Entering Gaussian System, Link 0=g09 Initial command: /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28757.inp" -scrdir="/scratch/" Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID= 28758. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Feb-2018 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=23GB %chk=IRC9af_Catphensil_m062xdef2tzvp_373tol.chk ---------------------------------------------------------------------- #p irc=(lqa,stepsize=10,maxpoints=3000,maxcyc=300,forward,calcfc,recal c=50) rm062x/def2tzvp scrf=(solvent=toluene,read,smd) int=grid=ultrafi ne scf=xqc temperature=373.15 empiricaldispersion=gd3 geom=connectivit y nosymm ---------------------------------------------------------------------- 1/6=300,10=4,14=-1,18=10,22=1,26=4,38=1,39=10,40=2,42=3000,44=3,45=2,57=2,71=50,112=373150/1,23; 2/12=2,15=1,17=6,18=5,29=1,40=1/2; 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32203,71=2,72=13,74=-55,75=-5,116=1,124=31,140=1/1,2,3; 4//1; 5/5=2,8=3,13=1,38=5,53=13/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,13=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/6=300,10=4,14=-1,18=10,22=1,26=4,39=10,42=3000,44=3,45=2,71=50/23(2); 2/15=1,29=1/2; 99/5=20/99; 2/15=1,29=1/2; 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32205,71=2,72=13,74=-55,75=-5,116=1,124=31,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,8=3,13=1,38=5,53=13/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,13=1,31=1/2; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/6=300,14=-1,18=10,22=1,26=4,39=10,42=3000,44=3,45=2,71=50/23(-8); 2/15=1,29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; Leave Link 1 at Tue Feb 27 13:06:46 2018, MaxMem= 3087007744 cpu: 2.2 (Enter /mnt/data/applications/G09/g09/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.04784 -0.0321 -0.06775 C -0.14132 -0.06957 1.72362 C 1.00977 -0.1484 2.50632 C -1.40268 -0.05588 2.31965 C 0.89866 -0.20628 3.88657 C -1.5007 -0.11111 3.70256 C -0.35574 -0.18465 4.48343 O -2.76834 0.02793 -0.50326 Si -4.07657 0.89725 -0.50706 H -1.1423 0.71405 -0.56494 C -0.11868 -1.6963 -0.79775 C 1.62318 0.39389 -0.66453 C -4.6571 1.41889 1.21098 C -5.58472 0.66797 1.93844 C -4.10792 2.54274 1.83695 C -5.94867 1.01951 3.23306 C -4.46321 2.90276 3.13092 C -5.38688 2.13917 3.833 H -6.03795 -0.20121 1.4747 H -3.39093 3.15181 1.29552 H -6.67537 0.42447 3.77341 H -4.02439 3.78019 3.59101 H -5.67168 2.41874 4.84004 H 1.49243 1.06756 -1.51372 H 2.21736 0.91768 0.08153 C 1.06827 -1.73664 -1.7702 C 2.21219 -0.94893 -1.12506 H -0.43843 -0.22486 5.56208 H 1.99243 -0.16404 2.05078 H -2.28438 -0.00769 1.68972 H 1.35614 -2.76374 -1.99163 H 0.78582 -1.26285 -2.71316 H 2.59347 -1.50072 -0.2617 H -0.00166 -2.42433 0.00671 H -1.09968 -1.82778 -1.25044 H 1.7912 -0.2653 4.49554 H -2.47894 -0.09149 4.16529 H 3.04383 -0.79501 -1.81176 O -3.83506 2.30999 -1.35342 H -4.62557 2.83509 -1.49714 O -5.41023 0.13408 -1.14239 H -5.18621 -0.60941 -1.70635 NAtoms= 42 NQM= 42 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 31 12 12 12 12 12 12 16 28 1 AtmWgt= 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 27.9769284 1.0078250 NucSpn= 1 0 0 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 15.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 14.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 12 12 12 12 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 1 1 1 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 1 1 1 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 1.0000000 Atom 41 42 IAtWgt= 16 1 AtmWgt= 15.9949146 1.0078250 NucSpn= 0 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 AtZNuc= 8.0000000 1.0000000 Leave Link 101 at Tue Feb 27 13:06:47 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path =3000 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 50 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 13:06:47 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.047843 -0.032100 -0.067753 2 6 0 -0.141319 -0.069566 1.723622 3 6 0 1.009769 -0.148404 2.506323 4 6 0 -1.402683 -0.055881 2.319650 5 6 0 0.898664 -0.206283 3.886566 6 6 0 -1.500702 -0.111105 3.702563 7 6 0 -0.355737 -0.184654 4.483429 8 8 0 -2.768335 0.027928 -0.503256 9 14 0 -4.076568 0.897248 -0.507057 10 1 0 -1.142302 0.714052 -0.564940 11 6 0 -0.118680 -1.696302 -0.797750 12 6 0 1.623184 0.393892 -0.664532 13 6 0 -4.657103 1.418894 1.210983 14 6 0 -5.584719 0.667966 1.938437 15 6 0 -4.107923 2.542741 1.836950 16 6 0 -5.948671 1.019513 3.233055 17 6 0 -4.463209 2.902764 3.130919 18 6 0 -5.386878 2.139166 3.832999 19 1 0 -6.037951 -0.201211 1.474699 20 1 0 -3.390932 3.151812 1.295524 21 1 0 -6.675369 0.424469 3.773412 22 1 0 -4.024388 3.780190 3.591009 23 1 0 -5.671684 2.418736 4.840037 24 1 0 1.492431 1.067563 -1.513720 25 1 0 2.217357 0.917680 0.081525 26 6 0 1.068272 -1.736643 -1.770202 27 6 0 2.212185 -0.948927 -1.125061 28 1 0 -0.438434 -0.224855 5.562083 29 1 0 1.992432 -0.164039 2.050782 30 1 0 -2.284379 -0.007686 1.689720 31 1 0 1.356139 -2.763738 -1.991627 32 1 0 0.785815 -1.262850 -2.713163 33 1 0 2.593471 -1.500721 -0.261696 34 1 0 -0.001663 -2.424331 0.006710 35 1 0 -1.099677 -1.827777 -1.250441 36 1 0 1.791196 -0.265295 4.495538 37 1 0 -2.478941 -0.091490 4.165294 38 1 0 3.043827 -0.795008 -1.811764 39 8 0 -3.835060 2.309993 -1.353422 40 1 0 -4.625571 2.835086 -1.497138 41 8 0 -5.410234 0.134077 -1.142389 42 1 0 -5.186213 -0.609408 -1.706348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794203 0.000000 3 C 2.785307 1.394217 0.000000 4 C 2.745150 1.395162 2.421432 0.000000 5 C 4.069749 2.403868 1.385917 2.788197 0.000000 6 C 4.041327 2.401220 2.781159 1.387482 2.408293 7 C 4.564135 2.770515 2.403096 2.407201 1.389329 8 O 2.755784 3.445244 4.833501 3.137009 5.724707 9 Si 4.157800 4.625672 6.003721 4.006044 6.728643 10 H 1.414842 2.617927 3.848103 2.996907 4.982817 11 C 1.818648 3.000683 3.819199 3.749377 5.019757 12 C 1.824814 3.005253 3.274856 4.273583 4.647325 13 C 4.998583 4.782323 6.020612 3.741036 6.377028 14 C 5.930589 5.497336 6.669050 4.261303 6.825963 15 C 5.171262 4.750888 5.820747 3.782084 6.068276 16 C 6.842587 6.098346 7.093099 4.759915 6.986820 17 C 6.191961 5.430835 6.297081 4.333423 6.243946 18 C 6.959566 6.069914 6.921715 4.793982 6.709101 19 H 6.187823 5.903352 7.123019 4.713891 7.343960 20 H 4.813737 4.595708 5.632373 3.910404 6.032490 21 H 7.673793 6.865823 7.809932 5.490481 7.601094 22 H 6.613093 5.778060 6.477124 4.817170 6.341590 23 H 7.856245 6.818257 7.528495 5.540799 7.139279 24 H 2.381706 3.800340 4.227562 4.933410 5.580173 25 H 2.460792 3.038830 2.911091 4.365972 4.180978 26 C 2.655092 4.055744 4.562301 5.065320 5.862576 27 C 2.658232 3.798322 3.908144 5.072557 5.233857 28 H 5.646660 3.853073 3.382426 3.386990 2.143719 29 H 2.944201 2.160753 1.083231 3.407462 2.137339 30 H 2.844539 2.144221 3.396771 1.084676 3.872639 31 H 3.624128 4.827424 5.214547 5.790570 6.426742 32 H 3.034456 4.687064 5.341833 5.619209 6.684721 33 H 3.028366 3.669982 3.463929 4.971937 4.664335 34 H 2.393835 2.917569 3.528584 3.594733 4.558904 35 H 2.393650 3.585360 4.624211 3.997121 5.745559 36 H 4.925451 3.384737 2.140390 3.870298 1.082101 37 H 4.881849 3.380343 3.863486 2.136820 3.391030 38 H 3.630706 4.813562 4.816779 6.114437 6.117131 39 O 4.634798 5.364161 6.664362 5.000528 7.496483 40 H 5.587440 6.238495 7.529009 5.771704 8.291644 41 O 5.471535 6.001413 7.389813 5.299270 8.075174 42 H 5.424124 6.124302 7.506618 5.552491 8.274595 6 7 8 9 10 6 C 0.000000 7 C 1.387842 0.000000 8 O 4.394899 5.543721 0.000000 9 Si 5.037138 6.318231 1.570734 0.000000 10 H 4.361298 5.187715 1.765943 2.940549 0.000000 11 C 4.967459 5.498375 3.174959 4.740873 2.629032 12 C 5.393070 5.545480 4.409691 5.724102 2.785738 13 C 4.302527 5.637554 2.905313 1.887007 4.000566 14 C 4.516446 5.877601 3.782001 2.882279 5.099420 15 C 4.161852 5.340546 3.687187 2.864088 4.231795 16 C 4.613368 5.856139 5.005776 4.184275 6.133454 17 C 4.264579 5.313451 4.934015 4.172104 5.429388 18 C 4.492560 5.579926 5.487914 4.700570 6.276085 19 H 5.055504 6.429641 3.828211 2.996830 5.381934 20 H 4.473638 5.523328 3.658126 2.966893 3.802675 21 H 5.202791 6.388498 5.806208 5.029881 7.037044 22 H 4.639355 5.474980 5.693869 5.010811 5.914350 23 H 5.009095 5.929933 6.534231 5.783661 7.255000 24 H 6.128435 6.399185 4.500667 5.661813 2.822582 25 H 5.290962 5.216580 5.098113 6.321419 3.427344 26 C 6.260444 6.598816 4.408902 5.916274 3.513574 27 C 6.147636 6.215585 5.113362 6.583214 3.785739 28 H 2.144567 1.082566 6.502359 7.164467 6.238380 29 H 3.864346 3.381138 5.406003 6.670954 4.176075 30 H 2.162494 3.399380 2.246024 2.976017 2.628448 31 H 6.900855 7.176945 5.198070 6.717222 4.513609 32 H 6.907693 7.365907 4.379701 5.759835 3.498662 33 H 5.865887 5.739867 5.580688 7.092241 4.353525 34 H 4.610582 5.018220 3.732039 5.282205 3.387815 35 H 5.257379 6.010871 2.605062 4.103689 2.632988 36 H 3.389569 2.148481 6.772241 7.797956 5.930680 37 H 1.082338 2.148926 4.679035 5.035959 4.981026 38 H 7.178319 7.180461 6.014204 7.434112 4.621202 39 O 6.072391 7.238631 2.658666 1.664484 3.227952 40 H 6.744015 7.944652 3.509596 2.244300 4.183413 41 O 6.230418 7.569634 2.720182 1.662751 4.345695 42 H 6.564116 7.863031 2.774844 2.222526 4.405403 11 12 13 14 15 11 C 0.000000 12 C 2.724105 0.000000 13 C 5.859756 6.634018 0.000000 14 C 6.553935 7.668405 1.397696 0.000000 15 C 6.389459 6.612152 1.398737 2.388725 0.000000 16 C 7.590246 8.539062 2.432371 1.389994 2.767252 17 C 7.447200 7.598952 2.434259 2.770220 1.389317 18 C 7.994283 8.509685 2.815374 2.406852 2.404747 19 H 6.514376 7.976431 2.145001 1.084408 3.374242 20 H 6.212378 6.048909 2.147869 3.375727 1.085443 21 H 8.269423 9.410753 3.410032 2.148474 3.850810 22 H 8.031670 7.840390 3.411828 3.853773 2.148251 23 H 8.919307 9.360308 3.898601 3.389991 3.388105 24 H 3.278299 1.091810 6.735296 7.884359 6.690822 25 H 3.614290 1.088116 6.984632 8.023894 6.762507 26 C 1.534974 2.463658 7.185040 7.987392 7.623494 27 C 2.469541 1.536936 7.632221 8.531769 7.804423 28 H 6.535662 6.588160 6.279423 6.357058 5.916194 29 H 3.862481 2.796527 6.886745 7.623521 6.677328 30 H 3.705291 4.579609 2.809651 3.377959 3.138737 31 H 2.177120 3.435567 7.994386 8.683174 8.524828 32 H 2.162128 2.764574 7.226066 8.120907 7.689910 33 H 2.771528 2.166401 7.953852 8.742230 8.103245 34 H 1.091272 3.321607 6.155792 6.668162 6.699474 35 H 1.088379 3.562734 5.408767 6.042622 6.138644 36 H 5.806402 5.204717 7.430031 7.862179 7.053564 37 H 5.725213 6.355332 3.969081 3.896347 3.874783 38 H 3.441222 2.178956 8.564034 9.521350 8.694896 39 O 5.492782 5.825671 2.836545 4.073560 3.210467 40 H 6.429206 6.760148 3.056225 4.173673 3.386675 41 O 5.609778 7.054418 2.785017 3.131608 4.046497 42 H 5.261823 6.961313 3.592323 3.882647 4.863508 16 17 18 19 20 16 C 0.000000 17 C 2.400763 0.000000 18 C 1.388945 1.388943 0.000000 19 H 2.142418 3.854548 3.385682 0.000000 20 H 3.852630 2.140205 3.383494 4.275696 0.000000 21 H 1.083583 3.383548 2.145681 2.466142 4.936178 22 H 3.384130 1.083570 2.146601 4.938093 2.462799 23 H 2.148706 2.148436 1.083236 4.280628 4.278177 24 H 8.826334 7.772405 8.778418 8.200432 6.006928 25 H 8.753658 7.607189 8.566795 8.446476 6.157763 26 C 9.048009 8.725959 9.385452 7.961491 7.292473 27 C 9.458726 8.803964 9.584594 8.682314 7.353245 28 H 6.110281 5.647245 5.750254 6.932666 6.190529 29 H 8.115398 7.228228 7.933175 8.051106 6.367566 30 H 4.106587 3.910892 4.339138 3.764703 3.370798 31 H 9.745283 9.602840 10.170202 8.558886 8.266425 32 H 9.269304 8.891450 9.619152 8.076450 7.280386 33 H 9.567291 8.983165 9.679942 8.899733 7.738480 34 H 7.591855 7.618662 8.029105 6.598032 6.651433 35 H 7.191769 7.272392 7.743261 5.870149 6.043848 36 H 7.946706 7.142574 7.599022 8.391967 6.983635 37 H 3.760641 3.738022 3.679992 4.462947 4.425643 38 H 10.469370 9.719013 10.561700 9.676369 8.163256 39 O 5.212337 4.566756 5.416298 4.376887 2.814751 40 H 5.236566 4.631399 5.429020 4.477246 3.069790 41 O 4.496490 5.179155 5.364272 2.712120 4.373525 42 H 5.256656 6.021398 6.187026 3.318304 5.136248 21 22 23 24 25 21 H 0.000000 22 H 4.280401 0.000000 23 H 2.474303 2.475321 0.000000 24 H 9.750912 7.990738 9.670597 0.000000 25 H 9.641258 7.711668 9.334537 1.758633 0.000000 26 C 9.765554 9.225682 10.314526 2.847677 3.434344 27 C 10.240599 9.137872 10.444086 2.176082 2.222633 28 H 6.520761 5.725782 5.907354 7.447521 6.196380 29 H 8.856894 7.357402 8.555077 3.804276 2.258026 30 H 4.879480 4.581543 5.223587 5.067789 4.869109 31 H 10.387755 10.145880 11.086928 3.863397 4.311901 32 H 10.029555 9.397494 10.597368 2.714552 3.822866 33 H 10.290765 9.302011 10.473901 3.062015 2.471422 34 H 8.175699 8.217396 8.886253 4.091130 4.012317 35 H 7.835819 7.965103 8.719521 3.895040 4.507148 36 H 8.525254 7.141788 7.938342 6.162544 4.589614 37 H 4.246150 4.208101 4.117052 7.026123 6.304824 38 H 11.275819 10.004102 11.425180 2.442300 2.683449 39 O 6.156865 5.161853 6.460956 5.472795 6.374116 40 H 6.147475 5.209979 6.436419 6.368231 7.279717 41 O 5.084289 6.133495 6.409169 6.975390 7.764802 42 H 5.771850 6.977134 7.229142 6.888659 7.767969 26 27 28 29 30 26 C 0.000000 27 C 1.531418 0.000000 28 H 7.636627 7.229658 0.000000 29 H 4.234038 3.278768 4.271070 0.000000 30 H 5.118654 5.387765 4.295331 4.294872 0.000000 31 H 1.089413 2.185701 8.168534 4.848131 5.865280 32 H 1.092446 2.157579 8.429467 5.035721 5.512432 33 H 2.158120 1.093277 6.688549 2.737795 5.461740 34 H 2.185198 2.891167 5.990879 3.641918 3.726055 35 H 2.231246 3.428779 7.029729 4.819464 3.655242 36 H 6.476649 5.677651 2.471923 2.455113 4.954724 37 H 7.107697 7.122480 2.476383 4.946676 2.484622 38 H 2.188886 1.089440 8.174646 4.052507 6.424177 39 O 6.371156 6.873273 8.110902 7.188122 4.127585 40 H 7.307196 7.823816 8.759450 8.085818 4.870174 41 O 6.772354 7.698991 8.354494 8.067508 4.220416 42 H 6.355574 7.428961 8.690188 8.114636 4.507326 31 32 33 34 35 31 H 0.000000 32 H 1.760269 0.000000 33 H 2.473634 3.055142 0.000000 34 H 2.439708 3.060534 2.767638 0.000000 35 H 2.730643 2.452301 3.837177 1.772552 0.000000 36 H 6.965257 7.346515 4.980080 5.293898 6.619273 37 H 7.730228 7.703498 6.878484 5.373349 5.852115 38 H 2.599334 2.475887 1.761693 3.903402 4.307008 39 O 7.286879 5.997215 7.552444 6.241692 4.961256 40 H 8.208057 6.896006 8.511175 7.162650 5.851075 41 O 7.409611 6.542917 8.216293 6.092497 4.737241 42 H 6.893830 6.091451 7.962722 5.753961 4.288595 36 37 38 39 40 36 H 0.000000 37 H 4.286413 0.000000 38 H 6.452266 8.168300 0.000000 39 O 8.514529 6.169474 7.561097 0.000000 40 H 9.311253 6.725772 8.490950 0.959836 0.000000 41 O 9.154579 6.067525 8.531261 2.694498 2.834959 42 H 9.341629 6.486427 8.232807 3.236213 3.496087 41 42 41 O 0.000000 42 H 0.959690 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3523954 0.1849931 0.1356661 Leave Link 202 at Tue Feb 27 13:06:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.2914032217 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030180586 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.2883851630 Hartrees. Force inversion solution in PCM. Using the following non-standard input for PCM: tabs=373.15 Eps=2.19630 EpsInf=2.13189 surfacetensionatinterface=27.49 alpha=1.2 --- end of non-standard input. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3671 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.48D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.29% GePol: Cavity surface area = 407.821 Ang**2 GePol: Cavity volume = 510.040 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0156001389 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2727850241 Hartrees. Leave Link 301 at Tue Feb 27 13:06:48 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43573 LenP2D= 93681. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.28D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 13:06:51 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 13:06:51 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46494081603 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Feb 27 13:07:04 2018, MaxMem= 3087007744 cpu: 139.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 7.71D-15 for 2418 716. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 7.45D-13 for 1554 1471. E= -1478.18275678326 DIIS: error= 2.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.18275678326 IErMin= 1 ErrMin= 2.55D-02 ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00 IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 GapD= 0.244 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.59D-03 MaxDP=3.97D-01 OVMax= 3.09D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.29D-03 CP: 1.00D+00 E= -1478.54475142057 Delta-E= -0.361994637315 Rises=F Damp=T DIIS: error= 8.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.54475142057 IErMin= 2 ErrMin= 8.46D-03 ErrMax= 8.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-02 BMatP= 1.03D+00 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.46D-02 Coeff-Com: 0.999D-02 0.990D+00 Coeff-En: 0.440D-01 0.956D+00 Coeff: 0.129D-01 0.987D+00 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.92D-03 MaxDP=2.14D-01 DE=-3.62D-01 OVMax= 2.03D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.44D-03 CP: 9.54D-01 4.66D-01 E= -1478.94556037838 Delta-E= -0.400808957807 Rises=F Damp=F DIIS: error= 5.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.94556037838 IErMin= 3 ErrMin= 5.14D-03 ErrMax= 5.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-02 BMatP= 7.36D-02 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.14D-02 Coeff-Com: -0.613D-01 0.459D+00 0.603D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.582D-01 0.435D+00 0.623D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.64D-04 MaxDP=5.38D-02 DE=-4.01D-01 OVMax= 7.03D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.59D-04 CP: 9.58D-01 5.85D-01 9.26D-01 E= -1478.97476372676 Delta-E= -0.029203348378 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.97476372676 IErMin= 4 ErrMin= 2.11D-03 ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-03 BMatP= 4.94D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: -0.343D-01 0.105D+00 0.324D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.114D+00 0.886D+00 Coeff: -0.336D-01 0.103D+00 0.319D+00 0.611D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=1.74D-02 DE=-2.92D-02 OVMax= 2.01D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 9.52D-05 CP: 9.57D-01 5.59D-01 9.53D-01 6.51D-01 E= -1478.98081324821 Delta-E= -0.006049521454 Rises=F Damp=F DIIS: error= 3.59D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98081324821 IErMin= 5 ErrMin= 3.59D-04 ErrMax= 3.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 8.32D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03 Coeff-Com: -0.907D-02 0.149D-01 0.771D-01 0.234D+00 0.683D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.904D-02 0.149D-01 0.768D-01 0.233D+00 0.684D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=3.91D-03 DE=-6.05D-03 OVMax= 2.88D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 9.57D-01 5.57D-01 9.55D-01 6.99D-01 8.74D-01 E= -1478.98100533260 Delta-E= -0.000192084389 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98100533260 IErMin= 6 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 2.79D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.175D-02 0.668D-03 0.119D-01 0.601D-01 0.296D+00 0.633D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.175D-02 0.667D-03 0.119D-01 0.600D-01 0.295D+00 0.634D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.10D-03 DE=-1.92D-04 OVMax= 7.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.52D-06 CP: 9.57D-01 5.58D-01 9.56D-01 6.97D-01 9.40D-01 CP: 9.47D-01 E= -1478.98102529591 Delta-E= -0.000019963313 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98102529591 IErMin= 7 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 2.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-03-0.169D-02-0.677D-02-0.146D-01-0.101D-01 0.157D+00 Coeff-Com: 0.876D+00 Coeff: 0.694D-03-0.169D-02-0.677D-02-0.146D-01-0.101D-01 0.157D+00 Coeff: 0.876D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=2.76D-04 DE=-2.00D-05 OVMax= 3.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.58D-01 CP: 1.04D+00 1.04D+00 E= -1478.98102652405 Delta-E= -0.000001228135 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98102652405 IErMin= 8 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-03-0.745D-03-0.355D-02-0.893D-02-0.174D-01 0.413D-01 Coeff-Com: 0.381D+00 0.608D+00 Coeff: 0.361D-03-0.745D-03-0.355D-02-0.893D-02-0.174D-01 0.413D-01 Coeff: 0.381D+00 0.608D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=4.24D-05 DE=-1.23D-06 OVMax= 1.72D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.01D-07 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.59D-01 CP: 1.05D+00 1.07D+00 1.04D+00 E= -1478.98102669468 Delta-E= -0.000000170628 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98102669468 IErMin= 9 ErrMin= 7.49D-06 ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-04-0.264D-04-0.463D-03-0.131D-02-0.565D-02-0.742D-02 Coeff-Com: 0.166D-01 0.268D+00 0.730D+00 Coeff: 0.271D-04-0.264D-04-0.463D-03-0.131D-02-0.565D-02-0.742D-02 Coeff: 0.166D-01 0.268D+00 0.730D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=1.80D-05 DE=-1.71D-07 OVMax= 6.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.05D-07 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.59D-01 CP: 1.05D+00 1.08D+00 1.13D+00 1.07D+00 E= -1478.98102672315 Delta-E= -0.000000028471 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1478.98102672315 IErMin=10 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-04 0.706D-04 0.191D-03 0.498D-03-0.274D-03-0.700D-02 Coeff-Com: -0.334D-01 0.267D-01 0.247D+00 0.767D+00 Coeff: -0.302D-04 0.706D-04 0.191D-03 0.498D-03-0.274D-03-0.700D-02 Coeff: -0.334D-01 0.267D-01 0.247D+00 0.767D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=9.81D-06 DE=-2.85D-08 OVMax= 1.68D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.79D-08 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.59D-01 CP: 1.06D+00 1.09D+00 1.17D+00 1.17D+00 1.03D+00 E= -1478.98102672554 Delta-E= -0.000000002392 Rises=F Damp=F DIIS: error= 5.52D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1478.98102672554 IErMin=11 ErrMin= 5.52D-07 ErrMax= 5.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.257D-04 0.108D-03 0.307D-03 0.460D-03-0.165D-02 Coeff-Com: -0.130D-01-0.191D-01 0.469D-02 0.266D+00 0.762D+00 Coeff: -0.125D-04 0.257D-04 0.108D-03 0.307D-03 0.460D-03-0.165D-02 Coeff: -0.130D-01-0.191D-01 0.469D-02 0.266D+00 0.762D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=2.70D-06 DE=-2.39D-09 OVMax= 6.58D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.59D-01 CP: 1.06D+00 1.09D+00 1.17D+00 1.20D+00 1.11D+00 CP: 1.11D+00 E= -1478.98102672580 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1478.98102672580 IErMin=12 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-06-0.232D-05 0.774D-05 0.222D-04 0.180D-03 0.532D-03 Coeff-Com: 0.885D-03-0.101D-01-0.362D-01-0.237D-01 0.261D+00 0.807D+00 Coeff: 0.813D-06-0.232D-05 0.774D-05 0.222D-04 0.180D-03 0.532D-03 Coeff: 0.885D-03-0.101D-01-0.362D-01-0.237D-01 0.261D+00 0.807D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.23D-06 DE=-2.56D-10 OVMax= 2.54D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.35D-09 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.59D-01 CP: 1.06D+00 1.09D+00 1.18D+00 1.21D+00 1.14D+00 CP: 1.20D+00 1.15D+00 E= -1478.98102672585 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 6.23D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1478.98102672585 IErMin=13 ErrMin= 6.23D-08 ErrMax= 6.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 2.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-05-0.316D-05-0.432D-05-0.163D-04 0.380D-04 0.356D-03 Coeff-Com: 0.137D-02-0.239D-02-0.145D-01-0.324D-01 0.387D-01 0.329D+00 Coeff-Com: 0.679D+00 Coeff: 0.139D-05-0.316D-05-0.432D-05-0.163D-04 0.380D-04 0.356D-03 Coeff: 0.137D-02-0.239D-02-0.145D-01-0.324D-01 0.387D-01 0.329D+00 Coeff: 0.679D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.99D-09 MaxDP=2.92D-07 DE=-4.96D-11 OVMax= 9.98D-07 Error on total polarization charges = 0.00861 SCF Done: E(RM062X) = -1478.98102673 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0036 KE= 1.473740172057D+03 PE=-7.414883471124D+03 EE= 2.494889487317D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.79 (included in total energy above) Leave Link 502 at Tue Feb 27 13:31:58 2018, MaxMem= 3087007744 cpu: 17841.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 13:31:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50334605D+02 Leave Link 801 at Tue Feb 27 13:31:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 42. Will process 43 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43573 LenP2D= 93681. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 7 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Tue Feb 27 13:32:05 2018, MaxMem= 3087007744 cpu: 72.7 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 13:32:06 2018, MaxMem= 3087007744 cpu: 4.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 42. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007304. G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 368 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Tue Feb 27 14:32:08 2018, MaxMem= 3087007744 cpu: 43076.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 1.11D-01 1.09D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.49D-02 3.55D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 2.79D-04 2.81D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 2.65D-06 1.92D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 2.39D-08 1.21D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 1.61D-10 1.30D-06. 107 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 8.43D-13 9.35D-08. 28 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 3.53D-15 3.64D-09. 17 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 9.66D-16 3.04D-09. 16 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 4.73D-15 4.57D-09. 16 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 7.11D-15 6.73D-09. 5 vectors produced by pass 11 Test12= 5.98D-14 1.00D-09 XBig12= 2.58D-15 3.29D-09. 5 vectors produced by pass 12 Test12= 5.98D-14 1.00D-09 XBig12= 3.31D-15 3.02D-09. 5 vectors produced by pass 13 Test12= 5.98D-14 1.00D-09 XBig12= 7.17D-15 5.76D-09. 5 vectors produced by pass 14 Test12= 5.98D-14 1.00D-09 XBig12= 6.78D-15 4.73D-09. 5 vectors produced by pass 15 Test12= 5.98D-14 1.00D-09 XBig12= 8.38D-15 6.35D-09. 5 vectors produced by pass 16 Test12= 5.98D-14 1.00D-09 XBig12= 2.72D-15 3.09D-09. 5 vectors produced by pass 17 Test12= 5.98D-14 1.00D-09 XBig12= 5.12D-15 3.71D-09. 4 vectors produced by pass 18 Test12= 5.98D-14 1.00D-09 XBig12= 3.80D-15 3.32D-09. 4 vectors produced by pass 19 Test12= 5.98D-14 1.00D-09 XBig12= 4.07D-15 3.87D-09. 4 vectors produced by pass 20 Test12= 5.98D-14 1.00D-09 XBig12= 4.04D-15 4.13D-09. 4 vectors produced by pass 21 Test12= 5.98D-14 1.00D-09 XBig12= 5.16D-15 5.20D-09. 1 vectors produced by pass 22 Test12= 5.98D-14 1.00D-09 XBig12= 2.26D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 974 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Tue Feb 27 19:22:51 2018, MaxMem= 3087007744 cpu: 209084.4 (Enter /mnt/data/applications/G09/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -78.08960 -66.97245 -19.57623 -19.57553 -19.50506 Alpha occ. eigenvalues -- -10.57311 -10.57200 -10.56805 -10.56399 -10.56028 Alpha occ. eigenvalues -- -10.55961 -10.55805 -10.55722 -10.55315 -10.55138 Alpha occ. eigenvalues -- -10.52503 -10.52281 -10.52233 -10.51967 -10.51830 Alpha occ. eigenvalues -- -10.49672 -6.90674 -5.50494 -5.02264 -5.02204 Alpha occ. eigenvalues -- -5.02121 -3.81755 -3.81679 -3.81565 -1.08854 Alpha occ. eigenvalues -- -1.06642 -0.98500 -0.96761 -0.95716 -0.93751 Alpha occ. eigenvalues -- -0.87438 -0.86103 -0.84264 -0.82187 -0.81719 Alpha occ. eigenvalues -- -0.80498 -0.71470 -0.70447 -0.68429 -0.66462 Alpha occ. eigenvalues -- -0.66057 -0.65777 -0.60925 -0.59294 -0.57937 Alpha occ. eigenvalues -- -0.56773 -0.56432 -0.54718 -0.54093 -0.53504 Alpha occ. eigenvalues -- -0.52138 -0.50539 -0.50244 -0.49906 -0.49223 Alpha occ. eigenvalues -- -0.46862 -0.46573 -0.46099 -0.45738 -0.45106 Alpha occ. eigenvalues -- -0.44623 -0.43495 -0.42954 -0.42398 -0.41953 Alpha occ. eigenvalues -- -0.41798 -0.41486 -0.41091 -0.40072 -0.39366 Alpha occ. eigenvalues -- -0.37664 -0.36526 -0.35398 -0.33092 -0.32868 Alpha occ. eigenvalues -- -0.32459 -0.29967 -0.29483 -0.28950 -0.28084 Alpha virt. eigenvalues -- -0.01654 0.00216 0.03289 0.03865 0.04121 Alpha virt. eigenvalues -- 0.04908 0.06792 0.06923 0.07987 0.09096 Alpha virt. eigenvalues -- 0.09473 0.10230 0.10277 0.10926 0.11142 Alpha virt. eigenvalues -- 0.11542 0.12065 0.12449 0.12759 0.12920 Alpha virt. eigenvalues -- 0.13168 0.13917 0.14270 0.15159 0.15947 Alpha virt. eigenvalues -- 0.16364 0.17592 0.17782 0.18250 0.18579 Alpha virt. eigenvalues -- 0.18961 0.19336 0.20028 0.20330 0.20938 Alpha virt. eigenvalues -- 0.21331 0.21377 0.22085 0.22937 0.23285 Alpha virt. eigenvalues -- 0.23519 0.24221 0.24357 0.24711 0.24914 Alpha virt. eigenvalues -- 0.25320 0.25992 0.26433 0.26597 0.27153 Alpha virt. eigenvalues -- 0.27518 0.27671 0.28628 0.29474 0.30463 Alpha virt. eigenvalues -- 0.30582 0.31141 0.31503 0.31865 0.32758 Alpha virt. eigenvalues -- 0.33074 0.33710 0.33839 0.34087 0.34700 Alpha virt. eigenvalues -- 0.34903 0.35081 0.35772 0.36403 0.36686 Alpha virt. eigenvalues -- 0.37743 0.38523 0.38848 0.39373 0.39755 Alpha virt. eigenvalues -- 0.40011 0.40361 0.40733 0.41337 0.41745 Alpha virt. eigenvalues -- 0.42534 0.42609 0.43105 0.43235 0.43711 Alpha virt. eigenvalues -- 0.44074 0.44595 0.44693 0.45140 0.45367 Alpha virt. eigenvalues -- 0.45859 0.45937 0.46312 0.46620 0.47064 Alpha virt. eigenvalues -- 0.47381 0.47537 0.47794 0.48181 0.48473 Alpha virt. eigenvalues -- 0.48675 0.49002 0.49366 0.50102 0.50819 Alpha virt. eigenvalues -- 0.51557 0.51743 0.52756 0.53227 0.53408 Alpha virt. eigenvalues -- 0.53887 0.54298 0.55220 0.55228 0.55870 Alpha virt. eigenvalues -- 0.56258 0.57962 0.58427 0.58604 0.58821 Alpha virt. eigenvalues -- 0.58987 0.59217 0.60234 0.60492 0.61146 Alpha virt. eigenvalues -- 0.62280 0.62690 0.62998 0.63583 0.64106 Alpha virt. eigenvalues -- 0.65317 0.66043 0.66697 0.67378 0.68100 Alpha virt. eigenvalues -- 0.69021 0.69499 0.70190 0.70975 0.71276 Alpha virt. eigenvalues -- 0.71634 0.72314 0.72901 0.73115 0.74131 Alpha virt. eigenvalues -- 0.74996 0.75808 0.76491 0.76740 0.76938 Alpha virt. eigenvalues -- 0.77673 0.78229 0.78702 0.79145 0.79466 Alpha virt. eigenvalues -- 0.80115 0.80721 0.81573 0.81929 0.82261 Alpha virt. eigenvalues -- 0.82861 0.83352 0.84170 0.85249 0.85819 Alpha virt. eigenvalues -- 0.86302 0.87140 0.88068 0.88499 0.89018 Alpha virt. eigenvalues -- 0.90030 0.90688 0.91489 0.92144 0.92499 Alpha virt. eigenvalues -- 0.93104 0.93855 0.94093 0.94290 0.95212 Alpha virt. eigenvalues -- 0.95613 0.96343 0.96751 0.98124 0.99261 Alpha virt. eigenvalues -- 0.99561 1.01170 1.02095 1.02828 1.03545 Alpha virt. eigenvalues -- 1.04185 1.04886 1.05575 1.06739 1.08115 Alpha virt. eigenvalues -- 1.08593 1.09449 1.09689 1.10338 1.10909 Alpha virt. eigenvalues -- 1.11688 1.12603 1.13276 1.13544 1.14053 Alpha virt. eigenvalues -- 1.15095 1.15318 1.16217 1.16921 1.17398 Alpha virt. eigenvalues -- 1.18535 1.18746 1.19230 1.20575 1.21158 Alpha virt. eigenvalues -- 1.21323 1.22965 1.23189 1.23873 1.24500 Alpha virt. eigenvalues -- 1.24986 1.26205 1.26382 1.27263 1.28082 Alpha virt. eigenvalues -- 1.28560 1.28755 1.29173 1.29910 1.30609 Alpha virt. eigenvalues -- 1.30708 1.31364 1.32410 1.33478 1.34621 Alpha virt. eigenvalues -- 1.34901 1.36791 1.37030 1.37449 1.37573 Alpha virt. eigenvalues -- 1.38742 1.39581 1.42050 1.42495 1.43152 Alpha virt. eigenvalues -- 1.43631 1.44502 1.45676 1.47253 1.48019 Alpha virt. eigenvalues -- 1.48771 1.49258 1.50440 1.50967 1.51846 Alpha virt. eigenvalues -- 1.52982 1.53315 1.53707 1.54561 1.55283 Alpha virt. eigenvalues -- 1.55398 1.56240 1.56610 1.57392 1.58364 Alpha virt. eigenvalues -- 1.58800 1.59151 1.59803 1.60286 1.60955 Alpha virt. eigenvalues -- 1.61377 1.61867 1.62546 1.62994 1.63956 Alpha virt. eigenvalues -- 1.64574 1.64794 1.65445 1.66257 1.66968 Alpha virt. eigenvalues -- 1.67929 1.68313 1.68871 1.69472 1.70614 Alpha virt. eigenvalues -- 1.71983 1.72134 1.73112 1.74048 1.74266 Alpha virt. eigenvalues -- 1.74920 1.75095 1.75526 1.76002 1.76574 Alpha virt. eigenvalues -- 1.77275 1.77480 1.78613 1.79133 1.79642 Alpha virt. eigenvalues -- 1.80391 1.80533 1.81271 1.81651 1.83247 Alpha virt. eigenvalues -- 1.84055 1.84787 1.85789 1.86757 1.87135 Alpha virt. eigenvalues -- 1.88185 1.89329 1.90256 1.91093 1.91401 Alpha virt. eigenvalues -- 1.92271 1.92492 1.93958 1.95743 1.96147 Alpha virt. eigenvalues -- 1.96544 1.97411 1.98234 1.98563 1.99205 Alpha virt. eigenvalues -- 1.99994 2.00896 2.01183 2.03364 2.05024 Alpha virt. eigenvalues -- 2.05909 2.06737 2.07220 2.07917 2.08911 Alpha virt. eigenvalues -- 2.09086 2.09659 2.10492 2.11440 2.12068 Alpha virt. eigenvalues -- 2.12329 2.13891 2.14216 2.14974 2.16581 Alpha virt. eigenvalues -- 2.16795 2.17492 2.18350 2.19631 2.19778 Alpha virt. eigenvalues -- 2.21086 2.21903 2.22798 2.23594 2.24271 Alpha virt. eigenvalues -- 2.24998 2.26293 2.27224 2.27885 2.29616 Alpha virt. eigenvalues -- 2.30187 2.30968 2.31373 2.32012 2.33747 Alpha virt. eigenvalues -- 2.34793 2.36398 2.36774 2.38373 2.38984 Alpha virt. eigenvalues -- 2.40209 2.40854 2.41013 2.42053 2.42408 Alpha virt. eigenvalues -- 2.44206 2.45196 2.45671 2.46324 2.46669 Alpha virt. eigenvalues -- 2.47759 2.49105 2.50319 2.50982 2.52382 Alpha virt. eigenvalues -- 2.52684 2.54251 2.54866 2.55749 2.56034 Alpha virt. eigenvalues -- 2.56595 2.57582 2.59009 2.60036 2.60401 Alpha virt. eigenvalues -- 2.60921 2.61149 2.62264 2.63542 2.63667 Alpha virt. eigenvalues -- 2.64189 2.64204 2.64655 2.65039 2.65413 Alpha virt. eigenvalues -- 2.66261 2.66439 2.67662 2.68189 2.69018 Alpha virt. eigenvalues -- 2.69157 2.69646 2.70125 2.70927 2.71229 Alpha virt. eigenvalues -- 2.71492 2.72168 2.72416 2.73458 2.74214 Alpha virt. eigenvalues -- 2.74344 2.74788 2.75003 2.76054 2.77014 Alpha virt. eigenvalues -- 2.77234 2.78152 2.79292 2.79700 2.80114 Alpha virt. eigenvalues -- 2.80430 2.81740 2.82807 2.82909 2.83910 Alpha virt. eigenvalues -- 2.84360 2.85263 2.85606 2.85852 2.86883 Alpha virt. eigenvalues -- 2.87683 2.88401 2.88705 2.89662 2.90074 Alpha virt. eigenvalues -- 2.90892 2.91503 2.92341 2.92930 2.94032 Alpha virt. eigenvalues -- 2.94287 2.96139 2.96449 2.97978 2.99195 Alpha virt. eigenvalues -- 2.99855 3.00759 3.01059 3.01631 3.03378 Alpha virt. eigenvalues -- 3.04882 3.05532 3.06912 3.07757 3.08293 Alpha virt. eigenvalues -- 3.08577 3.09420 3.10410 3.10884 3.11254 Alpha virt. eigenvalues -- 3.11886 3.12711 3.12924 3.13856 3.14478 Alpha virt. eigenvalues -- 3.15144 3.16166 3.16436 3.16947 3.17277 Alpha virt. eigenvalues -- 3.17991 3.18480 3.18650 3.19485 3.20400 Alpha virt. eigenvalues -- 3.20639 3.21827 3.22520 3.23802 3.25192 Alpha virt. eigenvalues -- 3.25917 3.26689 3.27112 3.28382 3.28813 Alpha virt. eigenvalues -- 3.29167 3.29540 3.30072 3.30829 3.31420 Alpha virt. eigenvalues -- 3.31541 3.32401 3.32951 3.34622 3.35262 Alpha virt. eigenvalues -- 3.36490 3.37015 3.37427 3.38423 3.38830 Alpha virt. eigenvalues -- 3.40293 3.40560 3.41057 3.41446 3.41610 Alpha virt. eigenvalues -- 3.42155 3.43475 3.43791 3.44055 3.44568 Alpha virt. eigenvalues -- 3.45079 3.46596 3.47146 3.47487 3.48707 Alpha virt. eigenvalues -- 3.49182 3.49826 3.50276 3.50595 3.51674 Alpha virt. eigenvalues -- 3.52907 3.53277 3.53554 3.54519 3.55458 Alpha virt. eigenvalues -- 3.55941 3.56779 3.57470 3.57857 3.58552 Alpha virt. eigenvalues -- 3.59008 3.59986 3.62505 3.63099 3.64157 Alpha virt. eigenvalues -- 3.66609 3.67528 3.68377 3.70040 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0.000009 -0.001929 15 C -0.000906 0.002534 -0.000229 -0.005560 -0.000002 -0.000528 16 C 0.000063 -0.000449 0.000024 -0.000712 -0.000021 -0.000359 17 C 0.000234 -0.000913 0.000014 -0.000404 -0.000023 -0.001235 18 C -0.000039 0.000151 0.000012 0.001238 -0.000021 -0.000546 19 H -0.000044 0.000083 -0.000002 0.000465 0.000001 -0.000013 20 H 0.000090 0.000724 0.000024 -0.000411 -0.000012 -0.000136 21 H 0.000001 -0.000002 0.000000 -0.000014 0.000000 0.000015 22 H 0.000006 -0.000023 0.000002 -0.000037 -0.000001 0.000014 23 H 0.000000 0.000000 0.000000 0.000022 0.000000 0.000014 24 H -0.040549 0.002905 0.000134 -0.000262 -0.000033 -0.000002 25 H -0.035961 -0.001271 -0.000628 -0.000141 0.000249 -0.000010 26 C -0.041634 -0.006799 -0.000188 0.003077 -0.000112 -0.000094 27 C -0.035376 0.010153 -0.004220 -0.002148 -0.000129 0.000082 28 H 0.000047 -0.001361 0.007022 0.005903 -0.037906 -0.036581 29 H -0.006709 -0.047894 0.399821 0.002995 -0.005198 -0.000248 30 H 0.012103 -0.089386 0.004100 0.391257 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-0.000034 25 H 0.457151 0.009002 -0.047823 0.000000 -0.003960 0.000005 26 C 0.009002 5.263826 0.201636 0.000000 -0.000044 0.000744 27 C -0.047823 0.201636 5.259011 0.000000 -0.002822 -0.000107 28 H 0.000000 0.000000 0.000000 0.490766 -0.000236 -0.000093 29 H -0.003960 -0.000044 -0.002822 -0.000236 0.481349 0.000049 30 H 0.000005 0.000744 -0.000107 -0.000093 0.000049 0.462518 31 H -0.000110 0.418188 -0.037131 0.000000 0.000017 -0.000001 32 H -0.000286 0.425962 -0.046324 0.000000 -0.000003 -0.000024 33 H -0.002703 -0.049089 0.434307 0.000000 0.001198 -0.000004 34 H -0.000290 -0.039385 -0.001023 -0.000001 0.000238 0.000154 35 H 0.000006 -0.022479 0.005942 0.000000 -0.000048 0.000833 36 H 0.000008 -0.000001 -0.000019 -0.003807 -0.002883 0.000043 37 H 0.000000 -0.000002 -0.000001 -0.003180 0.000058 -0.004303 38 H -0.002555 -0.033315 0.421454 0.000000 0.000092 0.000001 39 O 0.000000 0.000012 0.000000 0.000000 0.000000 -0.000176 40 H 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000121 41 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002233 42 H 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.000098 31 32 33 34 35 36 1 P 0.007094 -0.001972 -0.001273 -0.039128 -0.023579 -0.000383 2 C -0.000210 0.000550 -0.000449 0.003875 0.001257 0.005766 3 C 0.000001 -0.000050 -0.000595 0.001056 -0.000195 -0.032790 4 C -0.000044 -0.000087 0.000114 -0.001053 0.000284 -0.000391 5 C 0.000002 0.000003 -0.000029 0.000166 0.000007 0.411698 6 C 0.000002 0.000000 -0.000025 -0.000112 -0.000198 0.004006 7 C -0.000001 0.000000 0.000020 -0.000051 0.000025 -0.031044 8 O -0.000019 0.000479 0.000009 -0.000506 0.017350 0.000000 9 Si -0.000006 0.000119 0.000003 0.000003 -0.000064 0.000000 10 H -0.000082 0.000507 0.000036 0.001943 -0.002952 0.000003 11 C -0.034384 -0.043605 0.002711 0.406828 0.394753 0.000018 12 C 0.006880 0.003375 -0.044771 0.003196 0.001446 0.000119 13 C 0.000000 0.000004 0.000000 0.000020 0.000210 0.000000 14 C 0.000000 0.000000 0.000000 0.000002 0.000008 0.000000 15 C 0.000000 0.000000 0.000000 0.000002 0.000015 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000033 0.000896 0.003517 -0.000111 -0.000224 -0.000001 25 H -0.000110 -0.000286 -0.002703 -0.000290 0.000006 0.000008 26 C 0.418188 0.425962 -0.049089 -0.039385 -0.022479 -0.000001 27 C -0.037131 -0.046324 0.434307 -0.001023 0.005942 -0.000019 28 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.003807 29 H 0.000017 -0.000003 0.001198 0.000238 -0.000048 -0.002883 30 H -0.000001 -0.000024 -0.000004 0.000154 0.000833 0.000043 31 H 0.503010 -0.011519 -0.003518 -0.005312 -0.002917 0.000000 32 H -0.011519 0.493549 0.005238 0.004331 -0.002928 0.000000 33 H -0.003518 0.005238 0.497022 0.001424 -0.000145 0.000001 34 H -0.005312 0.004331 0.001424 0.479064 -0.004705 0.000009 35 H -0.002917 -0.002928 -0.000145 -0.004705 0.429106 0.000000 36 H 0.000000 0.000000 0.000001 0.000009 0.000000 0.489941 37 H 0.000000 0.000000 0.000000 0.000006 -0.000005 -0.000171 38 H -0.001808 -0.003446 -0.012028 -0.000168 -0.000099 0.000000 39 O 0.000000 -0.000001 0.000000 -0.000001 0.000028 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 41 O 0.000000 0.000000 0.000000 -0.000001 -0.000104 0.000000 42 H 0.000000 0.000000 0.000000 0.000001 0.000080 0.000000 37 38 39 40 41 42 1 P -0.000342 0.007836 0.000434 -0.000085 -0.000355 0.000042 2 C 0.007567 -0.000447 0.000041 0.000031 0.000130 0.000002 3 C -0.000349 0.000152 -0.000001 0.000000 0.000000 0.000000 4 C -0.025635 0.000056 0.000030 0.000028 0.000668 0.000028 5 C 0.004244 0.000006 0.000000 0.000000 0.000000 0.000000 6 C 0.406418 -0.000001 0.000003 -0.000004 -0.000006 0.000000 7 C -0.031978 0.000000 0.000000 0.000000 -0.000001 0.000000 8 O -0.000045 0.000005 -0.026783 0.001459 -0.034714 -0.001556 9 Si 0.000348 -0.000001 0.433015 -0.024743 0.453669 -0.027582 10 H 0.000038 -0.000096 -0.000894 0.000187 -0.000240 -0.000028 11 C 0.000018 0.005508 -0.000052 0.000002 0.000047 -0.000043 12 C 0.000003 -0.037271 -0.000031 -0.000001 -0.000001 0.000000 13 C 0.000224 0.000000 -0.058570 0.005971 -0.080783 0.008009 14 C 0.000326 0.000000 0.000078 -0.000288 0.012993 -0.001698 15 C -0.000613 0.000000 -0.008205 -0.002531 -0.001928 -0.000225 16 C 0.000107 0.000000 -0.000063 0.000068 -0.002566 -0.000085 17 C -0.000170 0.000000 0.000270 -0.000017 -0.000156 0.000007 18 C 0.000129 0.000000 -0.000070 -0.000036 0.000287 0.000008 19 H 0.000052 0.000000 -0.000088 -0.000065 0.016006 -0.000548 20 H -0.000023 0.000000 0.010054 -0.001254 0.000246 -0.000021 21 H -0.000016 0.000000 0.000004 0.000000 -0.000107 -0.000002 22 H 0.000004 0.000000 -0.000009 0.000001 0.000001 0.000000 23 H -0.000050 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.004317 0.000006 0.000000 0.000000 0.000000 25 H 0.000000 -0.002555 0.000000 0.000000 0.000000 0.000000 26 C -0.000002 -0.033315 0.000012 -0.000001 0.000000 -0.000002 27 C -0.000001 0.421454 0.000000 0.000000 0.000000 0.000000 28 H -0.003180 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000058 0.000092 0.000000 0.000000 0.000000 0.000000 30 H -0.004303 0.000001 -0.000176 -0.000121 -0.002233 -0.000098 31 H 0.000000 -0.001808 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.003446 -0.000001 0.000000 0.000000 0.000000 33 H 0.000000 -0.012028 0.000000 0.000000 0.000000 0.000000 34 H 0.000006 -0.000168 -0.000001 0.000000 -0.000001 0.000001 35 H -0.000005 -0.000099 0.000028 -0.000001 -0.000104 0.000080 36 H -0.000171 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.466846 0.000000 0.000001 0.000000 0.000008 0.000000 38 H 0.000000 0.495893 0.000000 0.000000 0.000000 0.000000 39 O 0.000001 0.000000 7.979409 0.299632 -0.031979 -0.000314 40 H 0.000000 0.000000 0.299632 0.402430 -0.001004 0.000196 41 O 0.000008 0.000000 -0.031979 -0.001004 7.974194 0.300935 42 H 0.000000 0.000000 -0.000314 0.000196 0.300935 0.396949 Mulliken charges: 1 1 P 0.382520 2 C -0.034569 3 C -0.165023 4 C -0.164129 5 C -0.174778 6 C -0.179640 7 C -0.125392 8 O -0.767266 9 Si 0.715722 10 H 0.227241 11 C -0.368012 12 C -0.447813 13 C -0.184412 14 C -0.142946 15 C -0.141626 16 C -0.174298 17 C -0.169306 18 C -0.148819 19 H 0.150093 20 H 0.159846 21 H 0.143100 22 H 0.142182 23 H 0.145709 24 H 0.207700 25 H 0.204090 26 C -0.274722 27 C -0.260618 28 H 0.161553 29 H 0.177065 30 H 0.249343 31 H 0.161899 32 H 0.175230 33 H 0.169030 34 H 0.189530 35 H 0.209296 36 H 0.159882 37 H 0.180486 38 H 0.164549 39 O -0.595781 40 H 0.320144 41 O -0.603007 42 H 0.325945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.609761 2 C -0.034569 3 C 0.012042 4 C 0.085214 5 C -0.014896 6 C 0.000846 7 C 0.036161 8 O -0.767266 9 Si 0.715722 11 C 0.030815 12 C -0.036023 13 C -0.184412 14 C 0.007147 15 C 0.018220 16 C -0.031197 17 C -0.027124 18 C -0.003110 26 C 0.062408 27 C 0.072961 39 O -0.275637 41 O -0.277062 APT charges: 1 1 P 0.333420 2 C -0.336594 3 C -0.447131 4 C -0.433289 5 C -0.638484 6 C -0.560818 7 C -0.739268 8 O -1.273944 9 Si 0.648236 10 H 0.369284 11 C -0.738347 12 C -0.868569 13 C -0.457349 14 C -0.617761 15 C -0.203914 16 C -0.743688 17 C -0.582350 18 C -0.844897 19 H 0.425566 20 H -0.064262 21 H 1.110774 22 H 0.587894 23 H 1.196500 24 H 0.434883 25 H 0.429957 26 C -1.052973 27 C -1.031211 28 H 1.065000 29 H 0.289001 30 H 0.326835 31 H 0.645305 32 H 0.386212 33 H 0.367802 34 H 0.409584 35 H 0.428223 36 H 0.806790 37 H 0.823202 38 H 0.649218 39 O -1.548758 40 H 1.294057 41 O -0.333672 42 H 0.489535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.702704 2 C -0.336594 3 C -0.158130 4 C -0.106454 5 C 0.168306 6 C 0.262384 7 C 0.325732 8 O -1.273944 9 Si 0.648236 11 C 0.099461 12 C -0.003730 13 C -0.457349 14 C -0.192195 15 C -0.268176 16 C 0.367086 17 C 0.005544 18 C 0.351604 26 C -0.021455 27 C -0.014191 39 O -0.254701 41 O 0.155863 Electronic spatial extent (au): = 11221.2611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.8074 Y= -2.9177 Z= 1.0906 Tot= 11.2474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -167.9123 YY= -137.6217 ZZ= -124.2605 XY= 7.8721 XZ= -3.6779 YZ= 3.0533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6475 YY= 5.6432 ZZ= 19.0043 XY= 7.8721 XZ= -3.6779 YZ= 3.0533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1020.4540 YYY= -176.8382 ZZZ= -363.7526 XYY= 278.7859 XXY= -105.0203 XXZ= -131.4032 XZZ= 267.1830 YZZ= -64.1942 YYZ= -158.8364 XYZ= -1.2303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10396.7703 YYYY= -1549.9987 ZZZZ= -3956.1630 XXXY= 1553.0494 XXXZ= 1237.9656 YYYX= 1250.9100 YYYZ= -465.9660 ZZZX= 1170.7946 ZZZY= -449.0328 XXYY= -1824.4598 XXZZ= -2131.3724 YYZZ= -1013.5183 XXYZ= -210.4389 YYXZ= 459.4531 ZZXY= 415.0984 N-N= 1.967272785024D+03 E-N=-7.414883466986D+03 KE= 1.473740172057D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 299.300 15.122 248.806 -17.500 13.036 321.852 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 27 19:22:54 2018, MaxMem= 3087007744 cpu: 24.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43573 LenP2D= 93681. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 368 Leave Link 701 at Tue Feb 27 19:25:17 2018, MaxMem= 3087007744 cpu: 1716.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 19:25:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 20:16:45 2018, MaxMem= 3087007744 cpu: 37015.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.25197144D+00-1.14793054D+00 4.29062773D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002427 -0.000007146 -0.000001927 2 6 -0.000001105 0.000002148 -0.000000164 3 6 0.000002906 0.000005274 -0.000000242 4 6 0.000003165 0.000004900 0.000000785 5 6 0.000001168 0.000010676 -0.000001071 6 6 0.000002688 0.000009798 0.000000008 7 6 0.000007107 0.000012854 -0.000001221 8 8 -0.000011147 -0.000000145 0.000001368 9 14 -0.000004877 -0.000007872 -0.000008349 10 1 -0.000000178 -0.000002744 -0.000000565 11 6 -0.000002019 -0.000008688 0.000005275 12 6 -0.000002742 -0.000006626 -0.000005590 13 6 -0.000001581 0.000005401 0.000008362 14 6 0.000005609 0.000007777 0.000000706 15 6 -0.000003546 -0.000004732 -0.000007561 16 6 0.000006944 0.000016230 0.000005565 17 6 -0.000002881 0.000002411 -0.000002992 18 6 0.000005175 0.000007224 -0.000010741 19 1 0.000005559 0.000009659 0.000006141 20 1 -0.000006223 -0.000005749 -0.000000555 21 1 0.000008135 0.000009953 -0.000001292 22 1 -0.000003592 -0.000004664 -0.000007488 23 1 0.000003042 0.000004551 -0.000005060 24 1 -0.000001087 -0.000005788 -0.000002048 25 1 -0.000000936 -0.000001308 -0.000003705 26 6 -0.000005568 -0.000011033 0.000003182 27 6 -0.000002555 -0.000008386 0.000000294 28 1 0.000002841 0.000006949 -0.000000626 29 1 -0.000001274 0.000001243 -0.000000541 30 1 0.000000766 0.000000806 0.000001140 31 1 -0.000002650 -0.000002998 0.000003842 32 1 -0.000001127 -0.000007610 0.000003788 33 1 -0.000001861 -0.000000293 -0.000001760 34 1 -0.000000483 0.000001505 -0.000000522 35 1 0.000002310 -0.000003134 0.000004668 36 1 0.000001569 0.000005225 -0.000001081 37 1 0.000004493 0.000004821 0.000000229 38 1 -0.000004126 -0.000004921 0.000000826 39 8 -0.000001243 -0.000027913 0.000005414 40 1 -0.000006290 -0.000001788 -0.000003439 41 8 0.000008546 -0.000003392 0.000011831 42 1 -0.000000504 -0.000002478 0.000005117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027913 RMS 0.000005769 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 20:16:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Current Structure is TS -> form Hessian eigenvectors. Diagonalizing Hessian. Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1115 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. Point Number 1 in FORWARD path direction. Using LQA Reaction Path Following. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 20:16:46 2018, MaxMem= 3087007744 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.006333 -0.463526 -1.033338 2 6 0 1.915349 -0.501738 0.758537 3 6 0 3.065765 -0.579808 1.541777 4 6 0 0.653792 -0.487168 1.354569 5 6 0 2.954327 -0.637166 2.921970 6 6 0 0.555053 -0.542164 2.737382 7 6 0 1.699819 -0.615646 3.518550 8 8 0 -0.711268 -0.400055 -1.470579 9 14 0 -2.021930 0.467538 -1.472475 10 1 0 0.873916 0.250399 -1.522302 11 6 0 1.939068 -2.129765 -1.761259 12 6 0 3.677469 -0.035991 -1.630987 13 6 0 -2.601478 0.987700 0.245790 14 6 0 -3.529223 0.236813 0.973095 15 6 0 -2.052324 2.111667 0.871609 16 6 0 -3.893198 0.588464 2.267679 17 6 0 -2.407720 2.471717 2.165520 18 6 0 -3.331399 1.708117 2.867568 19 1 0 -3.982493 -0.632375 0.509449 20 1 0 -1.335196 2.720673 0.330325 21 1 0 -4.619890 -0.006574 2.808014 22 1 0 -1.968871 3.349119 2.625580 23 1 0 -3.616185 1.987681 3.874605 24 1 0 3.548261 0.637762 -2.480254 25 1 0 4.270403 0.487577 -0.883741 26 6 0 3.124401 -2.167945 -2.735394 27 6 0 4.267453 -1.379095 -2.090485 28 1 0 1.616880 -0.655743 4.597187 29 1 0 4.048501 -0.595714 1.086348 30 1 0 -0.228187 -0.438729 0.725366 31 1 0 3.413690 -3.194385 -2.958147 32 1 0 2.840572 -1.693605 -3.677718 33 1 0 4.648565 -1.930123 -1.226554 34 1 0 2.057433 -2.859464 -0.958654 35 1 0 0.958244 -2.262059 -2.214157 36 1 0 3.846674 -0.695962 3.531258 37 1 0 -0.423315 -0.522386 3.199861 38 1 0 5.099394 -1.224859 -2.776834 39 8 0 -1.779730 1.879261 -2.318906 40 1 0 -2.569438 2.405625 -2.462382 41 8 0 -3.353996 -0.297598 -2.107292 42 1 0 -3.131039 -1.039390 -2.673906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794590 0.000000 3 C 2.786958 1.393922 0.000000 4 C 2.744453 1.395346 2.421000 0.000000 5 C 4.071032 2.403801 1.385872 2.787778 0.000000 6 C 4.041129 2.401638 2.781109 1.387424 2.408239 7 C 4.564731 2.770758 2.403066 2.406968 1.389303 8 O 2.753282 3.446507 4.834520 3.138860 5.726019 9 Si 4.157719 4.628074 6.005605 4.007883 6.730130 10 H 1.425182 2.617732 3.857723 2.978061 4.986726 11 C 1.819546 3.000068 3.818621 3.749459 5.019088 12 C 1.825559 3.005298 3.276637 4.273140 4.649061 13 C 4.997414 4.783624 6.021155 3.741846 6.377233 14 C 5.929471 5.498623 6.669643 4.262310 6.826300 15 C 5.170410 4.752378 5.821340 3.782890 6.068494 16 C 6.841627 6.099611 7.093586 4.760869 6.987050 17 C 6.191301 5.432307 6.297610 4.334224 6.244110 18 C 6.958771 6.071230 6.922141 4.794809 6.709222 19 H 6.186659 5.904545 7.123652 4.714919 7.344369 20 H 4.812953 4.597101 5.632872 3.910932 6.032554 21 H 7.672784 6.866941 7.810329 5.491375 7.601276 22 H 6.612578 5.779456 6.477550 4.817772 6.341623 23 H 7.855509 6.819454 7.528781 5.541495 7.139255 24 H 2.384102 3.801925 4.229895 4.934499 5.582313 25 H 2.460282 3.036792 2.910945 4.363488 4.180973 26 C 2.655582 4.055318 4.562873 5.065246 5.863274 27 C 2.658663 3.797246 3.908483 5.071732 5.234450 28 H 5.647249 3.853314 3.382390 3.386817 2.143703 29 H 2.946352 2.160239 1.083254 3.407018 2.137392 30 H 2.843718 2.144718 3.396550 1.084496 3.872060 31 H 3.625346 4.827951 5.215974 5.791854 6.428542 32 H 3.033446 4.685824 5.341759 5.617954 6.684675 33 H 3.028139 3.667607 3.462985 4.970163 4.663950 34 H 2.397646 2.920240 3.530683 3.598471 4.560951 35 H 2.393230 3.584926 4.623706 3.997341 5.744948 36 H 4.927110 3.384630 2.140407 3.869892 1.082114 37 H 4.881252 3.380804 3.863447 2.136938 3.390998 38 H 3.631313 4.812473 4.816860 6.113596 6.117439 39 O 4.634179 5.365950 6.665637 5.001643 7.497365 40 H 5.586759 6.240224 7.530048 5.772918 8.292274 41 O 5.469373 6.001720 7.389769 5.299319 8.074882 42 H 5.423623 6.126726 7.508900 5.555044 8.276914 6 7 8 9 10 6 C 0.000000 7 C 1.387845 0.000000 8 O 4.396669 5.545379 0.000000 9 Si 5.038177 6.319417 1.571800 0.000000 10 H 4.344506 5.180959 1.714227 2.904403 0.000000 11 C 4.967267 5.497834 3.178154 4.745406 2.618554 12 C 5.393361 5.546605 4.406731 5.723794 2.820238 13 C 4.302581 5.637627 2.905974 1.886499 3.968391 14 C 4.516727 5.877832 3.783916 2.882009 5.061109 15 C 4.162011 5.340703 3.686872 2.863357 4.214025 16 C 4.613661 5.856312 5.007636 4.183900 6.099477 17 C 4.264800 5.313602 4.934192 4.171400 5.413263 18 C 4.492796 5.580036 5.488990 4.699971 6.251446 19 H 5.055803 6.429902 3.830849 2.996939 5.337791 20 H 4.473596 5.523325 3.656704 2.966194 3.796664 21 H 5.203064 6.388626 5.808486 5.029589 6.999969 22 H 4.639479 5.475037 5.693540 5.010028 5.906643 23 H 5.009253 5.929923 6.535352 5.783057 7.232272 24 H 6.129865 6.401048 4.498899 5.663181 2.867027 25 H 5.289303 5.215858 5.094047 6.319847 3.464121 26 C 6.260670 6.599309 4.408803 5.918230 3.519185 27 C 6.147411 6.215856 5.111796 6.583944 3.807122 28 H 2.144587 1.082563 6.504109 7.165437 6.230669 29 H 3.864319 3.381170 5.406622 6.672946 4.195110 30 H 2.161567 3.398586 2.248786 2.978143 2.596447 31 H 6.902545 7.178778 5.199655 6.720332 4.514271 32 H 6.906730 7.365432 4.377247 5.759996 3.506095 33 H 5.864816 5.739248 5.579289 7.092584 4.369224 34 H 4.613860 5.020753 3.738510 5.289059 3.374857 35 H 5.257218 6.010370 2.609068 4.108798 2.607340 36 H 3.389493 2.148395 6.773534 7.799460 5.938969 37 H 1.082350 2.148944 4.680907 5.036491 4.957704 38 H 7.178000 7.180537 6.012519 7.434972 4.648107 39 O 6.072936 7.239317 2.656417 1.663751 3.213971 40 H 6.744587 7.945199 3.508321 2.244073 4.169585 41 O 6.229874 7.569168 2.720278 1.662175 4.303226 42 H 6.566319 7.865320 2.777056 2.223599 4.362272 11 12 13 14 15 11 C 0.000000 12 C 2.724499 0.000000 13 C 5.862029 6.632904 0.000000 14 C 6.555882 7.667599 1.397682 0.000000 15 C 6.391631 6.611048 1.398757 2.388850 0.000000 16 C 7.591866 8.538415 2.432275 1.389994 2.767304 17 C 7.449013 7.598131 2.434176 2.770278 1.389298 18 C 7.995824 8.509004 2.815228 2.406844 2.404732 19 H 6.516378 7.975724 2.145079 1.084394 3.374386 20 H 6.214682 6.047541 2.147979 3.375865 1.085426 21 H 8.270799 9.410194 3.409920 2.148422 3.850844 22 H 8.033337 7.839546 3.411729 3.853810 2.148177 23 H 8.920603 9.359711 3.898448 3.389965 3.388070 24 H 3.281107 1.091738 6.735953 7.885250 6.691333 25 H 3.613259 1.088150 6.982028 8.021526 6.759867 26 C 1.534735 2.463904 7.185488 7.987895 7.623912 27 C 2.468456 1.537253 7.631652 8.531403 7.803781 28 H 6.535012 6.589406 6.279339 6.357128 5.916210 29 H 3.861591 2.799082 6.887377 7.624161 6.678031 30 H 3.706737 4.579164 2.810196 3.378545 3.139010 31 H 2.177262 3.436041 7.996080 8.685150 8.526343 32 H 2.162350 2.763546 7.224903 8.119782 7.688752 33 H 2.768961 2.166640 7.952648 8.741297 8.101868 34 H 1.091167 3.323935 6.160909 6.673028 6.704633 35 H 1.088409 3.562254 5.411459 6.044857 6.141250 36 H 5.805643 5.207011 7.430187 7.862450 7.053701 37 H 5.725140 6.355321 3.968789 3.896349 3.874618 38 H 3.440627 2.179046 8.563592 9.521107 8.694286 39 O 5.496609 5.824298 2.836867 4.073773 3.210561 40 H 6.433347 6.758443 3.057079 4.174618 3.386638 41 O 5.611871 7.052432 2.784828 3.131307 4.046326 42 H 5.265722 6.960623 3.593627 3.884310 4.864511 16 17 18 19 20 16 C 0.000000 17 C 2.400775 0.000000 18 C 1.388924 1.388934 0.000000 19 H 2.142380 3.854591 3.385640 0.000000 20 H 3.852665 2.140147 3.383445 4.275887 0.000000 21 H 1.083565 3.383551 2.145675 2.466029 4.936196 22 H 3.384131 1.083548 2.146608 4.938115 2.462658 23 H 2.148664 2.148406 1.083228 4.280555 4.278097 24 H 8.827265 7.773051 8.779214 8.201454 6.007164 25 H 8.751343 7.604744 8.564429 8.444263 6.154950 26 C 9.048493 8.726384 9.385862 7.962093 7.292819 27 C 9.458388 8.803423 9.584139 8.682100 7.352420 28 H 6.110288 5.647248 5.750207 6.932757 6.190399 29 H 8.115935 7.228868 7.933682 8.051772 6.368217 30 H 4.106843 3.910895 4.339113 3.765493 3.370956 31 H 9.747298 9.604451 10.172006 8.561054 8.267640 32 H 9.268184 8.890327 9.617989 8.075444 7.279237 33 H 9.566329 8.981844 9.678763 8.899046 7.736870 34 H 7.596541 7.623617 8.033821 6.602724 6.656525 35 H 7.193665 7.274608 7.745145 5.872375 6.046641 36 H 7.946823 7.142609 7.599001 8.392332 6.983634 37 H 3.760723 3.737964 3.680016 4.462977 4.425290 38 H 10.469095 9.718451 10.561245 9.676331 8.162451 39 O 5.212452 4.566777 5.416316 4.377223 2.814961 40 H 5.237164 4.631199 5.429132 4.478611 3.069499 41 O 4.496244 5.178945 5.364013 2.711903 4.373498 42 H 5.258332 6.022550 6.188447 3.320299 5.136977 21 22 23 24 25 21 H 0.000000 22 H 4.280404 0.000000 23 H 2.474287 2.475322 0.000000 24 H 9.751904 7.991229 9.671391 0.000000 25 H 9.639012 7.709234 9.332226 1.758664 0.000000 26 C 9.766009 9.226020 10.314883 2.848989 3.434200 27 C 10.240311 9.137232 10.443621 2.176434 2.222769 28 H 6.520725 5.725710 5.907181 7.449400 6.195880 29 H 8.857326 7.357969 8.555450 3.806882 2.259205 30 H 4.879675 4.581330 5.223381 5.069161 4.866681 31 H 10.389858 10.147286 11.088708 3.864174 4.312071 32 H 10.028423 9.396349 10.596186 2.714777 3.822078 33 H 10.289899 9.300526 10.472684 3.062101 2.470991 34 H 8.180061 8.222186 8.890734 4.094926 4.013169 35 H 7.837409 7.967206 8.721165 3.897173 4.505652 36 H 8.525317 7.141673 7.938142 6.164912 4.590482 37 H 4.246274 4.207979 4.117054 7.027309 6.302921 38 H 11.275603 10.003385 11.424683 2.441992 2.683926 39 O 6.156962 5.161802 6.460952 5.473102 6.371860 40 H 6.148181 5.209436 6.436440 6.368038 7.276980 41 O 5.084035 6.133285 6.408926 6.975324 7.761767 42 H 5.773632 6.978123 7.230596 6.889368 7.766445 26 27 28 29 30 26 C 0.000000 27 C 1.531261 0.000000 28 H 7.637154 7.230057 0.000000 29 H 4.234570 3.279312 4.271109 0.000000 30 H 5.119267 5.387400 4.294457 4.294766 0.000000 31 H 1.089443 2.185641 8.170452 4.849125 5.867297 32 H 1.092488 2.157363 8.429035 5.035949 5.511727 33 H 2.157831 1.093277 6.688132 2.736830 5.460491 34 H 2.184817 2.890800 5.993149 3.642931 3.730943 35 H 2.229974 3.427213 7.029115 4.818686 3.656904 36 H 6.477603 5.678707 2.471802 2.455274 4.954159 37 H 7.107841 7.122149 2.476429 4.946661 2.483586 38 H 2.189001 1.089491 8.174838 4.052700 6.423902 39 O 6.372114 6.872953 8.111445 7.189543 4.128917 40 H 7.308343 7.823394 8.759837 8.086942 4.871708 41 O 6.772173 7.697818 8.353916 8.067538 4.220728 42 H 6.356725 7.429231 8.692451 8.116782 4.510254 31 32 33 34 35 31 H 0.000000 32 H 1.760280 0.000000 33 H 2.474204 3.054993 0.000000 34 H 2.439176 3.060366 2.765757 0.000000 35 H 2.729830 2.451185 3.834581 1.772399 0.000000 36 H 6.967206 7.346895 4.980257 5.295416 6.618571 37 H 7.731963 7.702324 6.877415 5.376736 5.852073 38 H 2.598751 2.476609 1.761821 3.902722 4.305986 39 O 7.288493 5.996577 7.551663 6.247369 4.965683 40 H 8.209977 6.895574 8.510320 7.168703 5.856059 41 O 7.410594 6.541234 8.214732 6.096400 4.739825 42 H 6.896251 6.090630 7.963069 5.759774 4.292846 36 37 38 39 40 36 H 0.000000 37 H 4.286346 0.000000 38 H 6.452989 8.167905 0.000000 39 O 8.515434 6.169648 7.560926 0.000000 40 H 9.311823 6.726075 8.490599 0.959835 0.000000 41 O 9.154320 6.066736 8.530410 2.694774 2.837082 42 H 9.344008 6.488467 8.233166 3.235829 3.496894 41 42 41 O 0.000000 42 H 0.959696 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3523348 0.1849921 0.1356570 Leave Link 202 at Tue Feb 27 20:16:46 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.2952434647 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030187257 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.2922247391 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3670 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.27% GePol: Cavity surface area = 407.862 Ang**2 GePol: Cavity volume = 510.336 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0156272801 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2765974589 Hartrees. Leave Link 301 at Tue Feb 27 20:16:47 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43575 LenP2D= 93687. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.28D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 20:16:49 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 20:16:50 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 3.884099 -0.814712 -1.824120 Rot= 1.000000 0.000014 -0.000006 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46036673383 Leave Link 401 at Tue Feb 27 20:16:58 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1974. Iteration 1 A*A^-1 deviation from orthogonality is 6.17D-15 for 3389 3108. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-12 for 1500 1471. E= -1478.98074762984 DIIS: error= 2.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98074762984 IErMin= 1 ErrMin= 2.78D-04 ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 1.87D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.682 Goal= None Shift= 0.000 RMSDP=5.96D-05 MaxDP=4.42D-03 OVMax= 8.13D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.96D-05 CP: 1.00D+00 E= -1478.98104847598 Delta-E= -0.000300846141 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98104847598 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.87D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.488D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.487D-01 0.105D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.33D-03 DE=-3.01D-04 OVMax= 2.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 1.12D+00 E= -1478.98106561693 Delta-E= -0.000017140952 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98106561693 IErMin= 3 ErrMin= 6.55D-05 ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-01 0.526D+00 0.542D+00 Coeff: -0.682D-01 0.526D+00 0.542D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=7.58D-04 DE=-1.71D-05 OVMax= 8.50D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.04D-06 CP: 1.00D+00 1.15D+00 9.86D-01 E= -1478.98107284241 Delta-E= -0.000007225481 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98107284241 IErMin= 4 ErrMin= 2.74D-05 ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 9.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.273D-02 0.230D+00 0.786D+00 Coeff: -0.191D-01 0.273D-02 0.230D+00 0.786D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=2.06D-04 DE=-7.23D-06 OVMax= 6.07D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.16D+00 1.12D+00 9.86D-01 E= -1478.98107395140 Delta-E= -0.000001108986 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98107395140 IErMin= 5 ErrMin= 5.61D-06 ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-08 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.611D-01-0.113D-02 0.243D+00 0.818D+00 Coeff: 0.194D-02-0.611D-01-0.113D-02 0.243D+00 0.818D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.03D-04 DE=-1.11D-06 OVMax= 1.64D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.90D-07 CP: 1.00D+00 1.16D+00 1.17D+00 1.13D+00 1.03D+00 E= -1478.98107406844 Delta-E= -0.000000117046 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98107406844 IErMin= 6 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 9.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-02-0.226D-01-0.232D-01 0.160D-01 0.314D+00 0.714D+00 Coeff: 0.234D-02-0.226D-01-0.232D-01 0.160D-01 0.314D+00 0.714D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=2.00D-05 DE=-1.17D-07 OVMax= 4.82D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 1.16D+00 1.18D+00 1.15D+00 1.11D+00 CP: 1.04D+00 E= -1478.98107408191 Delta-E= -0.000000013468 Rises=F Damp=F DIIS: error= 7.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98107408191 IErMin= 7 ErrMin= 7.75D-07 ErrMax= 7.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-03-0.106D-02-0.845D-02-0.211D-01 0.251D-01 0.250D+00 Coeff-Com: 0.755D+00 Coeff: 0.559D-03-0.106D-02-0.845D-02-0.211D-01 0.251D-01 0.250D+00 Coeff: 0.755D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=7.73D-06 DE=-1.35D-08 OVMax= 1.65D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.81D-08 CP: 1.00D+00 1.16D+00 1.18D+00 1.16D+00 1.13D+00 CP: 1.13D+00 9.70D-01 E= -1478.98107408311 Delta-E= -0.000000001196 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98107408311 IErMin= 8 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-04 0.256D-02-0.106D-02-0.123D-01-0.280D-01 0.236D-01 Coeff-Com: 0.325D+00 0.690D+00 Coeff: -0.533D-04 0.256D-02-0.106D-02-0.123D-01-0.280D-01 0.236D-01 Coeff: 0.325D+00 0.690D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.17D-08 MaxDP=3.07D-06 DE=-1.20D-09 OVMax= 5.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.16D+00 1.18D+00 1.16D+00 1.13D+00 CP: 1.15D+00 1.07D+00 9.79D-01 E= -1478.98107408346 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98107408346 IErMin= 9 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.136D-02 0.745D-03-0.270D-02-0.171D-01-0.269D-01 Coeff-Com: 0.349D-01 0.311D+00 0.699D+00 Coeff: -0.105D-03 0.136D-02 0.745D-03-0.270D-02-0.171D-01-0.269D-01 Coeff: 0.349D-01 0.311D+00 0.699D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.38D-06 DE=-3.55D-10 OVMax= 2.00D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.59D-09 CP: 1.00D+00 1.16D+00 1.18D+00 1.16D+00 1.13D+00 CP: 1.16D+00 1.10D+00 1.07D+00 1.03D+00 E= -1478.98107408336 Delta-E= 0.000000000098 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1478.98107408346 IErMin=10 ErrMin= 3.57D-08 ErrMax= 3.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-04 0.278D-03 0.350D-03 0.727D-04-0.378D-02-0.112D-01 Coeff-Com: -0.150D-01 0.544D-01 0.255D+00 0.720D+00 Coeff: -0.333D-04 0.278D-03 0.350D-03 0.727D-04-0.378D-02-0.112D-01 Coeff: -0.150D-01 0.544D-01 0.255D+00 0.720D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.80D-09 MaxDP=3.48D-07 DE= 9.78D-11 OVMax= 5.48D-07 Error on total polarization charges = 0.00863 SCF Done: E(RM062X) = -1478.98107408 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0036 KE= 1.473744211098D+03 PE=-7.414895348459D+03 EE= 2.494893465820D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.81 (included in total energy above) Leave Link 502 at Tue Feb 27 20:35:23 2018, MaxMem= 3087007744 cpu: 13192.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 20:35:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47584875D+02 Leave Link 801 at Tue Feb 27 20:35:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 20:35:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 20:35:24 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 20:35:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 20:35:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43575 LenP2D= 93687. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Tue Feb 27 20:35:47 2018, MaxMem= 3087007744 cpu: 265.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 20:35:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 20:40:02 2018, MaxMem= 3087007744 cpu: 3057.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.15449487D+00-1.12463281D+00 4.18118070D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000464918 -0.000060144 -0.000156902 2 6 0.000201600 -0.000194379 0.000041558 3 6 0.000073403 -0.000051566 0.000124480 4 6 0.000162785 -0.000036816 0.000036178 5 6 0.000028477 0.000034883 0.000106347 6 6 0.000039963 0.000004771 0.000017005 7 6 0.000019176 0.000017586 0.000063528 8 8 0.000447943 0.000563486 -0.000415013 9 14 -0.000399189 0.000555409 -0.000048538 10 1 -0.000744505 -0.000416000 0.000094286 11 6 0.000344291 -0.000381918 0.000272616 12 6 -0.000135233 0.000099821 -0.000155270 13 6 0.000030606 -0.000030859 0.000025058 14 6 0.000006355 -0.000014132 -0.000008633 15 6 0.000017229 -0.000010333 -0.000018836 16 6 0.000005996 0.000013389 -0.000007381 17 6 -0.000002817 -0.000001704 -0.000020408 18 6 0.000006188 0.000002170 -0.000034784 19 1 0.000005020 0.000007484 0.000008169 20 1 -0.000002416 -0.000007458 0.000002121 21 1 0.000008929 0.000009861 -0.000003702 22 1 -0.000003016 -0.000006104 -0.000010366 23 1 0.000003665 0.000003808 -0.000007224 24 1 -0.000000329 0.000005465 -0.000011728 25 1 -0.000021948 0.000008412 -0.000004885 26 6 0.000092842 -0.000054813 0.000019545 27 6 -0.000015570 0.000133757 -0.000023731 28 1 0.000000303 0.000008436 0.000004137 29 1 0.000004407 -0.000007929 0.000008536 30 1 0.000013003 0.000000366 0.000026586 31 1 0.000023015 0.000001026 -0.000012651 32 1 -0.000009802 -0.000004447 0.000013415 33 1 -0.000007153 0.000018911 0.000004076 34 1 0.000044785 -0.000053102 -0.000003664 35 1 0.000038923 -0.000055737 0.000018434 36 1 0.000001669 0.000009517 0.000013193 37 1 0.000006218 0.000006182 -0.000000032 38 1 -0.000000004 0.000001821 -0.000000281 39 8 -0.000020298 0.000001174 -0.000024412 40 1 0.000003142 0.000016864 -0.000001905 41 8 0.000210988 -0.000146333 0.000098346 42 1 -0.000013722 0.000009176 -0.000027266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744505 RMS 0.000149426 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 20:40:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 300 Point Number: 1 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.006333 -0.463526 -1.033338 2 6 1.915349 -0.501738 0.758537 3 6 3.065765 -0.579808 1.541777 4 6 0.653792 -0.487168 1.354569 5 6 2.954327 -0.637166 2.921970 6 6 0.555053 -0.542164 2.737382 7 6 1.699819 -0.615646 3.518550 8 8 -0.711268 -0.400055 -1.470579 9 14 -2.021930 0.467538 -1.472475 10 1 0.873916 0.250399 -1.522302 11 6 1.939068 -2.129765 -1.761259 12 6 3.677469 -0.035991 -1.630987 13 6 -2.601478 0.987700 0.245790 14 6 -3.529223 0.236813 0.973095 15 6 -2.052324 2.111667 0.871609 16 6 -3.893198 0.588464 2.267679 17 6 -2.407720 2.471717 2.165520 18 6 -3.331399 1.708117 2.867568 19 1 -3.982493 -0.632375 0.509449 20 1 -1.335196 2.720673 0.330325 21 1 -4.619890 -0.006574 2.808014 22 1 -1.968871 3.349119 2.625580 23 1 -3.616185 1.987681 3.874605 24 1 3.548261 0.637762 -2.480254 25 1 4.270403 0.487577 -0.883741 26 6 3.124401 -2.167945 -2.735394 27 6 4.267453 -1.379095 -2.090485 28 1 1.616880 -0.655743 4.597187 29 1 4.048501 -0.595714 1.086348 30 1 -0.228187 -0.438729 0.725366 31 1 3.413690 -3.194385 -2.958147 32 1 2.840572 -1.693605 -3.677718 33 1 4.648565 -1.930123 -1.226554 34 1 2.057433 -2.859464 -0.958654 35 1 0.958244 -2.262059 -2.214157 36 1 3.846674 -0.695962 3.531258 37 1 -0.423315 -0.522386 3.199861 38 1 5.099394 -1.224859 -2.776834 39 8 -1.779730 1.879261 -2.318906 40 1 -2.569438 2.405625 -2.462382 41 8 -3.353996 -0.297598 -2.107292 42 1 -3.131039 -1.039390 -2.673906 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11154 NET REACTION COORDINATE UP TO THIS POINT = 0.11154 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. Point Number 2 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 20:40:02 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.005094 -0.463509 -1.033723 2 6 0 1.916447 -0.502830 0.758709 3 6 0 3.066175 -0.580114 1.542445 4 6 0 0.654702 -0.487386 1.354794 5 6 0 2.954488 -0.636993 2.922577 6 6 0 0.555294 -0.542160 2.737497 7 6 0 1.699907 -0.615572 3.518913 8 8 0 -0.709604 -0.397524 -1.472304 9 14 0 -2.022742 0.468741 -1.472549 10 1 0 0.832540 0.217642 -1.513780 11 6 0 1.941009 -2.131807 -1.759733 12 6 0 3.676684 -0.035230 -1.631922 13 6 0 -2.601309 0.987506 0.245896 14 6 0 -3.529196 0.236715 0.973072 15 6 0 -2.052220 2.111616 0.871527 16 6 0 -3.893177 0.588497 2.267614 17 6 0 -2.407711 2.471713 2.165374 18 6 0 -3.331370 1.708140 2.867420 19 1 0 -3.982505 -0.632508 0.509611 20 1 0 -1.334992 2.720549 0.330344 21 1 0 -4.619841 -0.006472 2.807980 22 1 0 -1.968852 3.349148 2.625282 23 1 0 -3.616108 1.987813 3.874423 24 1 0 3.548941 0.638562 -2.481291 25 1 0 4.268631 0.488115 -0.883701 26 6 0 3.124913 -2.168262 -2.735287 27 6 0 4.267322 -1.378540 -2.090608 28 1 0 1.616808 -0.655355 4.597544 29 1 0 4.048941 -0.596233 1.087035 30 1 0 -0.227627 -0.438698 0.726486 31 1 0 3.415334 -3.194203 -2.959080 32 1 0 2.839980 -1.693565 -3.677131 33 1 0 4.648214 -1.929016 -1.226230 34 1 0 2.060429 -2.863130 -0.958884 35 1 0 0.960469 -2.264989 -2.213016 36 1 0 3.846697 -0.695433 3.532132 37 1 0 -0.423149 -0.522085 3.199820 38 1 0 5.099497 -1.224233 -2.776739 39 8 0 -1.779787 1.879339 -2.319027 40 1 0 -2.568843 2.406684 -2.462552 41 8 0 -3.353177 -0.298195 -2.106926 42 1 0 -3.131727 -1.038805 -2.675686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.795053 0.000000 3 C 2.788571 1.393589 0.000000 4 C 2.743928 1.395549 2.420540 0.000000 5 C 4.072315 2.403717 1.385812 2.787354 0.000000 6 C 4.041065 2.402059 2.781028 1.387353 2.408190 7 C 4.565387 2.770980 2.402993 2.406719 1.389262 8 O 2.750690 3.447413 4.835138 3.140365 5.726945 9 Si 4.157539 4.630300 6.007276 4.009583 6.731464 10 H 1.438508 2.618805 3.868598 2.959292 4.991425 11 C 1.820554 2.999453 3.818132 3.749531 5.018529 12 C 1.826329 3.005361 3.278143 4.272855 4.650499 13 C 4.996180 4.784788 6.021532 3.742535 6.377342 14 C 5.928399 5.499810 6.670107 4.263220 6.826573 15 C 5.169434 4.753775 5.821814 3.783621 6.068672 16 C 6.840698 6.100780 7.093948 4.761719 6.987225 17 C 6.190525 5.433687 6.298025 4.334937 6.244244 18 C 6.957932 6.072449 6.922445 4.795534 6.709299 19 H 6.185611 5.905633 7.124141 4.715833 7.344678 20 H 4.811973 4.598426 5.633279 3.911423 6.032611 21 H 7.671853 6.867966 7.810601 5.492161 7.601391 22 H 6.611877 5.780776 6.477895 4.818316 6.341685 23 H 7.854730 6.820568 7.528963 5.542108 7.139212 24 H 2.386101 3.803341 4.231865 4.935578 5.584103 25 H 2.460019 3.035169 2.910876 4.361530 4.180980 26 C 2.656219 4.054881 4.563404 5.065180 5.863894 27 C 2.659316 3.796326 3.908876 5.071092 5.235022 28 H 5.647896 3.853531 3.382300 3.386633 2.143651 29 H 2.948311 2.159641 1.083276 3.406523 2.137453 30 H 2.843237 2.145276 3.396311 1.084273 3.871433 31 H 3.626633 4.828261 5.217193 5.792880 6.430054 32 H 3.032768 4.684809 5.341808 5.616990 6.684729 33 H 3.028341 3.665588 3.462361 4.968714 4.663758 34 H 2.401426 2.922649 3.532752 3.601851 4.562978 35 H 2.393179 3.584724 4.623450 3.997828 5.744632 36 H 4.928724 3.384499 2.140413 3.869485 1.082132 37 H 4.880848 3.381288 3.863372 2.137074 3.390944 38 H 3.632098 4.811613 4.817119 6.112996 6.117853 39 O 4.633171 5.367433 6.666575 5.002509 7.497980 40 H 5.585737 6.241764 7.530896 5.773995 8.292814 41 O 5.467190 6.001890 7.389552 5.299283 8.074486 42 H 5.423463 6.129144 7.511127 5.557507 8.279132 6 7 8 9 10 6 C 0.000000 7 C 1.387855 0.000000 8 O 4.398103 5.546669 0.000000 9 Si 5.039115 6.320486 1.573133 0.000000 10 H 4.327530 5.174415 1.660830 2.866598 0.000000 11 C 4.967118 5.497382 3.180582 4.749384 2.609427 12 C 5.393688 5.547571 4.404118 5.723884 2.857807 13 C 4.302568 5.637637 2.906728 1.885977 3.934522 14 C 4.516957 5.878029 3.785793 2.881718 5.020910 15 C 4.162151 5.340849 3.686726 2.862621 4.195076 16 C 4.613899 5.856459 5.009428 4.183502 6.063734 17 C 4.264991 5.313748 4.934450 4.170682 5.395946 18 C 4.492982 5.580128 5.490053 4.699356 6.225322 19 H 5.056012 6.430085 3.833418 2.997062 5.291646 20 H 4.473571 5.523340 3.655548 2.965479 3.789925 21 H 5.203263 6.388712 5.810655 5.029282 6.961055 22 H 4.639631 5.475159 5.693283 5.009178 5.897962 23 H 5.009387 5.929925 6.536444 5.782431 7.208100 24 H 6.131213 6.402674 4.497414 5.664809 2.914119 25 H 5.288045 5.215312 5.090544 6.318900 3.503838 26 C 6.260872 6.599736 4.408419 5.920021 3.526981 27 C 6.147299 6.216146 5.110233 6.584782 3.831222 28 H 2.144621 1.082558 6.505515 7.166306 6.222979 29 H 3.864262 3.381179 5.406797 6.674652 4.215669 30 H 2.160518 3.397694 2.251372 2.980207 2.563889 31 H 6.903923 7.180281 5.200676 6.723065 4.516681 32 H 6.906010 7.365113 4.374989 5.760366 3.516052 33 H 5.864000 5.738819 5.577834 7.093065 4.387504 34 H 4.616879 5.023163 3.743781 5.295045 3.362555 35 H 5.257365 6.010188 2.612513 4.113529 2.582393 36 H 3.389436 2.148316 6.774438 7.800798 5.948115 37 H 1.082357 2.148937 4.682554 5.037009 4.933758 38 H 7.177870 7.180733 6.010878 7.435951 4.677713 39 O 6.073277 7.239779 2.654494 1.662932 3.199049 40 H 6.745103 7.945702 3.507270 2.243648 4.154693 41 O 6.229294 7.568650 2.720494 1.661530 4.258889 42 H 6.568358 7.867457 2.779578 2.224878 4.317881 11 12 13 14 15 11 C 0.000000 12 C 2.724801 0.000000 13 C 5.863899 6.632147 0.000000 14 C 6.557535 7.667115 1.397658 0.000000 15 C 6.393438 6.610337 1.398762 2.388938 0.000000 16 C 7.593241 8.538045 2.432175 1.389990 2.767322 17 C 7.450519 7.597637 2.434080 2.770294 1.389275 18 C 7.997107 8.508598 2.815083 2.406820 2.404705 19 H 6.518116 7.975342 2.145156 1.084358 3.374492 20 H 6.216588 6.046627 2.148052 3.375954 1.085401 21 H 8.271989 9.409882 3.409801 2.148379 3.850821 22 H 8.034689 7.838997 3.411573 3.853792 2.148043 23 H 8.921689 9.359346 3.898287 3.389946 3.387987 24 H 3.283449 1.091669 6.736830 7.886325 6.692106 25 H 3.612374 1.088175 6.980075 8.019783 6.757939 26 C 1.534492 2.464080 7.185815 7.988305 7.624249 27 C 2.467513 1.537442 7.631220 8.531171 7.803336 28 H 6.534522 6.590439 6.279199 6.357196 5.916173 29 H 3.860758 2.801075 6.887784 7.624628 6.678552 30 H 3.708218 4.579140 2.810585 3.378956 3.139153 31 H 2.177327 3.436388 7.997409 8.686744 8.527568 32 H 2.162550 2.762794 7.223981 8.118915 7.687868 33 H 2.766714 2.166767 7.951656 8.740558 8.100809 34 H 1.091079 3.326000 6.165281 6.677230 6.709127 35 H 1.088421 3.561926 5.413985 6.047047 6.143727 36 H 5.805054 5.208860 7.430236 7.862664 7.053763 37 H 5.725173 6.355422 3.968489 3.896371 3.874429 38 H 3.440064 2.179158 8.563324 9.521019 8.693952 39 O 5.499675 5.823295 2.837093 4.073888 3.210578 40 H 6.436662 6.757181 3.057910 4.175471 3.386746 41 O 5.613473 7.050796 2.784619 3.131054 4.046092 42 H 5.269372 6.960681 3.594847 3.885662 4.865513 16 17 18 19 20 16 C 0.000000 17 C 2.400742 0.000000 18 C 1.388882 1.388905 0.000000 19 H 2.142290 3.854570 3.385538 0.000000 20 H 3.852658 2.140090 3.383379 4.276032 0.000000 21 H 1.083524 3.383468 2.145597 2.465890 4.936148 22 H 3.384102 1.083515 2.146624 4.938060 2.462449 23 H 2.148647 2.148308 1.083212 4.280454 4.277954 24 H 8.828348 7.773908 8.780170 8.202670 6.007725 25 H 8.749627 7.602964 8.562674 8.442651 6.152906 26 C 9.048886 8.726728 9.386182 7.962619 7.293101 27 C 9.458175 8.803062 9.583828 8.682013 7.351834 28 H 6.110292 5.647190 5.750122 6.932822 6.190222 29 H 8.116316 7.229347 7.934034 8.052258 6.368701 30 H 4.106880 3.910711 4.338863 3.766126 3.371057 31 H 9.748923 9.605753 10.173450 8.562834 8.268628 32 H 9.267319 8.889470 9.617084 8.074711 7.278369 33 H 9.565572 8.980839 9.677842 8.898505 7.735640 34 H 7.600621 7.627963 8.037948 6.606755 6.660966 35 H 7.195576 7.276763 7.747029 5.874580 6.049249 36 H 7.946894 7.142581 7.598924 8.392616 6.983572 37 H 3.760783 3.737832 3.679965 4.463006 4.424932 38 H 10.468987 9.718162 10.561007 9.676415 8.161980 39 O 5.212482 4.566733 5.416267 4.377504 2.815075 40 H 5.237761 4.631187 5.429366 4.479831 3.069392 41 O 4.496046 5.178692 5.363765 2.711843 4.373348 42 H 5.259671 6.023604 6.189636 3.321900 5.137823 21 22 23 24 25 21 H 0.000000 22 H 4.280340 0.000000 23 H 2.474258 2.475286 0.000000 24 H 9.753023 7.991896 9.672306 0.000000 25 H 9.637327 7.707442 9.330485 1.758659 0.000000 26 C 9.766390 9.226264 10.315163 2.850013 3.434064 27 C 10.240137 9.136767 10.443295 2.176558 2.222843 28 H 6.520689 5.725628 5.907000 7.450990 6.195461 29 H 8.857610 7.358400 8.555688 3.808893 2.260061 30 H 4.879650 4.580946 5.222956 5.070778 4.864979 31 H 10.391567 10.148398 11.090141 3.864740 4.312166 32 H 10.027556 9.395436 10.595263 2.715046 3.821521 33 H 10.289211 9.299393 10.471735 3.062031 2.470614 34 H 8.183872 8.226405 8.894694 4.098199 4.014057 35 H 7.839079 7.969227 8.722861 3.899072 4.504508 36 H 8.525335 7.141542 7.937911 6.166802 4.591121 37 H 4.246365 4.207818 4.116997 7.028486 6.301464 38 H 11.275530 10.002959 11.424402 2.441622 2.684412 39 O 6.156979 5.161615 6.460857 5.473683 6.370167 40 H 6.148856 5.209058 6.436573 6.368193 7.274938 41 O 5.083881 6.132965 6.408706 6.975449 7.759286 42 H 5.775014 6.979017 7.231803 6.890768 7.765823 26 27 28 29 30 26 C 0.000000 27 C 1.531133 0.000000 28 H 7.637649 7.230463 0.000000 29 H 4.235003 3.279804 4.271117 0.000000 30 H 5.120038 5.387383 4.293480 4.294630 0.000000 31 H 1.089487 2.185579 8.172087 4.849944 5.869188 32 H 1.092517 2.157221 8.428776 5.036170 5.511510 33 H 2.157530 1.093275 6.687898 2.736172 5.459668 34 H 2.184394 2.890534 5.995412 3.644008 3.735444 35 H 2.228664 3.425792 7.028899 4.818064 3.658904 36 H 6.478483 5.679680 2.471662 2.455451 4.953553 37 H 7.108033 7.121985 2.476453 4.946610 2.482451 38 H 2.189039 1.089542 8.175133 4.052999 6.424010 39 O 6.372788 6.872662 8.111750 7.190534 4.130090 40 H 7.309129 7.823006 8.760177 8.087777 4.873136 41 O 6.771827 7.696715 8.353337 8.067315 4.221022 42 H 6.358048 7.429917 8.694567 8.118863 4.513169 31 32 33 34 35 31 H 0.000000 32 H 1.760268 0.000000 33 H 2.474562 3.054842 0.000000 34 H 2.438475 3.060139 2.764177 0.000000 35 H 2.728812 2.450045 3.832242 1.772154 0.000000 36 H 6.968914 7.347327 4.980579 5.297064 6.618197 37 H 7.733448 7.701482 6.876634 5.379914 5.852427 38 H 2.598160 2.477175 1.761946 3.902118 4.304940 39 O 7.289704 5.996027 7.550958 6.252061 4.969477 40 H 8.211385 6.895115 8.509565 7.173710 5.860277 41 O 7.411192 6.539709 8.213249 6.099510 4.742054 42 H 6.898556 6.090393 7.963723 5.764899 4.296937 36 37 38 39 40 36 H 0.000000 37 H 4.286265 0.000000 38 H 6.453758 8.167735 0.000000 39 O 8.516034 6.169682 7.560834 0.000000 40 H 9.312278 6.726377 8.490330 0.959844 0.000000 41 O 9.153959 6.066032 8.529589 2.694846 2.838665 42 H 9.346300 6.490375 8.233933 3.235818 3.497665 41 42 41 O 0.000000 42 H 0.959704 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3522879 0.1849929 0.1356498 Leave Link 202 at Tue Feb 27 20:40:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.3058894033 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030193783 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.3028700249 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3667 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 407.887 Ang**2 GePol: Cavity volume = 510.340 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0156553755 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2872146495 Hartrees. Leave Link 301 at Tue Feb 27 20:40:03 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43576 LenP2D= 93685. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.27D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 20:40:06 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 20:40:07 2018, MaxMem= 3087007744 cpu: 3.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000187 -0.000186 0.000053 Rot= 1.000000 0.000027 -0.000011 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45877386824 Leave Link 401 at Tue Feb 27 20:40:15 2018, MaxMem= 3087007744 cpu: 95.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 1.37D-14 for 3369. Iteration 1 A*A^-1 deviation from orthogonality is 8.42D-15 for 2614 2367. Iteration 1 A^-1*A deviation from unit magnitude is 1.30D-14 for 3369. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-12 for 1497 1468. E= -1478.98085222784 DIIS: error= 3.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98085222784 IErMin= 1 ErrMin= 3.07D-04 ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.685 Goal= None Shift= 0.000 RMSDP=6.06D-05 MaxDP=4.06D-03 OVMax= 9.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.06D-05 CP: 1.00D+00 E= -1478.98121672947 Delta-E= -0.000364501630 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98121672947 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.427D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.426D-01 0.104D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.39D-03 DE=-3.65D-04 OVMax= 3.37D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 1.12D+00 E= -1478.98123591798 Delta-E= -0.000019188507 Rises=F Damp=F DIIS: error= 8.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98123591798 IErMin= 3 ErrMin= 8.87D-05 ErrMax= 8.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-01 0.551D+00 0.520D+00 Coeff: -0.709D-01 0.551D+00 0.520D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=8.34D-06 MaxDP=8.90D-04 DE=-1.92D-05 OVMax= 9.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.08D-06 CP: 1.00D+00 1.15D+00 9.58D-01 E= -1478.98124637884 Delta-E= -0.000010460856 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98124637884 IErMin= 4 ErrMin= 3.95D-05 ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.609D-02 0.198D+00 0.815D+00 Coeff: -0.185D-01 0.609D-02 0.198D+00 0.815D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=2.28D-04 DE=-1.05D-05 OVMax= 6.80D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 1.16D+00 1.09D+00 1.00D+00 E= -1478.98124759872 Delta-E= -0.000001219882 Rises=F Damp=F DIIS: error= 5.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98124759872 IErMin= 5 ErrMin= 5.60D-06 ErrMax= 5.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02-0.567D-01-0.352D-02 0.247D+00 0.811D+00 Coeff: 0.168D-02-0.567D-01-0.352D-02 0.247D+00 0.811D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.06D-04 DE=-1.22D-06 OVMax= 1.76D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.29D-07 CP: 1.00D+00 1.16D+00 1.13D+00 1.13D+00 1.05D+00 E= -1478.98124773220 Delta-E= -0.000000133481 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98124773220 IErMin= 6 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-02-0.209D-01-0.216D-01 0.955D-02 0.302D+00 0.729D+00 Coeff: 0.225D-02-0.209D-01-0.216D-01 0.955D-02 0.302D+00 0.729D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=2.51D-05 DE=-1.33D-07 OVMax= 5.51D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 1.16D+00 1.14D+00 1.16D+00 1.12D+00 CP: 1.04D+00 E= -1478.98124774752 Delta-E= -0.000000015317 Rises=F Damp=F DIIS: error= 8.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98124774752 IErMin= 7 ErrMin= 8.74D-07 ErrMax= 8.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-03-0.121D-02-0.756D-02-0.228D-01 0.255D-01 0.255D+00 Coeff-Com: 0.750D+00 Coeff: 0.558D-03-0.121D-02-0.756D-02-0.228D-01 0.255D-01 0.255D+00 Coeff: 0.750D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=8.27D-06 DE=-1.53D-08 OVMax= 1.85D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.54D-08 CP: 1.00D+00 1.16D+00 1.15D+00 1.16D+00 1.14D+00 CP: 1.12D+00 9.62D-01 E= -1478.98124774884 Delta-E= -0.000000001328 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98124774884 IErMin= 8 ErrMin= 4.34D-07 ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-04 0.235D-02-0.671D-03-0.122D-01-0.278D-01 0.197D-01 Coeff-Com: 0.319D+00 0.700D+00 Coeff: -0.544D-04 0.235D-02-0.671D-03-0.122D-01-0.278D-01 0.197D-01 Coeff: 0.319D+00 0.700D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=3.51D-06 DE=-1.33D-09 OVMax= 6.26D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.16D+00 1.15D+00 1.17D+00 1.14D+00 CP: 1.14D+00 1.07D+00 9.90D-01 E= -1478.98124774901 Delta-E= -0.000000000170 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98124774901 IErMin= 9 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.128D-02 0.744D-03-0.259D-02-0.169D-01-0.273D-01 Coeff-Com: 0.403D-01 0.318D+00 0.687D+00 Coeff: -0.102D-03 0.128D-02 0.744D-03-0.259D-02-0.169D-01-0.273D-01 Coeff: 0.403D-01 0.318D+00 0.687D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.29D-06 DE=-1.70D-10 OVMax= 2.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.65D-09 CP: 1.00D+00 1.16D+00 1.15D+00 1.17D+00 1.14D+00 CP: 1.15D+00 1.10D+00 1.08D+00 1.02D+00 E= -1478.98124774906 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1478.98124774906 IErMin=10 ErrMin= 3.67D-08 ErrMax= 3.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-04 0.267D-03 0.322D-03 0.113D-03-0.381D-02-0.110D-01 Coeff-Com: -0.122D-01 0.570D-01 0.251D+00 0.718D+00 Coeff: -0.319D-04 0.267D-03 0.322D-03 0.113D-03-0.381D-02-0.110D-01 Coeff: -0.122D-01 0.570D-01 0.251D+00 0.718D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=3.50D-07 DE=-4.64D-11 OVMax= 5.49D-07 Error on total polarization charges = 0.00864 SCF Done: E(RM062X) = -1478.98124775 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0036 KE= 1.473748179480D+03 PE=-7.414917562023D+03 EE= 2.494900920145D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.82 (included in total energy above) Leave Link 502 at Tue Feb 27 20:58:50 2018, MaxMem= 3087007744 cpu: 13306.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 20:58:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.43626382D+02 Leave Link 801 at Tue Feb 27 20:58:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 20:58:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 20:58:50 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 20:58:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 20:58:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43576 LenP2D= 93685. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Tue Feb 27 20:59:13 2018, MaxMem= 3087007744 cpu: 264.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 20:59:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 21:03:28 2018, MaxMem= 3087007744 cpu: 3058.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.03585755D+00-1.09690149D+00 4.04373675D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001109748 0.000129932 -0.000412266 2 6 0.000463882 -0.000459723 0.000076355 3 6 0.000145398 -0.000113836 0.000275727 4 6 0.000367462 -0.000085842 0.000089555 5 6 0.000061158 0.000076844 0.000234024 6 6 0.000081360 0.000005115 0.000041527 7 6 0.000036087 0.000032299 0.000144933 8 8 0.001190623 0.001234010 -0.000895856 9 14 -0.000906577 0.001250465 -0.000038834 10 1 -0.001923160 -0.000981768 0.000204169 11 6 0.000742770 -0.000800344 0.000585241 12 6 -0.000207479 0.000177615 -0.000318272 13 6 0.000088921 -0.000097807 0.000036591 14 6 0.000006609 -0.000049117 -0.000013559 15 6 0.000050081 -0.000009299 -0.000042365 16 6 0.000003039 0.000012498 -0.000023461 17 6 0.000005027 0.000007602 -0.000058960 18 6 0.000012040 0.000013249 -0.000058097 19 1 -0.000001509 -0.000006273 0.000003007 20 1 0.000008324 -0.000003860 0.000008753 21 1 -0.000000162 -0.000003132 -0.000006693 22 1 -0.000000422 -0.000005703 -0.000004892 23 1 0.000000147 -0.000005156 -0.000004432 24 1 0.000018182 0.000025025 -0.000015614 25 1 -0.000037402 0.000014204 0.000004421 26 6 0.000192858 -0.000122106 0.000040148 27 6 -0.000021674 0.000230830 -0.000050607 28 1 -0.000007381 0.000000840 0.000011534 29 1 0.000010425 -0.000021124 0.000020362 30 1 0.000024132 -0.000000736 0.000061399 31 1 0.000052383 0.000009865 -0.000037256 32 1 -0.000015530 0.000011039 0.000016993 33 1 -0.000011578 0.000034373 0.000011227 34 1 0.000093324 -0.000119223 -0.000014407 35 1 0.000082920 -0.000107088 0.000020281 36 1 -0.000001651 0.000007981 0.000033029 37 1 0.000001801 0.000001365 0.000000302 38 1 0.000011745 0.000010447 -0.000002289 39 8 -0.000000321 -0.000022096 -0.000050300 40 1 0.000023857 0.000039529 -0.000002010 41 8 0.000506340 -0.000330471 0.000201886 42 1 -0.000036302 0.000019579 -0.000071294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923160 RMS 0.000349292 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 21:03:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 300 Point Number: 2 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.005094 -0.463509 -1.033723 2 6 1.916447 -0.502830 0.758709 3 6 3.066175 -0.580114 1.542445 4 6 0.654702 -0.487386 1.354794 5 6 2.954488 -0.636993 2.922577 6 6 0.555294 -0.542160 2.737497 7 6 1.699907 -0.615572 3.518913 8 8 -0.709604 -0.397524 -1.472304 9 14 -2.022742 0.468741 -1.472549 10 1 0.832540 0.217642 -1.513780 11 6 1.941009 -2.131807 -1.759733 12 6 3.676684 -0.035230 -1.631922 13 6 -2.601309 0.987506 0.245896 14 6 -3.529196 0.236715 0.973072 15 6 -2.052220 2.111616 0.871527 16 6 -3.893177 0.588497 2.267614 17 6 -2.407711 2.471713 2.165374 18 6 -3.331370 1.708140 2.867420 19 1 -3.982505 -0.632508 0.509611 20 1 -1.334992 2.720549 0.330344 21 1 -4.619841 -0.006472 2.807980 22 1 -1.968852 3.349148 2.625282 23 1 -3.616108 1.987813 3.874423 24 1 3.548941 0.638562 -2.481291 25 1 4.268631 0.488115 -0.883701 26 6 3.124913 -2.168262 -2.735287 27 6 4.267322 -1.378540 -2.090608 28 1 1.616808 -0.655355 4.597544 29 1 4.048941 -0.596233 1.087035 30 1 -0.227627 -0.438698 0.726486 31 1 3.415334 -3.194203 -2.959080 32 1 2.839980 -1.693565 -3.677131 33 1 4.648214 -1.929016 -1.226230 34 1 2.060429 -2.863130 -0.958884 35 1 0.960469 -2.264989 -2.213016 36 1 3.846697 -0.695433 3.532132 37 1 -0.423149 -0.522085 3.199820 38 1 5.099497 -1.224233 -2.776739 39 8 -1.779787 1.879339 -2.319027 40 1 -2.568843 2.406684 -2.462552 41 8 -3.353177 -0.298195 -2.106926 42 1 -3.131727 -1.038805 -2.675686 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11146 NET REACTION COORDINATE UP TO THIS POINT = 0.22300 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. Point Number 3 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 21:03:29 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.003919 -0.463172 -1.034176 2 6 0 1.917447 -0.503842 0.758849 3 6 0 3.066483 -0.580361 1.543039 4 6 0 0.655514 -0.487570 1.355016 5 6 0 2.954607 -0.636838 2.923101 6 6 0 0.555469 -0.542161 2.737597 7 6 0 1.699968 -0.615522 3.519225 8 8 0 -0.707737 -0.395419 -1.473758 9 14 0 -2.023527 0.469854 -1.472571 10 1 0 0.788968 0.185862 -1.505199 11 6 0 1.942619 -2.133489 -1.758494 12 6 0 3.676270 -0.034782 -1.632587 13 6 0 -2.601111 0.987299 0.245990 14 6 0 -3.529179 0.236610 0.973034 15 6 0 -2.052113 2.111593 0.871448 16 6 0 -3.893174 0.588514 2.267545 17 6 0 -2.407707 2.471717 2.165252 18 6 0 -3.331352 1.708150 2.867294 19 1 0 -3.982535 -0.632652 0.509725 20 1 0 -1.334717 2.720475 0.330481 21 1 0 -4.619823 -0.006487 2.807852 22 1 0 -1.968798 3.349101 2.625131 23 1 0 -3.616052 1.987761 3.874312 24 1 0 3.549815 0.639247 -2.481874 25 1 0 4.267466 0.488292 -0.883514 26 6 0 3.125324 -2.168502 -2.735214 27 6 0 4.267284 -1.378146 -2.090721 28 1 0 1.616668 -0.655309 4.597837 29 1 0 4.049243 -0.596778 1.087586 30 1 0 -0.227219 -0.438710 0.727754 31 1 0 3.416676 -3.193989 -2.960065 32 1 0 2.839583 -1.693315 -3.676628 33 1 0 4.647940 -1.928228 -1.225985 34 1 0 2.062784 -2.866383 -0.959314 35 1 0 0.962517 -2.267498 -2.212479 36 1 0 3.846656 -0.695199 3.532934 37 1 0 -0.423054 -0.522025 3.199794 38 1 0 5.099688 -1.223886 -2.776705 39 8 0 -1.779753 1.879286 -2.319105 40 1 0 -2.568128 2.407681 -2.462595 41 8 0 -3.352341 -0.298731 -2.106608 42 1 0 -3.132675 -1.038245 -2.677516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.795570 0.000000 3 C 2.790128 1.393231 0.000000 4 C 2.743544 1.395764 2.420069 0.000000 5 C 4.073575 2.403617 1.385740 2.786934 0.000000 6 C 4.041104 2.402477 2.780938 1.387270 2.408161 7 C 4.566077 2.771181 2.402896 2.406462 1.389222 8 O 2.747891 3.447881 4.835288 3.141481 5.727427 9 Si 4.157289 4.632342 6.008748 4.011130 6.732646 10 H 1.455752 2.622036 3.881485 2.941454 4.997666 11 C 1.821634 2.998899 3.817774 3.749618 5.018108 12 C 1.827121 3.005402 3.279344 4.272675 4.651619 13 C 4.994897 4.785801 6.021753 3.743097 6.377362 14 C 5.927374 5.500898 6.670465 4.264036 6.826797 15 C 5.168386 4.755059 5.822171 3.784273 6.068805 16 C 6.839819 6.101863 7.094223 4.762481 6.987371 17 C 6.189698 5.434969 6.298340 4.335572 6.244346 18 C 6.957099 6.073578 6.922660 4.796172 6.709349 19 H 6.184657 5.906644 7.124544 4.716679 7.344953 20 H 4.810862 4.599597 5.633505 3.911808 6.032539 21 H 7.670965 6.868892 7.810786 5.492845 7.601488 22 H 6.611085 5.781962 6.478089 4.818739 6.341641 23 H 7.853943 6.821571 7.529035 5.542598 7.139110 24 H 2.387666 3.804413 4.233318 4.936438 5.585375 25 H 2.460005 3.033855 2.910763 4.359991 4.180889 26 C 2.656920 4.054446 4.563892 5.065124 5.864441 27 C 2.660129 3.795548 3.909296 5.070613 5.235558 28 H 5.648580 3.853731 3.382214 3.386421 2.143633 29 H 2.950098 2.158995 1.083294 3.406001 2.137510 30 H 2.843057 2.145880 3.396060 1.084002 3.870765 31 H 3.627986 4.828550 5.218394 5.793845 6.431498 32 H 3.032183 4.683869 5.341823 5.616175 6.684743 33 H 3.028865 3.663882 3.461972 4.967547 4.663687 34 H 2.405097 2.924860 3.534838 3.604898 4.565016 35 H 2.393430 3.584852 4.623529 3.998677 5.744707 36 H 4.930316 3.384378 2.140453 3.869086 1.082152 37 H 4.880591 3.381788 3.863303 2.137218 3.390920 38 H 3.633025 4.810952 4.817493 6.112607 6.118315 39 O 4.631882 5.368649 6.667235 5.003168 7.498384 40 H 5.584424 6.243000 7.531423 5.774815 8.293094 41 O 5.465041 6.001964 7.389218 5.299188 8.074025 42 H 5.423640 6.131715 7.513475 5.560119 8.281488 6 7 8 9 10 6 C 0.000000 7 C 1.387877 0.000000 8 O 4.399174 5.547555 0.000000 9 Si 5.039931 6.321431 1.574802 0.000000 10 H 4.311132 5.168847 1.605928 2.826985 0.000000 11 C 4.967025 5.497037 3.182193 4.752837 2.602779 12 C 5.394009 5.548350 4.401682 5.724329 2.898521 13 C 4.302482 5.637587 2.907628 1.885419 3.898923 14 C 4.517136 5.878197 3.787715 2.881384 4.979017 15 C 4.162259 5.340973 3.686793 2.861914 4.174761 16 C 4.614087 5.856590 5.011236 4.183077 6.026457 17 C 4.265144 5.313877 4.934851 4.169989 5.377367 18 C 4.493117 5.580202 5.491182 4.698746 6.197830 19 H 5.056193 6.430259 3.835985 2.997120 5.243770 20 H 4.473455 5.523249 3.654747 2.964921 3.782066 21 H 5.203416 6.388798 5.812733 5.028884 6.920580 22 H 4.639665 5.475170 5.693206 5.008415 5.888207 23 H 5.009413 5.929861 6.537561 5.781812 7.182631 24 H 6.132268 6.403871 4.495952 5.666527 2.963398 25 H 5.287078 5.214841 5.087433 6.318537 3.546533 26 C 6.261054 6.600106 4.407658 5.921642 3.537587 27 C 6.147283 6.216446 5.108545 6.585705 3.858451 28 H 2.144631 1.082555 6.506510 7.167068 6.216085 29 H 3.864191 3.381170 5.406467 6.676125 4.238449 30 H 2.159345 3.396708 2.253758 2.982221 2.531562 31 H 6.905219 7.181697 5.201143 6.725488 4.521601 32 H 6.905404 7.364825 4.372716 5.760816 3.528658 33 H 5.863402 5.738532 5.576215 7.093664 4.408968 34 H 4.619649 5.025467 3.747814 5.300174 3.352134 35 H 5.257920 6.010432 2.615366 4.117889 2.559168 36 H 3.389379 2.148209 6.774904 7.802017 5.958902 37 H 1.082377 2.148954 4.683925 5.037493 4.909894 38 H 7.177896 7.181012 6.009177 7.437049 4.710246 39 O 6.073459 7.240071 2.652944 1.662090 3.182524 40 H 6.745400 7.945978 3.506596 2.243192 4.138016 41 O 6.228688 7.568102 2.720988 1.660864 4.212715 42 H 6.570537 7.869735 2.782550 2.226311 4.272242 11 12 13 14 15 11 C 0.000000 12 C 2.725063 0.000000 13 C 5.865386 6.631682 0.000000 14 C 6.558901 7.666903 1.397654 0.000000 15 C 6.394935 6.609954 1.398797 2.389060 0.000000 16 C 7.594391 8.537916 2.432107 1.389996 2.767375 17 C 7.451781 7.597427 2.434023 2.770341 1.389268 18 C 7.998179 8.508437 2.814980 2.406821 2.404708 19 H 6.519569 7.975226 2.145257 1.084344 3.374649 20 H 6.218176 6.046079 2.148206 3.376110 1.085375 21 H 8.272926 9.409753 3.409684 2.148292 3.850852 22 H 8.035804 7.838726 3.411487 3.853805 2.147969 23 H 8.922558 9.359198 3.898174 3.389911 3.387984 24 H 3.285486 1.091602 6.737676 7.887374 6.692845 25 H 3.611680 1.088223 6.978691 8.018590 6.756631 26 C 1.534275 2.464160 7.186008 7.988622 7.624505 27 C 2.466776 1.537469 7.630884 8.531053 7.803044 28 H 6.534080 6.591297 6.279044 6.357237 5.916222 29 H 3.859989 2.802550 6.888018 7.624968 6.678962 30 H 3.709703 4.579475 2.810865 3.379225 3.139257 31 H 2.177447 3.436593 7.998482 8.688105 8.528619 32 H 2.162761 2.762043 7.223141 8.118195 7.687067 33 H 2.764861 2.166703 7.950833 8.739993 8.100005 34 H 1.090991 3.327852 6.168917 6.680763 6.712996 35 H 1.088422 3.561706 5.416383 6.049246 6.146140 36 H 5.804588 5.210354 7.430242 7.862843 7.053868 37 H 5.725193 6.355609 3.968242 3.896409 3.874399 38 H 3.439653 2.179241 8.563196 9.521078 8.693831 39 O 5.502064 5.822642 2.837248 4.073948 3.210572 40 H 6.439318 6.756260 3.058595 4.176208 3.386707 41 O 5.614635 7.049520 2.784409 3.130823 4.045870 42 H 5.272834 6.961361 3.596147 3.887027 4.866645 16 17 18 19 20 16 C 0.000000 17 C 2.400735 0.000000 18 C 1.388857 1.388891 0.000000 19 H 2.142234 3.854602 3.385487 0.000000 20 H 3.852684 2.139993 3.383308 4.276275 0.000000 21 H 1.083502 3.383472 2.145616 2.465686 4.936153 22 H 3.384070 1.083482 2.146606 4.938060 2.462244 23 H 2.148578 2.148301 1.083201 4.280342 4.277861 24 H 8.829363 7.774690 8.781037 8.203882 6.008287 25 H 8.748443 7.601768 8.561463 8.441572 6.151494 26 C 9.049202 8.727006 9.386437 7.963047 7.293322 27 C 9.458082 8.802855 9.583653 8.682027 7.351417 28 H 6.110296 5.647244 5.750098 6.932839 6.190066 29 H 8.116601 7.229746 7.934308 8.052619 6.369019 30 H 4.106748 3.910437 4.338466 3.766636 3.371176 31 H 9.750341 9.606900 10.174721 8.564357 8.269481 32 H 9.266604 8.888706 9.616304 8.074146 7.277585 33 H 9.565008 8.980098 9.677152 8.898106 7.734676 34 H 7.604103 7.631744 8.041517 6.610107 6.664801 35 H 7.197580 7.278948 7.749011 5.876789 6.051760 36 H 7.946955 7.142616 7.598879 8.392850 6.983492 37 H 3.760867 3.737862 3.680005 4.463027 4.424691 38 H 10.469041 9.718096 10.560965 9.676618 8.161750 39 O 5.212485 4.566700 5.416223 4.377711 2.815308 40 H 5.238257 4.631069 5.429509 4.480943 3.069270 41 O 4.495878 5.178464 5.363553 2.711797 4.373306 42 H 5.261020 6.024766 6.190886 3.323442 5.138937 21 22 23 24 25 21 H 0.000000 22 H 4.280338 0.000000 23 H 2.474252 2.475307 0.000000 24 H 9.754033 7.992490 9.673121 0.000000 25 H 9.636124 7.706218 9.329265 1.758568 0.000000 26 C 9.766637 9.226447 10.315354 2.850934 3.433924 27 C 10.240026 9.136457 10.443082 2.176611 2.222822 28 H 6.520648 5.725594 5.906833 7.452197 6.195140 29 H 8.857791 7.358724 8.555843 3.810280 2.260583 30 H 4.879406 4.580464 5.222336 5.072444 4.863919 31 H 10.392995 10.149373 11.091371 3.865241 4.312203 32 H 10.026794 9.394607 10.594444 2.715274 3.820961 33 H 10.288652 9.298522 10.470987 3.061872 2.470145 34 H 8.187050 8.230076 8.898082 4.101084 4.014998 35 H 7.840817 7.971277 8.724652 3.900750 4.503689 36 H 8.525335 7.141426 7.937684 6.168207 4.591596 37 H 4.246442 4.207752 4.116946 7.029480 6.300406 38 H 11.275559 10.002776 11.424309 2.441371 2.684831 39 O 6.156932 5.161546 6.460818 5.474349 6.369038 40 H 6.149412 5.208688 6.436682 6.368435 7.273437 41 O 5.083682 6.132717 6.408509 6.975700 7.757371 42 H 5.776278 6.980077 7.233037 6.892600 7.766005 26 27 28 29 30 26 C 0.000000 27 C 1.531048 0.000000 28 H 7.638026 7.230841 0.000000 29 H 4.235298 3.280200 4.271148 0.000000 30 H 5.120925 5.387661 4.292363 4.294484 0.000000 31 H 1.089526 2.185538 8.173543 4.850683 5.871076 32 H 1.092570 2.157027 8.428508 5.036210 5.511613 33 H 2.157281 1.093278 6.687738 2.735656 5.459206 34 H 2.183999 2.890459 5.997483 3.645124 3.739506 35 H 2.227283 3.424509 7.029045 4.817636 3.661271 36 H 6.479246 5.680567 2.471528 2.455699 4.952906 37 H 7.108178 7.121921 2.476441 4.946560 2.481184 38 H 2.189094 1.089617 8.175486 4.053325 6.424458 39 O 6.373187 6.872386 8.111963 7.191219 4.131201 40 H 7.309662 7.822636 8.760372 8.088273 4.874436 41 O 6.771361 7.695718 8.352711 8.066917 4.221325 42 H 6.359510 7.430966 8.696762 8.121012 4.516302 31 32 33 34 35 31 H 0.000000 32 H 1.760261 0.000000 33 H 2.474912 3.054666 0.000000 34 H 2.437899 3.059951 2.763019 0.000000 35 H 2.727667 2.448835 3.830224 1.771913 0.000000 36 H 6.970500 7.347667 4.980937 5.298729 6.618168 37 H 7.734777 7.700772 6.876038 5.382712 5.853134 38 H 2.597586 2.477559 1.762074 3.901729 4.303912 39 O 7.290530 5.995383 7.550319 6.255838 4.972648 40 H 8.212433 6.894590 8.508874 7.177810 5.863898 41 O 7.411511 6.538329 8.211896 6.101861 4.743970 42 H 6.900802 6.090583 7.964733 5.769498 4.300921 36 37 38 39 40 36 H 0.000000 37 H 4.286186 0.000000 38 H 6.454544 8.167730 0.000000 39 O 8.516502 6.169698 7.560806 0.000000 40 H 9.312555 6.726601 8.490132 0.959857 0.000000 41 O 9.153533 6.065350 8.528876 2.694799 2.840137 42 H 9.348713 6.492403 8.235053 3.235868 3.498472 41 42 41 O 0.000000 42 H 0.959724 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3522511 0.1849951 0.1356444 Leave Link 202 at Tue Feb 27 21:03:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.3106435425 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030199830 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.3076235595 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3664 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.06% GePol: Cavity surface area = 407.903 Ang**2 GePol: Cavity volume = 510.341 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0156780749 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2919454846 Hartrees. Leave Link 301 at Tue Feb 27 21:03:30 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43577 LenP2D= 93689. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.27D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 21:03:32 2018, MaxMem= 3087007744 cpu: 33.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 21:03:33 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000202 -0.000190 0.000052 Rot= 1.000000 0.000019 -0.000009 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45685835161 Leave Link 401 at Tue Feb 27 21:03:41 2018, MaxMem= 3087007744 cpu: 96.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2319. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 1936 406. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2319. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-12 for 1495 1466. E= -1478.98112112642 DIIS: error= 3.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98112112642 IErMin= 1 ErrMin= 3.34D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.688 Goal= None Shift= 0.000 RMSDP=6.18D-05 MaxDP=4.25D-03 OVMax= 1.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.17D-05 CP: 1.00D+00 E= -1478.98156003011 Delta-E= -0.000438903681 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98156003011 IErMin= 2 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.294D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.293D-01 0.103D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=1.48D-03 DE=-4.39D-04 OVMax= 3.76D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 1.12D+00 E= -1478.98157941295 Delta-E= -0.000019382845 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98157941295 IErMin= 3 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 1.77D-05 IDIUse=3 WtCom= 4.75D-01 WtEn= 5.25D-01 Coeff-Com: -0.693D-01 0.568D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.330D-01 0.270D+00 0.763D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.57D-03 DE=-1.94D-05 OVMax= 1.70D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 9.99D-01 1.16D+00 8.02D-01 E= -1478.98158417185 Delta-E= -0.000004758904 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98158417185 IErMin= 3 ErrMin= 1.22D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.174D-01-0.131D-01 0.484D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.418D+00 0.582D+00 Coeff: -0.174D-01-0.131D-01 0.484D+00 0.546D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=6.43D-06 MaxDP=6.45D-04 DE=-4.76D-06 OVMax= 1.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 1.16D+00 1.03D+00 6.66D-01 E= -1478.98159546131 Delta-E= -0.000011289461 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98159546131 IErMin= 5 ErrMin= 6.76D-06 ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.596D-01 0.918D-01 0.166D+00 0.800D+00 Coeff: 0.119D-02-0.596D-01 0.918D-01 0.166D+00 0.800D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.03D-04 DE=-1.13D-05 OVMax= 1.79D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.59D-07 CP: 1.00D+00 1.17D+00 1.07D+00 7.43D-01 1.06D+00 E= -1478.98159560571 Delta-E= -0.000000144393 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98159560571 IErMin= 6 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.195D-01-0.200D-01 0.372D-03 0.288D+00 0.749D+00 Coeff: 0.212D-02-0.195D-01-0.200D-01 0.372D-03 0.288D+00 0.749D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=3.13D-05 DE=-1.44D-07 OVMax= 6.27D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.17D+00 1.08D+00 7.60D-01 1.13D+00 CP: 1.04D+00 E= -1478.98159562242 Delta-E= -0.000000016711 Rises=F Damp=F DIIS: error= 8.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98159562242 IErMin= 7 ErrMin= 8.85D-07 ErrMax= 8.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-03-0.906D-03-0.164D-01-0.163D-01 0.274D-01 0.266D+00 Coeff-Com: 0.739D+00 Coeff: 0.583D-03-0.906D-03-0.164D-01-0.163D-01 0.274D-01 0.266D+00 Coeff: 0.739D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=8.89D-06 DE=-1.67D-08 OVMax= 1.93D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.19D-08 CP: 1.00D+00 1.17D+00 1.08D+00 7.63D-01 1.15D+00 CP: 1.11D+00 9.59D-01 E= -1478.98159562402 Delta-E= -0.000000001598 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98159562402 IErMin= 8 ErrMin= 4.23D-07 ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-04 0.239D-02-0.491D-02-0.774D-02-0.260D-01 0.185D-01 Coeff-Com: 0.312D+00 0.706D+00 Coeff: -0.351D-04 0.239D-02-0.491D-02-0.774D-02-0.260D-01 0.185D-01 Coeff: 0.312D+00 0.706D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=3.59D-06 DE=-1.60D-09 OVMax= 6.69D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.00D+00 1.17D+00 1.08D+00 7.64D-01 1.16D+00 CP: 1.13D+00 1.07D+00 1.01D+00 E= -1478.98159562417 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98159562417 IErMin= 9 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-04 0.123D-02-0.853D-04-0.141D-02-0.159D-01-0.273D-01 Coeff-Com: 0.428D-01 0.315D+00 0.686D+00 Coeff: -0.926D-04 0.123D-02-0.853D-04-0.141D-02-0.159D-01-0.273D-01 Coeff: 0.428D-01 0.315D+00 0.686D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.12D-06 DE=-1.55D-10 OVMax= 2.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.60D-09 CP: 1.00D+00 1.17D+00 1.08D+00 7.64D-01 1.16D+00 CP: 1.13D+00 1.09D+00 1.10D+00 1.03D+00 E= -1478.98159562422 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1478.98159562422 IErMin=10 ErrMin= 3.62D-08 ErrMax= 3.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-04 0.234D-03 0.408D-03 0.195D-03-0.348D-02-0.107D-01 Coeff-Com: -0.118D-01 0.507D-01 0.245D+00 0.730D+00 Coeff: -0.295D-04 0.234D-03 0.408D-03 0.195D-03-0.348D-02-0.107D-01 Coeff: -0.118D-01 0.507D-01 0.245D+00 0.730D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.11D-09 MaxDP=3.41D-07 DE=-4.50D-11 OVMax= 5.45D-07 Error on total polarization charges = 0.00866 SCF Done: E(RM062X) = -1478.98159562 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0035 KE= 1.473750740125D+03 PE=-7.414922295868D+03 EE= 2.494898014634D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.84 (included in total energy above) Leave Link 502 at Tue Feb 27 21:22:18 2018, MaxMem= 3087007744 cpu: 13332.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 21:22:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44569407D+02 Leave Link 801 at Tue Feb 27 21:22:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 21:22:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 21:22:20 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 21:22:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 21:22:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43577 LenP2D= 93689. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Tue Feb 27 21:22:42 2018, MaxMem= 3087007744 cpu: 264.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 21:22:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 21:26:58 2018, MaxMem= 3087007744 cpu: 3057.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.89376113D+00-1.06477027D+00 3.88187553D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002131795 0.000725453 -0.000846948 2 6 0.000783586 -0.000801794 0.000107537 3 6 0.000211179 -0.000180305 0.000462643 4 6 0.000624210 -0.000138109 0.000175153 5 6 0.000081808 0.000119672 0.000393810 6 6 0.000118100 -0.000004962 0.000073526 7 6 0.000044034 0.000028872 0.000235983 8 8 0.002210498 0.002047226 -0.001435953 9 14 -0.001527775 0.002100233 -0.000001003 10 1 -0.003369175 -0.001815475 0.000359957 11 6 0.001184740 -0.001243033 0.000907830 12 6 -0.000206641 0.000214137 -0.000428538 13 6 0.000174044 -0.000179124 0.000072036 14 6 0.000010134 -0.000088586 -0.000035381 15 6 0.000085762 -0.000013652 -0.000062802 16 6 -0.000001948 0.000008047 -0.000056534 17 6 -0.000002800 -0.000001212 -0.000090360 18 6 0.000011540 -0.000002368 -0.000097985 19 1 -0.000002115 -0.000010145 0.000010471 20 1 0.000018029 -0.000005305 0.000010809 21 1 0.000002493 -0.000000067 -0.000008892 22 1 0.000003654 -0.000004221 -0.000012675 23 1 0.000005089 -0.000002771 -0.000007821 24 1 0.000054313 0.000035464 -0.000024903 25 1 -0.000050137 0.000002807 0.000012647 26 6 0.000302421 -0.000164468 0.000047230 27 6 0.000009519 0.000294817 -0.000088219 28 1 -0.000008755 0.000003282 0.000018460 29 1 0.000015350 -0.000035328 0.000030550 30 1 0.000030056 -0.000001485 0.000107612 31 1 0.000078559 0.000009715 -0.000063404 32 1 -0.000024455 0.000016840 0.000030144 33 1 -0.000016860 0.000040780 0.000015346 34 1 0.000139989 -0.000206952 -0.000030981 35 1 0.000135160 -0.000171922 0.000019850 36 1 -0.000001716 0.000015169 0.000052227 37 1 0.000005293 0.000003814 0.000001992 38 1 0.000017376 0.000003734 -0.000005338 39 8 0.000077692 -0.000134613 -0.000053740 40 1 0.000047108 0.000060221 -0.000001312 41 8 0.000940426 -0.000553777 0.000330818 42 1 -0.000077990 0.000029391 -0.000123841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003369175 RMS 0.000608023 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 21:26:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 300 Point Number: 3 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.003919 -0.463172 -1.034176 2 6 1.917447 -0.503842 0.758849 3 6 3.066483 -0.580361 1.543039 4 6 0.655514 -0.487570 1.355016 5 6 2.954607 -0.636838 2.923101 6 6 0.555469 -0.542161 2.737597 7 6 1.699968 -0.615522 3.519225 8 8 -0.707737 -0.395419 -1.473758 9 14 -2.023527 0.469854 -1.472571 10 1 0.788968 0.185862 -1.505199 11 6 1.942619 -2.133489 -1.758494 12 6 3.676270 -0.034782 -1.632587 13 6 -2.601111 0.987299 0.245990 14 6 -3.529179 0.236610 0.973034 15 6 -2.052113 2.111593 0.871448 16 6 -3.893174 0.588514 2.267545 17 6 -2.407707 2.471717 2.165252 18 6 -3.331352 1.708150 2.867294 19 1 -3.982535 -0.632652 0.509725 20 1 -1.334717 2.720475 0.330481 21 1 -4.619823 -0.006487 2.807852 22 1 -1.968798 3.349101 2.625131 23 1 -3.616052 1.987761 3.874312 24 1 3.549815 0.639247 -2.481874 25 1 4.267466 0.488292 -0.883514 26 6 3.125324 -2.168502 -2.735214 27 6 4.267284 -1.378146 -2.090721 28 1 1.616668 -0.655309 4.597837 29 1 4.049243 -0.596778 1.087586 30 1 -0.227219 -0.438710 0.727754 31 1 3.416676 -3.193989 -2.960065 32 1 2.839583 -1.693315 -3.676628 33 1 4.647940 -1.928228 -1.225985 34 1 2.062784 -2.866383 -0.959314 35 1 0.962517 -2.267498 -2.212479 36 1 3.846656 -0.695199 3.532934 37 1 -0.423054 -0.522025 3.199794 38 1 5.099688 -1.223886 -2.776705 39 8 -1.779753 1.879286 -2.319105 40 1 -2.568128 2.407681 -2.462595 41 8 -3.352341 -0.298731 -2.106608 42 1 -3.132675 -1.038245 -2.677516 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11143 NET REACTION COORDINATE UP TO THIS POINT = 0.33443 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. Point Number 4 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 21:26:58 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.002753 -0.462656 -1.034667 2 6 0 1.918384 -0.504821 0.758969 3 6 0 3.066730 -0.580576 1.543594 4 6 0 0.656276 -0.487736 1.355247 5 6 0 2.954700 -0.636696 2.923580 6 6 0 0.555611 -0.542171 2.737693 7 6 0 1.700016 -0.615495 3.519509 8 8 0 -0.705716 -0.393522 -1.475053 9 14 0 -2.024300 0.470927 -1.472562 10 1 0 0.743916 0.155191 -1.497518 11 6 0 1.944037 -2.134963 -1.757414 12 6 0 3.676072 -0.034536 -1.633074 13 6 0 -2.600894 0.987080 0.246084 14 6 0 -3.529165 0.236503 0.972988 15 6 0 -2.052008 2.111575 0.871373 16 6 0 -3.893176 0.588525 2.267471 17 6 0 -2.407712 2.471712 2.165140 18 6 0 -3.331338 1.708144 2.867173 19 1 0 -3.982568 -0.632809 0.509867 20 1 0 -1.334439 2.720407 0.330630 21 1 0 -4.619801 -0.006496 2.807730 22 1 0 -1.968739 3.349056 2.624957 23 1 0 -3.615978 1.987721 3.874205 24 1 0 3.550769 0.639758 -2.482241 25 1 0 4.266714 0.488245 -0.883291 26 6 0 3.125679 -2.168696 -2.735160 27 6 0 4.267309 -1.377849 -2.090829 28 1 0 1.616548 -0.655266 4.598106 29 1 0 4.049459 -0.597288 1.088042 30 1 0 -0.226909 -0.438720 0.729165 31 1 0 3.417793 -3.193808 -2.960985 32 1 0 2.839248 -1.693056 -3.676193 33 1 0 4.647701 -1.927685 -1.225809 34 1 0 2.064776 -2.869406 -0.959838 35 1 0 0.964452 -2.269868 -2.212238 36 1 0 3.846609 -0.694979 3.533669 37 1 0 -0.422972 -0.521969 3.199810 38 1 0 5.099913 -1.223808 -2.776749 39 8 0 -1.779660 1.879144 -2.319147 40 1 0 -2.567388 2.408538 -2.462617 41 8 0 -3.351467 -0.299233 -2.106312 42 1 0 -3.133842 -1.037786 -2.679295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.796113 0.000000 3 C 2.791662 1.392865 0.000000 4 C 2.743231 1.395979 2.419583 0.000000 5 C 4.074827 2.403515 1.385663 2.786505 0.000000 6 C 4.041193 2.402893 2.780839 1.387175 2.408136 7 C 4.566785 2.771375 2.402783 2.406189 1.389177 8 O 2.744908 3.448063 4.835138 3.142371 5.727631 9 Si 4.156981 4.634282 6.010111 4.012609 6.733746 10 H 1.476698 2.628065 3.896817 2.925630 5.006073 11 C 1.822751 2.998366 3.817487 3.749713 5.017764 12 C 1.827943 3.005412 3.280347 4.272543 4.652534 13 C 4.993558 4.786720 6.021880 3.743592 6.377324 14 C 5.926349 5.501923 6.670760 4.264805 6.826990 15 C 5.167276 4.756278 5.822459 3.784885 6.068910 16 C 6.838938 6.102886 7.094441 4.763193 6.987493 17 C 6.188818 5.436191 6.298594 4.336160 6.244429 18 C 6.956239 6.074646 6.922816 4.796757 6.709377 19 H 6.183737 5.907594 7.124880 4.717477 7.345183 20 H 4.809654 4.600699 5.633654 3.912157 6.032433 21 H 7.670093 6.869761 7.810913 5.493477 7.601555 22 H 6.610199 5.783079 6.478217 4.819112 6.341581 23 H 7.853121 6.822509 7.529042 5.543031 7.138982 24 H 2.388962 3.805283 4.234484 4.937170 5.586371 25 H 2.460213 3.032796 2.910689 4.358768 4.180806 26 C 2.657670 4.054007 4.564354 5.065077 5.864946 27 C 2.661066 3.794862 3.909740 5.070238 5.236082 28 H 5.649281 3.853922 3.382108 3.386196 2.143603 29 H 2.951784 2.158315 1.083312 3.405451 2.137581 30 H 2.843073 2.146518 3.395802 1.083696 3.870050 31 H 3.629357 4.828761 5.219527 5.794710 6.432837 32 H 3.031711 4.683006 5.341866 5.615474 6.684776 33 H 3.029620 3.662384 3.461758 4.966566 4.663726 34 H 2.408712 2.926941 3.536923 3.607747 4.567044 35 H 2.393900 3.585170 4.623802 3.999740 5.744995 36 H 4.931883 3.384254 2.140491 3.868682 1.082177 37 H 4.880415 3.382299 3.863225 2.137372 3.390890 38 H 3.634089 4.810443 4.817981 6.112373 6.118855 39 O 4.630395 5.369694 6.667719 5.003706 7.498653 40 H 5.582919 6.244072 7.531787 5.775509 8.293252 41 O 5.462857 6.001952 7.388790 5.299050 8.073502 42 H 5.424038 6.134387 7.515911 5.562830 8.283926 6 7 8 9 10 6 C 0.000000 7 C 1.387903 0.000000 8 O 4.400031 5.548195 0.000000 9 Si 5.040690 6.322311 1.576688 0.000000 10 H 4.296369 5.165138 1.550169 2.786276 0.000000 11 C 4.966961 5.496749 3.183321 4.755997 2.598584 12 C 5.394309 5.549002 4.399307 5.724989 2.941413 13 C 4.302354 5.637498 2.908621 1.884839 3.862634 14 C 4.517290 5.878351 3.789684 2.881022 4.936520 15 C 4.162354 5.341088 3.686968 2.861210 4.154067 16 C 4.614249 5.856711 5.013064 4.182627 5.988785 17 C 4.265277 5.314000 4.935318 4.169294 5.358553 18 C 4.493223 5.580266 5.492343 4.698122 6.170081 19 H 5.056332 6.430397 3.838610 2.997177 5.195208 20 H 4.473327 5.523143 3.654085 2.964383 3.773860 21 H 5.203532 6.388865 5.814816 5.028465 6.879736 22 H 4.639687 5.475185 5.693171 5.007631 5.878271 23 H 5.009408 5.929784 6.538693 5.781178 7.156972 24 H 6.133159 6.404838 4.494414 5.668276 3.013786 25 H 5.286357 5.214482 5.084561 6.318576 3.591422 26 C 6.261226 6.600442 4.406665 5.923179 3.550352 27 C 6.147332 6.216758 5.106766 6.586697 3.887998 28 H 2.144647 1.082552 6.507279 7.167781 6.210875 29 H 3.864112 3.381161 5.405800 6.677450 4.263563 30 H 2.158061 3.395631 2.256075 2.984238 2.500670 31 H 6.906389 7.182984 5.201242 6.727709 4.528482 32 H 6.904887 7.364585 4.370420 5.761330 3.543029 33 H 5.862952 5.738356 5.574482 7.094352 4.433028 34 H 4.622265 5.027695 3.751143 5.304833 3.343944 35 H 5.258698 6.010901 2.617934 4.122102 2.537789 36 H 3.389336 2.148111 6.775090 7.803157 5.971796 37 H 1.082398 2.148961 4.685166 5.037971 4.887235 38 H 7.178048 7.181379 6.007421 7.438242 4.744763 39 O 6.073540 7.240254 2.651577 1.661213 3.164731 40 H 6.745594 7.946153 3.506087 2.242652 4.119918 41 O 6.228055 7.567521 2.721650 1.660168 4.165248 42 H 6.572782 7.872083 2.785870 2.227892 4.225731 11 12 13 14 15 11 C 0.000000 12 C 2.725289 0.000000 13 C 5.866647 6.631382 0.000000 14 C 6.560098 7.666841 1.397656 0.000000 15 C 6.396247 6.609761 1.398839 2.389186 0.000000 16 C 7.595403 8.537914 2.432046 1.390003 2.767431 17 C 7.452892 7.597376 2.433974 2.770387 1.389264 18 C 7.999116 8.508405 2.814888 2.406824 2.404717 19 H 6.520864 7.975267 2.145378 1.084325 3.374818 20 H 6.219562 6.045748 2.148366 3.376273 1.085350 21 H 8.273747 9.409731 3.409576 2.148212 3.850879 22 H 8.036756 7.838584 3.411391 3.853818 2.147871 23 H 8.923308 9.359147 3.898069 3.389891 3.387970 24 H 3.287254 1.091540 6.738497 7.888389 6.693585 25 H 3.611113 1.088271 6.977705 8.017785 6.755760 26 C 1.534080 2.464176 7.186123 7.988885 7.624712 27 C 2.466168 1.537397 7.630614 8.531009 7.802852 28 H 6.533711 6.592006 6.278870 6.357286 5.916270 29 H 3.859258 2.803672 6.888128 7.625221 6.679280 30 H 3.711242 4.580043 2.811063 3.379389 3.139301 31 H 2.177543 3.436722 7.999357 8.689269 8.529524 32 H 2.162960 2.761394 7.222363 8.117559 7.686349 33 H 2.763217 2.166551 7.950123 8.739540 8.099377 34 H 1.090923 3.329566 6.172131 6.683910 6.716503 35 H 1.088416 3.561604 5.418741 6.051459 6.148555 36 H 5.804214 5.211574 7.430197 7.863001 7.053953 37 H 5.725255 6.355825 3.968006 3.896466 3.874394 38 H 3.439302 2.179377 8.563175 9.521240 8.693880 39 O 5.504045 5.822188 2.837361 4.073965 3.210548 40 H 6.441558 6.755557 3.059204 4.176857 3.386635 41 O 5.615514 7.048427 2.784192 3.130604 4.045640 42 H 5.276222 6.962472 3.597493 3.888350 4.867862 16 17 18 19 20 16 C 0.000000 17 C 2.400724 0.000000 18 C 1.388831 1.388875 0.000000 19 H 2.142153 3.854628 3.385418 0.000000 20 H 3.852715 2.139903 3.383243 4.276537 0.000000 21 H 1.083473 3.383457 2.145614 2.465463 4.936155 22 H 3.384049 1.083448 2.146611 4.938052 2.462005 23 H 2.148531 2.148269 1.083188 4.280227 4.277753 24 H 8.830329 7.775455 8.781861 8.205078 6.008877 25 H 8.747638 7.600989 8.560639 8.440871 6.150534 26 C 9.049470 8.727241 9.386644 7.963436 7.293493 27 C 9.458062 8.802744 9.583558 8.682119 7.351106 28 H 6.110314 5.647299 5.750079 6.932842 6.189898 29 H 8.116814 7.230073 7.934513 8.052888 6.369233 30 H 4.106475 3.910056 4.337924 3.767060 3.371281 31 H 9.751567 9.607902 10.175821 8.565680 8.270211 32 H 9.265975 8.888028 9.615609 8.073685 7.276878 33 H 9.564565 8.979537 9.676613 8.897799 7.733904 34 H 7.607233 7.635193 8.044751 6.613075 6.668282 35 H 7.199636 7.281175 7.751053 5.879016 6.054249 36 H 7.947007 7.142642 7.598825 8.393048 6.983379 37 H 3.760953 3.737896 3.680034 4.463048 4.424473 38 H 10.469210 9.718207 10.561070 9.676909 8.161711 39 O 5.212458 4.566664 5.416168 4.377903 2.815540 40 H 5.238692 4.630942 5.429626 4.481985 3.069146 41 O 4.495725 5.178235 5.363350 2.711817 4.373250 42 H 5.262316 6.025976 6.192128 3.324920 5.140186 21 22 23 24 25 21 H 0.000000 22 H 4.280335 0.000000 23 H 2.474254 2.475328 0.000000 24 H 9.754981 7.993043 9.673865 0.000000 25 H 9.635277 7.705382 9.328399 1.758459 0.000000 26 C 9.766842 9.226566 10.315495 2.851680 3.433761 27 C 10.239982 9.136223 10.442936 2.176550 2.222713 28 H 6.520613 5.725574 5.906669 7.453161 6.194894 29 H 8.857903 7.358970 8.555928 3.811285 2.260914 30 H 4.879012 4.579874 5.221559 5.074159 4.863325 31 H 10.394227 10.150199 11.092430 3.865632 4.312192 32 H 10.026124 9.393834 10.593704 2.715475 3.820476 33 H 10.288198 9.297832 10.470384 3.061641 2.469654 34 H 8.189895 8.233423 8.901158 4.103672 4.015995 35 H 7.842628 7.973354 8.726523 3.902289 4.503135 36 H 8.525321 7.141306 7.937446 6.169297 4.591954 37 H 4.246506 4.207694 4.116873 7.030357 6.299635 38 H 11.275686 10.002767 11.424354 2.441201 2.685243 39 O 6.156859 5.161449 6.460764 5.475047 6.368275 40 H 6.149906 5.208297 6.436765 6.368737 7.272328 41 O 5.083520 6.132443 6.408332 6.975951 7.755810 42 H 5.777463 6.981184 7.234260 6.894709 7.766765 26 27 28 29 30 26 C 0.000000 27 C 1.530987 0.000000 28 H 7.638372 7.231218 0.000000 29 H 4.235513 3.280542 4.271179 0.000000 30 H 5.121934 5.388166 4.291145 4.294329 0.000000 31 H 1.089580 2.185534 8.174872 4.851345 5.872952 32 H 1.092620 2.156871 8.428287 5.036195 5.511974 33 H 2.157030 1.093288 6.687670 2.735280 5.459008 34 H 2.183639 2.890509 5.999505 3.646273 3.743365 35 H 2.225889 3.423347 7.029435 4.817327 3.663918 36 H 6.479954 5.681398 2.471392 2.455969 4.952218 37 H 7.108340 7.121947 2.476417 4.946502 2.479810 38 H 2.189096 1.089698 8.175913 4.053713 6.425171 39 O 6.373414 6.872115 8.112080 7.191681 4.132279 40 H 7.310018 7.822279 8.760481 8.088563 4.875674 41 O 6.770802 7.694765 8.352074 8.066378 4.221641 42 H 6.361107 7.432293 8.699028 8.123219 4.519595 31 32 33 34 35 31 H 0.000000 32 H 1.760254 0.000000 33 H 2.475193 3.054494 0.000000 34 H 2.437311 3.059770 2.762080 0.000000 35 H 2.726383 2.447598 3.828375 1.771628 0.000000 36 H 6.971985 7.347996 4.981360 5.300440 6.618350 37 H 7.735993 7.700190 6.875599 5.385352 5.854089 38 H 2.596992 2.477861 1.762201 3.901438 4.302900 39 O 7.291111 5.994705 7.549722 6.259084 4.975528 40 H 8.213224 6.894023 8.508234 7.181364 5.867203 41 O 7.411606 6.536989 8.210593 6.103759 4.745712 42 H 6.903021 6.091059 7.965988 5.773820 4.304903 36 37 38 39 40 36 H 0.000000 37 H 4.286108 0.000000 38 H 6.455370 8.167869 0.000000 39 O 8.516834 6.169670 7.560835 0.000000 40 H 9.312713 6.726773 8.490001 0.959874 0.000000 41 O 9.153049 6.064703 8.528197 2.694662 2.841436 42 H 9.351211 6.494517 8.236433 3.236046 3.499281 41 42 41 O 0.000000 42 H 0.959755 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3522202 0.1849984 0.1356400 Leave Link 202 at Tue Feb 27 21:26:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.3125079100 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030204107 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.3094874993 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3664 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.14% GePol: Cavity surface area = 407.912 Ang**2 GePol: Cavity volume = 510.339 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0156951995 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2937922998 Hartrees. Leave Link 301 at Tue Feb 27 21:26:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43578 LenP2D= 93689. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.27D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 21:27:02 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 21:27:02 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000213 -0.000189 0.000046 Rot= 1.000000 0.000017 -0.000009 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45468914795 Leave Link 401 at Tue Feb 27 21:27:10 2018, MaxMem= 3087007744 cpu: 95.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 7.04D-15 for 1807 168. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-12 for 1498 1466. E= -1478.98161638371 DIIS: error= 3.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98161638371 IErMin= 1 ErrMin= 3.96D-04 ErrMax= 3.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-04 BMatP= 3.35D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=6.31D-05 MaxDP=4.52D-03 OVMax= 1.16D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.30D-05 CP: 9.99D-01 E= -1478.98212909704 Delta-E= -0.000512713329 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98212909704 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 3.35D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: -0.989D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.986D-02 0.101D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=1.49D-03 DE=-5.13D-04 OVMax= 4.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 1.11D+00 E= -1478.98214701055 Delta-E= -0.000017913508 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98214701055 IErMin= 3 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.25D-05 IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01 Coeff-Com: -0.663D-01 0.576D+00 0.490D+00 Coeff-En: 0.000D+00 0.154D+00 0.846D+00 Coeff: -0.301D-01 0.345D+00 0.685D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=1.64D-03 DE=-1.79D-05 OVMax= 1.73D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 9.99D-01 1.17D+00 7.13D-01 E= -1478.98215888035 Delta-E= -0.000011869803 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98215888035 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 2.25D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.162D-01-0.110D-01 0.422D+00 0.606D+00 Coeff-En: 0.000D+00 0.000D+00 0.323D+00 0.677D+00 Coeff: -0.162D-01-0.110D-01 0.421D+00 0.606D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=5.54D-04 DE=-1.19D-05 OVMax= 1.15D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 9.99D-01 1.17D+00 9.57D-01 7.33D-01 E= -1478.98216890329 Delta-E= -0.000010022935 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98216890329 IErMin= 5 ErrMin= 7.80D-06 ErrMax= 7.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.847D-03-0.578D-01 0.810D-01 0.190D+00 0.786D+00 Coeff: 0.847D-03-0.578D-01 0.810D-01 0.190D+00 0.786D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=9.72D-05 DE=-1.00D-05 OVMax= 1.76D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.92D-07 CP: 9.99D-01 1.17D+00 9.86D-01 8.08D-01 1.07D+00 E= -1478.98216905945 Delta-E= -0.000000156166 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98216905945 IErMin= 6 ErrMin= 2.72D-06 ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.189D-01-0.201D-01-0.203D-02 0.276D+00 0.763D+00 Coeff: 0.200D-02-0.189D-01-0.201D-01-0.203D-02 0.276D+00 0.763D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=3.51D-05 DE=-1.56D-07 OVMax= 6.70D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 9.99D-01 1.17D+00 9.95D-01 8.27D-01 1.14D+00 CP: 1.03D+00 E= -1478.98216907711 Delta-E= -0.000000017651 Rises=F Damp=F DIIS: error= 9.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98216907711 IErMin= 7 ErrMin= 9.34D-07 ErrMax= 9.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-03-0.140D-02-0.150D-01-0.183D-01 0.306D-01 0.278D+00 Coeff-Com: 0.725D+00 Coeff: 0.611D-03-0.140D-02-0.150D-01-0.183D-01 0.306D-01 0.278D+00 Coeff: 0.725D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=9.75D-06 DE=-1.77D-08 OVMax= 1.93D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.65D-08 CP: 9.99D-01 1.17D+00 9.96D-01 8.30D-01 1.16D+00 CP: 1.10D+00 9.60D-01 E= -1478.98216907881 Delta-E= -0.000000001707 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98216907881 IErMin= 8 ErrMin= 4.10D-07 ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.218D-02-0.402D-02-0.817D-02-0.240D-01 0.180D-01 Coeff-Com: 0.301D+00 0.715D+00 Coeff: -0.181D-04 0.218D-02-0.402D-02-0.817D-02-0.240D-01 0.180D-01 Coeff: 0.301D+00 0.715D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=3.55D-06 DE=-1.71D-09 OVMax= 6.58D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 9.99D-01 1.17D+00 9.96D-01 8.31D-01 1.16D+00 CP: 1.11D+00 1.07D+00 1.05D+00 E= -1478.98216907917 Delta-E= -0.000000000358 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98216907917 IErMin= 9 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-04 0.118D-02 0.136D-03-0.132D-02-0.150D-01-0.282D-01 Coeff-Com: 0.394D-01 0.308D+00 0.696D+00 Coeff: -0.872D-04 0.118D-02 0.136D-03-0.132D-02-0.150D-01-0.282D-01 Coeff: 0.394D-01 0.308D+00 0.696D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.30D-06 DE=-3.58D-10 OVMax= 2.17D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.69D-09 CP: 9.99D-01 1.17D+00 9.96D-01 8.31D-01 1.16D+00 CP: 1.11D+00 1.09D+00 1.14D+00 1.05D+00 E= -1478.98216907923 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1478.98216907923 IErMin=10 ErrMin= 3.67D-08 ErrMax= 3.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-04 0.220D-03 0.416D-03 0.293D-03-0.319D-02-0.108D-01 Coeff-Com: -0.130D-01 0.431D-01 0.241D+00 0.742D+00 Coeff: -0.282D-04 0.220D-03 0.416D-03 0.293D-03-0.319D-02-0.108D-01 Coeff: -0.130D-01 0.431D-01 0.241D+00 0.742D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=3.32D-07 DE=-6.00D-11 OVMax= 5.64D-07 Error on total polarization charges = 0.00869 SCF Done: E(RM062X) = -1478.98216908 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0035 KE= 1.473753528129D+03 PE=-7.414916285369D+03 EE= 2.494886795861D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.85 (included in total energy above) Leave Link 502 at Tue Feb 27 21:45:40 2018, MaxMem= 3087007744 cpu: 13242.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 21:45:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50148066D+02 Leave Link 801 at Tue Feb 27 21:45:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 21:45:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 21:45:41 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 21:45:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 21:45:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43578 LenP2D= 93689. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Tue Feb 27 21:46:03 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 21:46:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 21:50:18 2018, MaxMem= 3087007744 cpu: 3055.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.72877539D+00-1.02884464D+00 3.70256958D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003235670 0.001682913 -0.001436172 2 6 0.001133940 -0.001205624 0.000141037 3 6 0.000267905 -0.000248598 0.000669357 4 6 0.000917077 -0.000198255 0.000291003 5 6 0.000101729 0.000173082 0.000565300 6 6 0.000152952 -0.000015230 0.000116656 7 6 0.000055950 0.000027092 0.000339285 8 8 0.003600254 0.002909751 -0.002011859 9 14 -0.002308751 0.003131304 0.000073546 10 1 -0.005344445 -0.002824042 0.000512177 11 6 0.001634394 -0.001720662 0.001250056 12 6 -0.000118136 0.000132679 -0.000479858 13 6 0.000285681 -0.000287432 0.000112606 14 6 0.000013465 -0.000136354 -0.000059225 15 6 0.000129669 -0.000017739 -0.000095007 16 6 -0.000005881 0.000010350 -0.000091423 17 6 -0.000010242 -0.000008062 -0.000135180 18 6 0.000016878 -0.000012676 -0.000146083 19 1 -0.000003575 -0.000016702 0.000017036 20 1 0.000028699 -0.000007060 0.000017966 21 1 0.000003257 -0.000000967 -0.000013950 22 1 0.000005748 -0.000006307 -0.000019465 23 1 0.000008319 -0.000005056 -0.000011244 24 1 0.000090572 0.000042491 -0.000022730 25 1 -0.000045467 -0.000014407 0.000021578 26 6 0.000408304 -0.000214879 0.000060706 27 6 0.000076528 0.000343414 -0.000137864 28 1 -0.000012553 0.000003597 0.000026542 29 1 0.000016993 -0.000051833 0.000040487 30 1 0.000033031 0.000000011 0.000166214 31 1 0.000104033 0.000013777 -0.000092334 32 1 -0.000032031 0.000027698 0.000041669 33 1 -0.000022496 0.000043811 0.000016757 34 1 0.000188374 -0.000299118 -0.000054646 35 1 0.000197906 -0.000251859 0.000005913 36 1 -0.000004257 0.000021453 0.000074769 37 1 0.000007064 0.000004875 0.000005318 38 1 0.000028465 -0.000012146 -0.000012288 39 8 0.000197959 -0.000322462 -0.000040101 40 1 0.000075344 0.000082988 -0.000001740 41 8 0.001499618 -0.000812484 0.000480557 42 1 -0.000136604 0.000038673 -0.000185369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005344445 RMS 0.000931628 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 21:50:18 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 300 Point Number: 4 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.002753 -0.462656 -1.034667 2 6 1.918384 -0.504821 0.758969 3 6 3.066730 -0.580576 1.543594 4 6 0.656276 -0.487736 1.355247 5 6 2.954700 -0.636696 2.923580 6 6 0.555611 -0.542171 2.737693 7 6 1.700016 -0.615495 3.519509 8 8 -0.705716 -0.393522 -1.475053 9 14 -2.024300 0.470927 -1.472562 10 1 0.743916 0.155191 -1.497518 11 6 1.944037 -2.134963 -1.757414 12 6 3.676072 -0.034536 -1.633074 13 6 -2.600894 0.987080 0.246084 14 6 -3.529165 0.236503 0.972988 15 6 -2.052008 2.111575 0.871373 16 6 -3.893176 0.588525 2.267471 17 6 -2.407712 2.471712 2.165140 18 6 -3.331338 1.708144 2.867173 19 1 -3.982568 -0.632809 0.509867 20 1 -1.334439 2.720407 0.330630 21 1 -4.619801 -0.006496 2.807730 22 1 -1.968739 3.349056 2.624957 23 1 -3.615978 1.987721 3.874205 24 1 3.550769 0.639758 -2.482241 25 1 4.266714 0.488245 -0.883291 26 6 3.125679 -2.168696 -2.735160 27 6 4.267309 -1.377849 -2.090829 28 1 1.616548 -0.655266 4.598106 29 1 4.049459 -0.597288 1.088042 30 1 -0.226909 -0.438720 0.729165 31 1 3.417793 -3.193808 -2.960985 32 1 2.839248 -1.693056 -3.676193 33 1 4.647701 -1.927685 -1.225809 34 1 2.064776 -2.869406 -0.959838 35 1 0.964452 -2.269868 -2.212238 36 1 3.846609 -0.694979 3.533669 37 1 -0.422972 -0.521969 3.199810 38 1 5.099913 -1.223808 -2.776749 39 8 -1.779660 1.879144 -2.319147 40 1 -2.567388 2.408538 -2.462617 41 8 -3.351467 -0.299233 -2.106312 42 1 -3.133842 -1.037786 -2.679295 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11145 NET REACTION COORDINATE UP TO THIS POINT = 0.44588 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. Point Number 5 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 21:50:19 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.001676 -0.462012 -1.035167 2 6 0 1.919245 -0.505751 0.759072 3 6 0 3.066923 -0.580762 1.544102 4 6 0 0.656979 -0.487886 1.355482 5 6 0 2.954773 -0.636566 2.924011 6 6 0 0.555723 -0.542185 2.737786 7 6 0 1.700056 -0.615479 3.519766 8 8 0 -0.703601 -0.391847 -1.476196 9 14 0 -2.025058 0.471954 -1.472529 10 1 0 0.697195 0.125995 -1.491009 11 6 0 1.945266 -2.136253 -1.756475 12 6 0 3.676039 -0.034469 -1.633406 13 6 0 -2.600668 0.986856 0.246173 14 6 0 -3.529154 0.236400 0.972940 15 6 0 -2.051908 2.111562 0.871300 16 6 0 -3.893181 0.588534 2.267397 17 6 0 -2.407720 2.471705 2.165035 18 6 0 -3.331325 1.708133 2.867060 19 1 0 -3.982604 -0.632970 0.510022 20 1 0 -1.334162 2.720350 0.330797 21 1 0 -4.619778 -0.006511 2.807602 22 1 0 -1.968681 3.349006 2.624783 23 1 0 -3.615899 1.987673 3.874106 24 1 0 3.551676 0.640115 -2.482410 25 1 0 4.266332 0.488045 -0.883083 26 6 0 3.125980 -2.168855 -2.735115 27 6 0 4.267384 -1.377622 -2.090937 28 1 0 1.616435 -0.655241 4.598349 29 1 0 4.049600 -0.597764 1.088408 30 1 0 -0.226678 -0.438713 0.730655 31 1 0 3.418721 -3.193657 -2.961832 32 1 0 2.838971 -1.692791 -3.675816 33 1 0 4.647499 -1.927323 -1.225688 34 1 0 2.066461 -2.872166 -0.960398 35 1 0 0.966266 -2.272123 -2.212239 36 1 0 3.846555 -0.694788 3.534342 37 1 0 -0.422905 -0.521928 3.199858 38 1 0 5.100167 -1.223937 -2.776857 39 8 0 -1.779527 1.878938 -2.319163 40 1 0 -2.566652 2.409276 -2.462633 41 8 0 -3.350585 -0.299697 -2.106040 42 1 0 -3.135155 -1.037420 -2.680991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.796664 0.000000 3 C 2.793113 1.392502 0.000000 4 C 2.743006 1.396187 2.419097 0.000000 5 C 4.076021 2.403412 1.385583 2.786081 0.000000 6 C 4.041334 2.403295 2.780736 1.387071 2.408117 7 C 4.567488 2.771555 2.402661 2.405913 1.389131 8 O 2.741889 3.448003 4.834743 3.143056 5.727601 9 Si 4.156702 4.636106 6.011368 4.014009 6.734768 10 H 1.501737 2.637304 3.914973 2.912211 5.017026 11 C 1.823884 2.997865 3.817260 3.749810 5.017481 12 C 1.828708 3.005392 3.281160 4.272442 4.653256 13 C 4.992256 4.787542 6.021929 3.744021 6.377244 14 C 5.925399 5.502870 6.670997 4.265517 6.827155 15 C 5.166182 4.757413 5.822688 3.785450 6.068993 16 C 6.838122 6.103835 7.094607 4.763846 6.987595 17 C 6.187953 5.437334 6.298796 4.336697 6.244495 18 C 6.955416 6.075638 6.922921 4.797284 6.709388 19 H 6.182916 5.908471 7.125158 4.718218 7.345376 20 H 4.808440 4.601718 5.633737 3.912468 6.032297 21 H 7.669291 6.870556 7.810991 5.494046 7.601602 22 H 6.609298 5.784115 6.478290 4.819435 6.341507 23 H 7.852329 6.823373 7.529003 5.543406 7.138841 24 H 2.389915 3.805923 4.235366 4.937719 5.587091 25 H 2.460570 3.032016 2.910697 4.357871 4.180777 26 C 2.658420 4.053575 4.564781 5.065037 5.865401 27 C 2.662034 3.794268 3.910192 5.069957 5.236584 28 H 5.649977 3.854100 3.381995 3.385963 2.143573 29 H 2.953302 2.157624 1.083329 3.404891 2.137659 30 H 2.843279 2.147158 3.395538 1.083364 3.869313 31 H 3.630694 4.828912 5.220576 5.795482 6.434058 32 H 3.031321 4.682221 5.341920 5.614877 6.684814 33 H 3.030481 3.661081 3.461674 4.965750 4.663837 34 H 2.412184 2.928851 3.538922 3.610364 4.568986 35 H 2.394593 3.585656 4.624236 4.000974 5.745456 36 H 4.933373 3.384137 2.140534 3.868286 1.082206 37 H 4.880330 3.382804 3.863145 2.137529 3.390861 38 H 3.635198 4.810078 4.818552 6.112276 6.119446 39 O 4.628843 5.370586 6.668060 5.004142 7.498815 40 H 5.581359 6.245001 7.532026 5.776101 8.293323 41 O 5.460752 6.001869 7.388297 5.298879 8.072944 42 H 5.424653 6.137073 7.518358 5.565553 8.286371 6 7 8 9 10 6 C 0.000000 7 C 1.387934 0.000000 8 O 4.400699 5.548623 0.000000 9 Si 5.041396 6.323132 1.578738 0.000000 10 H 4.283595 5.163659 1.493522 2.744210 0.000000 11 C 4.966917 5.496509 3.184023 4.758870 2.597290 12 C 5.394577 5.549528 4.397008 5.725806 2.986560 13 C 4.302198 5.637385 2.909680 1.884248 3.825543 14 C 4.517421 5.878491 3.791663 2.880644 4.893389 15 C 4.162437 5.341194 3.687238 2.860519 4.132861 16 C 4.614384 5.856823 5.014884 4.182167 5.950723 17 C 4.265393 5.314116 4.935839 4.168610 5.339429 18 C 4.493305 5.580322 5.493516 4.697500 6.142060 19 H 5.056441 6.430513 3.841232 2.997224 5.145937 20 H 4.473186 5.523021 3.653573 2.963884 3.765112 21 H 5.203618 6.388922 5.816860 5.028024 6.838554 22 H 4.639693 5.475195 5.693191 5.006852 5.868086 23 H 5.009375 5.929700 6.539826 5.780544 7.131135 24 H 6.133842 6.405555 4.492749 5.669929 3.065169 25 H 5.285895 5.214271 5.081951 6.318963 3.638598 26 C 6.261383 6.600740 4.405488 5.924626 3.565548 27 C 6.147434 6.217076 5.104934 6.587730 3.920080 28 H 2.144664 1.082549 6.507844 7.168445 6.207705 29 H 3.864028 3.381150 5.404861 6.678636 4.291368 30 H 2.156719 3.394509 2.258283 2.986219 2.471482 31 H 6.907438 7.184144 5.201038 6.729744 4.537633 32 H 6.904449 7.364383 4.368135 5.761890 3.559294 33 H 5.862625 5.738266 5.572676 7.095103 4.459979 34 H 4.624684 5.029787 3.753835 5.309044 3.338473 35 H 5.259656 6.011555 2.620239 4.126154 2.518639 36 H 3.389301 2.148014 6.775042 7.804223 5.987178 37 H 1.082420 2.148966 4.686278 5.038443 4.866072 38 H 7.178304 7.181814 6.005649 7.439500 4.781411 39 O 6.073546 7.240353 2.650410 1.660324 3.145283 40 H 6.745718 7.946259 3.505753 2.242063 4.100015 41 O 6.227415 7.566927 2.722447 1.659458 4.116309 42 H 6.575027 7.874432 2.789399 2.229552 4.178097 11 12 13 14 15 11 C 0.000000 12 C 2.725476 0.000000 13 C 5.867702 6.631212 0.000000 14 C 6.561132 7.666890 1.397662 0.000000 15 C 6.397384 6.609718 1.398887 2.389313 0.000000 16 C 7.596280 8.538002 2.431994 1.390012 2.767488 17 C 7.453858 7.597446 2.433934 2.770431 1.389264 18 C 7.999925 8.508467 2.814809 2.406829 2.404729 19 H 6.522002 7.975419 2.145507 1.084303 3.374991 20 H 6.220767 6.045596 2.148534 3.376439 1.085322 21 H 8.274443 9.409778 3.409473 2.148128 3.850904 22 H 8.037565 7.838554 3.411296 3.853826 2.147765 23 H 8.923943 9.359172 3.897977 3.389874 3.387958 24 H 3.288731 1.091484 6.739194 7.889270 6.694227 25 H 3.610693 1.088325 6.977085 8.017340 6.755281 26 C 1.533911 2.464130 7.186173 7.989100 7.624875 27 C 2.465688 1.537233 7.630398 8.531026 7.802737 28 H 6.533400 6.592578 6.278683 6.357333 5.916318 29 H 3.858567 2.804482 6.888138 7.625397 6.679520 30 H 3.712789 4.580764 2.811191 3.379471 3.139290 31 H 2.177627 3.436772 8.000064 8.690264 8.530300 32 H 2.163154 2.760825 7.221647 8.117002 7.685705 33 H 2.761784 2.166303 7.949512 8.739183 8.098889 34 H 1.090869 3.331097 6.174946 6.686694 6.719644 35 H 1.088404 3.561603 5.421047 6.053664 6.150957 36 H 5.803919 5.212553 7.430119 7.863140 7.054024 37 H 5.725340 6.356052 3.967788 3.896538 3.874417 38 H 3.439026 2.179554 8.563246 9.521488 8.694066 39 O 5.505675 5.821906 2.837434 4.073950 3.210508 40 H 6.443438 6.755050 3.059749 4.177435 3.386547 41 O 5.616152 7.047494 2.783972 3.130400 4.045403 42 H 5.279473 6.963886 3.598841 3.889609 4.869115 16 17 18 19 20 16 C 0.000000 17 C 2.400709 0.000000 18 C 1.388805 1.388859 0.000000 19 H 2.142063 3.854650 3.385344 0.000000 20 H 3.852744 2.139808 3.383175 4.276812 0.000000 21 H 1.083441 3.383437 2.145612 2.465222 4.936153 22 H 3.384026 1.083412 2.146616 4.938039 2.461746 23 H 2.148485 2.148234 1.083174 4.280105 4.277637 24 H 8.831151 7.776109 8.782551 8.206142 6.009403 25 H 8.747186 7.600585 8.560174 8.440519 6.149977 26 C 9.049693 8.727434 9.386809 7.963782 7.293628 27 C 9.458101 8.802706 9.583528 8.682269 7.350883 28 H 6.110333 5.647356 5.750062 6.932831 6.189720 29 H 8.116963 7.230336 7.934660 8.053079 6.369361 30 H 4.106100 3.909593 4.337281 3.767412 3.371362 31 H 9.752626 9.608772 10.176770 8.566826 8.270839 32 H 9.265425 8.887426 9.614992 8.073311 7.276249 33 H 9.564225 8.979119 9.676196 8.897568 7.733291 34 H 7.610022 7.638297 8.047650 6.615688 6.671406 35 H 7.201716 7.283420 7.753128 5.881228 6.056714 36 H 7.947048 7.142663 7.598767 8.393216 6.983244 37 H 3.761041 3.737939 3.680059 4.463072 4.424282 38 H 10.469473 9.718459 10.561292 9.677270 8.161832 39 O 5.212409 4.566621 5.416102 4.378072 2.815779 40 H 5.239081 4.630816 5.429729 4.482952 3.069047 41 O 4.495588 5.178005 5.363159 2.711881 4.373193 42 H 5.263542 6.027195 6.193336 3.326306 5.141524 21 22 23 24 25 21 H 0.000000 22 H 4.280331 0.000000 23 H 2.474261 2.475352 0.000000 24 H 9.755769 7.993487 9.674469 0.000000 25 H 9.634765 7.704907 9.327877 1.758325 0.000000 26 C 9.766996 9.226638 10.315593 2.852261 3.433591 27 C 10.239985 9.136056 10.442849 2.176408 2.222527 28 H 6.520581 5.725557 5.906508 7.453875 6.194768 29 H 8.857953 7.359154 8.555962 3.811957 2.261135 30 H 4.878508 4.579203 5.220675 5.075787 4.863144 31 H 10.395275 10.150901 11.093336 3.865920 4.312143 32 H 10.025528 9.393124 10.593040 2.715625 3.820048 33 H 10.287827 9.297290 10.469902 3.061359 2.469144 34 H 8.192411 8.236435 8.903914 4.105911 4.017017 35 H 7.844469 7.975448 8.728441 3.903648 4.502846 36 H 8.525297 7.141186 7.937208 6.170107 4.592270 37 H 4.246560 4.207644 4.116785 7.031060 6.299158 38 H 11.275888 10.002906 11.424516 2.441151 2.685619 39 O 6.156758 5.161345 6.460702 5.475679 6.367835 40 H 6.150344 5.207922 6.436841 6.369007 7.271573 41 O 5.083374 6.132159 6.408166 6.976110 7.754585 42 H 5.778541 6.982308 7.235440 6.896902 7.767981 26 27 28 29 30 26 C 0.000000 27 C 1.530954 0.000000 28 H 7.638681 7.231591 0.000000 29 H 4.235650 3.280830 4.271215 0.000000 30 H 5.123014 5.388834 4.289872 4.294164 0.000000 31 H 1.089641 2.185560 8.176070 4.851919 5.874786 32 H 1.092671 2.156742 8.428102 5.036124 5.512523 33 H 2.156786 1.093305 6.687672 2.735005 5.459015 34 H 2.183311 2.890647 6.001412 3.647376 3.746978 35 H 2.224507 3.422314 7.030016 4.817126 3.666760 36 H 6.480601 5.682176 2.471258 2.456264 4.951512 37 H 7.108506 7.122046 2.476379 4.946440 2.478386 38 H 2.189070 1.089786 8.176397 4.054141 6.426080 39 O 6.373511 6.871856 8.112126 7.191963 4.133308 40 H 7.310239 7.821943 8.760533 8.088694 4.876844 41 O 6.770183 7.693868 8.351438 8.065735 4.221961 42 H 6.362773 7.433807 8.701290 8.125415 4.522943 31 32 33 34 35 31 H 0.000000 32 H 1.760251 0.000000 33 H 2.475417 3.054325 0.000000 34 H 2.436740 3.059606 2.761315 0.000000 35 H 2.725005 2.446367 3.826702 1.771323 0.000000 36 H 6.973354 7.348307 4.981821 5.302113 6.618704 37 H 7.737096 7.699718 6.875289 5.387791 5.855234 38 H 2.596397 2.478096 1.762324 3.901225 4.301933 39 O 7.291504 5.994021 7.549171 6.261857 4.978164 40 H 8.213815 6.893441 8.507650 7.184433 5.870239 41 O 7.411537 6.535711 8.209356 6.105283 4.747309 42 H 6.905180 6.091746 7.967404 5.777849 4.308813 36 37 38 39 40 36 H 0.000000 37 H 4.286029 0.000000 38 H 6.456220 8.168125 0.000000 39 O 8.517065 6.169618 7.560920 0.000000 40 H 9.312795 6.726917 8.489941 0.959900 0.000000 41 O 9.152531 6.064095 8.527569 2.694456 2.842578 42 H 9.353718 6.496647 8.237992 3.236323 3.500084 41 42 41 O 0.000000 42 H 0.959799 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3521943 0.1850020 0.1356363 Leave Link 202 at Tue Feb 27 21:50:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.3122775848 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030204923 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.3092570925 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3664 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 224 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 407.918 Ang**2 GePol: Cavity volume = 510.336 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157084933 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2935485992 Hartrees. Leave Link 301 at Tue Feb 27 21:50:20 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43579 LenP2D= 93696. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.26D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 21:50:22 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 21:50:23 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000225 -0.000184 0.000039 Rot= 1.000000 0.000016 -0.000010 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45232639044 Leave Link 401 at Tue Feb 27 21:50:31 2018, MaxMem= 3087007744 cpu: 94.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 7.34D-15 for 2426 679. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3475. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-12 for 1495 1466. E= -1478.98238878727 DIIS: error= 4.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98238878727 IErMin= 1 ErrMin= 4.48D-04 ErrMax= 4.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-04 BMatP= 4.00D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=6.49D-05 MaxDP=4.60D-03 OVMax= 1.25D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.48D-05 CP: 9.99D-01 E= -1478.98299212433 Delta-E= -0.000603337059 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98299212433 IErMin= 2 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-05 BMatP= 4.00D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: 0.989D-02 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.987D-02 0.990D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=1.48D-03 DE=-6.03D-04 OVMax= 4.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.89D-05 CP: 1.00D+00 1.10D+00 E= -1478.98300961035 Delta-E= -0.000017486024 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98300961035 IErMin= 3 ErrMin= 1.79D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 3.07D-05 IDIUse=3 WtCom= 4.28D-01 WtEn= 5.72D-01 Coeff-Com: -0.668D-01 0.577D+00 0.490D+00 Coeff-En: 0.000D+00 0.280D+00 0.720D+00 Coeff: -0.286D-01 0.407D+00 0.622D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=1.72D-03 DE=-1.75D-05 OVMax= 1.73D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 9.99D-01 1.17D+00 6.50D-01 E= -1478.98303153725 Delta-E= -0.000021926899 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98303153725 IErMin= 4 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 3.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.157D-01-0.194D-01 0.354D+00 0.681D+00 Coeff-En: 0.000D+00 0.000D+00 0.217D+00 0.783D+00 Coeff: -0.157D-01-0.194D-01 0.354D+00 0.681D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=4.39D-04 DE=-2.19D-05 OVMax= 1.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 9.99D-01 1.17D+00 8.90D-01 8.16D-01 E= -1478.98304011281 Delta-E= -0.000008575560 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98304011281 IErMin= 5 ErrMin= 9.26D-06 ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-03-0.590D-01 0.688D-01 0.227D+00 0.763D+00 Coeff: 0.472D-03-0.590D-01 0.688D-01 0.227D+00 0.763D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=9.38D-05 DE=-8.58D-06 OVMax= 1.68D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.44D-07 CP: 9.99D-01 1.18D+00 9.13D-01 8.92D-01 1.05D+00 E= -1478.98304029816 Delta-E= -0.000000185344 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98304029816 IErMin= 6 ErrMin= 2.89D-06 ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-02-0.183D-01-0.181D-01 0.278D-03 0.261D+00 0.773D+00 Coeff: 0.189D-02-0.183D-01-0.181D-01 0.278D-03 0.261D+00 0.773D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=3.69D-05 DE=-1.85D-07 OVMax= 7.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 9.99D-01 1.18D+00 9.20D-01 9.14D-01 1.12D+00 CP: 1.03D+00 E= -1478.98304031846 Delta-E= -0.000000020303 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98304031846 IErMin= 7 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-03-0.134D-02-0.133D-01-0.206D-01 0.301D-01 0.290D+00 Coeff-Com: 0.715D+00 Coeff: 0.636D-03-0.134D-02-0.133D-01-0.206D-01 0.301D-01 0.290D+00 Coeff: 0.715D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.06D-05 DE=-2.03D-08 OVMax= 2.03D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.15D-08 CP: 9.99D-01 1.18D+00 9.21D-01 9.16D-01 1.14D+00 CP: 1.09D+00 9.64D-01 E= -1478.98304032049 Delta-E= -0.000000002027 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98304032049 IErMin= 8 ErrMin= 5.25D-07 ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-05 0.220D-02-0.345D-02-0.952D-02-0.231D-01 0.186D-01 Coeff-Com: 0.294D+00 0.722D+00 Coeff: 0.229D-05 0.220D-02-0.345D-02-0.952D-02-0.231D-01 0.186D-01 Coeff: 0.294D+00 0.722D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.72D-08 MaxDP=3.96D-06 DE=-2.03D-09 OVMax= 6.65D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 9.99D-01 1.18D+00 9.21D-01 9.17D-01 1.15D+00 CP: 1.10D+00 1.06D+00 1.09D+00 E= -1478.98304032082 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98304032082 IErMin= 9 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-04 0.115D-02 0.144D-03-0.165D-02-0.141D-01-0.277D-01 Coeff-Com: 0.381D-01 0.301D+00 0.703D+00 Coeff: -0.778D-04 0.115D-02 0.144D-03-0.165D-02-0.141D-01-0.277D-01 Coeff: 0.381D-01 0.301D+00 0.703D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.43D-06 DE=-3.35D-10 OVMax= 2.32D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.23D-09 CP: 9.99D-01 1.18D+00 9.20D-01 9.17D-01 1.15D+00 CP: 1.10D+00 1.09D+00 1.17D+00 1.07D+00 E= -1478.98304032079 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1478.98304032082 IErMin=10 ErrMin= 3.71D-08 ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04 0.178D-03 0.375D-03 0.357D-03-0.263D-02-0.102D-01 Coeff-Com: -0.142D-01 0.321D-01 0.229D+00 0.765D+00 Coeff: -0.251D-04 0.178D-03 0.375D-03 0.357D-03-0.263D-02-0.102D-01 Coeff: -0.142D-01 0.321D-01 0.229D+00 0.765D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=3.36D-07 DE= 3.46D-11 OVMax= 6.17D-07 Error on total polarization charges = 0.00872 SCF Done: E(RM062X) = -1478.98304032 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0035 KE= 1.473757128530D+03 PE=-7.414900130076D+03 EE= 2.494866412625D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.86 (included in total energy above) Leave Link 502 at Tue Feb 27 22:09:02 2018, MaxMem= 3087007744 cpu: 13261.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 22:09:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54722341D+02 Leave Link 801 at Tue Feb 27 22:09:02 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 22:09:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 22:09:03 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 22:09:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 22:09:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43579 LenP2D= 93696. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Tue Feb 27 22:09:25 2018, MaxMem= 3087007744 cpu: 264.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 22:09:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 22:13:41 2018, MaxMem= 3087007744 cpu: 3062.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.53898998D+00-9.89246947D-01 3.50646876D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004343754 0.003022460 -0.002180425 2 6 0.001527618 -0.001685671 0.000181738 3 6 0.000307930 -0.000315416 0.000902528 4 6 0.001248999 -0.000263274 0.000436859 5 6 0.000117914 0.000237980 0.000749281 6 6 0.000178360 -0.000026431 0.000165458 7 6 0.000069548 0.000024579 0.000452403 8 8 0.005544521 0.003800302 -0.002623657 9 14 -0.003346758 0.004409959 0.000187840 10 1 -0.008082519 -0.003996861 0.000636320 11 6 0.002086640 -0.002229395 0.001610778 12 6 0.000087805 -0.000085442 -0.000450495 13 6 0.000431993 -0.000427955 0.000156374 14 6 0.000015185 -0.000193713 -0.000089895 15 6 0.000182845 -0.000017319 -0.000137874 16 6 -0.000010563 0.000015647 -0.000132768 17 6 -0.000021759 -0.000016011 -0.000188576 18 6 0.000024045 -0.000024880 -0.000202924 19 1 -0.000005923 -0.000025017 0.000026551 20 1 0.000042327 -0.000008668 0.000028373 21 1 0.000004577 -0.000002394 -0.000020955 22 1 0.000008690 -0.000009403 -0.000028111 23 1 0.000012559 -0.000008500 -0.000015131 24 1 0.000123615 0.000041870 -0.000008218 25 1 -0.000017138 -0.000040894 0.000026964 26 6 0.000510883 -0.000262674 0.000078169 27 6 0.000191814 0.000389250 -0.000204061 28 1 -0.000017137 0.000002953 0.000035227 29 1 0.000014573 -0.000071539 0.000047281 30 1 0.000033233 0.000001621 0.000247795 31 1 0.000127274 0.000017121 -0.000124082 32 1 -0.000039344 0.000040895 0.000053535 33 1 -0.000028066 0.000041276 0.000016226 34 1 0.000235343 -0.000403512 -0.000084729 35 1 0.000272828 -0.000353582 -0.000024779 36 1 -0.000007622 0.000027344 0.000100112 37 1 0.000008677 0.000005159 0.000011922 38 1 0.000044515 -0.000044056 -0.000026017 39 8 0.000364986 -0.000607025 -0.000001987 40 1 0.000109363 0.000105205 -0.000001985 41 8 0.002211247 -0.001107532 0.000654856 42 1 -0.000219321 0.000043542 -0.000259921 ------------------------------------------------------------------- Cartesian Forces: Max 0.008082519 RMS 0.001342865 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 22:13:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 300 Point Number: 5 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.001676 -0.462012 -1.035167 2 6 1.919245 -0.505751 0.759072 3 6 3.066923 -0.580762 1.544102 4 6 0.656979 -0.487886 1.355482 5 6 2.954773 -0.636566 2.924011 6 6 0.555723 -0.542185 2.737786 7 6 1.700056 -0.615479 3.519766 8 8 -0.703601 -0.391847 -1.476196 9 14 -2.025058 0.471954 -1.472529 10 1 0.697195 0.125995 -1.491009 11 6 1.945266 -2.136253 -1.756475 12 6 3.676039 -0.034469 -1.633406 13 6 -2.600668 0.986856 0.246173 14 6 -3.529154 0.236400 0.972940 15 6 -2.051908 2.111562 0.871300 16 6 -3.893181 0.588534 2.267397 17 6 -2.407720 2.471705 2.165035 18 6 -3.331325 1.708133 2.867060 19 1 -3.982604 -0.632970 0.510022 20 1 -1.334162 2.720350 0.330797 21 1 -4.619778 -0.006511 2.807602 22 1 -1.968681 3.349006 2.624783 23 1 -3.615899 1.987673 3.874106 24 1 3.551676 0.640115 -2.482410 25 1 4.266332 0.488045 -0.883083 26 6 3.125980 -2.168855 -2.735115 27 6 4.267384 -1.377622 -2.090937 28 1 1.616435 -0.655241 4.598349 29 1 4.049600 -0.597764 1.088408 30 1 -0.226678 -0.438713 0.730655 31 1 3.418721 -3.193657 -2.961832 32 1 2.838971 -1.692791 -3.675816 33 1 4.647499 -1.927323 -1.225688 34 1 2.066461 -2.872166 -0.960398 35 1 0.966266 -2.272123 -2.212239 36 1 3.846555 -0.694788 3.534342 37 1 -0.422905 -0.521928 3.199858 38 1 5.100167 -1.223937 -2.776857 39 8 -1.779527 1.878938 -2.319163 40 1 -2.566652 2.409276 -2.462633 41 8 -3.350585 -0.299697 -2.106040 42 1 -3.135155 -1.037420 -2.680991 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11147 NET REACTION COORDINATE UP TO THIS POINT = 0.55735 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. Point Number 6 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 22:13:41 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.000734 -0.461292 -1.035658 2 6 0 1.920025 -0.506623 0.759164 3 6 0 3.067068 -0.580920 1.544562 4 6 0 0.657619 -0.488020 1.355714 5 6 0 2.954830 -0.636445 2.924391 6 6 0 0.555809 -0.542200 2.737873 7 6 0 1.700090 -0.615470 3.519995 8 8 0 -0.701400 -0.390393 -1.477192 9 14 0 -2.025803 0.472930 -1.472482 10 1 0 0.648621 0.098877 -1.485792 11 6 0 1.946311 -2.137373 -1.755667 12 6 0 3.676140 -0.034554 -1.633601 13 6 0 -2.600438 0.986633 0.246255 14 6 0 -3.529145 0.236302 0.972891 15 6 0 -2.051812 2.111555 0.871228 16 6 0 -3.893186 0.588544 2.267326 17 6 0 -2.407732 2.471696 2.164937 18 6 0 -3.331312 1.708119 2.866955 19 1 0 -3.982644 -0.633129 0.510188 20 1 0 -1.333889 2.720304 0.330977 21 1 0 -4.619753 -0.006529 2.807471 22 1 0 -1.968622 3.348951 2.624610 23 1 0 -3.615819 1.987618 3.874015 24 1 0 3.552464 0.640331 -2.482407 25 1 0 4.266289 0.487741 -0.882923 26 6 0 3.126232 -2.168985 -2.735075 27 6 0 4.267499 -1.377444 -2.091045 28 1 0 1.616329 -0.655229 4.598564 29 1 0 4.049673 -0.598207 1.088686 30 1 0 -0.226518 -0.438699 0.732195 31 1 0 3.419478 -3.193538 -2.962592 32 1 0 2.838743 -1.692532 -3.675492 33 1 0 4.647330 -1.927103 -1.225613 34 1 0 2.067867 -2.874656 -0.960966 35 1 0 0.967953 -2.274283 -2.212449 36 1 0 3.846499 -0.694626 3.534950 37 1 0 -0.422850 -0.521900 3.199937 38 1 0 5.100444 -1.224245 -2.777027 39 8 0 -1.779372 1.878684 -2.319157 40 1 0 -2.565943 2.409901 -2.462643 41 8 0 -3.349713 -0.300120 -2.105791 42 1 0 -3.136574 -1.037146 -2.682589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.797207 0.000000 3 C 2.794443 1.392148 0.000000 4 C 2.742870 1.396384 2.418624 0.000000 5 C 4.077127 2.403306 1.385500 2.785670 0.000000 6 C 4.041520 2.403672 2.780632 1.386962 2.408105 7 C 4.568165 2.771716 2.402532 2.405639 1.389085 8 O 2.738889 3.447706 4.834113 3.143537 5.727346 9 Si 4.156512 4.637815 6.012528 4.015329 6.735719 10 H 1.531215 2.650080 3.936248 2.901497 5.030806 11 C 1.824999 2.997401 3.817087 3.749905 5.017254 12 C 1.829378 3.005347 3.281798 4.272365 4.653799 13 C 4.991050 4.788265 6.021914 3.744387 6.377131 14 C 5.924565 5.503733 6.671183 4.266168 6.827296 15 C 5.165161 4.758456 5.822863 3.785965 6.069056 16 C 6.837408 6.104700 7.094728 4.764436 6.987678 17 C 6.187148 5.438388 6.298949 4.337180 6.244548 18 C 6.954671 6.076546 6.922983 4.797754 6.709386 19 H 6.182231 5.909272 7.125384 4.718899 7.345538 20 H 4.807281 4.602647 5.633763 3.912739 6.032136 21 H 7.668592 6.871271 7.811023 5.494550 7.601630 22 H 6.608427 5.785060 6.478315 4.819707 6.341421 23 H 7.851606 6.824156 7.528926 5.543725 7.138692 24 H 2.390507 3.806329 4.235981 4.938064 5.587556 25 H 2.461043 3.031528 2.910816 4.357305 4.180832 26 C 2.659131 4.053158 4.565166 5.065003 5.865800 27 C 2.662968 3.793765 3.910642 5.069760 5.237058 28 H 5.650649 3.854258 3.381877 3.385729 2.143546 29 H 2.954612 2.156936 1.083344 3.404333 2.137746 30 H 2.843671 2.147787 3.395273 1.083008 3.868566 31 H 3.631952 4.829010 5.221532 5.796160 6.435153 32 H 3.030996 4.681517 5.341983 5.614374 6.684853 33 H 3.031361 3.659958 3.461691 4.965079 4.663999 34 H 2.415453 2.930578 3.540805 3.612733 4.570808 35 H 2.395498 3.586300 4.624813 4.002354 5.746070 36 H 4.934749 3.384026 2.140581 3.867908 1.082239 37 H 4.880338 3.383293 3.863066 2.137690 3.390835 38 H 3.636298 4.809854 4.819192 6.112305 6.120076 39 O 4.627317 5.371340 6.668279 5.004487 7.498889 40 H 5.579836 6.245803 7.532165 5.776603 8.293327 41 O 5.458795 6.001729 7.387760 5.298682 8.072366 42 H 5.425489 6.139733 7.520779 5.568243 8.288787 6 7 8 9 10 6 C 0.000000 7 C 1.387970 0.000000 8 O 4.401181 5.548847 0.000000 9 Si 5.042053 6.323901 1.580946 0.000000 10 H 4.273048 5.164667 1.435972 2.700489 0.000000 11 C 4.966887 5.496310 3.184315 4.761467 2.599547 12 C 5.394807 5.549936 4.394763 5.726749 3.034060 13 C 4.302022 5.637256 2.910810 1.883653 3.787411 14 C 4.517530 5.878618 3.793652 2.880257 4.849509 15 C 4.162507 5.341292 3.687605 2.859850 4.110810 16 C 4.614494 5.856924 5.016695 4.181704 5.912164 17 C 4.265489 5.314224 4.936418 4.167943 5.319717 18 C 4.493363 5.580370 5.494707 4.696888 6.113586 19 H 5.056521 6.430607 3.843847 2.997261 5.095918 20 H 4.473034 5.522884 3.653211 2.963426 3.755380 21 H 5.203675 6.388968 5.818864 5.027569 6.796984 22 H 4.639681 5.475198 5.693270 5.006089 5.857333 23 H 5.009319 5.929611 6.540962 5.779918 7.104951 24 H 6.134300 6.406025 4.490903 5.671423 3.117485 25 H 5.285698 5.214225 5.079588 6.319669 3.688114 26 C 6.261522 6.601000 4.404138 5.925987 3.583638 27 C 6.147579 6.217392 5.103043 6.588791 3.955013 28 H 2.144680 1.082546 6.508212 7.169063 6.206812 29 H 3.863941 3.381140 5.403667 6.679695 4.322154 30 H 2.155340 3.393361 2.260363 2.988159 2.444243 31 H 6.908364 7.185170 5.200546 6.731605 4.549569 32 H 6.904079 7.364213 4.365857 5.762490 3.577788 33 H 5.862399 5.738241 5.570788 7.095901 4.490206 34 H 4.626886 5.031719 3.755915 5.312826 3.336405 35 H 5.260766 6.012371 2.622286 4.130049 2.502376 36 H 3.389278 2.147920 6.774771 7.805222 6.005324 37 H 1.082446 2.148968 4.687262 5.038913 4.846594 38 H 7.178650 7.182305 6.003855 7.440809 4.820442 39 O 6.073491 7.240383 2.649460 1.659437 3.123678 40 H 6.745783 7.946311 3.505606 2.241433 4.077805 41 O 6.226779 7.566335 2.723388 1.658742 4.065744 42 H 6.577239 7.876749 2.793088 2.231256 4.129234 11 12 13 14 15 11 C 0.000000 12 C 2.725629 0.000000 13 C 5.868563 6.631147 0.000000 14 C 6.562010 7.667026 1.397674 0.000000 15 C 6.398355 6.609794 1.398940 2.389440 0.000000 16 C 7.597027 8.538160 2.431954 1.390023 2.767546 17 C 7.454686 7.597609 2.433905 2.770475 1.389267 18 C 8.000609 8.508601 2.814745 2.406837 2.404747 19 H 6.522987 7.975656 2.145642 1.084280 3.375166 20 H 6.221802 6.045593 2.148707 3.376606 1.085293 21 H 8.275018 9.409875 3.409374 2.148040 3.850927 22 H 8.038239 7.838610 3.411205 3.853829 2.147655 23 H 8.924470 9.359256 3.897898 3.389858 3.387950 24 H 3.289911 1.091438 6.739713 7.889963 6.694720 25 H 3.610430 1.088387 6.976810 8.017235 6.755162 26 C 1.533771 2.464029 7.186168 7.989272 7.624997 27 C 2.465337 1.536982 7.630229 8.531093 7.802683 28 H 6.533137 6.593021 6.278490 6.357377 5.916366 29 H 3.857915 2.805009 6.888062 7.625504 6.679687 30 H 3.714315 4.581600 2.811264 3.379483 3.139239 31 H 2.177699 3.436753 8.000620 8.691099 8.530956 32 H 2.163342 2.760334 7.220991 8.116518 7.685133 33 H 2.760557 2.165965 7.948987 8.738906 8.098518 34 H 1.090832 3.332441 6.177379 6.689126 6.722425 35 H 1.088384 3.561703 5.423302 6.055850 6.153342 36 H 5.803694 5.213314 7.430017 7.863262 7.054086 37 H 5.725442 6.356281 3.967595 3.896624 3.874467 38 H 3.438827 2.179778 8.563399 9.521811 8.694371 39 O 5.506991 5.821776 2.837471 4.073905 3.210453 40 H 6.444994 6.754721 3.060230 4.177940 3.386449 41 O 5.616578 7.046708 2.783750 3.130212 4.045166 42 H 5.282557 6.965532 3.600173 3.890799 4.870384 16 17 18 19 20 16 C 0.000000 17 C 2.400692 0.000000 18 C 1.388779 1.388841 0.000000 19 H 2.141967 3.854670 3.385266 0.000000 20 H 3.852772 2.139709 3.383105 4.277093 0.000000 21 H 1.083406 3.383414 2.145609 2.464963 4.936146 22 H 3.383999 1.083371 2.146621 4.938018 2.461471 23 H 2.148438 2.148198 1.083159 4.279977 4.277517 24 H 8.831781 7.776608 8.783064 8.207020 6.009814 25 H 8.747072 7.600532 8.560049 8.440498 6.149787 26 C 9.049874 8.727588 9.386935 7.964088 7.293730 27 C 9.458186 8.802725 9.583548 8.682470 7.350733 28 H 6.110352 5.647413 5.750047 6.932807 6.189532 29 H 8.117055 7.230540 7.934754 8.053198 6.369410 30 H 4.105644 3.909072 4.336563 3.767701 3.371431 31 H 9.753525 9.609517 10.177575 8.567807 8.271374 32 H 9.264948 8.886895 9.614449 8.073015 7.275697 33 H 9.563969 8.978817 9.675881 8.897405 7.732809 34 H 7.612475 7.641056 8.050214 6.617962 6.674177 35 H 7.203807 7.285676 7.755227 5.883413 6.059157 36 H 7.947082 7.142684 7.598708 8.393357 6.983094 37 H 3.761128 3.737995 3.680084 4.463100 4.424117 38 H 10.469818 9.718832 10.561619 9.677690 8.162095 39 O 5.212341 4.566574 5.416028 4.378219 2.816023 40 H 5.239420 4.630696 5.429816 4.483837 3.068977 41 O 4.495469 5.177781 5.362981 2.711981 4.373139 42 H 5.264693 6.028407 6.194501 3.327595 5.142925 21 22 23 24 25 21 H 0.000000 22 H 4.280325 0.000000 23 H 2.474271 2.475379 0.000000 24 H 9.756350 7.993788 9.674893 0.000000 25 H 9.634576 7.704766 9.327686 1.758175 0.000000 26 C 9.767104 9.226667 10.315652 2.852677 3.433423 27 C 10.240025 9.135941 10.442810 2.176202 2.222268 28 H 6.520549 5.725542 5.906352 7.454344 6.194785 29 H 8.857949 7.359280 8.555953 3.812335 2.261294 30 H 4.877915 4.578477 5.219713 5.077270 4.863354 31 H 10.396148 10.151484 11.094097 3.866111 4.312068 32 H 10.024998 9.392476 10.592447 2.715713 3.819676 33 H 10.287526 9.296869 10.469521 3.061041 2.468623 34 H 8.194604 8.239107 8.906348 4.107791 4.018068 35 H 7.846321 7.977554 8.730395 3.904811 4.502826 36 H 8.525264 7.141069 7.936976 6.170669 4.592583 37 H 4.246603 4.207601 4.116688 7.031567 6.298980 38 H 11.276155 10.003175 11.424783 2.441247 2.685953 39 O 6.156631 5.161234 6.460633 5.476189 6.367692 40 H 6.150721 5.207567 6.436908 6.369197 7.271149 41 O 5.083241 6.131870 6.408013 6.976126 7.753684 42 H 5.779511 6.983432 7.236568 6.899075 7.769586 26 27 28 29 30 26 C 0.000000 27 C 1.530948 0.000000 28 H 7.638948 7.231954 0.000000 29 H 4.235710 3.281059 4.271259 0.000000 30 H 5.124137 5.389630 4.288564 4.293989 0.000000 31 H 1.089709 2.185619 8.177129 4.852395 5.876553 32 H 1.092722 2.156641 8.427947 5.036000 5.513223 33 H 2.156553 1.093329 6.687725 2.734801 5.459190 34 H 2.183019 2.890866 6.003175 3.648403 3.750318 35 H 2.223150 3.421413 7.030763 4.817024 3.669749 36 H 6.481183 5.682896 2.471129 2.456580 4.950798 37 H 7.108674 7.122206 2.476325 4.946379 2.476938 38 H 2.189020 1.089880 8.176929 4.054600 6.427149 39 O 6.373505 6.871612 8.112112 7.192089 4.134292 40 H 7.310353 7.821636 8.760540 8.088697 4.877952 41 O 6.769528 7.693033 8.350811 8.065014 4.222288 42 H 6.364476 7.435458 8.703513 8.127566 4.526291 31 32 33 34 35 31 H 0.000000 32 H 1.760256 0.000000 33 H 2.475595 3.054164 0.000000 34 H 2.436195 3.059464 2.760711 0.000000 35 H 2.723550 2.445155 3.825205 1.771009 0.000000 36 H 6.974594 7.348597 4.982298 5.303708 6.619210 37 H 7.738081 7.699344 6.875086 5.390013 5.856543 38 H 2.595803 2.478271 1.762443 3.901084 4.301025 39 O 7.291741 5.993348 7.548665 6.264198 4.980594 40 H 8.214240 6.892865 8.507123 7.187056 5.873039 41 O 7.411337 6.534505 8.208196 6.106475 4.748782 42 H 6.907261 6.092602 7.968937 5.781578 4.312619 36 37 38 39 40 36 H 0.000000 37 H 4.285954 0.000000 38 H 6.457084 8.168486 0.000000 39 O 8.517213 6.169551 7.561064 0.000000 40 H 9.312820 6.727044 8.489955 0.959934 0.000000 41 O 9.151997 6.063536 8.526999 2.694195 2.843563 42 H 9.356197 6.498761 8.239684 3.236688 3.500875 41 42 41 O 0.000000 42 H 0.959859 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3521728 0.1850055 0.1356331 Leave Link 202 at Tue Feb 27 22:13:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.3112037108 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030198571 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.3081838537 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3660 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 407.921 Ang**2 GePol: Cavity volume = 510.332 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157179915 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2924658622 Hartrees. Leave Link 301 at Tue Feb 27 22:13:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43578 LenP2D= 93692. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.26D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 22:13:45 2018, MaxMem= 3087007744 cpu: 33.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 22:13:45 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000239 -0.000176 0.000032 Rot= 1.000000 0.000015 -0.000010 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.44988044322 Leave Link 401 at Tue Feb 27 22:13:53 2018, MaxMem= 3087007744 cpu: 95.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 6.83D-15 for 2754 1846. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 4.69D-12 for 1547 1464. E= -1478.98353672851 DIIS: error= 4.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98353672851 IErMin= 1 ErrMin= 4.01D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-04 BMatP= 4.81D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.699 Goal= None Shift= 0.000 RMSDP=6.75D-05 MaxDP=5.04D-03 OVMax= 1.26D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.73D-05 CP: 9.99D-01 E= -1478.98425622400 Delta-E= -0.000719495487 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98425622400 IErMin= 2 ErrMin= 2.19D-04 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 4.81D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: 0.259D-01 0.974D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.258D-01 0.974D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=1.60D-03 DE=-7.19D-04 OVMax= 3.92D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 9.99D-01 1.09D+00 E= -1478.98427614179 Delta-E= -0.000019917795 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98427614179 IErMin= 3 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-05 BMatP= 4.40D-05 IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 Coeff-Com: -0.744D-01 0.577D+00 0.498D+00 Coeff-En: 0.000D+00 0.331D+00 0.669D+00 Coeff: -0.320D-01 0.436D+00 0.596D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.87D-03 DE=-1.99D-05 OVMax= 2.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 9.99D-01 1.19D+00 6.10D-01 E= -1478.98431053754 Delta-E= -0.000034395748 Rises=F Damp=F DIIS: error= 9.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98431053754 IErMin= 4 ErrMin= 9.58D-05 ErrMax= 9.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 4.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01-0.314D-01 0.311D+00 0.737D+00 Coeff: -0.165D-01-0.314D-01 0.311D+00 0.737D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=4.29D-04 DE=-3.44D-05 OVMax= 1.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.81D-06 CP: 9.99D-01 1.19D+00 8.46D-01 8.81D-01 E= -1478.98431942098 Delta-E= -0.000008883444 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98431942098 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-03-0.623D-01 0.599D-01 0.258D+00 0.744D+00 Coeff: 0.316D-03-0.623D-01 0.599D-01 0.258D+00 0.744D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=9.42D-05 DE=-8.88D-06 OVMax= 1.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.16D-07 CP: 9.99D-01 1.19D+00 8.65D-01 9.57D-01 1.03D+00 E= -1478.98431966587 Delta-E= -0.000000244889 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98431966587 IErMin= 6 ErrMin= 3.13D-06 ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.180D-01-0.177D-01 0.236D-02 0.252D+00 0.780D+00 Coeff: 0.198D-02-0.180D-01-0.177D-01 0.236D-02 0.252D+00 0.780D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=3.76D-05 DE=-2.45D-07 OVMax= 7.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 9.99D-01 1.20D+00 8.70D-01 9.81D-01 1.10D+00 CP: 1.03D+00 E= -1478.98431969230 Delta-E= -0.000000026426 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98431969230 IErMin= 7 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-03-0.113D-02-0.127D-01-0.228D-01 0.298D-01 0.301D+00 Coeff-Com: 0.705D+00 Coeff: 0.710D-03-0.113D-02-0.127D-01-0.228D-01 0.298D-01 0.301D+00 Coeff: 0.705D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.14D-05 DE=-2.64D-08 OVMax= 2.07D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.81D-08 CP: 9.99D-01 1.20D+00 8.70D-01 9.83D-01 1.12D+00 CP: 1.08D+00 9.63D-01 E= -1478.98431969497 Delta-E= -0.000000002678 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98431969497 IErMin= 8 ErrMin= 7.02D-07 ErrMax= 7.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04 0.222D-02-0.317D-02-0.107D-01-0.219D-01 0.221D-01 Coeff-Com: 0.287D+00 0.724D+00 Coeff: 0.222D-04 0.222D-02-0.317D-02-0.107D-01-0.219D-01 0.221D-01 Coeff: 0.287D+00 0.724D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.05D-08 MaxDP=4.14D-06 DE=-2.68D-09 OVMax= 7.35D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 9.99D-01 1.20D+00 8.70D-01 9.85D-01 1.12D+00 CP: 1.09D+00 1.05D+00 1.11D+00 E= -1478.98431969558 Delta-E= -0.000000000604 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98431969558 IErMin= 9 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 3.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-04 0.111D-02 0.161D-03-0.190D-02-0.131D-01-0.261D-01 Coeff-Com: 0.362D-01 0.294D+00 0.710D+00 Coeff: -0.746D-04 0.111D-02 0.161D-03-0.190D-02-0.131D-01-0.261D-01 Coeff: 0.362D-01 0.294D+00 0.710D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.49D-06 DE=-6.04D-10 OVMax= 2.50D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.47D-09 CP: 9.99D-01 1.20D+00 8.70D-01 9.85D-01 1.12D+00 CP: 1.10D+00 1.08D+00 1.19D+00 1.06D+00 E= -1478.98431969557 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1478.98431969558 IErMin=10 ErrMin= 4.24D-08 ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 3.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-04 0.129D-03 0.373D-03 0.479D-03-0.217D-02-0.991D-02 Coeff-Com: -0.162D-01 0.210D-01 0.220D+00 0.787D+00 Coeff: -0.245D-04 0.129D-03 0.373D-03 0.479D-03-0.217D-02-0.991D-02 Coeff: -0.162D-01 0.210D-01 0.220D+00 0.787D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.04D-09 MaxDP=3.75D-07 DE= 5.00D-12 OVMax= 7.22D-07 Error on total polarization charges = 0.00875 SCF Done: E(RM062X) = -1478.98431970 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0035 KE= 1.473762604938D+03 PE=-7.414876081504D+03 EE= 2.494836691008D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.86 (included in total energy above) Leave Link 502 at Tue Feb 27 22:32:29 2018, MaxMem= 3087007744 cpu: 13317.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 22:32:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57663271D+02 Leave Link 801 at Tue Feb 27 22:32:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 22:32:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 22:32:30 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 22:32:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 22:32:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43578 LenP2D= 93692. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Tue Feb 27 22:32:53 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 22:32:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 22:37:08 2018, MaxMem= 3087007744 cpu: 3062.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.32108893D+00-9.45811502D-01 3.29195616D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004942217 0.004616783 -0.002935196 2 6 0.001972658 -0.002261165 0.000231986 3 6 0.000325270 -0.000378909 0.001167746 4 6 0.001623363 -0.000333576 0.000617618 5 6 0.000129962 0.000316836 0.000945501 6 6 0.000190481 -0.000038223 0.000218744 7 6 0.000084897 0.000020958 0.000575207 8 8 0.008253908 0.004718560 -0.003266159 9 14 -0.004718045 0.006000527 0.000349906 10 1 -0.012287249 -0.005184292 0.000547681 11 6 0.002524254 -0.002768336 0.001989370 12 6 0.000432022 -0.000470719 -0.000317613 13 6 0.000619902 -0.000607329 0.000201663 14 6 0.000013732 -0.000262432 -0.000129040 15 6 0.000246911 -0.000009984 -0.000193454 16 6 -0.000016102 0.000024361 -0.000181458 17 6 -0.000038241 -0.000025551 -0.000251231 18 6 0.000033285 -0.000039658 -0.000269477 19 1 -0.000009488 -0.000035491 0.000040073 20 1 0.000059572 -0.000009937 0.000042863 21 1 0.000006706 -0.000004375 -0.000030263 22 1 0.000012714 -0.000013809 -0.000039373 23 1 0.000018142 -0.000013129 -0.000019661 24 1 0.000148838 0.000031557 0.000020996 25 1 0.000042361 -0.000077303 0.000025646 26 6 0.000608187 -0.000304539 0.000101249 27 6 0.000367175 0.000443361 -0.000291726 28 1 -0.000022680 0.000001400 0.000044496 29 1 0.000007099 -0.000095448 0.000049403 30 1 0.000031196 0.000002021 0.000356458 31 1 0.000147585 0.000018943 -0.000158256 32 1 -0.000046541 0.000056334 0.000065422 33 1 -0.000033758 0.000032681 0.000013547 34 1 0.000279100 -0.000521387 -0.000122723 35 1 0.000361569 -0.000482261 -0.000076137 36 1 -0.000011809 0.000032784 0.000128916 37 1 0.000010103 0.000004603 0.000022829 38 1 0.000066940 -0.000096981 -0.000048850 39 8 0.000585691 -0.001010447 0.000067626 40 1 0.000149001 0.000126575 -0.000001739 41 8 0.003106700 -0.001446000 0.000857630 42 1 -0.000333193 0.000042997 -0.000350218 ------------------------------------------------------------------- Cartesian Forces: Max 0.012287249 RMS 0.001874791 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 22:37:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 300 Point Number: 6 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.000734 -0.461292 -1.035658 2 6 1.920025 -0.506623 0.759164 3 6 3.067068 -0.580920 1.544562 4 6 0.657619 -0.488020 1.355714 5 6 2.954830 -0.636445 2.924391 6 6 0.555809 -0.542200 2.737873 7 6 1.700090 -0.615470 3.519995 8 8 -0.701400 -0.390393 -1.477192 9 14 -2.025803 0.472930 -1.472482 10 1 0.648621 0.098877 -1.485792 11 6 1.946311 -2.137373 -1.755667 12 6 3.676140 -0.034554 -1.633601 13 6 -2.600438 0.986633 0.246255 14 6 -3.529145 0.236302 0.972891 15 6 -2.051812 2.111555 0.871228 16 6 -3.893186 0.588544 2.267326 17 6 -2.407732 2.471696 2.164937 18 6 -3.331312 1.708119 2.866955 19 1 -3.982644 -0.633129 0.510188 20 1 -1.333889 2.720304 0.330977 21 1 -4.619753 -0.006529 2.807471 22 1 -1.968622 3.348951 2.624610 23 1 -3.615819 1.987618 3.874015 24 1 3.552464 0.640331 -2.482407 25 1 4.266289 0.487741 -0.882923 26 6 3.126232 -2.168985 -2.735075 27 6 4.267499 -1.377444 -2.091045 28 1 1.616329 -0.655229 4.598564 29 1 4.049673 -0.598207 1.088686 30 1 -0.226518 -0.438699 0.732195 31 1 3.419478 -3.193538 -2.962592 32 1 2.838743 -1.692532 -3.675492 33 1 4.647330 -1.927103 -1.225613 34 1 2.067867 -2.874656 -0.960966 35 1 0.967953 -2.274283 -2.212449 36 1 3.846499 -0.694626 3.534950 37 1 -0.422850 -0.521900 3.199937 38 1 5.100444 -1.224245 -2.777027 39 8 -1.779372 1.878684 -2.319157 40 1 -2.565943 2.409901 -2.462643 41 8 -3.349713 -0.300120 -2.105791 42 1 -3.136574 -1.037146 -2.682589 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11148 NET REACTION COORDINATE UP TO THIS POINT = 0.66883 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. Point Number 7 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 22:37:09 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.000025 -0.460573 -1.036097 2 6 0 1.920708 -0.507414 0.759246 3 6 0 3.067169 -0.581046 1.544965 4 6 0 0.658179 -0.488133 1.355934 5 6 0 2.954872 -0.636336 2.924714 6 6 0 0.555869 -0.542214 2.737948 7 6 0 1.700118 -0.615466 3.520191 8 8 0 -0.699170 -0.389182 -1.478028 9 14 0 -2.026520 0.473834 -1.472425 10 1 0 0.597599 0.075138 -1.482531 11 6 0 1.947159 -2.138311 -1.754994 12 6 0 3.676342 -0.034761 -1.633676 13 6 0 -2.600215 0.986419 0.246324 14 6 0 -3.529140 0.236213 0.972843 15 6 0 -2.051724 2.111554 0.871160 16 6 0 -3.893191 0.588555 2.267261 17 6 0 -2.407745 2.471688 2.164850 18 6 0 -3.331299 1.708106 2.866861 19 1 0 -3.982686 -0.633280 0.510360 20 1 0 -1.333628 2.720269 0.331164 21 1 0 -4.619726 -0.006549 2.807339 22 1 0 -1.968563 3.348894 2.624445 23 1 0 -3.615740 1.987561 3.873933 24 1 0 3.553077 0.640418 -2.482260 25 1 0 4.266547 0.487380 -0.882833 26 6 0 3.126434 -2.169085 -2.735040 27 6 0 4.267644 -1.377301 -2.091149 28 1 0 1.616234 -0.655230 4.598747 29 1 0 4.049685 -0.598611 1.088874 30 1 0 -0.226414 -0.438690 0.733725 31 1 0 3.420070 -3.193453 -2.963247 32 1 0 2.838560 -1.692291 -3.675225 33 1 0 4.647192 -1.926993 -1.225574 34 1 0 2.068992 -2.876840 -0.961515 35 1 0 0.969475 -2.276303 -2.212826 36 1 0 3.846443 -0.694497 3.535485 37 1 0 -0.422807 -0.521885 3.200041 38 1 0 5.100733 -1.224699 -2.777248 39 8 0 -1.779206 1.878404 -2.319132 40 1 0 -2.565293 2.410408 -2.462646 41 8 0 -3.348884 -0.300492 -2.105571 42 1 0 -3.138039 -1.036964 -2.684054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.797705 0.000000 3 C 2.795566 1.391815 0.000000 4 C 2.742831 1.396562 2.418180 0.000000 5 C 4.078069 2.403199 1.385415 2.785288 0.000000 6 C 4.041741 2.404009 2.780530 1.386851 2.408102 7 C 4.568774 2.771850 2.402402 2.405381 1.389041 8 O 2.736066 3.447192 4.833281 3.143808 5.726888 9 Si 4.156509 4.639376 6.013574 4.016541 6.736584 10 H 1.566234 2.667499 3.961702 2.894448 5.048439 11 C 1.826038 2.996986 3.816965 3.749991 5.017078 12 C 1.829878 3.005283 3.282266 4.272308 4.654173 13 C 4.990050 4.788880 6.021848 3.744686 6.376998 14 C 5.923936 5.504493 6.671321 4.266741 6.827411 15 C 5.164314 4.759384 5.822987 3.786417 6.069101 16 C 6.836873 6.105462 7.094807 4.764949 6.987743 17 C 6.186489 5.439326 6.299057 4.337600 6.244586 18 C 6.954082 6.077347 6.923006 4.798156 6.709374 19 H 6.181763 5.909979 7.125559 4.719502 7.345667 20 H 4.806288 4.603466 5.633739 3.912965 6.031959 21 H 7.668066 6.871886 7.811017 5.494978 7.601640 22 H 6.607670 5.785889 6.478295 4.819925 6.341328 23 H 7.851024 6.824840 7.528819 5.543985 7.138543 24 H 2.390719 3.806508 4.236345 4.938197 5.587782 25 H 2.461550 3.031336 2.911056 4.357066 4.180986 26 C 2.659740 4.052772 4.565503 5.064973 5.866137 27 C 2.663761 3.793358 3.911072 5.069639 5.237488 28 H 5.651253 3.854390 3.381760 3.385503 2.143524 29 H 2.955616 2.156274 1.083359 3.403798 2.137837 30 H 2.844254 2.148373 3.395005 1.082633 3.867825 31 H 3.633052 4.829062 5.222373 5.796733 6.436096 32 H 3.030721 4.680910 5.342051 5.613966 6.684891 33 H 3.032125 3.659020 3.461781 4.964546 4.664186 34 H 2.418401 2.932095 3.542522 3.614814 4.572462 35 H 2.396581 3.587063 4.625495 4.003811 5.746791 36 H 4.935923 3.383926 2.140633 3.867564 1.082277 37 H 4.880445 3.383748 3.862992 2.137850 3.390813 38 H 3.637291 4.809766 4.819875 6.112447 6.120724 39 O 4.625968 5.371955 6.668394 5.004743 7.498888 40 H 5.578504 6.246477 7.532222 5.777012 8.293281 41 O 5.457127 6.001550 7.387209 5.298470 8.071797 42 H 5.426573 6.142284 7.523102 5.570816 8.291100 6 7 8 9 10 6 C 0.000000 7 C 1.388011 0.000000 8 O 4.401477 5.548872 0.000000 9 Si 5.042651 6.324604 1.583252 0.000000 10 H 4.265596 5.169111 1.377397 2.654253 0.000000 11 C 4.966865 5.496150 3.184215 4.763746 2.606704 12 C 5.394994 5.550227 4.392602 5.727766 3.084410 13 C 4.301834 5.637119 2.911982 1.883073 3.747718 14 C 4.517615 5.878731 3.795605 2.879873 4.804662 15 C 4.162563 5.341379 3.688057 2.859222 4.087268 16 C 4.614576 5.857013 5.018459 4.181252 5.872966 17 C 4.265566 5.314320 4.937039 4.167315 5.298955 18 C 4.493399 5.580411 5.495887 4.696304 6.084409 19 H 5.056572 6.430681 3.846395 2.997286 5.045046 20 H 4.472874 5.522738 3.652999 2.963022 3.743774 21 H 5.203703 6.389003 5.820785 5.027113 6.755008 22 H 4.639651 5.475193 5.693404 5.005364 5.845504 23 H 5.009246 5.929522 6.542077 5.779319 7.078227 24 H 6.134529 6.406256 4.488893 5.672690 3.170780 25 H 5.285759 5.214350 5.077496 6.320640 3.740423 26 C 6.261639 6.601214 4.402656 5.927239 3.605596 27 C 6.147750 6.217694 5.101131 6.589842 3.993648 28 H 2.144696 1.082544 6.508385 7.169628 6.209106 29 H 3.863855 3.381132 5.402266 6.680619 4.356945 30 H 2.153972 3.392222 2.262256 2.990013 2.419671 31 H 6.909149 7.186043 5.199803 6.733268 4.565364 32 H 6.903778 7.364076 4.363634 5.763109 3.599114 33 H 5.862256 5.738260 5.568858 7.096713 4.524794 34 H 4.628828 5.033445 3.757386 5.316132 3.339256 35 H 5.261967 6.013294 2.624029 4.133695 2.490160 36 H 3.389267 2.147834 6.774299 7.806141 6.027255 37 H 1.082473 2.148968 4.688104 5.039374 4.829508 38 H 7.179064 7.182833 6.002078 7.442131 4.862519 39 O 6.073386 7.240357 2.648750 1.658582 3.098527 40 H 6.745800 7.946319 3.505651 2.240789 4.051912 41 O 6.226171 7.565767 2.724456 1.658042 4.012980 42 H 6.579350 7.878965 2.796820 2.232942 4.078654 11 12 13 14 15 11 C 0.000000 12 C 2.725750 0.000000 13 C 5.869227 6.631167 0.000000 14 C 6.562721 7.667225 1.397692 0.000000 15 C 6.399149 6.609963 1.398997 2.389561 0.000000 16 C 7.597633 8.538364 2.431927 1.390034 2.767603 17 C 7.455364 7.597841 2.433888 2.770515 1.389273 18 C 8.001161 8.508786 2.814699 2.406847 2.404767 19 H 6.523804 7.975953 2.145779 1.084256 3.375338 20 H 6.222654 6.045709 2.148878 3.376768 1.085260 21 H 8.275462 9.410003 3.409283 2.147949 3.850946 22 H 8.038768 7.838729 3.411119 3.853826 2.147541 23 H 8.924881 9.359381 3.897836 3.389844 3.387945 24 H 3.290778 1.091401 6.740021 7.890432 6.695032 25 H 3.610330 1.088457 6.976852 8.017441 6.755367 26 C 1.533665 2.463887 7.186115 7.989401 7.625082 27 C 2.465113 1.536663 7.630101 8.531196 7.802679 28 H 6.532922 6.593339 6.278300 6.357415 5.916411 29 H 3.857315 2.805279 6.887916 7.625548 6.679790 30 H 3.715758 4.582494 2.811304 3.379448 3.139170 31 H 2.177766 3.436679 8.001032 8.691774 8.531489 32 H 2.163519 2.759929 7.220409 8.116112 7.684643 33 H 2.759550 2.165557 7.948544 8.738701 8.098248 34 H 1.090815 3.333584 6.179412 6.691182 6.724810 35 H 1.088356 3.561889 5.425445 6.057950 6.155640 36 H 5.803537 5.213866 7.429903 7.863369 7.054142 37 H 5.725552 6.356503 3.967435 3.896720 3.874541 38 H 3.438709 2.180046 8.563623 9.522193 8.694775 39 O 5.507999 5.821774 2.837473 4.073839 3.210387 40 H 6.446227 6.754558 3.060634 4.178363 3.386344 41 O 5.616811 7.046070 2.783533 3.130045 4.044937 42 H 5.285391 6.967316 3.601450 3.891893 4.871631 16 17 18 19 20 16 C 0.000000 17 C 2.400672 0.000000 18 C 1.388754 1.388823 0.000000 19 H 2.141866 3.854685 3.385186 0.000000 20 H 3.852796 2.139607 3.383034 4.277372 0.000000 21 H 1.083368 3.383387 2.145606 2.464695 4.936133 22 H 3.383969 1.083328 2.146625 4.937991 2.461188 23 H 2.148393 2.148162 1.083142 4.279845 4.277395 24 H 8.832187 7.776925 8.783375 8.207667 6.010077 25 H 8.747265 7.600790 8.560236 8.440777 6.149922 26 C 9.050013 8.727704 9.387024 7.964353 7.293802 27 C 9.458306 8.802787 9.583607 8.682705 7.350642 28 H 6.110367 5.647466 5.750032 6.932770 6.189341 29 H 8.117095 7.230689 7.934804 8.053253 6.369392 30 H 4.105145 3.908531 4.335817 3.767936 3.371498 31 H 9.754260 9.610131 10.178233 8.568620 8.271814 32 H 9.264549 8.886445 9.613987 8.072796 7.275232 33 H 9.563786 8.978613 9.675654 8.897300 7.732444 34 H 7.614563 7.643433 8.052411 6.619878 6.676561 35 H 7.205838 7.287871 7.757279 5.885505 6.061510 36 H 7.947109 7.142704 7.598653 8.393473 6.982938 37 H 3.761213 3.738058 3.680108 4.463131 4.423982 38 H 10.470226 9.719303 10.562030 9.678154 8.162476 39 O 5.212259 4.566523 5.415950 4.378345 2.816264 40 H 5.239703 4.630583 5.429884 4.484619 3.068940 41 O 4.495368 5.177569 5.362821 2.712112 4.373092 42 H 5.265746 6.029580 6.195596 3.328765 5.144340 21 22 23 24 25 21 H 0.000000 22 H 4.280316 0.000000 23 H 2.474284 2.475407 0.000000 24 H 9.756696 7.993922 9.675119 0.000000 25 H 9.634686 7.704924 9.327798 1.758018 0.000000 26 C 9.767166 9.226655 10.315675 2.852933 3.433269 27 C 10.240092 9.135865 10.442809 2.175951 2.221951 28 H 6.520515 5.725526 5.906205 7.454577 6.194953 29 H 8.857897 7.359354 8.555910 3.812455 2.261423 30 H 4.877275 4.577739 5.218729 5.078541 4.863904 31 H 10.396843 10.151944 11.094709 3.866213 4.311981 32 H 10.024539 9.391902 10.591935 2.715738 3.819368 33 H 10.287286 9.296550 10.469229 3.060710 2.468108 34 H 8.196449 8.241403 8.908430 4.109291 4.019131 35 H 7.848121 7.979605 8.732317 3.905746 4.503056 36 H 8.525225 7.140959 7.936760 6.171005 4.592913 37 H 4.246636 4.207566 4.116586 7.031866 6.299089 38 H 11.276472 10.003549 11.425136 2.441500 2.686241 39 O 6.156485 5.161119 6.460559 5.476537 6.367812 40 H 6.151026 5.207239 6.436962 6.369278 7.271031 41 O 5.083122 6.131587 6.407876 6.975978 7.753104 42 H 5.780359 6.984524 7.237620 6.901113 7.771481 26 27 28 29 30 26 C 0.000000 27 C 1.530972 0.000000 28 H 7.639169 7.232294 0.000000 29 H 4.235694 3.281221 4.271311 0.000000 30 H 5.125250 5.390497 4.287264 4.293802 0.000000 31 H 1.089784 2.185713 8.178029 4.852763 5.878194 32 H 1.092772 2.156571 8.427823 5.035833 5.514021 33 H 2.156339 1.093361 6.687810 2.734645 5.459481 34 H 2.182772 2.891152 6.004753 3.649325 3.753305 35 H 2.221863 3.420662 7.031621 4.817009 3.672756 36 H 6.481690 5.683541 2.471012 2.456909 4.950096 37 H 7.108837 7.122412 2.476256 4.946322 2.475522 38 H 2.188950 1.089980 8.177489 4.055070 6.428315 39 O 6.373418 6.871389 8.112050 7.192085 4.135217 40 H 7.310384 7.821367 8.760513 8.088599 4.878986 41 O 6.768872 7.692284 8.350217 8.064254 4.222621 42 H 6.366155 7.437171 8.705632 8.129608 4.529537 31 32 33 34 35 31 H 0.000000 32 H 1.760271 0.000000 33 H 2.475733 3.054018 0.000000 34 H 2.435690 3.059348 2.760263 0.000000 35 H 2.722079 2.444005 3.823909 1.770695 0.000000 36 H 6.975678 7.348861 4.982763 5.305182 6.619828 37 H 7.738934 7.699068 6.874975 5.391977 5.857948 38 H 2.595229 2.478393 1.762558 3.901014 4.300202 39 O 7.291851 5.992713 7.548212 6.266107 4.982784 40 H 8.214526 6.892323 8.506664 7.189226 5.875564 41 O 7.411045 6.533405 8.207139 6.107358 4.750112 42 H 6.909211 6.093571 7.970517 5.784934 4.316212 36 37 38 39 40 36 H 0.000000 37 H 4.285885 0.000000 38 H 6.457937 8.168930 0.000000 39 O 8.517292 6.169480 7.561262 0.000000 40 H 9.312806 6.727156 8.490049 0.959978 0.000000 41 O 9.151474 6.063041 8.526508 2.693898 2.844379 42 H 9.358575 6.500798 8.241438 3.237123 3.501633 41 42 41 O 0.000000 42 H 0.959942 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3521553 0.1850082 0.1356300 Leave Link 202 at Tue Feb 27 22:37:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.3100768016 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030174894 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.3070593123 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3659 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 407.922 Ang**2 GePol: Cavity volume = 510.327 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157236445 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2913356678 Hartrees. Leave Link 301 at Tue Feb 27 22:37:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43577 LenP2D= 93693. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.26D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 22:37:12 2018, MaxMem= 3087007744 cpu: 32.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 22:37:13 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000257 -0.000159 0.000020 Rot= 1.000000 0.000014 -0.000011 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.44749954939 Leave Link 401 at Tue Feb 27 22:37:21 2018, MaxMem= 3087007744 cpu: 94.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 7.78D-15 for 3602 1926. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 1948. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-12 for 1555 1464. E= -1478.98521626362 DIIS: error= 4.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98521626362 IErMin= 1 ErrMin= 4.73D-04 ErrMax= 4.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-04 BMatP= 5.85D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=7.13D-05 MaxDP=5.48D-03 OVMax= 1.20D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.11D-05 CP: 9.99D-01 E= -1478.98609028366 Delta-E= -0.000874020040 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98609028366 IErMin= 2 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-05 BMatP= 5.85D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: 0.463D-01 0.954D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.462D-01 0.954D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=1.88D-03 DE=-8.74D-04 OVMax= 4.63D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 9.99D-01 1.07D+00 E= -1478.98611686594 Delta-E= -0.000026582287 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98611686594 IErMin= 3 ErrMin= 1.98D-04 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-05 BMatP= 6.50D-05 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 Coeff-Com: -0.842D-01 0.574D+00 0.510D+00 Coeff-En: 0.000D+00 0.349D+00 0.651D+00 Coeff: -0.350D-01 0.442D+00 0.593D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=2.08D-03 DE=-2.66D-05 OVMax= 2.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 9.99D-01 1.21D+00 5.72D-01 E= -1478.98616821501 Delta-E= -0.000051349064 Rises=F Damp=F DIIS: error= 8.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98616821501 IErMin= 4 ErrMin= 8.13D-05 ErrMax= 8.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 6.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01-0.461D-01 0.288D+00 0.775D+00 Coeff: -0.174D-01-0.461D-01 0.288D+00 0.775D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=4.98D-04 DE=-5.13D-05 OVMax= 1.13D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 9.99D-01 1.21D+00 8.11D-01 9.33D-01 E= -1478.98617932700 Delta-E= -0.000011111998 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98617932700 IErMin= 5 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.715D-01 0.492D-01 0.280D+00 0.741D+00 Coeff: 0.120D-02-0.715D-01 0.492D-01 0.280D+00 0.741D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.07D-04 DE=-1.11D-05 OVMax= 1.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.18D-07 CP: 9.99D-01 1.22D+00 8.28D-01 1.02D+00 9.98D-01 E= -1478.98617969344 Delta-E= -0.000000366432 Rises=F Damp=F DIIS: error= 3.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98617969344 IErMin= 6 ErrMin= 3.74D-06 ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.197D-01-0.202D-01 0.402D-02 0.256D+00 0.778D+00 Coeff: 0.247D-02-0.197D-01-0.202D-01 0.402D-02 0.256D+00 0.778D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=4.53D-05 DE=-3.66D-07 OVMax= 8.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.68D-07 CP: 9.99D-01 1.22D+00 8.31D-01 1.04D+00 1.07D+00 CP: 1.00D+00 E= -1478.98617973255 Delta-E= -0.000000039112 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98617973255 IErMin= 7 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.849D-03-0.162D-02-0.125D-01-0.222D-01 0.377D-01 0.308D+00 Coeff-Com: 0.690D+00 Coeff: 0.849D-03-0.162D-02-0.125D-01-0.222D-01 0.377D-01 0.308D+00 Coeff: 0.690D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.22D-05 DE=-3.91D-08 OVMax= 2.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 9.99D-01 1.22D+00 8.32D-01 1.05D+00 1.09D+00 CP: 1.06D+00 9.66D-01 E= -1478.98617973693 Delta-E= -0.000000004380 Rises=F Damp=F DIIS: error= 8.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98617973693 IErMin= 8 ErrMin= 8.80D-07 ErrMax= 8.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 3.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-05 0.224D-02-0.264D-02-0.104D-01-0.195D-01 0.236D-01 Coeff-Com: 0.275D+00 0.732D+00 Coeff: 0.573D-05 0.224D-02-0.264D-02-0.104D-01-0.195D-01 0.236D-01 Coeff: 0.275D+00 0.732D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=4.19D-06 DE=-4.38D-09 OVMax= 8.62D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 9.99D-01 1.22D+00 8.31D-01 1.05D+00 1.09D+00 CP: 1.07D+00 1.05D+00 1.11D+00 E= -1478.98617973735 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98617973735 IErMin= 9 ErrMin= 2.64D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-11 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.980D-04 0.115D-02 0.383D-03-0.177D-02-0.130D-01-0.266D-01 Coeff-Com: 0.302D-01 0.293D+00 0.717D+00 Coeff: -0.980D-04 0.115D-02 0.383D-03-0.177D-02-0.130D-01-0.266D-01 Coeff: 0.302D-01 0.293D+00 0.717D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.56D-06 DE=-4.26D-10 OVMax= 2.89D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 9.99D-01 1.22D+00 8.31D-01 1.05D+00 1.09D+00 CP: 1.08D+00 1.08D+00 1.19D+00 1.06D+00 E= -1478.98617973752 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 6.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1478.98617973752 IErMin=10 ErrMin= 6.73D-08 ErrMax= 6.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 4.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-04 0.135D-03 0.400D-03 0.514D-03-0.244D-02-0.106D-01 Coeff-Com: -0.176D-01 0.192D-01 0.224D+00 0.786D+00 Coeff: -0.296D-04 0.135D-03 0.400D-03 0.514D-03-0.244D-02-0.106D-01 Coeff: -0.176D-01 0.192D-01 0.224D+00 0.786D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.01D-09 MaxDP=4.38D-07 DE=-1.64D-10 OVMax= 8.92D-07 Error on total polarization charges = 0.00879 SCF Done: E(RM062X) = -1478.98617974 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0035 KE= 1.473770360511D+03 PE=-7.414844231840D+03 EE= 2.494796355923D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.87 (included in total energy above) Leave Link 502 at Tue Feb 27 22:55:58 2018, MaxMem= 3087007744 cpu: 13338.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 22:55:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60546109D+02 Leave Link 801 at Tue Feb 27 22:55:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 22:55:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 22:56:00 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 22:56:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 22:56:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43577 LenP2D= 93693. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Tue Feb 27 22:56:22 2018, MaxMem= 3087007744 cpu: 264.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 22:56:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 23:00:37 2018, MaxMem= 3087007744 cpu: 3056.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.07095220D+00-8.98245234D-01 3.05561936D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005185517 0.006722221 -0.003846111 2 6 0.002481163 -0.002956104 0.000296676 3 6 0.000311261 -0.000434813 0.001474280 4 6 0.002045751 -0.000408745 0.000838442 5 6 0.000137245 0.000413515 0.001152313 6 6 0.000182379 -0.000049943 0.000271760 7 6 0.000102890 0.000015998 0.000707839 8 8 0.011910730 0.005690059 -0.003961023 9 14 -0.006556500 0.008021464 0.000566936 10 1 -0.017937110 -0.006672893 0.000362916 11 6 0.002923815 -0.003337758 0.002396359 12 6 0.000954838 -0.001070072 -0.000053149 13 6 0.000859337 -0.000835176 0.000244575 14 6 0.000006671 -0.000345238 -0.000178924 15 6 0.000324249 0.000008286 -0.000264930 16 6 -0.000022645 0.000037483 -0.000237953 17 6 -0.000061094 -0.000037107 -0.000323762 18 6 0.000045089 -0.000057568 -0.000347228 19 1 -0.000014820 -0.000048597 0.000059200 20 1 0.000081315 -0.000010519 0.000063078 21 1 0.000010040 -0.000007084 -0.000042616 22 1 0.000018183 -0.000020033 -0.000054144 23 1 0.000025392 -0.000019204 -0.000024946 24 1 0.000158733 0.000008689 0.000069590 25 1 0.000144698 -0.000123948 0.000013670 26 6 0.000695148 -0.000335620 0.000130423 27 6 0.000619719 0.000524804 -0.000407379 28 1 -0.000029599 -0.000001246 0.000054021 29 1 -0.000007464 -0.000125119 0.000044469 30 1 0.000027351 0.000001305 0.000498184 31 1 0.000163320 0.000018143 -0.000193981 32 1 -0.000053463 0.000074227 0.000076578 33 1 -0.000040295 0.000017454 0.000009006 34 1 0.000316503 -0.000657053 -0.000172237 35 1 0.000463090 -0.000641947 -0.000153899 36 1 -0.000016961 0.000037239 0.000161938 37 1 0.000011151 0.000002884 0.000039812 38 1 0.000098049 -0.000178992 -0.000084598 39 8 0.000872918 -0.001565780 0.000179890 40 1 0.000194214 0.000146444 -0.000000324 41 8 0.004228433 -0.001833691 0.001096547 42 1 -0.000488208 0.000034034 -0.000461298 ------------------------------------------------------------------- Cartesian Forces: Max 0.017937110 RMS 0.002573478 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 23:00:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 300 Point Number: 7 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.000025 -0.460573 -1.036097 2 6 1.920708 -0.507414 0.759246 3 6 3.067169 -0.581046 1.544965 4 6 0.658179 -0.488133 1.355934 5 6 2.954872 -0.636336 2.924714 6 6 0.555869 -0.542214 2.737948 7 6 1.700118 -0.615466 3.520191 8 8 -0.699170 -0.389182 -1.478028 9 14 -2.026520 0.473834 -1.472425 10 1 0.597599 0.075138 -1.482531 11 6 1.947159 -2.138311 -1.754994 12 6 3.676342 -0.034761 -1.633676 13 6 -2.600215 0.986419 0.246324 14 6 -3.529140 0.236213 0.972843 15 6 -2.051724 2.111554 0.871160 16 6 -3.893191 0.588555 2.267261 17 6 -2.407745 2.471688 2.164850 18 6 -3.331299 1.708106 2.866861 19 1 -3.982686 -0.633280 0.510360 20 1 -1.333628 2.720269 0.331164 21 1 -4.619726 -0.006549 2.807339 22 1 -1.968563 3.348894 2.624445 23 1 -3.615740 1.987561 3.873933 24 1 3.553077 0.640418 -2.482260 25 1 4.266547 0.487380 -0.882833 26 6 3.126434 -2.169085 -2.735040 27 6 4.267644 -1.377301 -2.091149 28 1 1.616234 -0.655230 4.598747 29 1 4.049685 -0.598611 1.088874 30 1 -0.226414 -0.438690 0.733725 31 1 3.420070 -3.193453 -2.963247 32 1 2.838560 -1.692291 -3.675225 33 1 4.647192 -1.926993 -1.225574 34 1 2.068992 -2.876840 -0.961515 35 1 0.969475 -2.276303 -2.212826 36 1 3.846443 -0.694497 3.535485 37 1 -0.422807 -0.521885 3.200041 38 1 5.100733 -1.224699 -2.777248 39 8 -1.779206 1.878404 -2.319132 40 1 -2.565293 2.410408 -2.462646 41 8 -3.348884 -0.300492 -2.105571 42 1 -3.138039 -1.036964 -2.684054 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 0.78032 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. Point Number 8 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 23:00:38 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.999531 -0.459877 -1.036484 2 6 0 1.921306 -0.508135 0.759319 3 6 0 3.067234 -0.581147 1.545319 4 6 0 0.658671 -0.488230 1.356140 5 6 0 2.954902 -0.636237 2.924987 6 6 0 0.555907 -0.542227 2.738013 7 6 0 1.700142 -0.615464 3.520359 8 8 0 -0.696927 -0.388166 -1.478734 9 14 0 -2.027217 0.474679 -1.472362 10 1 0 0.544795 0.054458 -1.481017 11 6 0 1.947840 -2.139099 -1.754429 12 6 0 3.676616 -0.035060 -1.633657 13 6 0 -2.600001 0.986214 0.246381 14 6 0 -3.529138 0.236130 0.972797 15 6 0 -2.051644 2.111559 0.871094 16 6 0 -3.893196 0.588566 2.267202 17 6 0 -2.407759 2.471679 2.164771 18 6 0 -3.331287 1.708092 2.866776 19 1 0 -3.982732 -0.633424 0.510538 20 1 0 -1.333383 2.720244 0.331356 21 1 0 -4.619696 -0.006571 2.807211 22 1 0 -1.968506 3.348835 2.624285 23 1 0 -3.615664 1.987503 3.873860 24 1 0 3.553514 0.640404 -2.482005 25 1 0 4.267049 0.486992 -0.882815 26 6 0 3.126595 -2.169160 -2.735009 27 6 0 4.267809 -1.377180 -2.091250 28 1 0 1.616147 -0.655238 4.598902 29 1 0 4.049648 -0.598979 1.088987 30 1 0 -0.226348 -0.438686 0.735218 31 1 0 3.420524 -3.193399 -2.963803 32 1 0 2.838413 -1.692073 -3.675008 33 1 0 4.647076 -1.926963 -1.225560 34 1 0 2.069875 -2.878755 -0.962040 35 1 0 0.970836 -2.278182 -2.213323 36 1 0 3.846390 -0.694395 3.535953 37 1 0 -0.422774 -0.521881 3.200166 38 1 0 5.101029 -1.225269 -2.777513 39 8 0 -1.779037 1.878105 -2.319093 40 1 0 -2.564708 2.410814 -2.462644 41 8 0 -3.348100 -0.300821 -2.105375 42 1 0 -3.139525 -1.036866 -2.685399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.798153 0.000000 3 C 2.796498 1.391502 0.000000 4 C 2.742874 1.396724 2.417767 0.000000 5 C 4.078859 2.403092 1.385329 2.784936 0.000000 6 C 4.041987 2.404310 2.780431 1.386740 2.408106 7 C 4.569317 2.771962 2.402270 2.405139 1.389000 8 O 2.733426 3.446508 4.832292 3.143910 5.726269 9 Si 4.156692 4.640814 6.014532 4.017662 6.737383 10 H 1.605742 2.688939 3.990664 2.890837 5.069373 11 C 1.826993 2.996611 3.816883 3.750062 5.016942 12 C 1.830218 3.005204 3.282598 4.272264 4.654409 13 C 4.989250 4.789404 6.021744 3.744928 6.376851 14 C 5.923497 5.505165 6.671420 4.267247 6.827507 15 C 5.163638 4.760212 5.823071 3.786816 6.069132 16 C 6.836505 6.106135 7.094852 4.765397 6.987794 17 C 6.185973 5.440164 6.299128 4.337965 6.244614 18 C 6.953643 6.078056 6.923000 4.798501 6.709355 19 H 6.181494 5.910605 7.125695 4.720037 7.345771 20 H 4.805462 4.604191 5.633677 3.913153 6.031772 21 H 7.667701 6.872418 7.810979 5.495339 7.601637 22 H 6.607029 5.786618 6.478241 4.820095 6.341228 23 H 7.850577 6.825438 7.528691 5.544196 7.138397 24 H 2.390609 3.806498 4.236508 4.938146 5.587819 25 H 2.462074 3.031401 2.911411 4.357105 4.181235 26 C 2.660246 4.052413 4.565798 5.064946 5.866420 27 C 2.664406 3.793028 3.911481 5.069577 5.237878 28 H 5.651790 3.854499 3.381644 3.385286 2.143506 29 H 2.956341 2.155638 1.083372 3.403287 2.137932 30 H 2.844981 2.148912 3.394738 1.082247 3.867101 31 H 3.633996 4.829072 5.223108 5.797213 6.436904 32 H 3.030485 4.680390 5.342128 5.613641 6.684931 33 H 3.032752 3.658229 3.461920 4.964122 4.664383 34 H 2.421046 2.933426 3.544090 3.616637 4.573963 35 H 2.397791 3.587905 4.626252 4.005302 5.747586 36 H 4.936908 3.383835 2.140685 3.867252 1.082318 37 H 4.880636 3.384173 3.862924 2.138010 3.390796 38 H 3.638172 4.809792 4.820590 6.112680 6.121383 39 O 4.624805 5.372457 6.668429 5.004927 7.498831 40 H 5.577372 6.247049 7.532222 5.777347 8.293201 41 O 5.455730 6.001340 7.386654 5.298247 8.071238 42 H 5.427867 6.144725 7.525325 5.573269 8.293310 6 7 8 9 10 6 C 0.000000 7 C 1.388057 0.000000 8 O 4.401623 5.548742 0.000000 9 Si 5.043202 6.325257 1.585627 0.000000 10 H 4.261029 5.176619 1.318255 2.606129 0.000000 11 C 4.966841 5.496017 3.183797 4.765760 2.618202 12 C 5.395140 5.550423 4.390509 5.728836 3.136816 13 C 4.301641 5.636979 2.913183 1.882506 3.706995 14 C 4.517679 5.878831 3.797522 2.879493 4.759322 15 C 4.162606 5.341457 3.688574 2.858629 4.062707 16 C 4.614636 5.857091 5.020177 4.180811 5.833539 17 C 4.265624 5.314407 4.937691 4.166720 5.277528 18 C 4.493417 5.580445 5.497055 4.695745 6.054900 19 H 5.056601 6.430739 3.848879 2.997303 4.993794 20 H 4.472709 5.522587 3.652905 2.962662 3.730772 21 H 5.203708 6.389028 5.822633 5.026658 6.713016 22 H 4.639608 5.475180 5.693581 5.004671 5.832933 23 H 5.009160 5.929434 6.543172 5.778745 7.051297 24 H 6.134562 6.406291 4.486731 5.673747 3.224546 25 H 5.286044 5.214629 5.075636 6.321827 3.794747 26 C 6.261734 6.601391 4.401078 5.928401 3.630794 27 C 6.147938 6.217981 5.099208 6.590884 4.035195 28 H 2.144712 1.082540 6.508403 7.170151 6.214248 29 H 3.863772 3.381127 5.400704 6.681432 4.394984 30 H 2.152634 3.391110 2.263975 2.991784 2.397822 31 H 6.909808 7.186781 5.198861 6.734766 4.584435 32 H 6.903536 7.363970 4.361469 5.763750 3.622796 33 H 5.862173 5.738310 5.566899 7.097534 4.562893 34 H 4.630535 5.034986 3.758350 5.319033 3.346482 35 H 5.263216 6.014286 2.625493 4.137099 2.481732 36 H 3.389268 2.147755 6.773669 7.806997 6.052379 37 H 1.082504 2.148966 4.688832 5.039830 4.814751 38 H 7.179534 7.183389 6.000322 7.443462 4.906920 39 O 6.073244 7.240288 2.648235 1.657754 3.070547 40 H 6.745778 7.946297 3.505849 2.240128 4.023061 41 O 6.225589 7.565225 2.725624 1.657358 3.958621 42 H 6.581359 7.881078 2.800560 2.234604 4.026877 11 12 13 14 15 11 C 0.000000 12 C 2.725845 0.000000 13 C 5.869725 6.631249 0.000000 14 C 6.563289 7.667467 1.397713 0.000000 15 C 6.399792 6.610198 1.399058 2.389679 0.000000 16 C 7.598116 8.538598 2.431911 1.390047 2.767659 17 C 7.455913 7.598120 2.433882 2.770554 1.389282 18 C 8.001599 8.509006 2.814668 2.406859 2.404791 19 H 6.524479 7.976292 2.145915 1.084230 3.375505 20 H 6.223354 6.045913 2.149047 3.376923 1.085225 21 H 8.275793 9.410149 3.409199 2.147857 3.850962 22 H 8.039174 7.838892 3.411039 3.853818 2.147427 23 H 8.925192 9.359533 3.897788 3.389832 3.387943 24 H 3.291382 1.091376 6.740135 7.890694 6.695175 25 H 3.610373 1.088537 6.977154 8.017903 6.755834 26 C 1.533592 2.463713 7.186026 7.989495 7.625136 27 C 2.465000 1.536290 7.630004 8.531327 7.802709 28 H 6.532739 6.593554 6.278113 6.357447 5.916453 29 H 3.856758 2.805342 6.887717 7.625543 6.679839 30 H 3.717101 4.583406 2.811321 3.379385 3.139095 31 H 2.177828 3.436565 8.001323 8.692312 8.531919 32 H 2.163695 2.759600 7.219893 8.115773 7.684225 33 H 2.758728 2.165094 7.948165 8.738549 8.098053 34 H 1.090809 3.334560 6.181100 6.692910 6.726851 35 H 1.088331 3.562142 5.427459 6.059942 6.157828 36 H 5.803431 5.214251 7.429783 7.863463 7.054194 37 H 5.725663 6.356716 3.967305 3.896826 3.874635 38 H 3.438661 2.180357 8.563904 9.522620 8.695256 39 O 5.508755 5.821871 2.837447 4.073754 3.210313 40 H 6.447198 6.754528 3.060972 4.178712 3.386236 41 O 5.616886 7.045550 2.783320 3.129894 4.044718 42 H 5.287996 6.969187 3.602676 3.892906 4.872854 16 17 18 19 20 16 C 0.000000 17 C 2.400651 0.000000 18 C 1.388729 1.388805 0.000000 19 H 2.141761 3.854697 3.385104 0.000000 20 H 3.852816 2.139505 3.382962 4.277645 0.000000 21 H 1.083328 3.383358 2.145603 2.464421 4.936115 22 H 3.383936 1.083282 2.146628 4.937957 2.460901 23 H 2.148348 2.148126 1.083125 4.279712 4.277272 24 H 8.832391 7.777074 8.783502 8.208103 6.010199 25 H 8.747714 7.601304 8.560679 8.441306 6.150322 26 C 9.050117 8.727789 9.387082 7.964584 7.293851 27 C 9.458449 8.802877 9.583694 8.682967 7.350595 28 H 6.110379 5.647515 5.750017 6.932723 6.189148 29 H 8.117094 7.230793 7.934816 8.053255 6.369322 30 H 4.104630 3.907992 4.335071 3.768133 3.371568 31 H 9.754853 9.610633 10.178763 8.569290 8.272174 32 H 9.264217 8.886066 9.613597 8.072642 7.274845 33 H 9.563656 8.978480 9.675491 8.897240 7.732167 34 H 7.616332 7.645476 8.054287 6.621484 6.678609 35 H 7.207784 7.289979 7.759256 5.887486 6.063751 36 H 7.947131 7.142727 7.598604 8.393569 6.982782 37 H 3.761295 3.738129 3.680133 4.463165 4.423873 38 H 10.470683 9.719850 10.562507 9.678651 8.162952 39 O 5.212166 4.566471 5.415867 4.378454 2.816502 40 H 5.239934 4.630476 5.429933 4.485308 3.068932 41 O 4.495283 5.177368 5.362677 2.712266 4.373051 42 H 5.266716 6.030714 6.196629 3.329831 5.145758 21 22 23 24 25 21 H 0.000000 22 H 4.280305 0.000000 23 H 2.474298 2.475438 0.000000 24 H 9.756830 7.993904 9.675165 0.000000 25 H 9.635046 7.705326 9.328164 1.757862 0.000000 26 C 9.767190 9.226611 10.315670 2.853055 3.433133 27 C 10.240177 9.135815 10.442834 2.175673 2.221588 28 H 6.520480 5.725509 5.906065 7.454618 6.195256 29 H 8.857808 7.359386 8.555841 3.812375 2.261547 30 H 4.876615 4.577009 5.217751 5.079598 4.864723 31 H 10.397384 10.152300 11.095194 3.866246 4.311890 32 H 10.024143 9.391396 10.591496 2.715709 3.819119 33 H 10.287089 9.296305 10.469002 3.060377 2.467604 34 H 8.197990 8.243369 8.910204 4.110470 4.020212 35 H 7.849842 7.981573 8.734178 3.906477 4.503494 36 H 8.525184 7.140859 7.936561 6.171166 4.593271 37 H 4.246659 4.207537 4.116481 7.031987 6.299444 38 H 11.276828 10.004008 11.425559 2.441897 2.686492 39 O 6.156324 5.161001 6.460482 5.476728 6.368143 40 H 6.151267 5.206936 6.437001 6.369251 7.271166 41 O 5.083015 6.131309 6.407751 6.975674 7.752792 42 H 5.781104 6.985585 7.238604 6.902998 7.773596 26 27 28 29 30 26 C 0.000000 27 C 1.531022 0.000000 28 H 7.639350 7.232611 0.000000 29 H 4.235615 3.281325 4.271370 0.000000 30 H 5.126328 5.391395 4.285994 4.293599 0.000000 31 H 1.089865 2.185839 8.178787 4.853032 5.879700 32 H 1.092822 2.156529 8.427725 5.035632 5.514873 33 H 2.156144 1.093401 6.687913 2.734518 5.459843 34 H 2.182568 2.891498 6.006161 3.650149 3.755963 35 H 2.220662 3.420049 7.032552 4.817059 3.675716 36 H 6.482129 5.684119 2.470906 2.457247 4.949414 37 H 7.108997 7.122653 2.476176 4.946269 2.474161 38 H 2.188864 1.090086 8.178071 4.055547 6.429536 39 O 6.373270 6.871182 8.111952 7.191976 4.136082 40 H 7.310354 7.821133 8.760460 8.088426 4.879949 41 O 6.768220 7.691607 8.349652 8.063468 4.222950 42 H 6.367795 7.438913 8.707646 8.131540 4.532663 31 32 33 34 35 31 H 0.000000 32 H 1.760297 0.000000 33 H 2.475840 3.053888 0.000000 34 H 2.435223 3.059258 2.759949 0.000000 35 H 2.720627 2.442926 3.822797 1.770391 0.000000 36 H 6.976619 7.349105 4.983205 5.306541 6.620527 37 H 7.739668 7.698876 6.874931 5.393710 5.859403 38 H 2.594675 2.478474 1.762670 3.901007 4.299468 39 O 7.291861 5.992121 7.547800 6.267650 4.984748 40 H 8.214704 6.891823 8.506263 7.191016 5.877833 41 O 7.410680 6.532401 8.206172 6.107979 4.751297 42 H 6.911034 6.094618 7.972112 5.787951 4.319583 36 37 38 39 40 36 H 0.000000 37 H 4.285822 0.000000 38 H 6.458777 8.169442 0.000000 39 O 8.517320 6.169408 7.561507 0.000000 40 H 9.312769 6.727257 8.490216 0.960034 0.000000 41 O 9.150965 6.062604 8.526086 2.693575 2.845050 42 H 9.360850 6.502755 8.243222 3.237616 3.502361 41 42 41 O 0.000000 42 H 0.960048 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3521409 0.1850100 0.1356270 Leave Link 202 at Tue Feb 27 23:00:38 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.3154947315 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030109332 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.3124837982 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3658 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 219 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 407.921 Ang**2 GePol: Cavity volume = 510.321 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157272117 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2967565865 Hartrees. Leave Link 301 at Tue Feb 27 23:00:39 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43576 LenP2D= 93695. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.26D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 23:00:42 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 23:00:42 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000272 -0.000143 0.000010 Rot= 1.000000 0.000013 -0.000012 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.44548829178 Leave Link 401 at Tue Feb 27 23:00:50 2018, MaxMem= 3087007744 cpu: 94.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 6.34D-15 for 1190 294. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 4.52D-12 for 1491 1462. E= -1478.98762967292 DIIS: error= 5.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98762967292 IErMin= 1 ErrMin= 5.11D-04 ErrMax= 5.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-04 BMatP= 6.85D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.705 Goal= None Shift= 0.000 RMSDP=7.55D-05 MaxDP=5.69D-03 OVMax= 1.66D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.52D-05 CP: 9.99D-01 E= -1478.98864868268 Delta-E= -0.001019009761 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98864868268 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-05 BMatP= 6.85D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.760D-01 0.924D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.759D-01 0.924D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=2.18D-03 DE=-1.02D-03 OVMax= 6.59D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 9.99D-01 1.06D+00 E= -1478.98868482232 Delta-E= -0.000036139640 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98868482232 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 9.02D-05 IDIUse=3 WtCom= 3.98D-01 WtEn= 6.02D-01 Coeff-Com: -0.865D-01 0.561D+00 0.526D+00 Coeff-En: 0.000D+00 0.351D+00 0.649D+00 Coeff: -0.344D-01 0.434D+00 0.600D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=2.20D-03 DE=-3.61D-05 OVMax= 2.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 9.99D-01 1.23D+00 5.56D-01 E= -1478.98875342468 Delta-E= -0.000068602355 Rises=F Damp=F DIIS: error= 8.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98875342468 IErMin= 4 ErrMin= 8.78D-05 ErrMax= 8.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 9.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01-0.644D-01 0.271D+00 0.810D+00 Coeff: -0.165D-01-0.644D-01 0.271D+00 0.810D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.35D-06 MaxDP=5.84D-04 DE=-6.86D-05 OVMax= 1.80D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.66D-06 CP: 9.99D-01 1.23D+00 7.95D-01 9.80D-01 E= -1478.98876697196 Delta-E= -0.000013547288 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98876697196 IErMin= 5 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-07 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.830D-01 0.369D-01 0.297D+00 0.747D+00 Coeff: 0.264D-02-0.830D-01 0.369D-01 0.297D+00 0.747D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.25D-04 DE=-1.35D-05 OVMax= 2.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 9.99D-01 1.24D+00 8.11D-01 1.07D+00 9.91D-01 E= -1478.98876747706 Delta-E= -0.000000505097 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98876747706 IErMin= 6 ErrMin= 4.59D-06 ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-08 BMatP= 4.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.229D-01-0.214D-01 0.125D-01 0.271D+00 0.757D+00 Coeff: 0.295D-02-0.229D-01-0.214D-01 0.125D-01 0.271D+00 0.757D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.26D-07 MaxDP=4.81D-05 DE=-5.05D-07 OVMax= 1.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.03D-07 CP: 9.99D-01 1.25D+00 8.14D-01 1.10D+00 1.06D+00 CP: 9.62D-01 E= -1478.98876753039 Delta-E= -0.000000053328 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98876753039 IErMin= 7 ErrMin= 2.57D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 4.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-03-0.245D-02-0.117D-01-0.179D-01 0.476D-01 0.300D+00 Coeff-Com: 0.683D+00 Coeff: 0.931D-03-0.245D-02-0.117D-01-0.179D-01 0.476D-01 0.300D+00 Coeff: 0.683D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.20D-05 DE=-5.33D-08 OVMax= 3.31D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 9.99D-01 1.25D+00 8.14D-01 1.10D+00 1.08D+00 CP: 1.02D+00 9.83D-01 E= -1478.98876753591 Delta-E= -0.000000005527 Rises=F Damp=F DIIS: error= 9.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98876753591 IErMin= 8 ErrMin= 9.86D-07 ErrMax= 9.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 4.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-04 0.247D-02-0.188D-02-0.968D-02-0.199D-01 0.160D-01 Coeff-Com: 0.266D+00 0.747D+00 Coeff: -0.517D-04 0.247D-02-0.188D-02-0.968D-02-0.199D-01 0.160D-01 Coeff: 0.266D+00 0.747D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.51D-08 MaxDP=4.39D-06 DE=-5.53D-09 OVMax= 1.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.13D-08 CP: 9.99D-01 1.25D+00 8.14D-01 1.10D+00 1.08D+00 CP: 1.04D+00 1.07D+00 1.11D+00 E= -1478.98876753673 Delta-E= -0.000000000817 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98876753673 IErMin= 9 ErrMin= 2.96D-07 ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-11 BMatP= 5.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.136D-02 0.606D-03-0.199D-02-0.146D-01-0.294D-01 Coeff-Com: 0.270D-01 0.303D+00 0.714D+00 Coeff: -0.133D-03 0.136D-02 0.606D-03-0.199D-02-0.146D-01-0.294D-01 Coeff: 0.270D-01 0.303D+00 0.714D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.65D-06 DE=-8.17D-10 OVMax= 4.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 9.99D-01 1.25D+00 8.14D-01 1.10D+00 1.08D+00 CP: 1.04D+00 1.10D+00 1.20D+00 1.05D+00 E= -1478.98876753679 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 8.19D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1478.98876753679 IErMin=10 ErrMin= 8.19D-08 ErrMax= 8.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 6.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-04 0.195D-03 0.391D-03 0.306D-03-0.316D-02-0.111D-01 Coeff-Com: -0.161D-01 0.286D-01 0.232D+00 0.769D+00 Coeff: -0.359D-04 0.195D-03 0.391D-03 0.306D-03-0.316D-02-0.111D-01 Coeff: -0.161D-01 0.286D-01 0.232D+00 0.769D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=4.86D-07 DE=-5.59D-11 OVMax= 1.47D-06 Error on total polarization charges = 0.00883 SCF Done: E(RM062X) = -1478.98876754 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0035 KE= 1.473782026850D+03 PE=-7.414819071133D+03 EE= 2.494751520159D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.87 (included in total energy above) Leave Link 502 at Tue Feb 27 23:19:36 2018, MaxMem= 3087007744 cpu: 13440.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 23:19:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.65980619D+02 Leave Link 801 at Tue Feb 27 23:19:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 23:19:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 23:19:37 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 23:19:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 23:19:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43576 LenP2D= 93695. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Tue Feb 27 23:19:59 2018, MaxMem= 3087007744 cpu: 264.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 23:19:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 23:24:14 2018, MaxMem= 3087007744 cpu: 3057.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.79358270D+00-8.47327994D-01 2.79909711D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004944993 0.009205110 -0.004840502 2 6 0.003036343 -0.003750740 0.000361176 3 6 0.000272638 -0.000481846 0.001815416 4 6 0.002505974 -0.000488991 0.001094914 5 6 0.000140789 0.000526076 0.001365338 6 6 0.000156089 -0.000061662 0.000324144 7 6 0.000121962 0.000009950 0.000848509 8 8 0.016159723 0.006599430 -0.004683537 9 14 -0.008800136 0.010412504 0.000836430 10 1 -0.024745783 -0.008274821 0.000044391 11 6 0.003267130 -0.003910077 0.002818927 12 6 0.001627107 -0.001857899 0.000330918 13 6 0.001142925 -0.001103925 0.000283599 14 6 -0.000005841 -0.000440751 -0.000237223 15 6 0.000413084 0.000036740 -0.000349409 16 6 -0.000029663 0.000054030 -0.000301786 17 6 -0.000089191 -0.000050641 -0.000404975 18 6 0.000059062 -0.000077963 -0.000433614 19 1 -0.000021817 -0.000064282 0.000082982 20 1 0.000107439 -0.000010302 0.000088005 21 1 0.000014265 -0.000010509 -0.000057590 22 1 0.000024986 -0.000027649 -0.000071964 23 1 0.000034128 -0.000026545 -0.000031003 24 1 0.000154599 -0.000025401 0.000134623 25 1 0.000284147 -0.000179064 -0.000008877 26 6 0.000770670 -0.000355939 0.000165521 27 6 0.000940933 0.000630823 -0.000548344 28 1 -0.000037818 -0.000004826 0.000064451 29 1 -0.000027852 -0.000160174 0.000033901 30 1 0.000020364 0.000000262 0.000664014 31 1 0.000175106 0.000014992 -0.000230428 32 1 -0.000060484 0.000093639 0.000087633 33 1 -0.000047669 -0.000002606 0.000002482 34 1 0.000347528 -0.000809119 -0.000228052 35 1 0.000577956 -0.000830394 -0.000254460 36 1 -0.000022562 0.000040681 0.000198892 37 1 0.000012045 0.000000230 0.000061857 38 1 0.000136820 -0.000286805 -0.000132034 39 8 0.001216342 -0.002250850 0.000327714 40 1 0.000245188 0.000164843 0.000001946 41 8 0.005548111 -0.002266307 0.001363708 42 1 -0.000679644 0.000020776 -0.000587695 ------------------------------------------------------------------- Cartesian Forces: Max 0.024745783 RMS 0.003402441 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 23:24:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 300 Point Number: 8 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.999531 -0.459877 -1.036484 2 6 1.921306 -0.508135 0.759319 3 6 3.067234 -0.581147 1.545319 4 6 0.658671 -0.488230 1.356140 5 6 2.954902 -0.636237 2.924987 6 6 0.555907 -0.542227 2.738013 7 6 1.700142 -0.615464 3.520359 8 8 -0.696927 -0.388166 -1.478734 9 14 -2.027217 0.474679 -1.472362 10 1 0.544795 0.054458 -1.481017 11 6 1.947840 -2.139099 -1.754429 12 6 3.676616 -0.035060 -1.633657 13 6 -2.600001 0.986214 0.246381 14 6 -3.529138 0.236130 0.972797 15 6 -2.051644 2.111559 0.871094 16 6 -3.893196 0.588566 2.267202 17 6 -2.407759 2.471679 2.164771 18 6 -3.331287 1.708092 2.866776 19 1 -3.982732 -0.633424 0.510538 20 1 -1.333383 2.720244 0.331356 21 1 -4.619696 -0.006571 2.807211 22 1 -1.968506 3.348835 2.624285 23 1 -3.615664 1.987503 3.873860 24 1 3.553514 0.640404 -2.482005 25 1 4.267049 0.486992 -0.882815 26 6 3.126595 -2.169160 -2.735009 27 6 4.267809 -1.377180 -2.091250 28 1 1.616147 -0.655238 4.598902 29 1 4.049648 -0.598979 1.088987 30 1 -0.226348 -0.438686 0.735218 31 1 3.420524 -3.193399 -2.963803 32 1 2.838413 -1.692073 -3.675008 33 1 4.647076 -1.926963 -1.225560 34 1 2.069875 -2.878755 -0.962040 35 1 0.970836 -2.278182 -2.213323 36 1 3.846390 -0.694395 3.535953 37 1 -0.422774 -0.521881 3.200166 38 1 5.101029 -1.225269 -2.777513 39 8 -1.779037 1.878105 -2.319093 40 1 -2.564708 2.410814 -2.462644 41 8 -3.348100 -0.300821 -2.105375 42 1 -3.139525 -1.036866 -2.685399 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 0.89182 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. Point Number 9 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 23:24:14 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.999203 -0.459199 -1.036832 2 6 0 1.921845 -0.508809 0.759384 3 6 0 3.067275 -0.581229 1.545642 4 6 0 0.659115 -0.488316 1.356338 5 6 0 2.954925 -0.636143 2.925227 6 6 0 0.555930 -0.542238 2.738070 7 6 0 1.700163 -0.615464 3.520508 8 8 0 -0.694701 -0.387303 -1.479350 9 14 0 -2.027906 0.475488 -1.472295 10 1 0 0.490875 0.036132 -1.480808 11 6 0 1.948399 -2.139780 -1.753938 12 6 0 3.676940 -0.035425 -1.633572 13 6 0 -2.599791 0.986014 0.246431 14 6 0 -3.529139 0.236052 0.972753 15 6 0 -2.051569 2.111568 0.871030 16 6 0 -3.893200 0.588577 2.267147 17 6 0 -2.407775 2.471670 2.164699 18 6 0 -3.331276 1.708078 2.866698 19 1 0 -3.982781 -0.633564 0.510721 20 1 0 -1.333146 2.720226 0.331551 21 1 0 -4.619664 -0.006594 2.807084 22 1 0 -1.968450 3.348775 2.624129 23 1 0 -3.615589 1.987444 3.873794 24 1 0 3.553817 0.640319 -2.481675 25 1 0 4.267729 0.486588 -0.882854 26 6 0 3.126727 -2.169219 -2.734979 27 6 0 4.267989 -1.377069 -2.091351 28 1 0 1.616065 -0.655252 4.599039 29 1 0 4.049575 -0.599326 1.089045 30 1 0 -0.226312 -0.438687 0.736675 31 1 0 3.420880 -3.193368 -2.964289 32 1 0 2.838289 -1.691871 -3.674825 33 1 0 4.646976 -1.926984 -1.225563 34 1 0 2.070586 -2.880485 -0.962543 35 1 0 0.972082 -2.279974 -2.213910 36 1 0 3.846339 -0.694313 3.536377 37 1 0 -0.422748 -0.521883 3.200306 38 1 0 5.101331 -1.225926 -2.777812 39 8 0 -1.778867 1.877791 -2.319044 40 1 0 -2.564169 2.411151 -2.462637 41 8 0 -3.347343 -0.301121 -2.105194 42 1 0 -3.141033 -1.036827 -2.686661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.798565 0.000000 3 C 2.797291 1.391206 0.000000 4 C 2.742981 1.396875 2.417375 0.000000 5 C 4.079537 2.402987 1.385241 2.784602 0.000000 6 C 4.042254 2.404587 2.780334 1.386628 2.408116 7 C 4.569813 2.772061 2.402137 2.404907 1.388962 8 O 2.730955 3.445723 4.831216 3.143907 5.725556 9 Si 4.157028 4.642172 6.015435 4.018727 6.738140 10 H 1.648491 2.713503 4.022234 2.890112 5.092803 11 C 1.827888 2.996258 3.816830 3.750120 5.016832 12 C 1.830433 3.005110 3.282833 4.272228 4.654547 13 C 4.988602 4.789865 6.021614 3.745132 6.376694 14 C 5.923207 5.505777 6.671494 4.267707 6.827589 15 C 5.163094 4.760972 5.823128 3.787179 6.069153 16 C 6.836266 6.106747 7.094873 4.765800 6.987835 17 C 6.185568 5.440935 6.299174 4.338292 6.244635 18 C 6.953319 6.078704 6.922974 4.798807 6.709331 19 H 6.181380 5.911177 7.125804 4.720526 7.345857 20 H 4.804765 4.604853 5.633589 3.913314 6.031577 21 H 7.667460 6.872891 7.810920 5.495655 7.601624 22 H 6.606479 5.787281 6.478162 4.820234 6.341124 23 H 7.850235 6.825980 7.528548 5.544372 7.138252 24 H 2.390259 3.806349 4.236530 4.937961 5.587720 25 H 2.462606 3.031655 2.911858 4.357351 4.181562 26 C 2.660673 4.052070 4.566066 5.064920 5.866666 27 C 2.664936 3.792751 3.911878 5.069557 5.238240 28 H 5.652280 3.854594 3.381527 3.385074 2.143492 29 H 2.956858 2.155018 1.083385 3.402791 2.138032 30 H 2.845815 2.149421 3.394474 1.081862 3.866396 31 H 3.634822 4.829048 5.223770 5.797626 6.437616 32 H 3.030273 4.679927 5.342212 5.613372 6.684972 33 H 3.033268 3.657537 3.462093 4.963771 4.664586 34 H 2.423477 2.934621 3.545554 3.618277 4.575355 35 H 2.399107 3.588809 4.627072 4.006827 5.748441 36 H 4.937755 3.383752 2.140737 3.866963 1.082361 37 H 4.880892 3.384581 3.862861 2.138170 3.390782 38 H 3.638967 4.809901 4.821335 6.112982 6.122055 39 O 4.623787 5.372880 6.668408 5.005062 7.498735 40 H 5.576397 6.247552 7.532184 5.777633 8.293099 41 O 5.454534 6.001107 7.386094 5.298014 8.070685 42 H 5.429330 6.147094 7.527486 5.575647 8.295453 6 7 8 9 10 6 C 0.000000 7 C 1.388107 0.000000 8 O 4.401672 5.548515 0.000000 9 Si 5.043724 6.325880 1.588047 0.000000 10 H 4.258835 5.186532 1.258924 2.556827 0.000000 11 C 4.966814 5.495902 3.183167 4.767594 2.633167 12 C 5.395258 5.550552 4.388491 5.729949 3.190528 13 C 4.301441 5.636836 2.914393 1.881942 3.665767 14 C 4.517729 5.878923 3.799398 2.879113 4.713857 15 C 4.162640 5.341529 3.689137 2.858057 4.037648 16 C 4.614680 5.857162 5.021850 4.180375 5.794176 17 C 4.265670 5.314487 4.938364 4.166145 5.255829 18 C 4.493422 5.580474 5.498207 4.695201 6.025367 19 H 5.056612 6.430786 3.851298 2.997313 4.942498 20 H 4.472540 5.522430 3.652904 2.962330 3.716996 21 H 5.203696 6.389046 5.824413 5.026200 6.671240 22 H 4.639554 5.475163 5.693791 5.003998 5.819999 23 H 5.009065 5.929347 6.544246 5.778184 7.024416 24 H 6.134452 6.406186 4.484481 5.674650 3.278474 25 H 5.286494 5.215027 5.073973 6.323178 3.850336 26 C 6.261815 6.601542 4.399448 5.929510 3.658447 27 C 6.148140 6.218258 5.097301 6.591927 4.078786 28 H 2.144729 1.082536 6.508322 7.170648 6.221624 29 H 3.863690 3.381126 5.399052 6.682175 4.435346 30 H 2.151327 3.390027 2.265567 2.993494 2.378453 31 H 6.910378 7.187422 5.197793 6.736157 4.606008 32 H 6.903335 7.363885 4.359361 5.764412 3.648295 33 H 5.862130 5.738378 5.564939 7.098367 4.603494 34 H 4.632074 5.036395 3.758970 5.321657 3.357192 35 H 5.264505 6.015334 2.626775 4.140350 2.476560 36 H 3.389279 2.147682 6.772948 7.807816 6.079871 37 H 1.082537 2.148962 4.689483 5.040285 4.801970 38 H 7.180046 7.183971 5.998607 7.444811 4.952910 39 O 6.073073 7.240189 2.647858 1.656942 3.040736 40 H 6.745730 7.946254 3.506153 2.239453 3.992242 41 O 6.225021 7.564698 2.726832 1.656682 3.903269 42 H 6.583302 7.883126 2.804286 2.236254 3.974428 11 12 13 14 15 11 C 0.000000 12 C 2.725922 0.000000 13 C 5.870102 6.631372 0.000000 14 C 6.563752 7.667738 1.397740 0.000000 15 C 6.400325 6.610478 1.399122 2.389795 0.000000 16 C 7.598508 8.538853 2.431904 1.390061 2.767716 17 C 7.456369 7.598430 2.433885 2.770592 1.389293 18 C 8.001953 8.509249 2.814649 2.406873 2.404817 19 H 6.525049 7.976659 2.146053 1.084203 3.375670 20 H 6.223942 6.046178 2.149215 3.377077 1.085189 21 H 8.276040 9.410307 3.409120 2.147764 3.850977 22 H 8.039490 7.839084 3.410964 3.853808 2.147311 23 H 8.925430 9.359703 3.897752 3.389821 3.387942 24 H 3.291795 1.091361 6.740101 7.890804 6.695189 25 H 3.610525 1.088626 6.977646 8.018554 6.756493 26 C 1.533546 2.463516 7.185910 7.989566 7.625168 27 C 2.464969 1.535875 7.629928 8.531478 7.802763 28 H 6.532578 6.593696 6.277929 6.357476 5.916492 29 H 3.856227 2.805259 6.887479 7.625503 6.679853 30 H 3.718364 4.584328 2.811319 3.379301 3.139015 31 H 2.177888 3.436420 8.001527 8.692755 8.532275 32 H 2.163870 2.759323 7.219421 8.115480 7.683857 33 H 2.758040 2.164588 7.947828 8.738432 8.097908 34 H 1.090816 3.335419 6.182544 6.694407 6.728650 35 H 1.088312 3.562450 5.429386 6.061865 6.159949 36 H 5.803360 5.214518 7.429660 7.863551 7.054244 37 H 5.725771 6.356922 3.967197 3.896938 3.874744 38 H 3.438667 2.180704 8.564229 9.523085 8.695798 39 O 5.509331 5.822035 2.837400 4.073658 3.210232 40 H 6.447984 6.754593 3.061263 4.179010 3.386125 41 O 5.616843 7.045109 2.783108 3.129755 4.044504 42 H 5.290444 6.971123 3.603867 3.893862 4.874063 16 17 18 19 20 16 C 0.000000 17 C 2.400630 0.000000 18 C 1.388706 1.388787 0.000000 19 H 2.141654 3.854706 3.385022 0.000000 20 H 3.852835 2.139402 3.382889 4.277917 0.000000 21 H 1.083286 3.383327 2.145600 2.464141 4.936093 22 H 3.383902 1.083234 2.146630 4.937919 2.460609 23 H 2.148305 2.148091 1.083107 4.279576 4.277149 24 H 8.832443 7.777096 8.783491 8.208382 6.010213 25 H 8.748353 7.602005 8.561311 8.442020 6.150911 26 C 9.050197 8.727852 9.387120 7.964792 7.293884 27 C 9.458609 8.802987 9.583800 8.683248 7.350578 28 H 6.110387 5.647561 5.750001 6.932668 6.188954 29 H 8.117063 7.230866 7.934805 8.053222 6.369215 30 H 4.104106 3.907456 4.334328 3.768302 3.371637 31 H 9.755347 9.611055 10.179203 8.569859 8.272479 32 H 9.263931 8.885736 9.613257 8.072535 7.274511 33 H 9.563560 8.978394 9.675370 8.897210 7.731949 34 H 7.617875 7.647282 8.055936 6.622870 6.680421 35 H 7.209676 7.292035 7.761187 5.889394 6.065925 36 H 7.947152 7.142751 7.598560 8.393653 6.982625 37 H 3.761376 3.738205 3.680157 4.463203 4.423782 38 H 10.471181 9.720459 10.563036 9.679176 8.163501 39 O 5.212065 4.566417 5.415782 4.378551 2.816739 40 H 5.240129 4.630373 5.429970 4.485934 3.068946 41 O 4.495207 5.177175 5.362542 2.712437 4.373014 42 H 5.267628 6.031825 6.197620 3.330828 5.147184 21 22 23 24 25 21 H 0.000000 22 H 4.280293 0.000000 23 H 2.474314 2.475470 0.000000 24 H 9.756806 7.993773 9.675077 0.000000 25 H 9.635591 7.705905 9.328717 1.757706 0.000000 26 C 9.767188 9.226544 10.315645 2.853081 3.433011 27 C 10.240275 9.135783 10.442878 2.175373 2.221190 28 H 6.520443 5.725491 5.905931 7.454522 6.195666 29 H 8.857691 7.359389 8.555755 3.812156 2.261678 30 H 4.875945 4.576286 5.216783 5.080492 4.865738 31 H 10.397817 10.152582 11.095588 3.866231 4.311798 32 H 10.023790 9.390935 10.591107 2.715639 3.818911 33 H 10.286922 9.296108 10.468819 3.060043 2.467106 34 H 8.199315 8.245101 8.911760 4.111422 4.021314 35 H 7.851513 7.983493 8.736001 3.907066 4.504094 36 H 8.525141 7.140765 7.936374 6.171204 4.593659 37 H 4.246675 4.207513 4.116375 7.031976 6.299983 38 H 11.277215 10.004532 11.426036 2.442410 2.686720 39 O 6.156153 5.160881 6.460403 5.476797 6.368626 40 H 6.151463 5.206650 6.437031 6.369142 7.271484 41 O 5.082915 6.131034 6.407635 6.975246 7.752671 42 H 5.781778 6.986626 7.239543 6.904771 7.775877 26 27 28 29 30 26 C 0.000000 27 C 1.531091 0.000000 28 H 7.639503 7.232913 0.000000 29 H 4.235489 3.281387 4.271435 0.000000 30 H 5.127376 5.392312 4.284753 4.293388 0.000000 31 H 1.089949 2.185991 8.179444 4.853228 5.881106 32 H 1.092872 2.156509 8.427647 5.035407 5.515757 33 H 2.155962 1.093447 6.688028 2.734406 5.460251 34 H 2.182398 2.891893 6.007448 3.650903 3.758384 35 H 2.219521 3.419541 7.033541 4.817162 3.678646 36 H 6.482522 5.684652 2.470809 2.457593 4.948753 37 H 7.109155 7.122920 2.476085 4.946220 2.472850 38 H 2.188767 1.090198 8.178672 4.056033 6.430796 39 O 6.373079 6.870984 8.111827 7.191794 4.136896 40 H 7.310285 7.820924 8.760391 8.088203 4.880855 41 O 6.767569 7.690978 8.349106 8.062660 4.223266 42 H 6.369416 7.440684 8.709593 8.133401 4.535703 31 32 33 34 35 31 H 0.000000 32 H 1.760332 0.000000 33 H 2.475925 3.053770 0.000000 34 H 2.434785 3.059191 2.759734 0.000000 35 H 2.719185 2.441899 3.821816 1.770096 0.000000 36 H 6.977460 7.349335 4.983630 5.307817 6.621289 37 H 7.740318 7.698744 6.874935 5.395278 5.860901 38 H 2.594132 2.478527 1.762782 3.901049 4.298802 39 O 7.291801 5.991557 7.547415 6.268936 4.986560 40 H 8.214810 6.891353 8.505903 7.192541 5.879932 41 O 7.410261 6.531460 8.205262 6.108413 4.752380 42 H 6.912774 6.095724 7.973725 5.790737 4.322804 36 37 38 39 40 36 H 0.000000 37 H 4.285765 0.000000 38 H 6.459613 8.170007 0.000000 39 O 8.517312 6.169336 7.561789 0.000000 40 H 9.312717 6.727354 8.490440 0.960100 0.000000 41 O 9.150463 6.062204 8.525712 2.693233 2.845619 42 H 9.363060 6.504662 8.245037 3.238153 3.503072 41 42 41 O 0.000000 42 H 0.960172 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3521284 0.1850109 0.1356237 Leave Link 202 at Tue Feb 27 23:24:15 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.3334649438 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030003580 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.3304645857 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3658 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.95D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 407.919 Ang**2 GePol: Cavity volume = 510.315 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157311397 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.3147334460 Hartrees. Leave Link 301 at Tue Feb 27 23:24:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43577 LenP2D= 93694. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 23:24:18 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 23:24:19 2018, MaxMem= 3087007744 cpu: 3.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000281 -0.000130 0.000002 Rot= 1.000000 0.000012 -0.000012 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.44418143521 Leave Link 401 at Tue Feb 27 23:24:27 2018, MaxMem= 3087007744 cpu: 95.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 7.38D-15 for 3631 3277. Iteration 1 A^-1*A deviation from unit magnitude is 1.17D-14 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-12 for 1493 1461. E= -1478.99089052177 DIIS: error= 5.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99089052177 IErMin= 1 ErrMin= 5.86D-04 ErrMax= 5.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-04 BMatP= 7.80D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=7.90D-05 MaxDP=5.62D-03 OVMax= 1.77D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.87D-05 CP: 9.99D-01 E= -1478.99202180664 Delta-E= -0.001131284868 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99202180664 IErMin= 2 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 7.80D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.110D+00 0.890D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.110D+00 0.890D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=2.39D-03 DE=-1.13D-03 OVMax= 6.98D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.81D-05 CP: 9.99D-01 1.04D+00 E= -1478.99206552962 Delta-E= -0.000043722982 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99206552962 IErMin= 2 ErrMin= 2.22D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 3.86D-01 WtEn= 6.14D-01 Coeff-Com: -0.810D-01 0.539D+00 0.542D+00 Coeff-En: 0.000D+00 0.360D+00 0.640D+00 Coeff: -0.313D-01 0.429D+00 0.602D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=2.12D-03 DE=-4.37D-05 OVMax= 3.03D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 9.99D-01 1.23D+00 5.67D-01 E= -1478.99214895185 Delta-E= -0.000083422223 Rises=F Damp=F DIIS: error= 8.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99214895185 IErMin= 4 ErrMin= 8.63D-05 ErrMax= 8.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01-0.605D-01 0.248D+00 0.829D+00 Coeff: -0.163D-01-0.605D-01 0.248D+00 0.829D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=6.23D-04 DE=-8.34D-05 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 9.99D-01 1.23D+00 7.89D-01 1.02D+00 E= -1478.99216226499 Delta-E= -0.000013313140 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99216226499 IErMin= 5 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-02-0.793D-01 0.284D-01 0.305D+00 0.744D+00 Coeff: 0.218D-02-0.793D-01 0.284D-01 0.305D+00 0.744D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.25D-04 DE=-1.33D-05 OVMax= 2.62D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 9.99D-01 1.24D+00 8.04D-01 1.11D+00 1.02D+00 E= -1478.99216279849 Delta-E= -0.000000533508 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99216279849 IErMin= 6 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 4.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-02-0.223D-01-0.215D-01 0.140D-01 0.279D+00 0.748D+00 Coeff: 0.283D-02-0.223D-01-0.215D-01 0.140D-01 0.279D+00 0.748D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.51D-07 MaxDP=4.86D-05 DE=-5.34D-07 OVMax= 1.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.25D-07 CP: 9.99D-01 1.25D+00 8.07D-01 1.14D+00 1.08D+00 CP: 9.68D-01 E= -1478.99216285841 Delta-E= -0.000000059915 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99216285841 IErMin= 7 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.895D-03-0.227D-02-0.108D-01-0.179D-01 0.477D-01 0.291D+00 Coeff-Com: 0.692D+00 Coeff: 0.895D-03-0.227D-02-0.108D-01-0.179D-01 0.477D-01 0.291D+00 Coeff: 0.692D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.04D-05 DE=-5.99D-08 OVMax= 3.68D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 9.99D-01 1.25D+00 8.06D-01 1.15D+00 1.10D+00 CP: 1.03D+00 1.00D+00 E= -1478.99216286406 Delta-E= -0.000000005646 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99216286406 IErMin= 8 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 5.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-04 0.254D-02-0.143D-02-0.101D-01-0.223D-01 0.109D-01 Coeff-Com: 0.272D+00 0.748D+00 Coeff: -0.595D-04 0.254D-02-0.143D-02-0.101D-01-0.223D-01 0.109D-01 Coeff: 0.272D+00 0.748D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=6.96D-08 MaxDP=4.36D-06 DE=-5.65D-09 OVMax= 1.47D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 9.99D-01 1.25D+00 8.06D-01 1.15D+00 1.10D+00 CP: 1.04D+00 1.09D+00 1.13D+00 E= -1478.99216286500 Delta-E= -0.000000000949 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.99216286500 IErMin= 9 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-11 BMatP= 6.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.134D-02 0.659D-03-0.217D-02-0.154D-01-0.294D-01 Coeff-Com: 0.309D-01 0.304D+00 0.710D+00 Coeff: -0.129D-03 0.134D-02 0.659D-03-0.217D-02-0.154D-01-0.294D-01 Coeff: 0.309D-01 0.304D+00 0.710D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=1.92D-06 DE=-9.49D-10 OVMax= 5.41D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 9.99D-01 1.25D+00 8.06D-01 1.15D+00 1.10D+00 CP: 1.04D+00 1.12D+00 1.21D+00 1.06D+00 E= -1478.99216286506 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 8.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1478.99216286506 IErMin=10 ErrMin= 8.43D-08 ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-12 BMatP= 7.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-04 0.178D-03 0.367D-03 0.299D-03-0.320D-02-0.107D-01 Coeff-Com: -0.155D-01 0.288D-01 0.233D+00 0.767D+00 Coeff: -0.334D-04 0.178D-03 0.367D-03 0.299D-03-0.320D-02-0.107D-01 Coeff: -0.155D-01 0.288D-01 0.233D+00 0.767D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.41D-09 MaxDP=5.93D-07 DE=-5.37D-11 OVMax= 1.67D-06 Error on total polarization charges = 0.00888 SCF Done: E(RM062X) = -1478.99216287 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0035 KE= 1.473799599364D+03 PE=-7.414815557135D+03 EE= 2.494709061460D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.87 (included in total energy above) Leave Link 502 at Tue Feb 27 23:43:13 2018, MaxMem= 3087007744 cpu: 13444.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 23:43:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52336321D+02 Leave Link 801 at Tue Feb 27 23:43:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 23:43:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 23:43:14 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 23:43:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 23:43:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43577 LenP2D= 93694. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Tue Feb 27 23:43:36 2018, MaxMem= 3087007744 cpu: 264.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 23:43:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 23:47:51 2018, MaxMem= 3087007744 cpu: 3052.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.50061928D+00-7.94557845D-01 2.53094859D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004097190 0.011760748 -0.005729498 2 6 0.003604486 -0.004593850 0.000399719 3 6 0.000223966 -0.000521399 0.002174839 4 6 0.002984974 -0.000574742 0.001375069 5 6 0.000142886 0.000647946 0.001579462 6 6 0.000119027 -0.000074293 0.000377630 7 6 0.000139753 0.000003402 0.000994533 8 8 0.019917840 0.007213489 -0.005400816 9 14 -0.011306200 0.012976206 0.001146447 10 1 -0.031663748 -0.009522869 -0.000503603 11 6 0.003561062 -0.004457544 0.003244623 12 6 0.002380860 -0.002760891 0.000799002 13 6 0.001452321 -0.001394817 0.000318752 14 6 -0.000021952 -0.000544852 -0.000299159 15 6 0.000509272 0.000071558 -0.000440356 16 6 -0.000036433 0.000072062 -0.000371348 17 6 -0.000119916 -0.000065702 -0.000492245 18 6 0.000074472 -0.000099544 -0.000524172 19 1 -0.000029780 -0.000081579 0.000109062 20 1 0.000136520 -0.000009501 0.000115323 21 1 0.000018675 -0.000014506 -0.000073907 22 1 0.000032686 -0.000035625 -0.000091296 23 1 0.000043656 -0.000034516 -0.000037231 24 1 0.000142178 -0.000066183 0.000208295 25 1 0.000447555 -0.000238973 -0.000039196 26 6 0.000837947 -0.000370511 0.000204497 27 6 0.001307593 0.000745557 -0.000707201 28 1 -0.000046708 -0.000008747 0.000075453 29 1 -0.000051183 -0.000198338 0.000020761 30 1 0.000007768 0.000000029 0.000835740 31 1 0.000184168 0.000011195 -0.000266605 32 1 -0.000067865 0.000113725 0.000098482 33 1 -0.000054713 -0.000025840 -0.000005653 34 1 0.000373319 -0.000966931 -0.000286794 35 1 0.000696136 -0.001035618 -0.000369650 36 1 -0.000028765 0.000043418 0.000237336 37 1 0.000012813 -0.000002879 0.000086409 38 1 0.000179590 -0.000410211 -0.000185934 39 8 0.001600455 -0.003013628 0.000494957 40 1 0.000300088 0.000182526 0.000004332 41 8 0.006983968 -0.002725302 0.001643851 42 1 -0.000891579 0.000007529 -0.000719912 ------------------------------------------------------------------- Cartesian Forces: Max 0.031663748 RMS 0.004229971 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 23:47:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 300 Point Number: 9 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.999203 -0.459199 -1.036832 2 6 1.921845 -0.508809 0.759384 3 6 3.067275 -0.581229 1.545642 4 6 0.659115 -0.488316 1.356338 5 6 2.954925 -0.636143 2.925227 6 6 0.555930 -0.542238 2.738070 7 6 1.700163 -0.615464 3.520508 8 8 -0.694701 -0.387303 -1.479350 9 14 -2.027906 0.475488 -1.472295 10 1 0.490875 0.036132 -1.480808 11 6 1.948399 -2.139780 -1.753938 12 6 3.676940 -0.035425 -1.633572 13 6 -2.599791 0.986014 0.246431 14 6 -3.529139 0.236052 0.972753 15 6 -2.051569 2.111568 0.871030 16 6 -3.893200 0.588577 2.267147 17 6 -2.407775 2.471670 2.164699 18 6 -3.331276 1.708078 2.866698 19 1 -3.982781 -0.633564 0.510721 20 1 -1.333146 2.720226 0.331551 21 1 -4.619664 -0.006594 2.807084 22 1 -1.968450 3.348775 2.624129 23 1 -3.615589 1.987444 3.873794 24 1 3.553817 0.640319 -2.481675 25 1 4.267729 0.486588 -0.882854 26 6 3.126727 -2.169219 -2.734979 27 6 4.267989 -1.377069 -2.091351 28 1 1.616065 -0.655252 4.599039 29 1 4.049575 -0.599326 1.089045 30 1 -0.226312 -0.438687 0.736675 31 1 3.420880 -3.193368 -2.964289 32 1 2.838289 -1.691871 -3.674825 33 1 4.646976 -1.926984 -1.225563 34 1 2.070586 -2.880485 -0.962543 35 1 0.972082 -2.279974 -2.213910 36 1 3.846339 -0.694313 3.536377 37 1 -0.422748 -0.521883 3.200306 38 1 5.101331 -1.225926 -2.777812 39 8 -1.778867 1.877791 -2.319044 40 1 -2.564169 2.411151 -2.462637 41 8 -3.347343 -0.301121 -2.105194 42 1 -3.141033 -1.036827 -2.686661 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.00333 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. Point Number 10 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 23:47:52 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.999001 -0.458523 -1.037154 2 6 0 1.922356 -0.509467 0.759440 3 6 0 3.067301 -0.581301 1.545951 4 6 0 0.659538 -0.488397 1.356536 5 6 0 2.954944 -0.636050 2.925449 6 6 0 0.555944 -0.542248 2.738123 7 6 0 1.700183 -0.615464 3.520648 8 8 0 -0.692552 -0.386559 -1.479918 9 14 0 -2.028612 0.476291 -1.472222 10 1 0 0.436213 0.019746 -1.481743 11 6 0 1.948886 -2.140401 -1.753485 12 6 0 3.677305 -0.035845 -1.633436 13 6 0 -2.599580 0.985813 0.246475 14 6 0 -3.529143 0.235974 0.972709 15 6 0 -2.051495 2.111580 0.870967 16 6 0 -3.893205 0.588588 2.267093 17 6 0 -2.407793 2.471660 2.164629 18 6 0 -3.331265 1.708064 2.866623 19 1 0 -3.982834 -0.633705 0.510911 20 1 0 -1.332908 2.720212 0.331753 21 1 0 -4.619631 -0.006620 2.806954 22 1 0 -1.968392 3.348713 2.623971 23 1 0 -3.615512 1.987384 3.873730 24 1 0 3.554035 0.640181 -2.481287 25 1 0 4.268553 0.486165 -0.882939 26 6 0 3.126842 -2.169268 -2.734949 27 6 0 4.268186 -1.376965 -2.091454 28 1 0 1.615985 -0.655270 4.599167 29 1 0 4.049478 -0.599667 1.089069 30 1 0 -0.226302 -0.438687 0.738125 31 1 0 3.421179 -3.193350 -2.964737 32 1 0 2.838178 -1.691675 -3.674660 33 1 0 4.646885 -1.927042 -1.225579 34 1 0 2.071196 -2.882129 -0.963041 35 1 0 0.973276 -2.281757 -2.214574 36 1 0 3.846288 -0.694243 3.536780 37 1 0 -0.422726 -0.521890 3.200459 38 1 0 5.101646 -1.226662 -2.778144 39 8 0 -1.778689 1.877458 -2.318987 40 1 0 -2.563646 2.411451 -2.462627 41 8 0 -3.346584 -0.301411 -2.105019 42 1 0 -3.142596 -1.036821 -2.687896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.798949 0.000000 3 C 2.797994 1.390920 0.000000 4 C 2.743137 1.397024 2.416988 0.000000 5 C 4.080143 2.402885 1.385149 2.784273 0.000000 6 C 4.042541 2.404858 2.780237 1.386512 2.408131 7 C 4.570282 2.772159 2.402001 2.404676 1.388925 8 O 2.728677 3.444935 4.830146 3.143882 5.724835 9 Si 4.157503 4.643510 6.016328 4.019782 6.738891 10 H 1.693725 2.740728 4.055960 2.892043 5.118341 11 C 1.828758 2.995904 3.816794 3.750169 5.016736 12 C 1.830550 3.004999 3.283006 4.272195 4.654619 13 C 4.988061 4.790292 6.021464 3.745315 6.376526 14 C 5.923027 5.506360 6.671553 4.268148 6.827665 15 C 5.162642 4.761703 5.823168 3.787527 6.069168 16 C 6.836123 6.107331 7.094881 4.766181 6.987870 17 C 6.185241 5.441678 6.299205 4.338602 6.244651 18 C 6.953079 6.079325 6.922934 4.799095 6.709304 19 H 6.181387 5.911723 7.125900 4.720997 7.345935 20 H 4.804152 4.605484 5.633480 3.913463 6.031371 21 H 7.667312 6.873337 7.810846 5.495949 7.601606 22 H 6.605988 5.787914 6.478066 4.820355 6.341015 23 H 7.849968 6.826496 7.528393 5.544530 7.138105 24 H 2.389728 3.806097 4.236457 4.937680 5.587528 25 H 2.463146 3.032051 2.912387 4.357753 4.181956 26 C 2.661049 4.051726 4.566321 5.064896 5.866891 27 C 2.665387 3.792501 3.912278 5.069569 5.238594 28 H 5.652744 3.854688 3.381408 3.384862 2.143482 29 H 2.957229 2.154400 1.083397 3.402295 2.138134 30 H 2.846749 2.149929 3.394222 1.081488 3.865704 31 H 3.635581 4.828995 5.224398 5.798003 6.438280 32 H 3.030070 4.679486 5.342304 5.613135 6.685015 33 H 3.033702 3.656895 3.462295 4.963462 4.664800 34 H 2.425813 2.935748 3.546981 3.619830 4.576705 35 H 2.400544 3.589780 4.627962 4.008416 5.749364 36 H 4.938513 3.383678 2.140789 3.866680 1.082408 37 H 4.881202 3.384987 3.862799 2.138333 3.390770 38 H 3.639710 4.810068 4.822120 6.113340 6.122754 39 O 4.622861 5.373254 6.668348 5.005167 7.498608 40 H 5.575524 6.248015 7.532120 5.777893 8.292977 41 O 5.453467 6.000845 7.385516 5.297768 8.070121 42 H 5.430966 6.149468 7.529659 5.578030 8.297605 6 7 8 9 10 6 C 0.000000 7 C 1.388160 0.000000 8 O 4.401688 5.548265 0.000000 9 Si 5.044240 6.326499 1.590480 0.000000 10 H 4.258808 5.198561 1.199667 2.506769 0.000000 11 C 4.966782 5.495795 3.182451 4.769348 2.651086 12 C 5.395356 5.550635 4.386596 5.731123 3.245116 13 C 4.301234 5.636689 2.915578 1.881365 3.624371 14 C 4.517770 5.879012 3.801207 2.878720 4.668527 15 C 4.162669 5.341598 3.689727 2.857486 4.012444 16 C 4.614714 5.857229 5.023463 4.179927 5.755104 17 C 4.265709 5.314564 4.939048 4.165568 5.234146 18 C 4.493418 5.580501 5.499334 4.694650 5.996049 19 H 5.056614 6.430826 3.853626 2.997313 4.891385 20 H 4.472362 5.522266 3.652977 2.962012 3.702847 21 H 5.203673 6.389061 5.826112 5.025727 6.629871 22 H 4.639492 5.475141 5.694026 5.003322 5.806982 23 H 5.008961 5.929258 6.545293 5.777617 6.997798 24 H 6.134243 6.405984 4.482236 5.675476 3.332392 25 H 5.287078 5.215524 5.072534 6.324686 3.906782 26 C 6.261887 6.601678 4.397832 5.930613 3.688061 27 C 6.148358 6.218538 5.095469 6.593002 4.123901 28 H 2.144748 1.082532 6.508212 7.171142 6.230969 29 H 3.863607 3.381126 5.397404 6.682895 4.477548 30 H 2.150029 3.388957 2.267118 2.995186 2.361547 31 H 6.910899 7.188014 5.196686 6.737514 4.629609 32 H 6.903156 7.363812 4.357324 5.765107 3.675225 33 H 5.862115 5.738464 5.563036 7.099233 4.646005 34 H 4.633535 5.037746 3.759433 5.324160 3.370920 35 H 5.265858 6.016452 2.628017 4.143579 2.474347 36 H 3.389295 2.147611 6.772223 7.808630 6.109335 37 H 1.082573 2.148958 4.690102 5.040752 4.791051 38 H 7.180601 7.184587 5.996990 7.446211 5.000045 39 O 6.072879 7.240066 2.647547 1.656123 3.009629 40 H 6.745665 7.946197 3.506504 2.238752 3.959993 41 O 6.224448 7.564167 2.727982 1.655990 3.847229 42 H 6.585247 7.885180 2.807982 2.237930 3.921608 11 12 13 14 15 11 C 0.000000 12 C 2.725985 0.000000 13 C 5.870400 6.631526 0.000000 14 C 6.564152 7.668036 1.397770 0.000000 15 C 6.400792 6.610796 1.399192 2.389914 0.000000 16 C 7.598846 8.539126 2.431903 1.390074 2.767773 17 C 7.456767 7.598769 2.433894 2.770630 1.389305 18 C 8.002254 8.509512 2.814638 2.406889 2.404845 19 H 6.525560 7.977054 2.146196 1.084175 3.375840 20 H 6.224464 6.046491 2.149389 3.377234 1.085151 21 H 8.276234 9.410477 3.409045 2.147667 3.850992 22 H 8.039749 7.839301 3.410891 3.853797 2.147191 23 H 8.925620 9.359889 3.897723 3.389811 3.387944 24 H 3.292086 1.091356 6.739965 7.890810 6.695117 25 H 3.610755 1.088722 6.978286 8.019357 6.757305 26 C 1.533520 2.463297 7.185773 7.989622 7.625186 27 C 2.464997 1.535422 7.629865 8.531647 7.802836 28 H 6.532428 6.593790 6.277743 6.357503 5.916531 29 H 3.855705 2.805075 6.887212 7.625440 6.679843 30 H 3.719596 4.585273 2.811293 3.379194 3.138923 31 H 2.177953 3.436248 8.001676 8.693142 8.532588 32 H 2.164049 2.759077 7.218965 8.115211 7.683513 33 H 2.757427 2.164037 7.947511 8.738338 8.097794 34 H 1.090835 3.336217 6.183854 6.695782 6.730326 35 H 1.088301 3.562809 5.431305 6.063787 6.162078 36 H 5.803310 5.214708 7.429530 7.863635 7.054293 37 H 5.725878 6.357125 3.967100 3.897057 3.874866 38 H 3.438712 2.181088 8.564592 9.523587 8.696395 39 O 5.509792 5.822249 2.837338 4.073551 3.210146 40 H 6.448658 6.754724 3.061531 4.179285 3.386011 41 O 5.616713 7.044710 2.782892 3.129621 4.044289 42 H 5.292844 6.973154 3.605058 3.894799 4.875288 16 17 18 19 20 16 C 0.000000 17 C 2.400607 0.000000 18 C 1.388683 1.388768 0.000000 19 H 2.141543 3.854715 3.384937 0.000000 20 H 3.852855 2.139296 3.382816 4.278197 0.000000 21 H 1.083244 3.383295 2.145598 2.463851 4.936070 22 H 3.383868 1.083185 2.146633 4.937879 2.460308 23 H 2.148262 2.148055 1.083089 4.279437 4.277023 24 H 8.832393 7.777033 8.783386 8.208558 6.010152 25 H 8.749143 7.602859 8.562096 8.442886 6.151651 26 C 9.050263 8.727901 9.387143 7.964989 7.293905 27 C 9.458786 8.803116 9.583923 8.683552 7.350581 28 H 6.110394 5.647606 5.749985 6.932609 6.188753 29 H 8.117014 7.230922 7.934777 8.053165 6.369082 30 H 4.103561 3.906909 4.333571 3.768447 3.371700 31 H 9.755783 9.611433 10.179593 8.570375 8.272751 32 H 9.263668 8.885430 9.612941 8.072454 7.274204 33 H 9.563488 8.978339 9.675277 8.897200 7.731764 34 H 7.619299 7.648968 8.057467 6.624140 6.682113 35 H 7.211578 7.294108 7.763137 5.891296 6.068110 36 H 7.947171 7.142778 7.598517 8.393730 6.982462 37 H 3.761457 3.738285 3.680182 4.463243 4.423701 38 H 10.471718 9.721124 10.563616 9.679734 8.164114 39 O 5.211957 4.566361 5.415694 4.378643 2.816980 40 H 5.240307 4.630272 5.430001 4.486536 3.068976 41 O 4.495137 5.176983 5.362411 2.712624 4.372981 42 H 5.268518 6.032940 6.198602 3.331797 5.148645 21 22 23 24 25 21 H 0.000000 22 H 4.280282 0.000000 23 H 2.474332 2.475504 0.000000 24 H 9.756673 7.993560 9.674896 0.000000 25 H 9.636284 7.706626 9.329419 1.757548 0.000000 26 C 9.767169 9.226459 10.315607 2.853041 3.432895 27 C 10.240388 9.135763 10.442939 2.175053 2.220757 28 H 6.520405 5.725472 5.905797 7.454331 6.196166 29 H 8.857556 7.359374 8.555656 3.811841 2.261823 30 H 4.875252 4.575554 5.215802 5.081291 4.866922 31 H 10.398187 10.152818 11.095930 3.866178 4.311700 32 H 10.023455 9.390494 10.590741 2.715538 3.818726 33 H 10.286772 9.295941 10.468663 3.059698 2.466597 34 H 8.200524 8.246715 8.913202 4.112243 4.022461 35 H 7.853191 7.985431 8.737848 3.907579 4.504830 36 H 8.525096 7.140674 7.936191 6.171161 4.594082 37 H 4.246688 4.207492 4.116264 7.031876 6.300668 38 H 11.277635 10.005115 11.426564 2.443015 2.686935 39 O 6.155971 5.160757 6.460321 5.476782 6.369229 40 H 6.151637 5.206368 6.437056 6.368969 7.271939 41 O 5.082818 6.130756 6.407523 6.974720 7.752682 42 H 5.782415 6.987674 7.240470 6.906510 7.778334 26 27 28 29 30 26 C 0.000000 27 C 1.531175 0.000000 28 H 7.639642 7.233216 0.000000 29 H 4.235330 3.281425 4.271506 0.000000 30 H 5.128424 5.393265 4.283523 4.293177 0.000000 31 H 1.090037 2.186161 8.180050 4.853380 5.882472 32 H 1.092922 2.156504 8.427580 5.035162 5.516674 33 H 2.155784 1.093497 6.688156 2.734304 5.460704 34 H 2.182250 2.892335 6.008683 3.651628 3.760701 35 H 2.218398 3.419099 7.034600 4.817313 3.681620 36 H 6.482892 5.685167 2.470716 2.457950 4.948108 37 H 7.109315 7.123212 2.475988 4.946173 2.471557 38 H 2.188658 1.090316 8.179305 4.056540 6.432113 39 O 6.372853 6.870789 8.111681 7.191560 4.137677 40 H 7.310185 7.820729 8.760310 8.087942 4.881729 41 O 6.766901 7.690366 8.348558 8.061817 4.223562 42 H 6.371067 7.442521 8.711541 8.135262 4.538739 31 32 33 34 35 31 H 0.000000 32 H 1.760372 0.000000 33 H 2.475997 3.053657 0.000000 34 H 2.434358 3.059137 2.759582 0.000000 35 H 2.717715 2.440882 3.820908 1.769805 0.000000 36 H 6.978251 7.349560 4.984056 5.309066 6.622120 37 H 7.740927 7.698646 6.874971 5.396768 5.862468 38 H 2.593579 2.478562 1.762894 3.901127 4.298171 39 O 7.291689 5.990995 7.547037 6.270078 4.988315 40 H 8.214867 6.890890 8.505561 7.193922 5.881968 41 O 7.409794 6.530535 8.204367 6.108729 4.753416 42 H 6.914506 6.096900 7.975392 5.793437 4.326002 36 37 38 39 40 36 H 0.000000 37 H 4.285709 0.000000 38 H 6.460469 8.170623 0.000000 39 O 8.517278 6.169262 7.562103 0.000000 40 H 9.312652 6.727450 8.490708 0.960176 0.000000 41 O 9.149953 6.061820 8.525361 2.692870 2.846138 42 H 9.365279 6.506579 8.246921 3.238727 3.503785 41 42 41 O 0.000000 42 H 0.960304 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3521160 0.1850105 0.1356200 Leave Link 202 at Tue Feb 27 23:47:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.3675299015 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029941493 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.3645357523 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3658 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.36D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.07% GePol: Cavity surface area = 407.917 Ang**2 GePol: Cavity volume = 510.309 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157346337 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.3488011186 Hartrees. Leave Link 301 at Tue Feb 27 23:47:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43576 LenP2D= 93688. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 23:47:56 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 23:47:57 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000287 -0.000121 -0.000005 Rot= 1.000000 0.000012 -0.000012 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.44381395323 Leave Link 401 at Tue Feb 27 23:48:05 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 6.92D-15 for 1912 1322. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-12 for 1493 1461. E= -1478.99489568896 DIIS: error= 6.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99489568896 IErMin= 1 ErrMin= 6.62D-04 ErrMax= 6.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 8.87D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.700 Goal= None Shift= 0.000 RMSDP=8.08D-05 MaxDP=5.69D-03 OVMax= 1.81D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.05D-05 CP: 9.99D-01 E= -1478.99610988074 Delta-E= -0.001214191784 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99610988074 IErMin= 2 ErrMin= 2.13D-04 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 8.87D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: 0.139D+00 0.861D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.139D+00 0.861D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=2.52D-03 DE=-1.21D-03 OVMax= 7.00D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.92D-05 CP: 9.99D-01 1.01D+00 E= -1478.99615696332 Delta-E= -0.000047082572 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99615696332 IErMin= 2 ErrMin= 2.13D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: -0.727D-01 0.517D+00 0.556D+00 Coeff-En: 0.000D+00 0.377D+00 0.623D+00 Coeff: -0.725D-01 0.516D+00 0.556D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=1.76D-03 DE=-4.71D-05 OVMax= 2.56D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 9.99D-01 1.19D+00 6.80D-01 E= -1478.99626030695 Delta-E= -0.000103343638 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99626030695 IErMin= 4 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.44D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.271D-01 0.104D+00 0.886D+00 Coeff: -0.171D-01 0.271D-01 0.104D+00 0.886D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=5.25D-06 MaxDP=4.25D-04 DE=-1.03D-04 OVMax= 1.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.70D-06 CP: 9.99D-01 1.21D+00 7.79D-01 1.13D+00 E= -1478.99626287733 Delta-E= -0.000002570378 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99626287733 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-03-0.430D-01-0.214D-01 0.320D+00 0.744D+00 Coeff: 0.772D-03-0.430D-01-0.214D-01 0.320D+00 0.744D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=1.10D-04 DE=-2.57D-06 OVMax= 2.52D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 9.99D-01 1.22D+00 7.94D-01 1.23D+00 1.04D+00 E= -1478.99626333355 Delta-E= -0.000000456217 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99626333355 IErMin= 6 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-08 BMatP= 3.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.195D-01-0.230D-01 0.564D-02 0.284D+00 0.750D+00 Coeff: 0.253D-02-0.195D-01-0.230D-01 0.564D-02 0.284D+00 0.750D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=7.43D-07 MaxDP=4.89D-05 DE=-4.56D-07 OVMax= 1.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.27D-07 CP: 9.99D-01 1.22D+00 7.98D-01 1.26D+00 1.11D+00 CP: 9.79D-01 E= -1478.99626339196 Delta-E= -0.000000058412 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99626339196 IErMin= 7 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.842D-03-0.369D-02-0.717D-02-0.221D-01 0.466D-01 0.284D+00 Coeff-Com: 0.701D+00 Coeff: 0.842D-03-0.369D-02-0.717D-02-0.221D-01 0.466D-01 0.284D+00 Coeff: 0.701D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=1.02D-05 DE=-5.84D-08 OVMax= 3.76D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 9.99D-01 1.22D+00 7.98D-01 1.26D+00 1.12D+00 CP: 1.04D+00 1.02D+00 E= -1478.99626339728 Delta-E= -0.000000005322 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99626339728 IErMin= 8 ErrMin= 9.08D-07 ErrMax= 9.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 4.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-04 0.153D-02 0.406D-03-0.107D-01-0.240D-01 0.885D-02 Coeff-Com: 0.282D+00 0.742D+00 Coeff: -0.391D-04 0.153D-02 0.406D-03-0.107D-01-0.240D-01 0.885D-02 Coeff: 0.282D+00 0.742D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=6.84D-08 MaxDP=4.22D-06 DE=-5.32D-09 OVMax= 1.44D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 9.99D-01 1.22D+00 7.97D-01 1.26D+00 1.13D+00 CP: 1.05D+00 1.10D+00 1.15D+00 E= -1478.99626339822 Delta-E= -0.000000000936 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.99626339822 IErMin= 9 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 6.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.107D-02 0.102D-02-0.187D-02-0.159D-01-0.296D-01 Coeff-Com: 0.332D-01 0.298D+00 0.714D+00 Coeff: -0.114D-03 0.107D-02 0.102D-02-0.187D-02-0.159D-01-0.296D-01 Coeff: 0.332D-01 0.298D+00 0.714D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=1.97D-06 DE=-9.36D-10 OVMax= 5.54D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 9.99D-01 1.22D+00 7.97D-01 1.26D+00 1.13D+00 CP: 1.06D+00 1.13D+00 1.24D+00 1.08D+00 E= -1478.99626339825 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 7.63D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1478.99626339825 IErMin=10 ErrMin= 7.63D-08 ErrMax= 7.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-12 BMatP= 6.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-04 0.187D-03 0.300D-03 0.491D-03-0.313D-02-0.107D-01 Coeff-Com: -0.165D-01 0.253D-01 0.239D+00 0.765D+00 Coeff: -0.301D-04 0.187D-03 0.300D-03 0.491D-03-0.313D-02-0.107D-01 Coeff: -0.165D-01 0.253D-01 0.239D+00 0.765D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=7.86D-09 MaxDP=7.32D-07 DE=-3.41D-11 OVMax= 1.75D-06 Error on total polarization charges = 0.00893 SCF Done: E(RM062X) = -1478.99626340 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0035 KE= 1.473824655354D+03 PE=-7.414843590654D+03 EE= 2.494673870783D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.87 (included in total energy above) Leave Link 502 at Wed Feb 28 00:06:43 2018, MaxMem= 3087007744 cpu: 13343.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 00:06:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51877643D+02 Leave Link 801 at Wed Feb 28 00:06:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 00:06:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 00:06:45 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 00:06:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 00:06:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43576 LenP2D= 93688. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 00:07:09 2018, MaxMem= 3087007744 cpu: 264.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 00:07:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 00:11:25 2018, MaxMem= 3087007744 cpu: 3057.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.20583625D+00-7.41971298D-01 2.26252846D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002923490 0.014318567 -0.006589235 2 6 0.004143653 -0.005428469 0.000402732 3 6 0.000183707 -0.000557012 0.002528336 4 6 0.003459001 -0.000666506 0.001663518 5 6 0.000144170 0.000771082 0.001791950 6 6 0.000083222 -0.000089082 0.000435425 7 6 0.000154536 -0.000002977 0.001142740 8 8 0.021623006 0.007182573 -0.006088951 9 14 -0.013911769 0.015469336 0.001478105 10 1 -0.036726931 -0.010082206 -0.001087661 11 6 0.003807208 -0.004947066 0.003646869 12 6 0.003150684 -0.003690874 0.001305476 13 6 0.001764162 -0.001684095 0.000353477 14 6 -0.000038487 -0.000651728 -0.000359111 15 6 0.000607387 0.000106991 -0.000529838 16 6 -0.000042042 0.000089266 -0.000444705 17 6 -0.000150063 -0.000081619 -0.000582650 18 6 0.000090370 -0.000120908 -0.000613991 19 1 -0.000037922 -0.000099280 0.000134367 20 1 0.000166598 -0.000008491 0.000142063 21 1 0.000022348 -0.000018864 -0.000089862 22 1 0.000040700 -0.000042691 -0.000110140 23 1 0.000053133 -0.000042362 -0.000042963 24 1 0.000127539 -0.000109555 0.000283227 25 1 0.000617612 -0.000300230 -0.000072921 26 6 0.000901940 -0.000383239 0.000244046 27 6 0.001692500 0.000844013 -0.000873780 28 1 -0.000055251 -0.000012303 0.000086739 29 1 -0.000073466 -0.000236658 0.000009283 30 1 -0.000009482 0.000003871 0.000988019 31 1 0.000191210 0.000008998 -0.000300494 32 1 -0.000076336 0.000133359 0.000110206 33 1 -0.000059799 -0.000050486 -0.000015682 34 1 0.000395890 -0.001114091 -0.000341018 35 1 0.000807678 -0.001237706 -0.000485523 36 1 -0.000035519 0.000046093 0.000274031 37 1 0.000013553 -0.000005779 0.000109627 38 1 0.000221311 -0.000535455 -0.000239466 39 8 0.001996878 -0.003785984 0.000660668 40 1 0.000357806 0.000199953 0.000005934 41 8 0.008425863 -0.003189413 0.001916316 42 1 -0.001103112 0.000001031 -0.000845160 ------------------------------------------------------------------- Cartesian Forces: Max 0.036726931 RMS 0.004860903 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 00:11:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 300 Point Number: 10 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.999001 -0.458523 -1.037154 2 6 1.922356 -0.509467 0.759440 3 6 3.067301 -0.581301 1.545951 4 6 0.659538 -0.488397 1.356536 5 6 2.954944 -0.636050 2.925449 6 6 0.555944 -0.542248 2.738123 7 6 1.700183 -0.615464 3.520648 8 8 -0.692552 -0.386559 -1.479918 9 14 -2.028612 0.476291 -1.472222 10 1 0.436213 0.019746 -1.481743 11 6 1.948886 -2.140401 -1.753485 12 6 3.677305 -0.035845 -1.633436 13 6 -2.599580 0.985813 0.246475 14 6 -3.529143 0.235974 0.972709 15 6 -2.051495 2.111580 0.870967 16 6 -3.893205 0.588588 2.267093 17 6 -2.407793 2.471660 2.164629 18 6 -3.331265 1.708064 2.866623 19 1 -3.982834 -0.633705 0.510911 20 1 -1.332908 2.720212 0.331753 21 1 -4.619631 -0.006620 2.806954 22 1 -1.968392 3.348713 2.623971 23 1 -3.615512 1.987384 3.873730 24 1 3.554035 0.640181 -2.481287 25 1 4.268553 0.486165 -0.882939 26 6 3.126842 -2.169268 -2.734949 27 6 4.268186 -1.376965 -2.091454 28 1 1.615985 -0.655270 4.599167 29 1 4.049478 -0.599667 1.089069 30 1 -0.226302 -0.438687 0.738125 31 1 3.421179 -3.193350 -2.964737 32 1 2.838178 -1.691675 -3.674660 33 1 4.646885 -1.927042 -1.225579 34 1 2.071196 -2.882129 -0.963041 35 1 0.973276 -2.281757 -2.214574 36 1 3.846288 -0.694243 3.536780 37 1 -0.422726 -0.521890 3.200459 38 1 5.101646 -1.226662 -2.778144 39 8 -1.778689 1.877458 -2.318987 40 1 -2.563646 2.411451 -2.462627 41 8 -3.346584 -0.301411 -2.105019 42 1 -3.142596 -1.036821 -2.687896 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.11484 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. Point Number 11 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 00:11:25 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.998884 -0.457803 -1.037479 2 6 0 1.922876 -0.510156 0.759488 3 6 0 3.067321 -0.581369 1.546269 4 6 0 0.659974 -0.488481 1.356749 5 6 0 2.954961 -0.635953 2.925674 6 6 0 0.555952 -0.542260 2.738179 7 6 0 1.700202 -0.615465 3.520792 8 8 0 -0.690558 -0.385922 -1.480488 9 14 0 -2.029381 0.477136 -1.472139 10 1 0 0.381145 0.004836 -1.483505 11 6 0 1.949351 -2.141013 -1.753032 12 6 0 3.677724 -0.036334 -1.633252 13 6 0 -2.599354 0.985598 0.246519 14 6 0 -3.529148 0.235892 0.972663 15 6 0 -2.051417 2.111594 0.870899 16 6 0 -3.893210 0.588599 2.267036 17 6 0 -2.407812 2.471650 2.164554 18 6 0 -3.331253 1.708048 2.866545 19 1 0 -3.982893 -0.633857 0.511116 20 1 0 -1.332651 2.720201 0.331971 21 1 0 -4.619597 -0.006649 2.806816 22 1 0 -1.968329 3.348648 2.623803 23 1 0 -3.615431 1.987319 3.873666 24 1 0 3.554209 0.639995 -2.480833 25 1 0 4.269537 0.485697 -0.883064 26 6 0 3.126953 -2.169314 -2.734918 27 6 0 4.268409 -1.376860 -2.091567 28 1 0 1.615901 -0.655290 4.599297 29 1 0 4.049362 -0.600027 1.089078 30 1 0 -0.226318 -0.438679 0.739624 31 1 0 3.421455 -3.193338 -2.965184 32 1 0 2.838064 -1.691473 -3.674495 33 1 0 4.646799 -1.927129 -1.225610 34 1 0 2.071774 -2.883798 -0.963557 35 1 0 0.974497 -2.283637 -2.215332 36 1 0 3.846233 -0.694176 3.537192 37 1 0 -0.422706 -0.521900 3.200627 38 1 0 5.101986 -1.227498 -2.778515 39 8 0 -1.778495 1.877091 -2.318922 40 1 0 -2.563094 2.411746 -2.462618 41 8 0 -3.345776 -0.301713 -2.104838 42 1 0 -3.144289 -1.036824 -2.689178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.799336 0.000000 3 C 2.798676 1.390630 0.000000 4 C 2.743346 1.397180 2.416582 0.000000 5 C 4.080736 2.402787 1.385049 2.783925 0.000000 6 C 4.042868 2.405146 2.780135 1.386384 2.408148 7 C 4.570766 2.772268 2.401857 2.404430 1.388887 8 O 2.726632 3.444266 4.829194 3.143942 5.724211 9 Si 4.158119 4.644915 6.017275 4.020902 6.739688 10 H 1.740705 2.770049 4.091297 2.896230 5.145484 11 C 1.829663 2.995522 3.816770 3.750212 5.016647 12 C 1.830597 3.004864 3.283141 4.272161 4.654647 13 C 4.987569 4.790718 6.021291 3.745495 6.376340 14 C 5.922923 5.506958 6.671607 4.268604 6.827740 15 C 5.162233 4.762457 5.823200 3.787886 6.069180 16 C 6.836048 6.107931 7.094880 4.766572 6.987903 17 C 6.184956 5.442447 6.299229 4.338921 6.244664 18 C 6.952890 6.079966 6.922883 4.799387 6.709272 19 H 6.181488 5.912283 7.125995 4.721487 7.346013 20 H 4.803564 4.606130 5.633351 3.913613 6.031143 21 H 7.667232 6.873793 7.810762 5.496247 7.601585 22 H 6.605516 5.788568 6.477954 4.820473 6.340896 23 H 7.849745 6.827029 7.528221 5.544686 7.137948 24 H 2.389030 3.805756 4.236313 4.937316 5.587258 25 H 2.463717 3.032577 2.913008 4.358294 4.182427 26 C 2.661411 4.051355 4.566584 5.064871 5.867118 27 C 2.665804 3.792258 3.912706 5.069606 5.238969 28 H 5.653223 3.854793 3.381282 3.384634 2.143472 29 H 2.957521 2.153752 1.083409 3.401770 2.138244 30 H 2.847804 2.150474 3.393980 1.081128 3.865006 31 H 3.636332 4.828912 5.225037 5.798373 6.438947 32 H 3.029855 4.679026 5.342403 5.612903 6.685059 33 H 3.034101 3.656253 3.462533 4.963170 4.665041 34 H 2.428216 2.936875 3.548454 3.621401 4.578094 35 H 2.402161 3.590851 4.628960 4.010146 5.750395 36 H 4.939250 3.383609 2.140842 3.866380 1.082456 37 H 4.881573 3.385417 3.862735 2.138504 3.390758 38 H 3.640451 4.810280 4.822977 6.113757 6.123513 39 O 4.621949 5.373611 6.668257 5.005258 7.498451 40 H 5.574672 6.248472 7.532031 5.778152 8.292834 41 O 5.452431 6.000542 7.384891 5.297499 8.069514 42 H 5.432826 6.151978 7.531969 5.580557 8.299886 6 7 8 9 10 6 C 0.000000 7 C 1.388218 0.000000 8 O 4.401747 5.548083 0.000000 9 Si 5.044788 6.327157 1.592918 0.000000 10 H 4.260574 5.212262 1.140722 2.456386 0.000000 11 C 4.966743 5.495688 3.181783 4.771154 2.671438 12 C 5.395445 5.550690 4.384910 5.732422 3.300236 13 C 4.301008 5.636528 2.916698 1.880741 3.583051 14 C 4.517810 5.879104 3.802919 2.878290 4.623477 15 C 4.162698 5.341669 3.690332 2.856880 3.987357 16 C 4.614744 5.857298 5.024999 4.179439 5.716419 17 C 4.265747 5.314644 4.939738 4.164953 5.212657 18 C 4.493409 5.580528 5.500426 4.694059 5.967057 19 H 5.056610 6.430867 3.855831 2.997301 4.840585 20 H 4.472171 5.522087 3.653121 2.961686 3.688667 21 H 5.203643 6.389075 5.827708 5.025209 6.588962 22 H 4.639423 5.475117 5.694289 5.002604 5.794057 23 H 5.008846 5.929162 6.546306 5.777009 6.971523 24 H 6.133951 6.405703 4.480094 5.676308 3.386211 25 H 5.287798 5.216128 5.071408 6.326409 3.963754 26 C 6.261959 6.601815 4.396301 5.931786 3.719196 27 C 6.148604 6.218841 5.093793 6.594176 4.170089 28 H 2.144768 1.082528 6.508157 7.171667 6.241865 29 H 3.863519 3.381127 5.395864 6.683653 4.521046 30 H 2.148696 3.387864 2.268745 2.996940 2.346918 31 H 6.911416 7.188604 5.195629 6.738930 4.654801 32 H 6.902978 7.363741 4.355376 5.765871 3.703289 33 H 5.862125 5.738573 5.561264 7.100186 4.689862 34 H 4.635015 5.039125 3.759931 5.326726 3.387149 35 H 5.267337 6.017687 2.629396 4.146985 2.474822 36 H 3.389314 2.147537 6.771604 7.809495 6.140266 37 H 1.082610 2.148952 4.690744 5.041252 4.781708 38 H 7.181218 7.185262 5.995556 7.447738 5.047974 39 O 6.072657 7.239918 2.647225 1.655252 2.977802 40 H 6.745583 7.946125 3.506839 2.237994 3.926885 41 O 6.223838 7.563600 2.728935 1.655237 3.790774 42 H 6.587304 7.887354 2.811654 2.239705 3.868771 11 12 13 14 15 11 C 0.000000 12 C 2.726040 0.000000 13 C 5.870657 6.631711 0.000000 14 C 6.564528 7.668371 1.397806 0.000000 15 C 6.401236 6.611160 1.399268 2.390043 0.000000 16 C 7.599161 8.539429 2.431905 1.390088 2.767835 17 C 7.457145 7.599149 2.433906 2.770671 1.389317 18 C 8.002533 8.509807 2.814631 2.406906 2.404877 19 H 6.526055 7.977493 2.146352 1.084146 3.376024 20 H 6.224964 6.046855 2.149577 3.377407 1.085113 21 H 8.276400 9.410666 3.408968 2.147563 3.851010 22 H 8.039980 7.839550 3.410817 3.853787 2.147063 23 H 8.925785 9.360098 3.897698 3.389802 3.387948 24 H 3.292305 1.091362 6.739750 7.890747 6.694981 25 H 3.611055 1.088826 6.979077 8.020325 6.758283 26 C 1.533509 2.463050 7.185612 7.989671 7.625195 27 C 2.465070 1.534917 7.629812 8.531844 7.802931 28 H 6.532277 6.593853 6.277544 6.357531 5.916572 29 H 3.855161 2.804808 6.886910 7.625360 6.679820 30 H 3.720862 4.586281 2.811230 3.379058 3.138808 31 H 2.178025 3.436042 8.001793 8.693511 8.532888 32 H 2.164237 2.758838 7.218489 8.114937 7.683161 33 H 2.756837 2.163419 7.947193 8.738259 8.097699 34 H 1.090865 3.337007 6.185139 6.697144 6.732004 35 H 1.088302 3.563232 5.433325 6.065818 6.164336 36 H 5.803273 5.214849 7.429385 7.863719 7.054342 37 H 5.725986 6.357334 3.967002 3.897186 3.875000 38 H 3.438784 2.181518 8.565002 9.524144 8.697065 39 O 5.510192 5.822514 2.837262 4.073432 3.210052 40 H 6.449286 6.754906 3.061803 4.179565 3.385889 41 O 5.616507 7.044315 2.782660 3.129482 4.044061 42 H 5.295353 6.975373 3.606309 3.895767 4.876582 16 17 18 19 20 16 C 0.000000 17 C 2.400582 0.000000 18 C 1.388659 1.388749 0.000000 19 H 2.141423 3.854725 3.384848 0.000000 20 H 3.852877 2.139184 3.382740 4.278502 0.000000 21 H 1.083200 3.383262 2.145597 2.463538 4.936050 22 H 3.383832 1.083135 2.146638 4.937839 2.459985 23 H 2.148217 2.148018 1.083070 4.279290 4.276891 24 H 8.832268 7.776907 8.783210 8.208676 6.010036 25 H 8.750095 7.603879 8.563044 8.443917 6.152547 26 C 9.050321 8.727943 9.387158 7.965191 7.293917 27 C 9.458989 8.803268 9.584070 8.683893 7.350601 28 H 6.110402 5.647653 5.749968 6.932544 6.188536 29 H 8.116949 7.230971 7.934738 8.053092 6.368924 30 H 4.102972 3.906322 4.332765 3.768575 3.371747 31 H 9.756203 9.611798 10.179967 8.570880 8.273011 32 H 9.263400 8.885117 9.612618 8.072382 7.273892 33 H 9.563431 8.978307 9.675203 8.897210 7.731595 34 H 7.620716 7.650660 8.058997 6.625397 6.683810 35 H 7.213594 7.296312 7.765211 5.893302 6.070427 36 H 7.947188 7.142805 7.598471 8.393806 6.982282 37 H 3.761543 3.738373 3.680207 4.463287 4.423620 38 H 10.472314 9.721867 10.564263 9.680346 8.164803 39 O 5.211836 4.566300 5.415598 4.378737 2.817240 40 H 5.240487 4.630165 5.430032 4.487162 3.069017 41 O 4.495066 5.176778 5.362276 2.712832 4.372948 42 H 5.269434 6.034112 6.199624 3.332795 5.150205 21 22 23 24 25 21 H 0.000000 22 H 4.280273 0.000000 23 H 2.474354 2.475544 0.000000 24 H 9.756460 7.993281 9.674641 0.000000 25 H 9.637133 7.707501 9.330277 1.757375 0.000000 26 C 9.767138 9.226358 10.315556 2.852949 3.432775 27 C 10.240522 9.135757 10.443018 2.174699 2.220271 28 H 6.520365 5.725452 5.905654 7.454063 6.196767 29 H 8.857402 7.359349 8.555544 3.811443 2.261995 30 H 4.874508 4.574776 5.214764 5.082054 4.868296 31 H 10.398534 10.153036 11.096253 3.866090 4.311585 32 H 10.023111 9.390037 10.590365 2.715407 3.818543 33 H 10.286632 9.295791 10.468522 3.059324 2.466049 34 H 8.201716 8.248332 8.914640 4.113010 4.023697 35 H 7.854969 7.987496 8.739816 3.908072 4.505711 36 H 8.525047 7.140577 7.935998 6.171055 4.594557 37 H 4.246701 4.207472 4.116145 7.031703 6.301502 38 H 11.278102 10.005774 11.427157 2.443718 2.687145 39 O 6.155772 5.160625 6.460234 5.476710 6.369956 40 H 6.151812 5.206075 6.437084 6.368739 7.272516 41 O 5.082719 6.130461 6.407409 6.974094 7.752789 42 H 5.783057 6.988778 7.241431 6.908329 7.781062 26 27 28 29 30 26 C 0.000000 27 C 1.531276 0.000000 28 H 7.639781 7.233542 0.000000 29 H 4.235143 3.281456 4.271584 0.000000 30 H 5.129519 5.394294 4.282262 4.292970 0.000000 31 H 1.090128 2.186350 8.180654 4.853511 5.883877 32 H 1.092975 2.156509 8.427515 5.034891 5.517643 33 H 2.155597 1.093552 6.688308 2.734211 5.461218 34 H 2.182111 2.892831 6.009943 3.652365 3.763066 35 H 2.217229 3.418687 7.035772 4.817515 3.684779 36 H 6.483268 5.685703 2.470620 2.458331 4.947458 37 H 7.109483 7.123541 2.475881 4.946123 2.470229 38 H 2.188532 1.090439 8.179996 4.057094 6.433535 39 O 6.372586 6.870585 8.111512 7.191278 4.138447 40 H 7.310054 7.820528 8.760215 8.087638 4.882602 41 O 6.766177 7.689729 8.347975 8.060903 4.223830 42 H 6.372841 7.444519 8.713601 8.137236 4.541917 31 32 33 34 35 31 H 0.000000 32 H 1.760416 0.000000 33 H 2.476060 3.053538 0.000000 34 H 2.433920 3.059089 2.759464 0.000000 35 H 2.716144 2.439815 3.820006 1.769505 0.000000 36 H 6.979051 7.349792 4.984512 5.310358 6.623050 37 H 7.741537 7.698560 6.875036 5.398280 5.864171 38 H 2.592981 2.478587 1.763007 3.901229 4.297531 39 O 7.291528 5.990396 7.546643 6.271175 4.990125 40 H 8.214887 6.890396 8.505209 7.195274 5.884074 41 O 7.409258 6.529558 8.203430 6.108971 4.754470 42 H 6.916338 6.098193 7.977200 5.796239 4.329373 36 37 38 39 40 36 H 0.000000 37 H 4.285650 0.000000 38 H 6.461386 8.171306 0.000000 39 O 8.517221 6.169177 7.562454 0.000000 40 H 9.312570 6.727547 8.491015 0.960261 0.000000 41 O 9.149401 6.061418 8.524998 2.692469 2.846657 42 H 9.367630 6.508607 8.248963 3.239350 3.504534 41 42 41 O 0.000000 42 H 0.960436 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3521018 0.1850085 0.1356154 Leave Link 202 at Wed Feb 28 00:11:26 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.4200827027 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029923427 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.4170903601 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3660 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.15% GePol: Cavity surface area = 407.915 Ang**2 GePol: Cavity volume = 510.303 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157358125 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.4013545475 Hartrees. Leave Link 301 at Wed Feb 28 00:11:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43575 LenP2D= 93685. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 00:11:29 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 00:11:29 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000290 -0.000115 -0.000010 Rot= 1.000000 0.000011 -0.000012 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.44438528471 Leave Link 401 at Wed Feb 28 00:11:38 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 1461 1224. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 2319. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-12 for 1544 1461. E= -1478.99928400830 DIIS: error= 6.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99928400830 IErMin= 1 ErrMin= 6.28D-04 ErrMax= 6.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.697 Goal= None Shift= 0.000 RMSDP=8.09D-05 MaxDP=5.77D-03 OVMax= 1.80D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.06D-05 CP: 9.99D-01 E= -1479.00053781544 Delta-E= -0.001253807135 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00053781544 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: 0.166D+00 0.834D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.166D+00 0.834D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=2.58D-03 DE=-1.25D-03 OVMax= 6.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 9.99D-01 9.79D-01 E= -1479.00058960758 Delta-E= -0.000051792144 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00058960758 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: -0.589D-01 0.491D+00 0.568D+00 Coeff-En: 0.000D+00 0.383D+00 0.617D+00 Coeff: -0.587D-01 0.491D+00 0.568D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=1.73D-03 DE=-5.18D-05 OVMax= 1.78D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 9.99D-01 1.15D+00 6.81D-01 E= -1479.00069708594 Delta-E= -0.000107478357 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00069708594 IErMin= 4 ErrMin= 3.05D-05 ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 1.52D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.388D-01 0.114D+00 0.863D+00 Coeff: -0.163D-01 0.388D-01 0.114D+00 0.863D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=3.28D-04 DE=-1.07D-04 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.43D-06 CP: 9.99D-01 1.17D+00 7.73D-01 1.12D+00 E= -1479.00069926483 Delta-E= -0.000002178894 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00069926483 IErMin= 5 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-03-0.327D-01-0.129D-01 0.309D+00 0.738D+00 Coeff: -0.662D-03-0.327D-01-0.129D-01 0.309D+00 0.738D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=9.61D-05 DE=-2.18D-06 OVMax= 2.26D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 9.99D-01 1.18D+00 7.87D-01 1.21D+00 1.04D+00 E= -1479.00069963961 Delta-E= -0.000000374777 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00069963961 IErMin= 6 ErrMin= 4.61D-06 ErrMax= 4.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 3.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.174D-01-0.211D-01-0.648D-03 0.287D+00 0.750D+00 Coeff: 0.196D-02-0.174D-01-0.211D-01-0.648D-03 0.287D+00 0.750D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=7.08D-07 MaxDP=4.81D-05 DE=-3.75D-07 OVMax= 1.24D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 9.99D-01 1.18D+00 7.92D-01 1.24D+00 1.11D+00 CP: 9.75D-01 E= -1479.00069969336 Delta-E= -0.000000053749 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00069969336 IErMin= 7 ErrMin= 2.25D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.688D-03-0.332D-02-0.661D-02-0.235D-01 0.440D-01 0.274D+00 Coeff-Com: 0.715D+00 Coeff: 0.688D-03-0.332D-02-0.661D-02-0.235D-01 0.440D-01 0.274D+00 Coeff: 0.715D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.01D-05 DE=-5.37D-08 OVMax= 3.74D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 9.99D-01 1.18D+00 7.92D-01 1.24D+00 1.13D+00 CP: 1.04D+00 1.04D+00 E= -1479.00069969802 Delta-E= -0.000000004662 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00069969802 IErMin= 8 ErrMin= 7.81D-07 ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-10 BMatP= 3.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-04 0.140D-02 0.393D-03-0.107D-01-0.261D-01 0.507D-02 Coeff-Com: 0.296D+00 0.734D+00 Coeff: -0.232D-04 0.140D-02 0.393D-03-0.107D-01-0.261D-01 0.507D-02 Coeff: 0.296D+00 0.734D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=3.90D-06 DE=-4.66D-09 OVMax= 1.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.84D-08 CP: 9.99D-01 1.18D+00 7.92D-01 1.24D+00 1.13D+00 CP: 1.06D+00 1.11D+00 1.15D+00 E= -1479.00069969872 Delta-E= -0.000000000699 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1479.00069969872 IErMin= 9 ErrMin= 2.54D-07 ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-11 BMatP= 6.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-04 0.973D-03 0.952D-03-0.166D-02-0.162D-01-0.295D-01 Coeff-Com: 0.375D-01 0.292D+00 0.716D+00 Coeff: -0.889D-04 0.973D-03 0.952D-03-0.166D-02-0.162D-01-0.295D-01 Coeff: 0.375D-01 0.292D+00 0.716D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=1.93D-06 DE=-6.99D-10 OVMax= 5.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 9.99D-01 1.18D+00 7.91D-01 1.24D+00 1.13D+00 CP: 1.06D+00 1.14D+00 1.25D+00 1.10D+00 E= -1479.00069969890 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1479.00069969890 IErMin=10 ErrMin= 6.64D-08 ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-12 BMatP= 6.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-04 0.166D-03 0.279D-03 0.576D-03-0.299D-02-0.104D-01 Coeff-Com: -0.176D-01 0.216D-01 0.247D+00 0.761D+00 Coeff: -0.239D-04 0.166D-03 0.279D-03 0.576D-03-0.299D-02-0.104D-01 Coeff: -0.176D-01 0.216D-01 0.247D+00 0.761D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=8.12D-09 MaxDP=7.91D-07 DE=-1.82D-10 OVMax= 1.81D-06 Error on total polarization charges = 0.00898 SCF Done: E(RM062X) = -1479.00069970 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0035 KE= 1.473858942873D+03 PE=-7.414911258940D+03 EE= 2.494650261821D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.87 (included in total energy above) Leave Link 502 at Wed Feb 28 00:30:16 2018, MaxMem= 3087007744 cpu: 13347.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 00:30:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55019865D+02 Leave Link 801 at Wed Feb 28 00:30:16 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 00:30:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 00:30:17 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 00:30:17 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 00:30:17 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43575 LenP2D= 93685. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 00:30:39 2018, MaxMem= 3087007744 cpu: 263.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 00:30:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 00:34:54 2018, MaxMem= 3087007744 cpu: 3050.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.92175503D+00-6.91336812D-01 2.00450566D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001958634 0.016768173 -0.007413581 2 6 0.004599174 -0.006189253 0.000354626 3 6 0.000173642 -0.000594310 0.002846822 4 6 0.003901658 -0.000765594 0.001945308 5 6 0.000144030 0.000886676 0.002003582 6 6 0.000063938 -0.000107217 0.000503287 7 6 0.000164712 -0.000008421 0.001290716 8 8 0.019029865 0.005811289 -0.006700730 9 14 -0.016402050 0.017675907 0.001817563 10 1 -0.037096228 -0.009266424 -0.001621006 11 6 0.004010593 -0.005350256 0.003994009 12 6 0.003886273 -0.004554990 0.001799639 13 6 0.002052788 -0.001944698 0.000395267 14 6 -0.000050991 -0.000754745 -0.000411444 15 6 0.000701064 0.000135209 -0.000609744 16 6 -0.000045585 0.000103112 -0.000520305 17 6 -0.000176063 -0.000097938 -0.000673899 18 6 0.000105708 -0.000140552 -0.000698449 19 1 -0.000045170 -0.000116233 0.000155218 20 1 0.000195644 -0.000007770 0.000164629 21 1 0.000024181 -0.000023308 -0.000103503 22 1 0.000048350 -0.000047371 -0.000126154 23 1 0.000061681 -0.000049290 -0.000047604 24 1 0.000118451 -0.000151695 0.000352278 25 1 0.000774181 -0.000360258 -0.000104543 26 6 0.000968549 -0.000396078 0.000283072 27 6 0.002068574 0.000890953 -0.001038864 28 1 -0.000062212 -0.000014908 0.000098460 29 1 -0.000090152 -0.000271648 0.000004730 30 1 -0.000029794 0.000014404 0.001097369 31 1 0.000197252 0.000010674 -0.000330097 32 1 -0.000086525 0.000151210 0.000124216 33 1 -0.000060916 -0.000074912 -0.000028533 34 1 0.000418634 -0.001232334 -0.000381056 35 1 0.000904335 -0.001414033 -0.000585006 36 1 -0.000042685 0.000049627 0.000305558 37 1 0.000014673 -0.000007659 0.000127190 38 1 0.000256946 -0.000646556 -0.000285165 39 8 0.002378716 -0.004495062 0.000801694 40 1 0.000419183 0.000217667 0.000005805 41 8 0.009755545 -0.003641138 0.002158311 42 1 -0.001291337 0.000009751 -0.000949667 ------------------------------------------------------------------- Cartesian Forces: Max 0.037096228 RMS 0.005034315 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 00:34:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 300 Point Number: 11 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.998884 -0.457803 -1.037479 2 6 1.922876 -0.510156 0.759488 3 6 3.067321 -0.581369 1.546269 4 6 0.659974 -0.488481 1.356749 5 6 2.954961 -0.635953 2.925674 6 6 0.555952 -0.542260 2.738179 7 6 1.700202 -0.615465 3.520792 8 8 -0.690558 -0.385922 -1.480488 9 14 -2.029381 0.477136 -1.472139 10 1 0.381145 0.004836 -1.483505 11 6 1.949351 -2.141013 -1.753032 12 6 3.677724 -0.036334 -1.633252 13 6 -2.599354 0.985598 0.246519 14 6 -3.529148 0.235892 0.972663 15 6 -2.051417 2.111594 0.870899 16 6 -3.893210 0.588599 2.267036 17 6 -2.407812 2.471650 2.164554 18 6 -3.331253 1.708048 2.866545 19 1 -3.982893 -0.633857 0.511116 20 1 -1.332651 2.720201 0.331971 21 1 -4.619597 -0.006649 2.806816 22 1 -1.968329 3.348648 2.623803 23 1 -3.615431 1.987319 3.873666 24 1 3.554209 0.639995 -2.480833 25 1 4.269537 0.485697 -0.883064 26 6 3.126953 -2.169314 -2.734918 27 6 4.268409 -1.376860 -2.091567 28 1 1.615901 -0.655290 4.599297 29 1 4.049362 -0.600027 1.089078 30 1 -0.226318 -0.438679 0.739624 31 1 3.421455 -3.193338 -2.965184 32 1 2.838064 -1.691473 -3.674495 33 1 4.646799 -1.927129 -1.225610 34 1 2.071774 -2.883798 -0.963557 35 1 0.974497 -2.283637 -2.215332 36 1 3.846233 -0.694176 3.537192 37 1 -0.422706 -0.521900 3.200627 38 1 5.101986 -1.227498 -2.778515 39 8 -1.778495 1.877091 -2.318922 40 1 -2.563094 2.411746 -2.462618 41 8 -3.345776 -0.301713 -2.104838 42 1 -3.144289 -1.036824 -2.689178 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.22635 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. Point Number 12 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 00:34:54 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.998805 -0.456932 -1.037860 2 6 0 1.923472 -0.510970 0.759530 3 6 0 3.067344 -0.581446 1.546641 4 6 0 0.660485 -0.488582 1.357007 5 6 0 2.954979 -0.635836 2.925937 6 6 0 0.555960 -0.542275 2.738247 7 6 0 1.700223 -0.615467 3.520962 8 8 0 -0.688898 -0.385440 -1.481141 9 14 0 -2.030318 0.478134 -1.472033 10 1 0 0.326005 -0.008606 -1.486137 11 6 0 1.949862 -2.141701 -1.752516 12 6 0 3.678255 -0.036950 -1.632999 13 6 0 -2.599082 0.985343 0.246572 14 6 0 -3.529154 0.235792 0.972609 15 6 0 -2.051324 2.111612 0.870819 16 6 0 -3.893216 0.588613 2.266966 17 6 0 -2.407834 2.471637 2.164465 18 6 0 -3.331239 1.708030 2.866453 19 1 0 -3.982963 -0.634040 0.511358 20 1 0 -1.332340 2.720190 0.332229 21 1 0 -4.619561 -0.006686 2.806654 22 1 0 -1.968252 3.348576 2.623606 23 1 0 -3.615333 1.987241 3.873592 24 1 0 3.554387 0.639739 -2.480261 25 1 0 4.270790 0.485116 -0.883239 26 6 0 3.127079 -2.169363 -2.734880 27 6 0 4.268690 -1.376750 -2.091706 28 1 0 1.615804 -0.655314 4.599453 29 1 0 4.049221 -0.600454 1.089089 30 1 0 -0.226367 -0.438650 0.741319 31 1 0 3.421754 -3.193318 -2.965695 32 1 0 2.837927 -1.691236 -3.674298 33 1 0 4.646711 -1.927258 -1.225664 34 1 0 2.072417 -2.885695 -0.964141 35 1 0 0.975907 -2.285852 -2.216260 36 1 0 3.846165 -0.694098 3.537667 37 1 0 -0.422682 -0.521911 3.200824 38 1 0 5.102391 -1.228527 -2.778965 39 8 0 -1.778255 1.876643 -2.318842 40 1 0 -2.562418 2.412087 -2.462612 41 8 0 -3.344809 -0.302072 -2.104627 42 1 0 -3.146318 -1.036807 -2.690667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.799779 0.000000 3 C 2.799451 1.390308 0.000000 4 C 2.743626 1.397360 2.416103 0.000000 5 C 4.081417 2.402690 1.384934 2.783510 0.000000 6 C 4.043274 2.405491 2.780019 1.386230 2.408168 7 C 4.571339 2.772412 2.401691 2.404133 1.388842 8 O 2.724950 3.443957 4.828586 3.144290 5.723887 9 Si 4.158928 4.646574 6.018410 4.022242 6.740642 10 H 1.788912 2.801300 4.128054 2.902709 5.174100 11 C 1.830731 2.995055 3.816753 3.750257 5.016555 12 C 1.830608 3.004688 3.283260 4.272123 4.654641 13 C 4.987032 4.791197 6.021079 3.745704 6.376113 14 C 5.922852 5.507648 6.671670 4.269140 6.827826 15 C 5.161784 4.763331 5.823235 3.788311 6.069189 16 C 6.836003 6.108625 7.094879 4.767029 6.987939 17 C 6.184648 5.443344 6.299254 4.339294 6.244677 18 C 6.952703 6.080713 6.922822 4.799728 6.709231 19 H 6.181666 5.912928 7.126108 4.722065 7.346104 20 H 4.802892 4.606875 5.633190 3.913789 6.030866 21 H 7.667188 6.874322 7.810666 5.496598 7.601560 22 H 6.604980 5.789334 6.477820 4.820614 6.340753 23 H 7.849515 6.827650 7.528017 5.544865 7.137758 24 H 2.388104 3.805293 4.236088 4.936841 5.586891 25 H 2.464402 3.033278 2.913787 4.359024 4.183027 26 C 2.661823 4.050905 4.566889 5.064844 5.867382 27 C 2.666278 3.791988 3.913223 5.069675 5.239421 28 H 5.653790 3.854933 3.381137 3.384360 2.143461 29 H 2.957823 2.153004 1.083420 3.401151 2.138371 30 H 2.849070 2.151132 3.393740 1.080773 3.864247 31 H 3.637189 4.828782 5.225769 5.798789 6.439715 32 H 3.029594 4.678470 5.342516 5.612633 6.685108 33 H 3.034558 3.655530 3.462844 4.962859 4.665353 34 H 2.430996 2.938119 3.550137 3.623179 4.579682 35 H 2.404141 3.592131 4.630176 4.012219 5.751649 36 H 4.940085 3.383539 2.140896 3.866015 1.082506 37 H 4.882034 3.385923 3.862661 2.138697 3.390743 38 H 3.641298 4.810547 4.824002 6.114271 6.124424 39 O 4.620894 5.373997 6.668133 5.005358 7.498250 40 H 5.573682 6.248973 7.531904 5.778449 8.292645 41 O 5.451255 6.000151 7.384140 5.297176 8.068786 42 H 5.435100 6.154927 7.534702 5.583544 8.302581 6 7 8 9 10 6 C 0.000000 7 C 1.388285 0.000000 8 O 4.401989 5.548139 0.000000 9 Si 5.045446 6.327945 1.595384 0.000000 10 H 4.264164 5.227599 1.082616 2.406112 0.000000 11 C 4.966697 5.495569 3.181375 4.773263 2.694060 12 C 5.395541 5.550730 4.383666 5.734023 3.355584 13 C 4.300738 5.636332 2.917678 1.879988 3.542083 14 C 4.517856 5.879211 3.804454 2.877761 4.579019 15 C 4.162732 5.341753 3.690961 2.856159 3.962608 16 C 4.614779 5.857377 5.026404 4.178840 5.678404 17 C 4.265791 5.314737 4.940453 4.164215 5.191568 18 C 4.493398 5.580558 5.501469 4.693346 5.938629 19 H 5.056608 6.430915 3.857813 2.997264 4.790445 20 H 4.471944 5.521872 3.653391 2.961309 3.674628 21 H 5.203610 6.389094 5.829130 5.024579 6.548792 22 H 4.639344 5.475088 5.694609 5.001755 5.781373 23 H 5.008708 5.929045 6.547275 5.776277 6.945808 24 H 6.133558 6.405321 4.478247 5.677285 3.439634 25 H 5.288728 5.216903 5.070883 6.328561 4.021016 26 C 6.262043 6.601974 4.394988 5.933192 3.751565 27 C 6.148915 6.219214 5.092462 6.595612 4.217025 28 H 2.144793 1.082524 6.508311 7.172298 6.254296 29 H 3.863415 3.381128 5.394635 6.684571 4.565567 30 H 2.147206 3.386654 2.270704 2.998943 2.334869 31 H 6.912001 7.189277 5.194761 6.740599 4.681361 32 H 6.902768 7.363655 4.353566 5.766797 3.732163 33 H 5.862167 5.738732 5.559784 7.101361 4.734720 34 H 4.636694 5.040695 3.760774 5.329702 3.405887 35 H 5.269113 6.019180 2.631262 4.151009 2.478165 36 H 3.389331 2.147447 6.771300 7.810523 6.172522 37 H 1.082651 2.148945 4.691513 5.041842 4.774056 38 H 7.181963 7.186075 5.994511 7.449584 5.096417 39 O 6.072386 7.239732 2.646783 1.654222 2.945416 40 H 6.745477 7.946026 3.507067 2.237085 3.893103 41 O 6.223112 7.562924 2.729386 1.654323 3.734104 42 H 6.589729 7.889919 2.815341 2.241778 3.816428 11 12 13 14 15 11 C 0.000000 12 C 2.726097 0.000000 13 C 5.870915 6.631955 0.000000 14 C 6.564936 7.668788 1.397852 0.000000 15 C 6.401722 6.611618 1.399359 2.390197 0.000000 16 C 7.599500 8.539802 2.431906 1.390102 2.767909 17 C 7.457556 7.599620 2.433918 2.770719 1.389330 18 C 8.002832 8.510171 2.814624 2.406928 2.404915 19 H 6.526606 7.978035 2.146542 1.084114 3.376248 20 H 6.225512 6.047314 2.149806 3.377619 1.085073 21 H 8.276572 9.410907 3.408882 2.147442 3.851037 22 H 8.040224 7.839867 3.410734 3.853781 2.146915 23 H 8.925954 9.360359 3.897671 3.389794 3.387955 24 H 3.292494 1.091377 6.739454 7.890629 6.694785 25 H 3.611443 1.088940 6.980103 8.021562 6.759536 26 C 1.533507 2.462746 7.185412 7.989723 7.625199 27 C 2.465191 1.534305 7.629766 8.532098 7.803064 28 H 6.532110 6.593901 6.277308 6.357568 5.916623 29 H 3.854539 2.804445 6.886547 7.625264 6.679791 30 H 3.722307 4.587463 2.811104 3.378871 3.138643 31 H 2.178111 3.435772 8.001896 8.693915 8.533212 32 H 2.164445 2.758571 7.217920 8.114610 7.682742 33 H 2.756185 2.162659 7.946839 8.738190 8.097617 34 H 1.090909 3.337878 6.186571 6.698677 6.733899 35 H 1.088313 3.563767 5.435697 6.068207 6.166999 36 H 5.803237 5.214961 7.429202 7.863812 7.054393 37 H 5.726104 6.357571 3.966880 3.897336 3.875158 38 H 3.438884 2.182030 8.565499 9.524815 8.697878 39 O 5.510596 5.822861 2.837168 4.073289 3.209939 40 H 6.449952 6.755149 3.062126 4.179901 3.385744 41 O 5.616205 7.043873 2.782388 3.129322 4.043792 42 H 5.298298 6.978049 3.607760 3.896878 4.878087 16 17 18 19 20 16 C 0.000000 17 C 2.400551 0.000000 18 C 1.388632 1.388726 0.000000 19 H 2.141283 3.854741 3.384747 0.000000 20 H 3.852910 2.139055 3.382655 4.278873 0.000000 21 H 1.083154 3.383228 2.145601 2.463172 4.936037 22 H 3.383796 1.083081 2.146648 4.937802 2.459607 23 H 2.148168 2.147977 1.083050 4.279122 4.276742 24 H 8.832076 7.776722 8.782963 8.208772 6.009865 25 H 8.751313 7.605181 8.564260 8.445226 6.153697 26 C 9.050383 8.727985 9.387170 7.965424 7.293922 27 C 9.459249 8.803469 9.584265 8.684316 7.350641 28 H 6.110414 5.647713 5.749949 6.932473 6.188279 29 H 8.116870 7.231027 7.934690 8.053005 6.368730 30 H 4.102273 3.905626 4.331819 3.768697 3.371766 31 H 9.756666 9.612198 10.180377 8.571443 8.273288 32 H 9.263078 8.884744 9.612234 8.072294 7.273518 33 H 9.563390 8.978300 9.675145 8.897244 7.731421 34 H 7.622312 7.652570 8.060722 6.626815 6.685723 35 H 7.215969 7.298914 7.767661 5.895657 6.073159 36 H 7.947203 7.142833 7.598412 8.393891 6.982057 37 H 3.761643 3.738476 3.680237 4.463340 4.423521 38 H 10.473030 9.722767 10.565047 9.681079 8.165639 39 O 5.211690 4.566227 5.415484 4.378847 2.817550 40 H 5.240704 4.630041 5.430075 4.487910 3.069063 41 O 4.494985 5.176536 5.362120 2.713083 4.372913 42 H 5.270481 6.035465 6.200799 3.333940 5.152033 21 22 23 24 25 21 H 0.000000 22 H 4.280272 0.000000 23 H 2.474384 2.475595 0.000000 24 H 9.756165 7.992922 9.674301 0.000000 25 H 9.638232 7.708632 9.331385 1.757162 0.000000 26 C 9.767098 9.226235 10.315492 2.852801 3.432624 27 C 10.240704 9.135772 10.443134 2.174266 2.219672 28 H 6.520324 5.725431 5.905487 7.453698 6.197535 29 H 8.857222 7.359319 8.555409 3.810931 2.262219 30 H 4.873639 4.573866 5.213557 5.082873 4.870005 31 H 10.398913 10.153267 11.096605 3.865948 4.311422 32 H 10.022703 9.389497 10.589920 2.715231 3.818326 33 H 10.286495 9.295647 10.468386 3.058866 2.465385 34 H 8.203057 8.250155 8.916258 4.113822 4.025140 35 H 7.857068 7.989941 8.742145 3.908623 4.506824 36 H 8.524989 7.140460 7.935766 6.170876 4.595135 37 H 4.246719 4.207450 4.116004 7.031446 6.302567 38 H 11.278669 10.006580 11.427878 2.444577 2.687361 39 O 6.155539 5.160473 6.460133 5.476592 6.370890 40 H 6.152029 5.205733 6.437126 6.368425 7.273263 41 O 5.082610 6.130116 6.407279 6.973308 7.752987 42 H 5.783782 6.990059 7.242536 6.910465 7.784377 26 27 28 29 30 26 C 0.000000 27 C 1.531399 0.000000 28 H 7.639943 7.233940 0.000000 29 H 4.234921 3.281502 4.271673 0.000000 30 H 5.130782 5.395517 4.280857 4.292759 0.000000 31 H 1.090226 2.186567 8.181344 4.853651 5.885485 32 H 1.093033 2.156521 8.427436 5.034569 5.518745 33 H 2.155373 1.093613 6.688515 2.734133 5.461856 34 H 2.181962 2.893430 6.011379 3.653195 3.765771 35 H 2.215870 3.418246 7.037191 4.817796 3.688481 36 H 6.483698 5.686333 2.470506 2.458768 4.946750 37 H 7.109675 7.123945 2.475760 4.946061 2.468731 38 H 2.188372 1.090574 8.180826 4.057768 6.435213 39 O 6.372248 6.870350 8.111304 7.190930 4.139266 40 H 7.309869 7.820288 8.760094 8.087259 4.883545 41 O 6.765304 7.688984 8.347284 8.059810 4.224067 42 H 6.374962 7.446923 8.716031 8.139579 4.545595 31 32 33 34 35 31 H 0.000000 32 H 1.760461 0.000000 33 H 2.476113 3.053394 0.000000 34 H 2.433426 3.059034 2.759346 0.000000 35 H 2.714280 2.438558 3.818989 1.769165 0.000000 36 H 6.979967 7.350052 4.985066 5.311832 6.624178 37 H 7.742226 7.698454 6.875139 5.399993 5.866202 38 H 2.592260 2.478611 1.763127 3.901350 4.296795 39 O 7.291297 5.989671 7.546184 6.272379 4.992223 40 H 8.214863 6.889787 8.504793 7.196777 5.886515 41 O 7.408585 6.528390 8.202330 6.109186 4.755674 42 H 6.918508 6.099754 7.979376 5.799523 4.333349 36 37 38 39 40 36 H 0.000000 37 H 4.285576 0.000000 38 H 6.462474 8.172124 0.000000 39 O 8.517130 6.169064 7.562875 0.000000 40 H 9.312447 6.727653 8.491374 0.960355 0.000000 41 O 9.148731 6.060937 8.524567 2.691984 2.847270 42 H 9.370401 6.510989 8.251409 3.240068 3.505398 41 42 41 O 0.000000 42 H 0.960561 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3520821 0.1850035 0.1356089 Leave Link 202 at Wed Feb 28 00:34:55 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.4881094054 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029916038 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.4851178015 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3662 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.20% GePol: Cavity surface area = 407.916 Ang**2 GePol: Cavity volume = 510.299 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157358278 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.4693819738 Hartrees. Leave Link 301 at Wed Feb 28 00:34:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43574 LenP2D= 93680. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 00:34:58 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 00:34:58 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000289 -0.000113 -0.000016 Rot= 1.000000 0.000011 -0.000012 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.44558145171 Leave Link 401 at Wed Feb 28 00:35:06 2018, MaxMem= 3087007744 cpu: 93.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2963. Iteration 1 A*A^-1 deviation from orthogonality is 6.46D-15 for 2216 1687. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 2847. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-12 for 1491 1462. E= -1479.00335484995 DIIS: error= 7.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00335484995 IErMin= 1 ErrMin= 7.46D-04 ErrMax= 7.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=7.98D-05 MaxDP=5.69D-03 OVMax= 1.72D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.95D-05 CP: 9.99D-01 E= -1479.00459656403 Delta-E= -0.001241714082 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00459656403 IErMin= 2 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.192D+00 0.808D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.191D+00 0.809D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=2.71D-03 DE=-1.24D-03 OVMax= 6.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 9.99D-01 9.44D-01 E= -1479.00466007272 Delta-E= -0.000063508684 Rises=F Damp=F DIIS: error= 2.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00466007272 IErMin= 3 ErrMin= 2.91D-04 ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: -0.449D-01 0.464D+00 0.580D+00 Coeff-En: 0.000D+00 0.371D+00 0.629D+00 Coeff: -0.447D-01 0.464D+00 0.581D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=1.65D-03 DE=-6.35D-05 OVMax= 1.82D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 9.99D-01 1.11D+00 6.92D-01 E= -1479.00476744572 Delta-E= -0.000107372999 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00476744572 IErMin= 4 ErrMin= 2.76D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.54D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01 0.407D-01 0.119D+00 0.856D+00 Coeff: -0.157D-01 0.407D-01 0.119D+00 0.856D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=2.76D-04 DE=-1.07D-04 OVMax= 9.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 9.99D-01 1.13D+00 7.80D-01 1.11D+00 E= -1479.00476937920 Delta-E= -0.000001933480 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00476937920 IErMin= 5 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 1.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02-0.233D-01-0.329D-02 0.310D+00 0.719D+00 Coeff: -0.240D-02-0.233D-01-0.329D-02 0.310D+00 0.719D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=9.61D-05 DE=-1.93D-06 OVMax= 1.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 9.99D-01 1.13D+00 7.93D-01 1.18D+00 1.02D+00 E= -1479.00476969837 Delta-E= -0.000000319178 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00476969837 IErMin= 6 ErrMin= 5.05D-06 ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.143D-01-0.181D-01-0.396D-02 0.281D+00 0.754D+00 Coeff: 0.127D-02-0.143D-01-0.181D-01-0.396D-02 0.281D+00 0.754D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=4.69D-05 DE=-3.19D-07 OVMax= 1.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.01D-07 CP: 9.99D-01 1.14D+00 7.98D-01 1.21D+00 1.10D+00 CP: 9.72D-01 E= -1479.00476974762 Delta-E= -0.000000049251 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00476974762 IErMin= 7 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 4.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-03-0.257D-02-0.569D-02-0.258D-01 0.365D-01 0.260D+00 Coeff-Com: 0.737D+00 Coeff: 0.546D-03-0.257D-02-0.569D-02-0.258D-01 0.365D-01 0.260D+00 Coeff: 0.737D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=1.12D-05 DE=-4.93D-08 OVMax= 3.82D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 9.99D-01 1.14D+00 7.99D-01 1.22D+00 1.12D+00 CP: 1.05D+00 1.05D+00 E= -1479.00476975174 Delta-E= -0.000000004115 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00476975174 IErMin= 8 ErrMin= 7.68D-07 ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-04 0.121D-02 0.257D-03-0.119D-01-0.281D-01 0.339D-02 Coeff-Com: 0.319D+00 0.716D+00 Coeff: 0.335D-04 0.121D-02 0.257D-03-0.119D-01-0.281D-01 0.339D-02 Coeff: 0.319D+00 0.716D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=3.65D-06 DE=-4.12D-09 OVMax= 1.36D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 9.99D-01 1.14D+00 7.99D-01 1.22D+00 1.12D+00 CP: 1.06D+00 1.12D+00 1.14D+00 E= -1479.00476975252 Delta-E= -0.000000000784 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1479.00476975252 IErMin= 9 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-11 BMatP= 6.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-04 0.789D-03 0.760D-03-0.189D-02-0.157D-01-0.271D-01 Coeff-Com: 0.470D-01 0.280D+00 0.717D+00 Coeff: -0.469D-04 0.789D-03 0.760D-03-0.189D-02-0.157D-01-0.271D-01 Coeff: 0.470D-01 0.280D+00 0.717D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.89D-06 DE=-7.84D-10 OVMax= 5.50D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 9.99D-01 1.14D+00 7.99D-01 1.22D+00 1.12D+00 CP: 1.06D+00 1.15D+00 1.23D+00 1.11D+00 E= -1479.00476975255 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 7.25D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1479.00476975255 IErMin=10 ErrMin= 7.25D-08 ErrMax= 7.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-12 BMatP= 5.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04 0.120D-03 0.231D-03 0.751D-03-0.238D-02-0.959D-02 Coeff-Com: -0.202D-01 0.117D-01 0.254D+00 0.766D+00 Coeff: -0.173D-04 0.120D-03 0.231D-03 0.751D-03-0.238D-02-0.959D-02 Coeff: -0.202D-01 0.117D-01 0.254D+00 0.766D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=8.44D-07 DE=-2.50D-11 OVMax= 1.93D-06 Error on total polarization charges = 0.00902 SCF Done: E(RM062X) = -1479.00476975 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0035 KE= 1.473905044131D+03 PE=-7.415017453729D+03 EE= 2.494638257872D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.87 (included in total energy above) Leave Link 502 at Wed Feb 28 00:53:40 2018, MaxMem= 3087007744 cpu: 13293.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 00:53:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56889411D+02 Leave Link 801 at Wed Feb 28 00:53:40 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 00:53:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 00:53:40 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 00:53:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 00:53:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43574 LenP2D= 93680. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 00:54:03 2018, MaxMem= 3087007744 cpu: 263.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 00:54:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 00:58:18 2018, MaxMem= 3087007744 cpu: 3058.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.65617296D+00-6.43093457D-01 1.76113219D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001203285 0.018820238 -0.008085304 2 6 0.004902022 -0.006810902 0.000253225 3 6 0.000221400 -0.000645684 0.003094466 4 6 0.004287074 -0.000876010 0.002204072 5 6 0.000140083 0.000985958 0.002224394 6 6 0.000084188 -0.000129432 0.000595321 7 6 0.000168403 -0.000012067 0.001440042 8 8 0.009530082 0.002158768 -0.007175922 9 14 -0.018590712 0.019382549 0.002155132 10 1 -0.030101923 -0.005975312 -0.002170571 11 6 0.004172041 -0.005633541 0.004246639 12 6 0.004555256 -0.005263465 0.002241989 13 6 0.002285250 -0.002141259 0.000459025 14 6 -0.000052190 -0.000846772 -0.000449603 15 6 0.000783207 0.000143812 -0.000670361 16 6 -0.000045588 0.000109862 -0.000598437 17 6 -0.000192827 -0.000114136 -0.000765293 18 6 0.000119494 -0.000156783 -0.000773893 19 1 -0.000049976 -0.000130889 0.000166595 20 1 0.000221115 -0.000007763 0.000178313 21 1 0.000022720 -0.000027394 -0.000112310 22 1 0.000054678 -0.000047808 -0.000136287 23 1 0.000068234 -0.000054264 -0.000050480 24 1 0.000124195 -0.000188986 0.000407576 25 1 0.000899453 -0.000418656 -0.000128464 26 6 0.001048474 -0.000408704 0.000323903 27 6 0.002417754 0.000833759 -0.001198197 28 1 -0.000065924 -0.000016175 0.000111022 29 1 -0.000094482 -0.000299009 0.000014478 30 1 -0.000051087 0.000031777 0.001133573 31 1 0.000202888 0.000019624 -0.000353087 32 1 -0.000099523 0.000165799 0.000142327 33 1 -0.000054054 -0.000099217 -0.000046415 34 1 0.000445281 -0.001294594 -0.000394220 35 1 0.000970277 -0.001538424 -0.000648542 36 1 -0.000050163 0.000055785 0.000327955 37 1 0.000016785 -0.000007333 0.000133258 38 1 0.000280478 -0.000725497 -0.000313296 39 8 0.002731568 -0.005053183 0.000886129 40 1 0.000488576 0.000238904 0.000002060 41 8 0.010837588 -0.004071887 0.002344844 42 1 -0.001426832 0.000048308 -0.001015657 ------------------------------------------------------------------- Cartesian Forces: Max 0.030101923 RMS 0.004614860 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 00:58:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 300 Point Number: 12 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.998805 -0.456932 -1.037860 2 6 1.923472 -0.510970 0.759530 3 6 3.067344 -0.581446 1.546641 4 6 0.660485 -0.488582 1.357007 5 6 2.954979 -0.635836 2.925937 6 6 0.555960 -0.542275 2.738247 7 6 1.700223 -0.615467 3.520962 8 8 -0.688898 -0.385440 -1.481141 9 14 -2.030318 0.478134 -1.472033 10 1 0.326005 -0.008606 -1.486137 11 6 1.949862 -2.141701 -1.752516 12 6 3.678255 -0.036950 -1.632999 13 6 -2.599082 0.985343 0.246572 14 6 -3.529154 0.235792 0.972609 15 6 -2.051324 2.111612 0.870819 16 6 -3.893216 0.588613 2.266966 17 6 -2.407834 2.471637 2.164465 18 6 -3.331239 1.708030 2.866453 19 1 -3.982963 -0.634040 0.511358 20 1 -1.332340 2.720190 0.332229 21 1 -4.619561 -0.006686 2.806654 22 1 -1.968252 3.348576 2.623606 23 1 -3.615333 1.987241 3.873592 24 1 3.554387 0.639739 -2.480261 25 1 4.270790 0.485116 -0.883239 26 6 3.127079 -2.169363 -2.734880 27 6 4.268690 -1.376750 -2.091706 28 1 1.615804 -0.655314 4.599453 29 1 4.049221 -0.600454 1.089089 30 1 -0.226367 -0.438650 0.741319 31 1 3.421754 -3.193318 -2.965695 32 1 2.837927 -1.691236 -3.674298 33 1 4.646711 -1.927258 -1.225664 34 1 2.072417 -2.885695 -0.964141 35 1 0.975907 -2.285852 -2.216260 36 1 3.846165 -0.694098 3.537667 37 1 -0.422682 -0.521911 3.200824 38 1 5.102391 -1.228527 -2.778965 39 8 -1.778255 1.876643 -2.318842 40 1 -2.562418 2.412087 -2.462612 41 8 -3.344809 -0.302072 -2.104627 42 1 -3.146318 -1.036807 -2.690667 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.33786 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. Point Number 13 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 00:58:18 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.998729 -0.455607 -1.038427 2 6 0 1.924318 -0.512174 0.759563 3 6 0 3.067396 -0.581564 1.547184 4 6 0 0.661247 -0.488743 1.357402 5 6 0 2.955002 -0.635661 2.926341 6 6 0 0.555983 -0.542300 2.738361 7 6 0 1.700251 -0.615470 3.521222 8 8 0 -0.688266 -0.385385 -1.482089 9 14 0 -2.031746 0.479602 -1.471863 10 1 0 0.271867 -0.018442 -1.490631 11 6 0 1.950587 -2.142677 -1.751781 12 6 0 3.679094 -0.037896 -1.632580 13 6 0 -2.598678 0.984971 0.246660 14 6 0 -3.529159 0.235642 0.972528 15 6 0 -2.051182 2.111635 0.870701 16 6 0 -3.893222 0.588632 2.266855 17 6 0 -2.407866 2.471617 2.164326 18 6 0 -3.331216 1.708003 2.866314 19 1 0 -3.983064 -0.634317 0.511693 20 1 0 -1.331866 2.720174 0.332594 21 1 0 -4.619519 -0.006744 2.806419 22 1 0 -1.968135 3.348483 2.623326 23 1 0 -3.615189 1.987128 3.873486 24 1 0 3.554678 0.639320 -2.479380 25 1 0 4.272719 0.484195 -0.883509 26 6 0 3.127270 -2.169430 -2.734820 27 6 0 4.269136 -1.376626 -2.091924 28 1 0 1.615669 -0.655348 4.599696 29 1 0 4.049046 -0.601085 1.089155 30 1 0 -0.226467 -0.438567 0.743605 31 1 0 3.422180 -3.193259 -2.966437 32 1 0 2.837706 -1.690881 -3.673980 33 1 0 4.646623 -1.927488 -1.225785 34 1 0 2.073372 -2.888326 -0.964909 35 1 0 0.977934 -2.289082 -2.217603 36 1 0 3.846056 -0.693973 3.538355 37 1 0 -0.422643 -0.521922 3.201084 38 1 0 5.102979 -1.230044 -2.779612 39 8 0 -1.777881 1.875977 -2.318728 40 1 0 -2.561328 2.412623 -2.462621 41 8 0 -3.343373 -0.302614 -2.104317 42 1 0 -3.149270 -1.036683 -2.692822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.800418 0.000000 3 C 2.800589 1.389888 0.000000 4 C 2.744075 1.397608 2.415406 0.000000 5 C 4.082433 2.402600 1.384785 2.782889 0.000000 6 C 4.043903 2.406011 2.779862 1.386000 2.408183 7 C 4.572204 2.772659 2.401470 2.403687 1.388774 8 O 2.724281 3.444804 4.829076 3.145564 5.724534 9 Si 4.160193 4.649013 6.020130 4.024257 6.742082 10 H 1.837839 2.835091 4.166583 2.912746 5.204788 11 C 1.832320 2.994341 3.816740 3.750322 5.016450 12 C 1.830608 3.004417 3.283390 4.272078 4.654609 13 C 4.986267 4.791868 6.020779 3.746023 6.375774 14 C 5.922779 5.508630 6.671776 4.269937 6.827950 15 C 5.161132 4.764591 5.823298 3.788947 6.069199 16 C 6.835964 6.109622 7.094891 4.767707 6.987989 17 C 6.184201 5.444647 6.299307 4.339851 6.244694 18 C 6.952447 6.081795 6.922749 4.800236 6.709166 19 H 6.181962 5.913842 7.126290 4.722927 7.346244 20 H 4.801890 4.607940 5.632957 3.914062 6.030455 21 H 7.667172 6.875092 7.810554 5.497133 7.601533 22 H 6.604206 5.790464 6.477648 4.820842 6.340545 23 H 7.849198 6.828555 7.527735 5.545135 7.137473 24 H 2.386669 3.804571 4.235708 4.936128 5.586323 25 H 2.465413 3.034374 2.914948 4.360163 4.183947 26 C 2.662432 4.050223 4.567326 5.064806 5.867782 27 C 2.666998 3.791626 3.914002 5.069817 5.240129 28 H 5.654650 3.855177 3.380944 3.383956 2.143436 29 H 2.958305 2.151977 1.083425 3.400259 2.138546 30 H 2.850863 2.152103 3.393481 1.080416 3.863279 31 H 3.638430 4.828549 5.226815 5.799374 6.440837 32 H 3.029179 4.677599 5.342649 5.612211 6.685169 33 H 3.035273 3.654540 3.463355 4.962466 4.665891 34 H 2.434974 2.939749 3.552443 3.625635 4.581877 35 H 2.407095 3.593962 4.631964 4.015242 5.753499 36 H 4.941292 3.383461 2.140959 3.865448 1.082561 37 H 4.882713 3.386642 3.862552 2.138944 3.390709 38 H 3.642506 4.810923 4.825484 6.115014 6.125764 39 O 4.619333 5.374516 6.667945 5.005515 7.497950 40 H 5.572179 6.249634 7.531681 5.778882 8.292336 41 O 5.449548 5.999524 7.383037 5.296708 8.067712 42 H 5.438434 6.159170 7.538682 5.587897 8.306501 6 7 8 9 10 6 C 0.000000 7 C 1.388371 0.000000 8 O 4.402837 5.548971 0.000000 9 Si 5.046445 6.329130 1.597888 0.000000 10 H 4.270776 5.245513 1.027898 2.356911 0.000000 11 C 4.966639 5.495416 3.181879 4.776367 2.720051 12 C 5.395680 5.550774 4.383745 5.736490 3.410238 13 C 4.300351 5.636041 2.918240 1.878864 3.502149 14 C 4.517936 5.879368 3.805456 2.876945 4.536465 15 C 4.162792 5.341874 3.691649 2.855086 3.938233 16 C 4.614841 5.857495 5.027428 4.177917 5.642270 17 C 4.265866 5.314875 4.941237 4.163107 5.171081 18 C 4.493390 5.580600 5.502369 4.692267 5.911497 19 H 5.056626 6.430995 3.859123 2.997158 4.742683 20 H 4.471624 5.521558 3.654011 2.960753 3.660073 21 H 5.203583 6.389131 5.830045 5.023625 6.510794 22 H 4.639245 5.475052 5.695109 5.000509 5.768746 23 H 5.008512 5.928871 6.548120 5.775178 6.921363 24 H 6.132961 6.404735 4.477407 5.678796 3.491006 25 H 5.290157 5.218095 5.072064 6.331861 4.077752 26 C 6.262171 6.602215 4.394368 5.935308 3.785246 27 C 6.149411 6.219802 5.092179 6.597815 4.264314 28 H 2.144827 1.082520 6.509156 7.173255 6.269254 29 H 3.863266 3.381124 5.394436 6.686010 4.611058 30 H 2.145237 3.385069 2.273719 3.001727 2.327370 31 H 6.912842 7.190254 5.194537 6.743068 4.709770 32 H 6.902435 7.363508 4.352147 5.768178 3.761329 33 H 5.862298 5.739040 5.559210 7.103186 4.780491 34 H 4.639021 5.042864 3.762822 5.334036 3.429000 35 H 5.271705 6.021365 2.634628 4.156912 2.486528 36 H 3.389332 2.147309 6.772012 7.812049 6.206599 37 H 1.082699 2.148935 4.692686 5.042687 4.769489 38 H 7.183049 7.187265 5.994625 7.452342 5.144813 39 O 6.071996 7.239457 2.645937 1.652722 2.911363 40 H 6.745325 7.945865 3.506943 2.235760 3.857697 41 O 6.222054 7.561926 2.728299 1.652945 3.677951 42 H 6.593259 7.893645 2.818973 2.244710 3.766464 11 12 13 14 15 11 C 0.000000 12 C 2.726178 0.000000 13 C 5.871266 6.632361 0.000000 14 C 6.565507 7.669441 1.397918 0.000000 15 C 6.402402 6.612334 1.399483 2.390426 0.000000 16 C 7.599973 8.540380 2.431896 1.390117 2.768013 17 C 7.458131 7.600344 2.433920 2.770787 1.389343 18 C 8.003248 8.510738 2.814600 2.406959 2.404969 19 H 6.527380 7.978865 2.146826 1.084079 3.376583 20 H 6.226271 6.048023 2.150146 3.377945 1.085032 21 H 8.276817 9.411305 3.408763 2.147275 3.851089 22 H 8.040571 7.840375 3.410617 3.853791 2.146714 23 H 8.926185 9.360771 3.897625 3.389787 3.387969 24 H 3.292721 1.091408 6.739032 7.890461 6.694507 25 H 3.612015 1.089072 6.981701 8.023463 6.761475 26 C 1.533514 2.462291 7.185120 7.989797 7.625200 27 C 2.465400 1.533409 7.629743 8.532507 7.803303 28 H 6.531890 6.593954 6.276965 6.357631 5.916706 29 H 3.853693 2.803906 6.886044 7.625150 6.679773 30 H 3.724313 4.589139 2.810836 3.378571 3.138356 31 H 2.178232 3.435330 8.002020 8.694477 8.533653 32 H 2.164705 2.758189 7.217054 8.114093 7.682089 33 H 2.755284 2.161516 7.946376 8.738143 8.097553 34 H 1.090979 3.339024 6.188568 6.700836 6.736545 35 H 1.088337 3.564597 5.439133 6.071661 6.170857 36 H 5.803196 5.215063 7.428910 7.863933 7.054448 37 H 5.726250 6.357895 3.966670 3.897538 3.875364 38 H 3.439028 2.182739 8.566220 9.525787 8.699059 39 O 5.511124 5.823425 2.837044 4.073088 3.209780 40 H 6.450847 6.755506 3.062644 4.180453 3.385539 41 O 5.615704 7.043270 2.782003 3.129092 4.043401 42 H 5.302577 6.981994 3.609819 3.898451 4.880205 16 17 18 19 20 16 C 0.000000 17 C 2.400506 0.000000 18 C 1.388594 1.388694 0.000000 19 H 2.141091 3.854773 3.384613 0.000000 20 H 3.852970 2.138878 3.382548 4.279432 0.000000 21 H 1.083102 3.383189 2.145616 2.462659 4.936047 22 H 3.383756 1.083022 2.146674 4.937775 2.459077 23 H 2.148105 2.147926 1.083026 4.278897 4.276544 24 H 8.831791 7.776455 8.782600 8.208911 6.009614 25 H 8.753188 7.607192 8.566138 8.447226 6.155476 26 C 9.050468 8.728040 9.387185 7.965757 7.293912 27 C 9.459666 8.803805 9.584592 8.684967 7.350733 28 H 6.110444 5.647811 5.749932 6.932390 6.187914 29 H 8.116775 7.231127 7.934636 8.052910 6.368466 30 H 4.101283 3.904629 4.330488 3.768836 3.371719 31 H 9.757313 9.612751 10.180948 8.572235 8.273648 32 H 9.262564 8.884156 9.611631 8.072118 7.272921 33 H 9.563386 8.978351 9.675122 8.897339 7.731212 34 H 7.624551 7.655233 8.063131 6.628826 6.688381 35 H 7.219402 7.302684 7.771208 5.899052 6.077115 36 H 7.947214 7.142860 7.598313 8.394008 6.981703 37 H 3.761786 3.738616 3.680276 4.463413 4.423359 38 H 10.474066 9.724074 10.566184 9.682137 8.166840 39 O 5.211478 4.566119 5.415324 4.379006 2.817998 40 H 5.241070 4.629867 5.430172 4.489066 3.069103 41 O 4.494864 5.176181 5.361894 2.713437 4.372865 42 H 5.271955 6.037362 6.202451 3.335570 5.154617 21 22 23 24 25 21 H 0.000000 22 H 4.280293 0.000000 23 H 2.474436 2.475676 0.000000 24 H 9.755746 7.992411 9.673804 0.000000 25 H 9.639943 7.710402 9.333108 1.756830 0.000000 26 C 9.767052 9.226063 10.315398 2.852543 3.432365 27 C 10.241022 9.135851 10.443349 2.173617 2.218768 28 H 6.520285 5.725413 5.905247 7.453136 6.198711 29 H 8.856990 7.359296 8.555223 3.810176 2.262579 30 H 4.872431 4.572582 5.211870 5.083948 4.872542 31 H 10.399456 10.153587 11.097095 3.865674 4.311110 32 H 10.022081 9.388682 10.589232 2.714950 3.817976 33 H 10.286366 9.295512 10.468253 3.058161 2.464380 34 H 8.204952 8.252696 8.918511 4.114872 4.027115 35 H 7.860112 7.993500 8.745519 3.909433 4.508489 36 H 8.524903 7.140276 7.935414 6.170551 4.595977 37 H 4.246756 4.207420 4.115800 7.031019 6.304173 38 H 11.279503 10.007762 11.428926 2.445791 2.687592 39 O 6.155216 5.160268 6.459998 5.476432 6.372336 40 H 6.152420 5.205243 6.437228 6.367920 7.274381 41 O 5.082462 6.129632 6.407100 6.972160 7.753341 42 H 5.784813 6.991865 7.244095 6.913571 7.789262 26 27 28 29 30 26 C 0.000000 27 C 1.531571 0.000000 28 H 7.640191 7.234564 0.000000 29 H 4.234638 3.281640 4.271788 0.000000 30 H 5.132531 5.397279 4.279007 4.292531 0.000000 31 H 1.090341 2.186838 8.182350 4.853879 5.887729 32 H 1.093105 2.156536 8.427302 5.034128 5.520190 33 H 2.155031 1.093683 6.688890 2.734115 5.462818 34 H 2.181765 2.894267 6.013362 3.654304 3.769562 35 H 2.213927 3.417657 7.039273 4.818268 3.693743 36 H 6.484315 5.687271 2.470336 2.459352 4.945836 37 H 7.109931 7.124552 2.475609 4.945959 2.466705 38 H 2.188123 1.090732 8.182041 4.058783 6.437584 39 O 6.371731 6.870027 8.111004 7.190451 4.140276 40 H 7.309545 7.819914 8.759913 8.086692 4.884746 41 O 6.764005 7.687909 8.346276 8.058238 4.224245 42 H 6.378075 7.450462 8.719570 8.143025 4.550775 31 32 33 34 35 31 H 0.000000 32 H 1.760502 0.000000 33 H 2.476148 3.053166 0.000000 34 H 2.432772 3.058945 2.759147 0.000000 35 H 2.711573 2.436725 3.817556 1.768706 0.000000 36 H 6.981290 7.350399 4.985929 5.313848 6.625824 37 H 7.743191 7.698236 6.875336 5.402357 5.869126 38 H 2.591178 2.478655 1.763255 3.901483 4.295744 39 O 7.290906 5.988558 7.545537 6.274039 4.995243 40 H 8.214749 6.888809 8.504168 7.198864 5.890028 41 O 7.407549 6.526627 8.200736 6.109442 4.757371 42 H 6.921679 6.102010 7.982587 5.804331 4.339142 36 37 38 39 40 36 H 0.000000 37 H 4.285457 0.000000 38 H 6.464049 8.173289 0.000000 39 O 8.516967 6.168867 7.563466 0.000000 40 H 9.312207 6.727783 8.491826 0.960459 0.000000 41 O 9.147721 6.060201 8.523908 2.691282 2.848243 42 H 9.374412 6.514415 8.254971 3.241025 3.506619 41 42 41 O 0.000000 42 H 0.960661 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3520447 0.1849908 0.1355971 Leave Link 202 at Wed Feb 28 00:58:19 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.5477917381 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029908567 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.5448008814 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3666 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 229 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 407.926 Ang**2 GePol: Cavity volume = 510.297 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157362836 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.5290645978 Hartrees. Leave Link 301 at Wed Feb 28 00:58:19 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43574 LenP2D= 93677. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 00:58:22 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 00:58:23 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000275 -0.000110 -0.000028 Rot= 1.000000 0.000009 -0.000011 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.44679263923 Leave Link 401 at Wed Feb 28 00:58:31 2018, MaxMem= 3087007744 cpu: 95.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 8.52D-15 for 2254 84. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3531. Iteration 1 A^-1*A deviation from orthogonality is 8.14D-12 for 1548 1465. E= -1479.00620729374 DIIS: error= 8.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00620729374 IErMin= 1 ErrMin= 8.66D-04 ErrMax= 8.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 1.15D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=7.66D-05 MaxDP=5.42D-03 OVMax= 1.58D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.64D-05 CP: 9.99D-01 E= -1479.00736237123 Delta-E= -0.001155077496 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00736237123 IErMin= 2 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 1.15D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: 0.208D+00 0.792D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.207D+00 0.793D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=2.84D-03 DE=-1.16D-03 OVMax= 5.81D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.94D-05 CP: 9.99D-01 9.20D-01 E= -1479.00743846714 Delta-E= -0.000076095906 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00743846714 IErMin= 3 ErrMin= 2.70D-04 ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: -0.407D-01 0.444D+00 0.597D+00 Coeff-En: 0.000D+00 0.350D+00 0.650D+00 Coeff: -0.406D-01 0.444D+00 0.597D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=1.53D-03 DE=-7.61D-05 OVMax= 2.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 9.99D-01 1.08D+00 7.09D-01 E= -1479.00754062100 Delta-E= -0.000102153861 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00754062100 IErMin= 4 ErrMin= 2.43D-05 ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.48D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.493D-01 0.133D+00 0.835D+00 Coeff: -0.171D-01 0.493D-01 0.133D+00 0.835D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=2.53D-04 DE=-1.02D-04 OVMax= 7.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.04D-06 CP: 9.99D-01 1.09D+00 7.90D-01 1.08D+00 E= -1479.00754231596 Delta-E= -0.000001694958 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00754231596 IErMin= 5 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-02-0.135D-01 0.825D-02 0.306D+00 0.703D+00 Coeff: -0.388D-02-0.135D-01 0.825D-02 0.306D+00 0.703D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=9.16D-05 DE=-1.69D-06 OVMax= 1.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.77D-07 CP: 9.99D-01 1.10D+00 8.03D-01 1.15D+00 9.96D-01 E= -1479.00754258610 Delta-E= -0.000000270147 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00754258610 IErMin= 6 ErrMin= 5.07D-06 ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.121D-01-0.160D-01-0.121D-01 0.271D+00 0.768D+00 Coeff: 0.100D-02-0.121D-01-0.160D-01-0.121D-01 0.271D+00 0.768D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=4.48D-05 DE=-2.70D-07 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 9.99D-01 1.10D+00 8.09D-01 1.18D+00 1.08D+00 CP: 9.63D-01 E= -1479.00754263012 Delta-E= -0.000000044014 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00754263012 IErMin= 7 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 3.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-03-0.255D-02-0.559D-02-0.274D-01 0.349D-01 0.261D+00 Coeff-Com: 0.740D+00 Coeff: 0.544D-03-0.255D-02-0.559D-02-0.274D-01 0.349D-01 0.261D+00 Coeff: 0.740D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=1.18D-05 DE=-4.40D-08 OVMax= 3.65D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 9.99D-01 1.10D+00 8.10D-01 1.18D+00 1.10D+00 CP: 1.04D+00 1.06D+00 E= -1479.00754263390 Delta-E= -0.000000003784 Rises=F Damp=F DIIS: error= 7.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00754263390 IErMin= 8 ErrMin= 7.67D-07 ErrMax= 7.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-10 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-04 0.848D-03-0.362D-04-0.116D-01-0.272D-01 0.415D-02 Coeff-Com: 0.330D+00 0.704D+00 Coeff: 0.810D-04 0.848D-03-0.362D-04-0.116D-01-0.272D-01 0.415D-02 Coeff: 0.330D+00 0.704D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=6.05D-08 MaxDP=3.56D-06 DE=-3.78D-09 OVMax= 1.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.66D-08 CP: 9.99D-01 1.10D+00 8.09D-01 1.18D+00 1.10D+00 CP: 1.06D+00 1.13D+00 1.11D+00 E= -1479.00754263449 Delta-E= -0.000000000584 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1479.00754263449 IErMin= 9 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 5.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-04 0.647D-03 0.638D-03-0.151D-02-0.151D-01-0.272D-01 Coeff-Com: 0.495D-01 0.272D+00 0.721D+00 Coeff: -0.282D-04 0.647D-03 0.638D-03-0.151D-02-0.151D-01-0.272D-01 Coeff: 0.495D-01 0.272D+00 0.721D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=1.88D-06 DE=-5.84D-10 OVMax= 5.52D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 9.99D-01 1.10D+00 8.09D-01 1.18D+00 1.10D+00 CP: 1.06D+00 1.16D+00 1.20D+00 1.13D+00 E= -1479.00754263458 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 7.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1479.00754263458 IErMin=10 ErrMin= 7.51D-08 ErrMax= 7.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-12 BMatP= 4.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-04 0.119D-03 0.231D-03 0.921D-03-0.235D-02-0.102D-01 Coeff-Com: -0.225D-01 0.838D-02 0.271D+00 0.754D+00 Coeff: -0.174D-04 0.119D-03 0.231D-03 0.921D-03-0.235D-02-0.102D-01 Coeff: -0.225D-01 0.838D-02 0.271D+00 0.754D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=8.91D-09 MaxDP=8.00D-07 DE=-9.73D-11 OVMax= 1.99D-06 Error on total polarization charges = 0.00907 SCF Done: E(RM062X) = -1479.00754263 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0034 KE= 1.473962578076D+03 PE=-7.415118874828D+03 EE= 2.494619689520D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.87 (included in total energy above) Leave Link 502 at Wed Feb 28 01:17:05 2018, MaxMem= 3087007744 cpu: 13306.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 01:17:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58731329D+02 Leave Link 801 at Wed Feb 28 01:17:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 01:17:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 01:17:06 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 01:17:06 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 01:17:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43574 LenP2D= 93677. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 01:17:28 2018, MaxMem= 3087007744 cpu: 264.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 01:17:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 01:21:44 2018, MaxMem= 3087007744 cpu: 3059.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.41614584D+00-5.96167989D-01 1.53164141D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001159865 0.020402528 -0.008725906 2 6 0.004902976 -0.007168690 0.000092657 3 6 0.000390923 -0.000745593 0.003196488 4 6 0.004556928 -0.001011806 0.002402965 5 6 0.000124894 0.001053391 0.002480191 6 6 0.000198429 -0.000158841 0.000747729 7 6 0.000161586 -0.000012133 0.001603404 8 8 -0.008387693 -0.004415194 -0.007415567 9 14 -0.020272119 0.020206699 0.002481609 10 1 -0.013481863 0.000226743 -0.002534886 11 6 0.004275238 -0.005721291 0.004309617 12 6 0.005129270 -0.005669361 0.002579813 13 6 0.002382879 -0.002190235 0.000583589 14 6 -0.000025041 -0.000914993 -0.000458500 15 6 0.000841669 0.000104176 -0.000689822 16 6 -0.000039569 0.000099366 -0.000680702 17 6 -0.000187341 -0.000127811 -0.000856047 18 6 0.000130073 -0.000165881 -0.000834691 19 1 -0.000048643 -0.000138829 0.000157223 20 1 0.000236301 -0.000009751 0.000173090 21 1 0.000015463 -0.000029359 -0.000111331 22 1 0.000056912 -0.000040964 -0.000134344 23 1 0.000070476 -0.000054961 -0.000050711 24 1 0.000161561 -0.000218398 0.000439577 25 1 0.000964796 -0.000477304 -0.000131874 26 6 0.001170075 -0.000412023 0.000375060 27 6 0.002723988 0.000544805 -0.001349518 28 1 -0.000062836 -0.000015076 0.000125401 29 1 -0.000071307 -0.000309502 0.000054544 30 1 -0.000057373 0.000053194 0.001030288 31 1 0.000206784 0.000041110 -0.000363534 32 1 -0.000118447 0.000174798 0.000168595 33 1 -0.000028155 -0.000127630 -0.000074593 34 1 0.000483434 -0.001233594 -0.000348270 35 1 0.000979078 -0.001561216 -0.000631174 36 1 -0.000056716 0.000069264 0.000333528 37 1 0.000020318 -0.000001820 0.000115124 38 1 0.000282284 -0.000736110 -0.000306134 39 8 0.003025273 -0.005260022 0.000838160 40 1 0.000577402 0.000276575 -0.000011220 41 8 0.011369467 -0.004476564 0.002424108 42 1 -0.001441507 0.000152303 -0.001003934 ------------------------------------------------------------------- Cartesian Forces: Max 0.020402528 RMS 0.004124523 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 01:21:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 300 Point Number: 13 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.998729 -0.455607 -1.038427 2 6 1.924318 -0.512174 0.759563 3 6 3.067396 -0.581564 1.547184 4 6 0.661247 -0.488743 1.357402 5 6 2.955002 -0.635661 2.926341 6 6 0.555983 -0.542300 2.738361 7 6 1.700251 -0.615470 3.521222 8 8 -0.688266 -0.385385 -1.482089 9 14 -2.031746 0.479602 -1.471863 10 1 0.271867 -0.018442 -1.490631 11 6 1.950587 -2.142677 -1.751781 12 6 3.679094 -0.037896 -1.632580 13 6 -2.598678 0.984971 0.246660 14 6 -3.529159 0.235642 0.972528 15 6 -2.051182 2.111635 0.870701 16 6 -3.893222 0.588632 2.266855 17 6 -2.407866 2.471617 2.164326 18 6 -3.331216 1.708003 2.866314 19 1 -3.983064 -0.634317 0.511693 20 1 -1.331866 2.720174 0.332594 21 1 -4.619519 -0.006744 2.806419 22 1 -1.968135 3.348483 2.623326 23 1 -3.615189 1.987128 3.873486 24 1 3.554678 0.639320 -2.479380 25 1 4.272719 0.484195 -0.883509 26 6 3.127270 -2.169430 -2.734820 27 6 4.269136 -1.376626 -2.091924 28 1 1.615669 -0.655348 4.599696 29 1 4.049046 -0.601085 1.089155 30 1 -0.226467 -0.438567 0.743605 31 1 3.422180 -3.193259 -2.966437 32 1 2.837706 -1.690881 -3.673980 33 1 4.646623 -1.927488 -1.225785 34 1 2.073372 -2.888326 -0.964909 35 1 0.977934 -2.289082 -2.217603 36 1 3.846056 -0.693973 3.538355 37 1 -0.422643 -0.521922 3.201084 38 1 5.102979 -1.230044 -2.779612 39 8 -1.777881 1.875977 -2.318728 40 1 -2.561328 2.412623 -2.462621 41 8 -3.343373 -0.302614 -2.104317 42 1 -3.149270 -1.036683 -2.692822 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11144 NET REACTION COORDINATE UP TO THIS POINT = 1.44930 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. Point Number 14 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 01:21:44 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.998449 -0.452659 -1.039718 2 6 0 1.925947 -0.514682 0.759564 3 6 0 3.067634 -0.581875 1.548295 4 6 0 0.662882 -0.489137 1.358258 5 6 0 2.955046 -0.635294 2.927294 6 6 0 0.556124 -0.542369 2.738685 7 6 0 1.700304 -0.615480 3.521841 8 8 0 -0.692009 -0.387074 -1.484084 9 14 0 -2.034823 0.482629 -1.471468 10 1 0 0.236113 -0.015449 -1.499086 11 6 0 1.952136 -2.144642 -1.750318 12 6 0 3.681022 -0.039862 -1.631633 13 6 0 -2.597863 0.984264 0.246916 14 6 0 -3.529136 0.235324 0.972364 15 6 0 -2.050862 2.111651 0.870471 16 6 0 -3.893224 0.588663 2.266585 17 6 0 -2.407908 2.471575 2.164008 18 6 0 -3.331161 1.707948 2.866005 19 1 0 -3.983217 -0.634879 0.512235 20 1 0 -1.330854 2.720114 0.333249 21 1 0 -4.619480 -0.006848 2.805958 22 1 0 -1.967900 3.348342 2.622799 23 1 0 -3.614893 1.986908 3.873259 24 1 0 3.555722 0.638405 -2.477520 25 1 0 4.276762 0.481998 -0.883908 26 6 0 3.127756 -2.169552 -2.734669 27 6 0 4.270170 -1.376575 -2.092417 28 1 0 1.615427 -0.655405 4.600294 29 1 0 4.048954 -0.602386 1.089653 30 1 0 -0.226521 -0.438306 0.747426 31 1 0 3.423134 -3.192998 -2.968016 32 1 0 2.837134 -1.690084 -3.673152 33 1 0 4.646681 -1.928121 -1.226201 34 1 0 2.075691 -2.892975 -0.965926 35 1 0 0.981986 -2.295629 -2.219979 36 1 0 3.845821 -0.693607 3.539790 37 1 0 -0.422539 -0.521889 3.201428 38 1 0 5.104180 -1.232902 -2.780791 39 8 0 -1.777023 1.874690 -2.318557 40 1 0 -2.558574 2.414155 -2.462778 41 8 0 -3.340454 -0.303801 -2.103685 42 1 0 -3.154724 -1.035971 -2.697289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801809 0.000000 3 C 2.803152 1.389266 0.000000 4 C 2.745060 1.398005 2.414031 0.000000 5 C 4.084803 2.402633 1.384618 2.781591 0.000000 6 C 4.045328 2.407094 2.779617 1.385572 2.408118 7 C 4.574190 2.773310 2.401167 2.402769 1.388616 8 O 2.727696 3.450207 4.834064 3.150405 5.729125 9 Si 4.162746 4.654012 6.023886 4.028560 6.745194 10 H 1.872966 2.864659 4.198200 2.927615 5.231600 11 C 1.835729 2.992818 3.816729 3.750482 5.016374 12 C 1.830797 3.003925 3.283590 4.272056 4.654610 13 C 4.984602 4.793172 6.020318 3.746792 6.375122 14 C 5.922498 5.510509 6.672097 4.271624 6.828201 15 C 5.159596 4.767068 5.823533 3.790310 6.069213 16 C 6.835773 6.111565 7.095043 4.769153 6.988090 17 C 6.183121 5.447246 6.299541 4.341060 6.244719 18 C 6.951807 6.083942 6.922732 4.801340 6.709018 19 H 6.182401 5.915558 7.126761 4.724747 7.346564 20 H 4.799560 4.610032 5.632598 3.914706 6.029657 21 H 7.667134 6.876644 7.810511 5.498344 7.601520 22 H 6.602542 5.792810 6.477482 4.821445 6.340148 23 H 7.848467 6.830370 7.527301 5.545754 7.136868 24 H 2.383862 3.803221 4.234914 4.934883 5.585260 25 H 2.467503 3.036561 2.917092 4.362401 4.185754 26 C 2.663816 4.048778 4.568163 5.064726 5.868697 27 C 2.668804 3.791047 3.915664 5.070230 5.241808 28 H 5.656637 3.855831 3.380682 3.383161 2.143341 29 H 2.959934 2.150305 1.083404 3.398596 2.138842 30 H 2.853871 2.153857 3.393149 1.080157 3.861735 31 H 3.641087 4.828022 5.228901 5.800560 6.443263 32 H 3.028133 4.675553 5.342730 5.611125 6.685235 33 H 3.037251 3.652871 3.464620 4.961930 4.667392 34 H 2.442653 2.942111 3.556183 3.629917 4.585581 35 H 2.413038 3.597292 4.635382 4.021072 5.757091 36 H 4.943959 3.383429 2.141054 3.864193 1.082605 37 H 4.883983 3.387940 3.862351 2.139273 3.390588 38 H 3.644953 4.811561 4.828285 6.116374 6.128470 39 O 4.615861 5.375491 6.667679 5.005975 7.497429 40 H 5.568678 6.250799 7.531209 5.779896 8.291683 41 O 5.445922 5.998136 7.380912 5.295857 8.065603 42 H 5.444537 6.167235 7.546451 5.596482 8.314190 6 7 8 9 10 6 C 0.000000 7 C 1.388462 0.000000 8 O 4.406102 5.552892 0.000000 9 Si 5.048665 6.331679 1.599904 0.000000 10 H 4.282378 5.264371 0.999870 2.325080 0.000000 11 C 4.966616 5.495217 3.186130 4.782902 2.746145 12 C 5.396034 5.550934 4.389273 5.741910 3.447544 13 C 4.299669 5.635473 2.917055 1.876565 3.475539 14 C 4.518190 5.879689 3.804051 2.875143 4.510881 15 C 4.162983 5.342121 3.692430 2.852832 3.920410 16 C 4.615064 5.857746 5.026665 4.175876 5.621090 17 C 4.266099 5.315170 4.942141 4.160744 5.156975 18 C 4.493453 5.580688 5.502500 4.689943 5.894875 19 H 5.056803 6.431214 3.857298 2.996688 4.715067 20 H 4.471086 5.520980 3.655877 2.959547 3.646387 21 H 5.203670 6.389256 5.828727 5.021594 6.489242 22 H 4.639156 5.475024 5.696290 4.997981 5.758707 23 H 5.008182 5.928511 6.548295 5.772832 6.906647 24 H 6.131934 6.403681 4.481265 5.682482 3.522025 25 H 5.292982 5.220461 5.079782 6.338875 4.117371 26 C 6.262477 6.602778 4.396793 5.939862 3.811617 27 C 6.150576 6.221203 5.096312 6.602663 4.298642 28 H 2.144874 1.082524 6.512750 7.175356 6.286055 29 H 3.863000 3.381104 5.398816 6.689465 4.645839 30 H 2.142073 3.382518 2.280118 3.006920 2.332307 31 H 6.914623 7.192356 5.197082 6.748272 4.734097 32 H 6.901587 7.363088 4.352551 5.770967 3.781041 33 H 5.862873 5.740040 5.562637 7.107346 4.815173 34 H 4.643121 5.046578 3.769375 5.342902 3.456655 35 H 5.276706 6.025560 2.643176 4.168947 2.505042 36 H 3.389211 2.147014 6.776811 7.815255 6.235396 37 H 1.082743 2.148927 4.695190 5.044251 4.773378 38 H 7.185142 7.189627 5.999389 7.458065 5.179096 39 O 6.071363 7.238991 2.643705 1.649804 2.880429 40 H 6.745191 7.945589 3.505537 2.233339 3.826480 41 O 6.220031 7.559955 2.721232 1.650103 3.638752 42 H 6.600292 7.900993 2.820975 2.250102 3.738306 11 12 13 14 15 11 C 0.000000 12 C 2.726395 0.000000 13 C 5.872094 6.633413 0.000000 14 C 6.566701 7.670912 1.398018 0.000000 15 C 6.403793 6.613927 1.399654 2.390874 0.000000 16 C 7.600967 8.541683 2.431773 1.390114 2.768199 17 C 7.459315 7.601925 2.433807 2.770918 1.389340 18 C 8.004130 8.512008 2.814439 2.407009 2.405056 19 H 6.528931 7.980649 2.147376 1.084049 3.377241 20 H 6.227770 6.049555 2.150800 3.378623 1.085010 21 H 8.277436 9.412312 3.408509 2.146990 3.851226 22 H 8.041375 7.841584 3.410357 3.853865 2.146378 23 H 8.926709 9.361730 3.897436 3.389778 3.387992 24 H 3.293275 1.091454 6.738603 7.890461 6.694272 25 H 3.613003 1.089191 6.985092 8.027368 6.765534 26 C 1.533509 2.461376 7.184644 7.989976 7.625209 27 C 2.465814 1.531738 7.629936 8.533479 7.803966 28 H 6.531574 6.594125 6.276322 6.357813 5.916912 29 H 3.852355 2.803071 6.885335 7.625153 6.679955 30 H 3.727848 4.592120 2.810245 3.378111 3.137777 31 H 2.178457 3.434340 8.002356 8.695633 8.534513 32 H 2.164979 2.757386 7.215141 8.112792 7.680508 33 H 2.753571 2.159258 7.945783 8.738315 8.097708 34 H 1.091118 3.340734 6.192421 6.705021 6.741445 35 H 1.088379 3.566431 5.445970 6.078403 6.178444 36 H 5.803170 5.215185 7.428279 7.864132 7.054475 37 H 5.726447 6.358462 3.966065 3.897825 3.875607 38 H 3.439262 2.183870 8.567631 9.527644 8.701286 39 O 5.512218 5.824742 2.836950 4.072785 3.209523 40 H 6.452652 6.756149 3.064078 4.182044 3.385237 41 O 5.614719 7.042273 2.781345 3.128631 4.042655 42 H 5.310925 6.989655 3.613833 3.901631 4.884153 16 17 18 19 20 16 C 0.000000 17 C 2.400426 0.000000 18 C 1.388531 1.388640 0.000000 19 H 2.140770 3.854869 3.384413 0.000000 20 H 3.853130 2.138573 3.382390 4.280543 0.000000 21 H 1.083053 3.383154 2.145670 2.461792 4.936160 22 H 3.383724 1.082966 2.146746 4.937817 2.458158 23 H 2.148013 2.147849 1.082998 4.278541 4.276225 24 H 8.831523 7.776192 8.782159 8.209475 6.009372 25 H 8.757035 7.611375 8.570023 8.451265 6.159220 26 C 9.050660 8.728154 9.387233 7.966400 7.293843 27 C 9.460659 8.804666 9.585429 8.686352 7.351067 28 H 6.110576 5.648072 5.749950 6.932348 6.187274 29 H 8.116771 7.231496 7.934681 8.052965 6.368162 30 H 4.099661 3.902892 4.328229 3.769180 3.371455 31 H 9.758642 9.613849 10.182120 8.573806 8.274275 32 H 9.261257 8.882697 9.610153 8.071438 7.271397 33 H 9.563667 8.978756 9.675386 8.897739 7.731034 34 H 7.628819 7.660127 8.067604 6.632821 6.693218 35 H 7.226068 7.310058 7.778116 5.905617 6.084889 36 H 7.947207 7.142849 7.598061 8.394247 6.980928 37 H 3.762036 3.738818 3.680321 4.463513 4.422903 38 H 10.476038 9.726543 10.568343 9.684133 8.169041 39 O 5.211112 4.565925 5.415055 4.379339 2.818844 40 H 5.242193 4.629595 5.430612 4.491872 3.068986 41 O 4.494586 5.175476 5.361440 2.713999 4.372780 42 H 5.274928 6.040929 6.205680 3.338910 5.159344 21 22 23 24 25 21 H 0.000000 22 H 4.280388 0.000000 23 H 2.474549 2.475831 0.000000 24 H 9.755276 7.991709 9.673085 0.000000 25 H 9.643506 7.714191 9.336681 1.756122 0.000000 26 C 9.767062 9.225797 10.315240 2.852000 3.431654 27 C 10.241880 9.136281 10.443971 2.172300 2.216942 28 H 6.520301 5.725444 5.904798 7.452123 6.201037 29 H 8.856755 7.359438 8.554967 3.808879 2.263344 30 H 4.870503 4.570354 5.208988 5.085759 4.877271 31 H 10.400671 10.154289 11.098121 3.864947 4.310195 32 H 10.020640 9.386857 10.587598 2.714362 3.817112 33 H 10.286463 9.295620 10.468311 3.056640 2.462250 34 H 8.208663 8.257337 8.922652 4.116558 4.030122 35 H 7.866065 8.000546 8.752083 3.911394 4.511746 36 H 8.524756 7.139859 7.934647 6.169800 4.597484 37 H 4.246878 4.207332 4.115403 7.030170 6.307233 38 H 11.281158 10.010040 11.430913 2.447752 2.687688 39 O 6.154705 5.159950 6.459794 5.476480 6.375431 40 H 6.153712 5.204296 6.437680 6.366955 7.276530 41 O 5.082192 6.128760 6.406756 6.970276 7.754181 42 H 5.787083 6.995290 7.247183 6.919676 7.798690 26 27 28 29 30 26 C 0.000000 27 C 1.531799 0.000000 28 H 7.640776 7.236030 0.000000 29 H 4.234390 3.282358 4.271939 0.000000 30 H 5.135501 5.400490 4.276037 4.292287 0.000000 31 H 1.090477 2.187129 8.184528 4.854647 5.891758 32 H 1.093206 2.156525 8.426923 5.033478 5.522177 33 H 2.154274 1.093752 6.690018 2.734599 5.464691 34 H 2.181429 2.895546 6.016757 3.655950 3.776394 35 H 2.210233 3.416590 7.043273 4.819443 3.703461 36 H 6.485589 5.689312 2.469977 2.460235 4.944335 37 H 7.110319 7.125784 2.475471 4.945738 2.463237 38 H 2.187622 1.090904 8.184455 4.060959 6.441744 39 O 6.370706 6.869527 8.110523 7.189840 4.141770 40 H 7.308805 7.819114 8.759649 8.085710 4.886759 41 O 6.761428 7.685868 8.344322 8.055428 4.224157 42 H 6.384039 7.457273 8.726619 8.149963 4.560442 31 32 33 34 35 31 H 0.000000 32 H 1.760501 0.000000 33 H 2.476065 3.052652 0.000000 34 H 2.431867 3.058727 2.758383 0.000000 35 H 2.706295 2.433100 3.814793 1.767954 0.000000 36 H 6.984064 7.350982 4.987992 5.317147 6.628949 37 H 7.745067 7.697402 6.875927 5.406481 5.874563 38 H 2.589004 2.478874 1.763344 3.901451 4.293761 39 O 7.290054 5.986066 7.544440 6.277232 5.001341 40 H 8.214393 6.886468 8.502950 7.202957 5.897167 41 O 7.405447 6.522852 8.197726 6.110069 4.760713 42 H 6.927790 6.105943 7.988864 5.814062 4.350509 36 37 38 39 40 36 H 0.000000 37 H 4.285193 0.000000 38 H 6.467151 8.175396 0.000000 39 O 8.516616 6.168342 7.564505 0.000000 40 H 9.311567 6.728018 8.492346 0.960543 0.000000 41 O 9.145671 6.058548 8.522531 2.690039 2.850889 42 H 9.382217 6.521041 8.261673 3.242444 3.509096 41 42 41 O 0.000000 42 H 0.960695 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3519406 0.1849508 0.1355666 Leave Link 202 at Wed Feb 28 01:21:45 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.4463610504 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029897130 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.4433713373 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3661 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.17% GePol: Cavity surface area = 407.972 Ang**2 GePol: Cavity volume = 510.319 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157405911 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.4276307463 Hartrees. Leave Link 301 at Wed Feb 28 01:21:45 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43569 LenP2D= 93667. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 01:21:48 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 01:21:48 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000133 -0.000088 -0.000052 Rot= 1.000000 0.000002 -0.000003 0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.44804400642 Leave Link 401 at Wed Feb 28 01:21:56 2018, MaxMem= 3087007744 cpu: 94.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 153. Iteration 1 A*A^-1 deviation from orthogonality is 6.89D-15 for 2162 1595. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 4.54D-12 for 1490 1461. E= -1479.00847655345 DIIS: error= 5.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00847655345 IErMin= 1 ErrMin= 5.44D-04 ErrMax= 5.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-04 BMatP= 4.43D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=5.53D-05 MaxDP=3.24D-03 OVMax= 9.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.53D-05 CP: 1.00D+00 E= -1479.00891272253 Delta-E= -0.000436169086 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00891272253 IErMin= 2 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-05 BMatP= 4.43D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.179D+00 0.821D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.179D+00 0.821D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=1.66D-03 DE=-4.36D-04 OVMax= 3.38D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 1.00D+00 9.79D-01 E= -1479.00893866571 Delta-E= -0.000025943176 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00893866571 IErMin= 2 ErrMin= 1.68D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-05 BMatP= 7.82D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.472D-01 0.453D+00 0.594D+00 Coeff-En: 0.000D+00 0.348D+00 0.652D+00 Coeff: -0.471D-01 0.453D+00 0.595D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=8.82D-04 DE=-2.59D-05 OVMax= 1.11D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.38D-06 CP: 1.00D+00 1.07D+00 6.88D-01 E= -1479.00897486342 Delta-E= -0.000036197711 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00897486342 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-07 BMatP= 5.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.620D-01 0.148D+00 0.809D+00 Coeff: -0.191D-01 0.620D-01 0.148D+00 0.809D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=1.58D-04 DE=-3.62D-05 OVMax= 4.61D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 1.09D+00 7.48D-01 1.08D+00 E= -1479.00897551731 Delta-E= -0.000000653894 Rises=F Damp=F DIIS: error= 7.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00897551731 IErMin= 5 ErrMin= 7.89D-06 ErrMax= 7.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 6.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-02-0.113D-01 0.134D-01 0.315D+00 0.687D+00 Coeff: -0.435D-02-0.113D-01 0.134D-01 0.315D+00 0.687D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=8.42D-07 MaxDP=6.01D-05 DE=-6.54D-07 OVMax= 1.04D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.01D-07 CP: 1.00D+00 1.09D+00 7.62D-01 1.15D+00 9.59D-01 E= -1479.00897563424 Delta-E= -0.000000116923 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00897563424 IErMin= 6 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.128D-01-0.160D-01-0.877D-02 0.251D+00 0.785D+00 Coeff: 0.111D-02-0.128D-01-0.160D-01-0.877D-02 0.251D+00 0.785D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=2.52D-05 DE=-1.17D-07 OVMax= 6.91D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 1.09D+00 7.65D-01 1.17D+00 1.03D+00 CP: 9.77D-01 E= -1479.00897565051 Delta-E= -0.000000016277 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00897565051 IErMin= 7 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-03-0.361D-02-0.647D-02-0.249D-01 0.417D-01 0.294D+00 Coeff-Com: 0.699D+00 Coeff: 0.647D-03-0.361D-02-0.647D-02-0.249D-01 0.417D-01 0.294D+00 Coeff: 0.699D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=9.72D-08 MaxDP=7.50D-06 DE=-1.63D-08 OVMax= 2.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.41D-08 CP: 1.00D+00 1.09D+00 7.66D-01 1.18D+00 1.05D+00 CP: 1.06D+00 1.05D+00 E= -1479.00897565208 Delta-E= -0.000000001570 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00897565208 IErMin= 8 ErrMin= 5.42D-07 ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03 0.579D-03-0.315D-03-0.110D-01-0.237D-01 0.113D-01 Coeff-Com: 0.323D+00 0.701D+00 Coeff: 0.102D-03 0.579D-03-0.315D-03-0.110D-01-0.237D-01 0.113D-01 Coeff: 0.323D+00 0.701D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=2.52D-06 DE=-1.57D-09 OVMax= 7.90D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.13D-08 CP: 1.00D+00 1.09D+00 7.66D-01 1.18D+00 1.06D+00 CP: 1.07D+00 1.13D+00 1.01D+00 E= -1479.00897565240 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1479.00897565240 IErMin= 9 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-04 0.743D-03 0.745D-03-0.128D-02-0.163D-01-0.338D-01 Coeff-Com: 0.506D-01 0.284D+00 0.715D+00 Coeff: -0.415D-04 0.743D-03 0.745D-03-0.128D-02-0.163D-01-0.338D-01 Coeff: 0.506D-01 0.284D+00 0.715D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.32D-06 DE=-3.13D-10 OVMax= 3.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.36D-09 CP: 1.00D+00 1.09D+00 7.66D-01 1.18D+00 1.06D+00 CP: 1.08D+00 1.16D+00 1.11D+00 1.16D+00 E= -1479.00897565248 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1479.00897565248 IErMin=10 ErrMin= 6.35D-08 ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-12 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-04 0.168D-03 0.293D-03 0.104D-02-0.296D-02-0.134D-01 Coeff-Com: -0.219D-01 0.698D-02 0.261D+00 0.769D+00 Coeff: -0.238D-04 0.168D-03 0.293D-03 0.104D-02-0.296D-02-0.134D-01 Coeff: -0.219D-01 0.698D-02 0.261D+00 0.769D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=6.06D-09 MaxDP=4.68D-07 DE=-7.91D-11 OVMax= 1.36D-06 Error on total polarization charges = 0.00909 SCF Done: E(RM062X) = -1479.00897565 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0034 KE= 1.474001535847D+03 PE=-7.414926201099D+03 EE= 2.494488058853D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.88 (included in total energy above) Leave Link 502 at Wed Feb 28 01:40:28 2018, MaxMem= 3087007744 cpu: 13270.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 01:40:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61459362D+02 Leave Link 801 at Wed Feb 28 01:40:29 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 01:40:29 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 01:40:30 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 01:40:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 01:40:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43569 LenP2D= 93667. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 01:40:52 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 01:40:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 01:45:08 2018, MaxMem= 3087007744 cpu: 3062.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.26828006D+00-5.53197932D-01 1.35073041D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001342901 0.019749733 -0.008676543 2 6 0.004140088 -0.006708354 -0.000125646 3 6 0.000836770 -0.001009780 0.002888581 4 6 0.004397840 -0.001198257 0.002316383 5 6 0.000091292 0.001014082 0.002755286 6 6 0.000561544 -0.000201792 0.001039299 7 6 0.000135794 -0.000000971 0.001818425 8 8 -0.020463265 -0.008743827 -0.007261342 9 14 -0.020229697 0.018667467 0.002708716 10 1 -0.000791814 0.004426995 -0.002621570 11 6 0.004251675 -0.005226020 0.003854975 12 6 0.005332644 -0.005162565 0.002566907 13 6 0.002014473 -0.001766261 0.000869888 14 6 0.000080394 -0.000906053 -0.000376965 15 6 0.000834457 -0.000061508 -0.000579140 16 6 -0.000025729 0.000030879 -0.000741361 17 6 -0.000109843 -0.000120263 -0.000905203 18 6 0.000130377 -0.000151364 -0.000851787 19 1 -0.000025268 -0.000117033 0.000090233 20 1 0.000205199 -0.000023542 0.000116665 21 1 -0.000001080 -0.000019333 -0.000086041 22 1 0.000042072 -0.000022655 -0.000101889 23 1 0.000058534 -0.000042409 -0.000047455 24 1 0.000291619 -0.000208760 0.000393145 25 1 0.000862097 -0.000519498 -0.000054150 26 6 0.001400571 -0.000385327 0.000448097 27 6 0.002859926 -0.000376912 -0.001430669 28 1 -0.000042941 -0.000006314 0.000140945 29 1 0.000031019 -0.000264092 0.000164728 30 1 0.000022221 0.000064037 0.000610807 31 1 0.000201072 0.000078882 -0.000341729 32 1 -0.000144478 0.000170005 0.000203787 33 1 0.000058079 -0.000180219 -0.000120214 34 1 0.000547733 -0.000811831 -0.000140195 35 1 0.000805715 -0.001289925 -0.000371512 36 1 -0.000051919 0.000104420 0.000299188 37 1 0.000022095 0.000018435 0.000040999 38 1 0.000236614 -0.000547542 -0.000213792 39 8 0.003099503 -0.004300655 0.000373299 40 1 0.000698437 0.000378805 -0.000055048 41 8 0.010060368 -0.004799785 0.002143138 42 1 -0.001081288 0.000469112 -0.000741239 ------------------------------------------------------------------- Cartesian Forces: Max 0.020463265 RMS 0.004208343 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 01:45:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 300 Point Number: 14 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.998449 -0.452659 -1.039718 2 6 1.925947 -0.514682 0.759564 3 6 3.067634 -0.581875 1.548295 4 6 0.662882 -0.489137 1.358258 5 6 2.955046 -0.635294 2.927294 6 6 0.556124 -0.542369 2.738685 7 6 1.700304 -0.615480 3.521841 8 8 -0.692009 -0.387074 -1.484084 9 14 -2.034823 0.482629 -1.471468 10 1 0.236113 -0.015449 -1.499086 11 6 1.952136 -2.144642 -1.750318 12 6 3.681022 -0.039862 -1.631633 13 6 -2.597863 0.984264 0.246916 14 6 -3.529136 0.235324 0.972364 15 6 -2.050862 2.111651 0.870471 16 6 -3.893224 0.588663 2.266585 17 6 -2.407908 2.471575 2.164008 18 6 -3.331161 1.707948 2.866005 19 1 -3.983217 -0.634879 0.512235 20 1 -1.330854 2.720114 0.333249 21 1 -4.619480 -0.006848 2.805958 22 1 -1.967900 3.348342 2.622799 23 1 -3.614893 1.986908 3.873259 24 1 3.555722 0.638405 -2.477520 25 1 4.276762 0.481998 -0.883908 26 6 3.127756 -2.169552 -2.734669 27 6 4.270170 -1.376575 -2.092417 28 1 1.615427 -0.655405 4.600294 29 1 4.048954 -0.602386 1.089653 30 1 -0.226521 -0.438306 0.747426 31 1 3.423134 -3.192998 -2.968016 32 1 2.837134 -1.690084 -3.673152 33 1 4.646681 -1.928121 -1.226201 34 1 2.075691 -2.892975 -0.965926 35 1 0.981986 -2.295629 -2.219979 36 1 3.845821 -0.693607 3.539790 37 1 -0.422539 -0.521889 3.201428 38 1 5.104180 -1.232902 -2.780791 39 8 -1.777023 1.874690 -2.318557 40 1 -2.558574 2.414155 -2.462778 41 8 -3.340454 -0.303801 -2.103685 42 1 -3.154724 -1.035971 -2.697289 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11026 NET REACTION COORDINATE UP TO THIS POINT = 1.55956 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. Point Number 15 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 01:45:09 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.998023 -0.449214 -1.041285 2 6 0 1.927602 -0.517452 0.759496 3 6 0 3.068128 -0.582370 1.549514 4 6 0 0.664773 -0.489689 1.359220 5 6 0 2.955099 -0.634866 2.928550 6 6 0 0.556462 -0.542469 2.739196 7 6 0 1.700369 -0.615482 3.522705 8 8 0 -0.698664 -0.389862 -1.486456 9 14 0 -2.038442 0.485950 -1.470961 10 1 0 0.226690 -0.002824 -1.508856 11 6 0 1.954053 -2.146747 -1.748739 12 6 0 3.683430 -0.041954 -1.630513 13 6 0 -2.597061 0.983629 0.247346 14 6 0 -3.529049 0.234947 0.972201 15 6 0 -2.050465 2.111609 0.870254 16 6 0 -3.893215 0.588666 2.266238 17 6 0 -2.407914 2.471535 2.163620 18 6 0 -3.331088 1.707890 2.865621 19 1 0 -3.983258 -0.635462 0.512594 20 1 0 -1.329723 2.719943 0.333826 21 1 0 -4.619487 -0.006918 2.805463 22 1 0 -1.967678 3.348231 2.622269 23 1 0 -3.614573 1.986688 3.872962 24 1 0 3.557902 0.637427 -2.475410 25 1 0 4.281468 0.478964 -0.883891 26 6 0 3.128470 -2.169665 -2.734458 27 6 0 4.271485 -1.376900 -2.093017 28 1 0 1.615203 -0.655411 4.601160 29 1 0 4.049385 -0.603834 1.090868 30 1 0 -0.226023 -0.437958 0.750532 31 1 0 3.424395 -3.192532 -2.970019 32 1 0 2.836299 -1.689000 -3.671929 33 1 0 4.647247 -1.929229 -1.226946 34 1 0 2.079183 -2.896855 -0.966082 35 1 0 0.986342 -2.302905 -2.221703 36 1 0 3.845573 -0.692921 3.541548 37 1 0 -0.422392 -0.521733 3.201542 38 1 0 5.105592 -1.235613 -2.781926 39 8 0 -1.775939 1.873518 -2.318514 40 1 0 -2.554556 2.416999 -2.463260 41 8 0 -3.337469 -0.305260 -2.102988 42 1 0 -3.159512 -1.034242 -2.702529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803449 0.000000 3 C 2.806260 1.388936 0.000000 4 C 2.746201 1.398276 2.412657 0.000000 5 C 4.087793 2.402984 1.384655 2.780192 0.000000 6 C 4.047076 2.408289 2.779460 1.385225 2.407873 7 C 4.576708 2.774269 2.401113 2.401864 1.388433 8 O 2.733829 3.458013 4.841786 3.157024 5.736052 9 Si 4.165598 4.659534 6.028402 4.033506 6.748880 10 H 1.885605 2.881556 4.214649 2.941907 5.247310 11 C 1.839577 2.991078 3.816662 3.750666 5.016463 12 C 1.831297 3.003527 3.283781 4.272150 4.654789 13 C 4.982811 4.794592 6.020163 3.747865 6.374548 14 C 5.922054 5.512385 6.672634 4.273526 6.828474 15 C 5.157717 4.769616 5.823994 3.791880 6.069216 16 C 6.835465 6.113564 7.095442 4.770826 6.988211 17 C 6.181785 5.449982 6.300039 4.342501 6.244738 18 C 6.951002 6.086191 6.922960 4.802655 6.708846 19 H 6.182633 5.917191 7.127416 4.726755 7.346948 20 H 4.796705 4.612167 5.632429 3.915506 6.028851 21 H 7.667108 6.878299 7.810760 5.499827 7.601568 22 H 6.600682 5.795398 6.477636 4.822315 6.339764 23 H 7.847591 6.832283 7.527082 5.546544 7.136180 24 H 2.381329 3.802137 4.234123 4.934063 5.584343 25 H 2.469901 3.038791 2.918918 4.364668 4.187430 26 C 2.665464 4.047173 4.568979 5.064615 5.869866 27 C 2.671212 3.790682 3.917573 5.070844 5.244008 28 H 5.659174 3.856813 3.380661 3.382448 2.143215 29 H 2.962781 2.149241 1.083367 3.397152 2.139041 30 H 2.856066 2.155109 3.392735 1.080136 3.860320 31 H 3.644221 4.827601 5.231257 5.801999 6.446317 32 H 3.026560 4.672878 5.342457 5.609487 6.685180 33 H 3.040280 3.651786 3.466465 4.961918 4.669784 34 H 2.450141 2.943154 3.558522 3.633460 4.588244 35 H 2.419309 3.600189 4.638550 4.026682 5.760508 36 H 4.947241 3.383668 2.141224 3.862815 1.082626 37 H 4.885207 3.389112 3.862202 2.139417 3.390394 38 H 3.647635 4.812177 4.831083 6.117710 6.131480 39 O 4.611852 5.376532 6.667683 5.006750 7.497092 40 H 5.564455 6.251951 7.530812 5.781373 8.291067 41 O 5.442004 5.996650 7.378973 5.295172 8.063587 42 H 5.449968 6.175064 7.554307 5.605310 8.322080 6 7 8 9 10 6 C 0.000000 7 C 1.388431 0.000000 8 O 4.410756 5.558594 0.000000 9 Si 5.051395 6.334711 1.600717 0.000000 10 H 4.294870 5.278607 1.003285 2.317576 0.000000 11 C 4.966742 5.495203 3.192545 4.790436 2.763645 12 C 5.396554 5.551318 4.398243 5.748388 3.459101 13 C 4.299186 5.634983 2.914869 1.874118 3.468559 14 C 4.518634 5.880061 3.800850 2.872969 4.507522 15 C 4.163309 5.342403 3.693075 2.850298 3.913620 16 C 4.615494 5.858059 5.024479 4.173414 5.619147 17 C 4.266502 5.315522 4.942892 4.158033 5.152734 18 C 4.493678 5.580804 5.501890 4.687217 5.892399 19 H 5.057219 6.431546 3.852931 2.995724 4.712765 20 H 4.470664 5.520459 3.658217 2.958084 3.637493 21 H 5.204005 6.389473 5.825811 5.019215 6.488359 22 H 4.639236 5.475069 5.697838 4.995217 5.754217 23 H 5.007954 5.928117 6.547815 5.770088 6.904884 24 H 6.131306 6.402937 4.489065 5.687789 3.527198 25 H 5.295824 5.222832 5.091135 6.347123 4.130851 26 C 6.262897 6.603564 4.401382 5.945225 3.823301 27 C 6.152069 6.223081 5.103385 6.608506 4.311577 28 H 2.144900 1.082548 6.517942 7.177916 6.299693 29 H 3.862805 3.381102 5.406696 6.694195 4.661843 30 H 2.139624 3.380450 2.286880 3.012226 2.345021 31 H 6.916864 7.195063 5.201494 6.754332 4.747058 32 H 6.900341 7.362442 4.354310 5.773888 3.785781 33 H 5.864120 5.741883 5.569180 7.112741 4.830304 34 H 4.646600 5.049493 3.777861 5.352860 3.478757 35 H 5.281519 6.029549 2.653218 4.182182 2.524995 36 H 3.388901 2.146684 6.784007 7.818990 6.251330 37 H 1.082752 2.148965 4.697983 5.045724 4.783140 38 H 7.187337 7.192252 6.006907 7.464559 5.190777 39 O 6.071039 7.238762 2.641160 1.646996 2.861245 40 H 6.745549 7.945571 3.503847 2.231587 3.808117 41 O 6.218177 7.558074 2.711192 1.647101 3.625975 42 H 6.607774 7.908688 2.819544 2.254893 3.735645 11 12 13 14 15 11 C 0.000000 12 C 2.726697 0.000000 13 C 5.873351 6.634964 0.000000 14 C 6.568134 7.672721 1.398049 0.000000 15 C 6.405379 6.615831 1.399686 2.391331 0.000000 16 C 7.602175 8.543295 2.431447 1.390060 2.768367 17 C 7.460686 7.603785 2.433464 2.771056 1.389285 18 C 8.005201 8.513556 2.814020 2.407029 2.405093 19 H 6.530641 7.982685 2.147872 1.084047 3.377871 20 H 6.229361 6.051314 2.151374 3.379314 1.085032 21 H 8.278349 9.413690 3.408131 2.146720 3.851373 22 H 8.042417 7.843120 3.409945 3.853977 2.146076 23 H 8.927397 9.362931 3.896993 3.389739 3.387964 24 H 3.294239 1.091406 6.739201 7.891318 6.694809 25 H 3.613749 1.089243 6.989174 8.031737 6.770223 26 C 1.533436 2.460452 7.184437 7.990247 7.625262 27 C 2.466107 1.530294 7.630618 8.534750 7.804980 28 H 6.531471 6.594516 6.275772 6.358098 5.917193 29 H 3.851541 2.802775 6.885261 7.625635 6.680604 30 H 3.730823 4.594563 2.809970 3.378154 3.137390 31 H 2.178784 3.433295 8.003106 8.697074 8.535555 32 H 2.164845 2.756405 7.212841 8.110930 7.678315 33 H 2.751886 2.157224 7.945960 8.739092 8.098516 34 H 1.091270 3.341487 6.196598 6.709500 6.746172 35 H 1.088368 3.568709 5.453282 6.085267 6.186301 36 H 5.803326 5.215387 7.427659 7.864320 7.054392 37 H 5.726556 6.358988 3.965170 3.897928 3.875567 38 H 3.439454 2.184747 8.569270 9.529588 8.703532 39 O 5.513621 5.826413 2.837214 4.072728 3.209407 40 H 6.454911 6.756655 3.066552 4.184899 3.385216 41 O 5.613981 7.041703 2.780919 3.128149 4.042005 42 H 5.319392 6.997121 3.617999 3.905258 4.887856 16 17 18 19 20 16 C 0.000000 17 C 2.400384 0.000000 18 C 1.388491 1.388600 0.000000 19 H 2.140530 3.855001 3.384282 0.000000 20 H 3.853316 2.138305 3.382262 4.281583 0.000000 21 H 1.083032 3.383157 2.145731 2.461119 4.936326 22 H 3.383733 1.082941 2.146818 4.937925 2.457377 23 H 2.147946 2.147779 1.082973 4.278280 4.275943 24 H 8.832030 7.776601 8.782408 8.210817 6.009789 25 H 8.761323 7.616134 8.574386 8.455638 6.163626 26 C 9.050934 8.728313 9.387343 7.967045 7.293704 27 C 9.461970 8.805895 9.586612 8.687907 7.351682 28 H 6.110831 5.648439 5.750050 6.932499 6.186740 29 H 8.117170 7.232247 7.935061 8.053494 6.368313 30 H 4.098734 3.901618 4.326626 3.769939 3.371074 31 H 9.760290 9.615183 10.183584 8.575577 8.274926 32 H 9.259371 8.880623 9.608074 8.070101 7.269154 33 H 9.564602 8.979864 9.676340 8.898621 7.731428 34 H 7.633235 7.664769 8.071967 6.637286 6.697673 35 H 7.232764 7.317603 7.785084 5.912163 6.092938 36 H 7.947182 7.142727 7.597712 8.394549 6.980029 37 H 3.762232 3.738881 3.680295 4.463535 4.422162 38 H 10.478095 9.729036 10.570552 9.686137 8.171145 39 O 5.210916 4.565801 5.414903 4.379773 2.819654 40 H 5.244326 4.629524 5.431648 4.496044 3.068498 41 O 4.494229 5.174805 5.360960 2.714286 4.372752 42 H 5.278333 6.044401 6.209107 3.342842 5.163476 21 22 23 24 25 21 H 0.000000 22 H 4.280500 0.000000 23 H 2.474646 2.475944 0.000000 24 H 9.755640 7.991673 9.672991 0.000000 25 H 9.647509 7.718658 9.340683 1.755446 0.000000 26 C 9.767244 9.225640 10.315130 2.851540 3.430632 27 C 10.243113 9.137174 10.444929 2.170930 2.215021 28 H 6.520463 5.725574 5.904364 7.451399 6.203350 29 H 8.856946 7.359963 8.554947 3.807968 2.264064 30 H 4.869402 4.568588 5.206799 5.087361 4.881553 31 H 10.402326 10.155280 11.099450 3.864071 4.308873 32 H 10.018721 9.384499 10.585359 2.713785 3.815985 33 H 10.287272 9.296520 10.469057 3.055005 2.459852 34 H 8.212702 8.261625 8.926601 4.117746 4.031498 35 H 7.872057 8.007849 8.758652 3.914440 4.515129 36 H 8.524650 7.139319 7.933720 6.168984 4.598676 37 H 4.247060 4.207148 4.114973 7.029523 6.310187 38 H 11.282987 10.012398 11.432937 2.448994 2.687283 39 O 6.154425 5.159736 6.459703 5.477445 6.379271 40 H 6.156197 5.203289 6.438674 6.366253 7.278847 41 O 5.081877 6.128000 6.406388 6.969470 7.755605 42 H 5.790069 6.998572 7.250530 6.926017 7.808036 26 27 28 29 30 26 C 0.000000 27 C 1.531798 0.000000 28 H 7.641612 7.237982 0.000000 29 H 4.234741 3.283913 4.272008 0.000000 30 H 5.137761 5.403236 4.273726 4.292139 0.000000 31 H 1.090558 2.187056 8.187362 4.856210 5.895398 32 H 1.093277 2.156416 8.426350 5.033230 5.522778 33 H 2.153389 1.093774 6.691989 2.736124 5.466540 34 H 2.181047 2.895935 6.019429 3.656596 3.782447 35 H 2.206668 3.415584 7.047067 4.821017 3.712416 36 H 6.487161 5.691884 2.469561 2.460753 4.942941 37 H 7.110584 7.127142 2.475599 4.945552 2.460291 38 H 2.187171 1.091005 8.187149 4.063650 6.445202 39 O 6.369738 6.869309 8.110315 7.189962 4.142970 40 H 7.308065 7.818285 8.759716 8.085128 4.888896 41 O 6.758930 7.684055 8.342492 8.053291 4.223895 42 H 6.389752 7.463822 8.734145 8.157408 4.569961 31 32 33 34 35 31 H 0.000000 32 H 1.760438 0.000000 33 H 2.475804 3.052078 0.000000 34 H 2.431622 3.058390 2.756684 0.000000 35 H 2.701022 2.429481 3.812007 1.767388 0.000000 36 H 6.987556 7.351534 4.990959 5.319416 6.631916 37 H 7.747200 7.695856 6.877049 5.410007 5.879515 38 H 2.586761 2.479386 1.763277 3.900791 4.291991 39 O 7.289224 5.982976 7.543853 6.280724 5.008201 40 H 8.214104 6.883417 8.502007 7.207643 5.905405 41 O 7.403438 6.518568 8.195146 6.111386 4.764454 42 H 6.933801 6.108862 7.995238 5.824817 4.362202 36 37 38 39 40 36 H 0.000000 37 H 4.284908 0.000000 38 H 6.470586 8.177416 0.000000 39 O 8.516356 6.167685 7.565508 0.000000 40 H 9.310798 6.728466 8.492408 0.960504 0.000000 41 O 9.143695 6.056615 8.521256 2.689219 2.855423 42 H 9.390218 6.527829 8.267938 3.242963 3.512020 41 42 41 O 0.000000 42 H 0.960486 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3517955 0.1848935 0.1355249 Leave Link 202 at Wed Feb 28 01:45:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.1804696279 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029885584 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.1774810695 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3668 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.50D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.41% GePol: Cavity surface area = 408.050 Ang**2 GePol: Cavity volume = 510.370 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157464997 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.1617345698 Hartrees. Leave Link 301 at Wed Feb 28 01:45:10 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43559 LenP2D= 93647. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.26D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 01:45:12 2018, MaxMem= 3087007744 cpu: 33.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 01:45:13 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000053 -0.000026 -0.000054 Rot= 1.000000 -0.000006 0.000006 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.44942561501 Leave Link 401 at Wed Feb 28 01:45:22 2018, MaxMem= 3087007744 cpu: 100.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3472. Iteration 1 A*A^-1 deviation from orthogonality is 7.62D-15 for 1488 230. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-12 for 1547 1464. E= -1479.01009367553 DIIS: error= 2.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01009367553 IErMin= 1 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-05 BMatP= 9.47D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.693 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=1.70D-03 OVMax= 2.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.89D-05 CP: 1.00D+00 E= -1479.01018032849 Delta-E= -0.000086652964 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01018032849 IErMin= 2 ErrMin= 4.28D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-06 BMatP= 9.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-03 0.100D+01 Coeff: -0.350D-03 0.100D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=6.22D-04 DE=-8.67D-05 OVMax= 8.37D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.06D-06 CP: 1.00D+00 1.05D+00 E= -1479.01018276613 Delta-E= -0.000002437635 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01018276613 IErMin= 2 ErrMin= 4.28D-05 ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-06 BMatP= 5.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.514D+00 0.535D+00 Coeff: -0.491D-01 0.514D+00 0.535D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=2.26D-04 DE=-2.44D-06 OVMax= 5.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.07D+00 6.26D-01 E= -1479.01018695295 Delta-E= -0.000004186826 Rises=F Damp=F DIIS: error= 9.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01018695295 IErMin= 4 ErrMin= 9.58D-06 ErrMax= 9.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 4.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.706D-01 0.174D+00 0.771D+00 Coeff: -0.156D-01 0.706D-01 0.174D+00 0.771D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=8.65D-07 MaxDP=4.25D-05 DE=-4.19D-06 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.15D-07 CP: 1.00D+00 1.07D+00 6.52D-01 1.11D+00 E= -1479.01018710824 Delta-E= -0.000000155291 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01018710824 IErMin= 5 ErrMin= 4.45D-06 ErrMax= 4.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.443D-01 0.280D-02 0.330D+00 0.712D+00 Coeff: 0.196D-03-0.443D-01 0.280D-02 0.330D+00 0.712D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=3.68D-05 DE=-1.55D-07 OVMax= 5.33D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 1.07D+00 6.74D-01 1.19D+00 9.27D-01 E= -1479.01018713975 Delta-E= -0.000000031508 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01018713975 IErMin= 6 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 3.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.257D-01-0.113D-01 0.884D-01 0.317D+00 0.630D+00 Coeff: 0.127D-02-0.257D-01-0.113D-01 0.884D-01 0.317D+00 0.630D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=5.38D-06 DE=-3.15D-08 OVMax= 1.69D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.00D-08 CP: 1.00D+00 1.07D+00 6.77D-01 1.20D+00 9.62D-01 CP: 9.71D-01 E= -1479.01018714287 Delta-E= -0.000000003120 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01018714287 IErMin= 7 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 2.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-03-0.430D-02-0.382D-02-0.318D-02 0.331D-01 0.206D+00 Coeff-Com: 0.772D+00 Coeff: 0.400D-03-0.430D-02-0.382D-02-0.318D-02 0.331D-01 0.206D+00 Coeff: 0.772D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=2.90D-06 DE=-3.12D-09 OVMax= 7.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 1.07D+00 6.77D-01 1.21D+00 9.87D-01 CP: 1.07D+00 1.02D+00 E= -1479.01018714302 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01018714302 IErMin= 8 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04 0.154D-02-0.705D-04-0.138D-01-0.297D-01 0.340D-02 Coeff-Com: 0.357D+00 0.681D+00 Coeff: 0.128D-04 0.154D-02-0.705D-04-0.138D-01-0.297D-01 0.340D-02 Coeff: 0.357D+00 0.681D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.20D-06 DE=-1.54D-10 OVMax= 2.91D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.42D-09 CP: 1.00D+00 1.07D+00 6.77D-01 1.21D+00 9.92D-01 CP: 1.09D+00 1.12D+00 9.71D-01 E= -1479.01018714298 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 8.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1479.01018714302 IErMin= 9 ErrMin= 8.21D-08 ErrMax= 8.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-12 BMatP= 4.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-04 0.119D-02 0.552D-03-0.527D-02-0.169D-01-0.254D-01 Coeff-Com: 0.527D-01 0.274D+00 0.719D+00 Coeff: -0.447D-04 0.119D-02 0.552D-03-0.527D-02-0.169D-01-0.254D-01 Coeff: 0.527D-01 0.274D+00 0.719D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.72D-09 MaxDP=4.36D-07 DE= 4.00D-11 OVMax= 1.31D-06 Error on total polarization charges = 0.00910 SCF Done: E(RM062X) = -1479.01018714 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0034 KE= 1.474000230867D+03 PE=-7.414415208816D+03 EE= 2.494243056236D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.88 (included in total energy above) Leave Link 502 at Wed Feb 28 02:01:55 2018, MaxMem= 3087007744 cpu: 11843.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 02:01:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.63016927D+02 Leave Link 801 at Wed Feb 28 02:01:56 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 02:01:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 02:01:57 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 02:01:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 02:01:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43559 LenP2D= 93647. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 02:02:19 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 02:02:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 02:06:34 2018, MaxMem= 3087007744 cpu: 3049.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.23228859D+00-5.23738680D-01 1.26029512D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001651382 0.017835964 -0.008261636 2 6 0.003336805 -0.005805758 -0.000246072 3 6 0.001178881 -0.001290028 0.002497501 4 6 0.003949478 -0.001339819 0.002000514 5 6 0.000096654 0.000905948 0.002793902 6 6 0.000876739 -0.000239578 0.001216567 7 6 0.000130127 0.000016909 0.002022234 8 8 -0.015708492 -0.006604681 -0.007130294 9 14 -0.019070408 0.016155710 0.002726287 10 1 -0.003438188 0.002096316 -0.002121959 11 6 0.004189439 -0.004421346 0.003298206 12 6 0.005204825 -0.004336604 0.002369564 13 6 0.001435955 -0.001188187 0.001081974 14 6 0.000170684 -0.000859062 -0.000259412 15 6 0.000812182 -0.000192072 -0.000410534 16 6 -0.000020402 -0.000052893 -0.000720708 17 6 -0.000013330 -0.000092592 -0.000853570 18 6 0.000125185 -0.000126520 -0.000844803 19 1 0.000006838 -0.000073616 0.000019260 20 1 0.000141159 -0.000045313 0.000054210 21 1 -0.000012505 -0.000004079 -0.000056072 22 1 0.000021100 -0.000008781 -0.000064325 23 1 0.000037145 -0.000023363 -0.000043078 24 1 0.000424753 -0.000130985 0.000281520 25 1 0.000667550 -0.000509104 0.000055963 26 6 0.001569777 -0.000364040 0.000457786 27 6 0.002830117 -0.001269865 -0.001372522 28 1 -0.000023198 0.000010211 0.000139276 29 1 0.000129510 -0.000192188 0.000242164 30 1 0.000130231 0.000050735 0.000218833 31 1 0.000170436 0.000087616 -0.000303009 32 1 -0.000142938 0.000161267 0.000206080 33 1 0.000147168 -0.000233595 -0.000145329 34 1 0.000584156 -0.000304964 0.000086125 35 1 0.000545970 -0.000929829 -0.000057493 36 1 -0.000039203 0.000136276 0.000247499 37 1 0.000021210 0.000037761 -0.000016874 38 1 0.000177149 -0.000313749 -0.000123085 39 8 0.003061016 -0.002922250 -0.000182632 40 1 0.000735974 0.000503875 -0.000097038 41 8 0.007774296 -0.004790185 0.001813672 42 1 -0.000562461 0.000666456 -0.000518692 ------------------------------------------------------------------- Cartesian Forces: Max 0.019070408 RMS 0.003679393 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 02:06:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 300 Point Number: 15 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.998023 -0.449214 -1.041285 2 6 1.927602 -0.517452 0.759496 3 6 3.068128 -0.582370 1.549514 4 6 0.664773 -0.489689 1.359220 5 6 2.955099 -0.634866 2.928550 6 6 0.556462 -0.542469 2.739196 7 6 1.700369 -0.615482 3.522705 8 8 -0.698664 -0.389862 -1.486456 9 14 -2.038442 0.485950 -1.470961 10 1 0.226690 -0.002824 -1.508856 11 6 1.954053 -2.146747 -1.748739 12 6 3.683430 -0.041954 -1.630513 13 6 -2.597061 0.983629 0.247346 14 6 -3.529049 0.234947 0.972201 15 6 -2.050465 2.111609 0.870254 16 6 -3.893215 0.588666 2.266238 17 6 -2.407914 2.471535 2.163620 18 6 -3.331088 1.707890 2.865621 19 1 -3.983258 -0.635462 0.512594 20 1 -1.329723 2.719943 0.333826 21 1 -4.619487 -0.006918 2.805463 22 1 -1.967678 3.348231 2.622269 23 1 -3.614573 1.986688 3.872962 24 1 3.557902 0.637427 -2.475410 25 1 4.281468 0.478964 -0.883891 26 6 3.128470 -2.169665 -2.734458 27 6 4.271485 -1.376900 -2.093017 28 1 1.615203 -0.655411 4.601160 29 1 4.049385 -0.603834 1.090868 30 1 -0.226023 -0.437958 0.750532 31 1 3.424395 -3.192532 -2.970019 32 1 2.836299 -1.689000 -3.671929 33 1 4.647247 -1.929229 -1.226946 34 1 2.079183 -2.896855 -0.966082 35 1 0.986342 -2.302905 -2.221703 36 1 3.845573 -0.692921 3.541548 37 1 -0.422392 -0.521733 3.201542 38 1 5.105592 -1.235613 -2.781926 39 8 -1.775939 1.873518 -2.318514 40 1 -2.554556 2.416999 -2.463260 41 8 -3.337469 -0.305260 -2.102988 42 1 -3.159512 -1.034242 -2.702529 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11109 NET REACTION COORDINATE UP TO THIS POINT = 1.67065 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. Point Number 16 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 02:06:35 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.997667 -0.445858 -1.042891 2 6 0 1.929164 -0.520197 0.759362 3 6 0 3.068774 -0.583069 1.550708 4 6 0 0.666650 -0.490397 1.360110 5 6 0 2.955149 -0.634424 2.929925 6 6 0 0.556938 -0.542594 2.739813 7 6 0 1.700444 -0.615460 3.523764 8 8 0 -0.704455 -0.392181 -1.489146 9 14 0 -2.042481 0.489220 -1.470360 10 1 0 0.209587 0.007978 -1.520722 11 6 0 1.956110 -2.148701 -1.747172 12 6 0 3.686015 -0.044004 -1.629367 13 6 0 -2.596467 0.983134 0.247928 14 6 0 -3.528959 0.234517 0.972103 15 6 0 -2.050068 2.111497 0.870085 16 6 0 -3.893235 0.588616 2.265901 17 6 0 -2.407909 2.471499 2.163217 18 6 0 -3.331033 1.707829 2.865201 19 1 0 -3.983200 -0.635904 0.512616 20 1 0 -1.328908 2.719657 0.334051 21 1 0 -4.619558 -0.006901 2.805127 22 1 0 -1.967604 3.348154 2.621873 23 1 0 -3.614368 1.986559 3.872613 24 1 0 3.560936 0.636543 -2.473517 25 1 0 4.285584 0.475793 -0.883219 26 6 0 3.129258 -2.169857 -2.734236 27 6 0 4.272899 -1.377679 -2.093663 28 1 0 1.615058 -0.655284 4.602179 29 1 0 4.050279 -0.604932 1.092569 30 1 0 -0.224641 -0.437718 0.751828 31 1 0 3.425464 -3.192150 -2.971941 32 1 0 2.835405 -1.687990 -3.670635 33 1 0 4.648380 -1.930846 -1.227972 34 1 0 2.083080 -2.898448 -0.964747 35 1 0 0.989576 -2.308369 -2.221439 36 1 0 3.845449 -0.691970 3.543169 37 1 0 -0.422255 -0.521454 3.201415 38 1 0 5.106861 -1.237322 -2.782846 39 8 0 -1.774787 1.872596 -2.318661 40 1 0 -2.549987 2.420685 -2.464012 41 8 0 -3.334919 -0.306981 -2.102250 42 1 0 -3.161494 -1.031701 -2.706963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805086 0.000000 3 C 2.809422 1.388846 0.000000 4 C 2.747363 1.398473 2.411455 0.000000 5 C 4.090917 2.403547 1.384843 2.778901 0.000000 6 C 4.048939 2.409500 2.779375 1.385042 2.407486 7 C 4.579459 2.775483 2.401318 2.401201 1.388268 8 O 2.739249 3.465274 4.849166 3.163517 5.742785 9 Si 4.168920 4.665248 6.033372 4.038638 6.752880 10 H 1.905654 2.904254 4.237684 2.959134 5.268685 11 C 1.843207 2.989224 3.816442 3.750717 5.016607 12 C 1.831928 3.003217 3.283969 4.272330 4.655095 13 C 4.981395 4.796134 6.020397 3.749156 6.374170 14 C 5.921714 5.514159 6.673328 4.275416 6.828746 15 C 5.155938 4.772039 5.824644 3.793486 6.069202 16 C 6.835274 6.115509 7.096049 4.772555 6.988355 17 C 6.180550 5.452637 6.300762 4.344045 6.244757 18 C 6.950295 6.088377 6.923412 4.804058 6.708683 19 H 6.182757 5.918641 7.128166 4.728691 7.347385 20 H 4.794012 4.614388 5.632749 3.916567 6.028396 21 H 7.667306 6.879999 7.811273 5.501440 7.601680 22 H 6.599121 5.798093 6.478195 4.823465 6.339505 23 H 7.846895 6.834244 7.527191 5.547530 7.135598 24 H 2.379516 3.801610 4.233682 4.933922 5.583863 25 H 2.471741 3.040195 2.919900 4.366089 4.188402 26 C 2.667080 4.045594 4.569715 5.064454 5.871166 27 C 2.673779 3.790531 3.919536 5.071573 5.246459 28 H 5.661897 3.857999 3.380826 3.381964 2.143061 29 H 2.966263 2.148799 1.083385 3.396122 2.139172 30 H 2.856525 2.155396 3.392037 1.080361 3.859257 31 H 3.647185 4.827097 5.233439 5.803205 6.449433 32 H 3.024853 4.670106 5.342072 5.607684 6.685188 33 H 3.043966 3.651516 3.468821 4.962584 4.672885 34 H 2.455320 2.941483 3.558101 3.634548 4.588549 35 H 2.423668 3.600772 4.639915 4.029491 5.762129 36 H 4.950436 3.383967 2.141257 3.861494 1.082595 37 H 4.886294 3.390103 3.862113 2.139412 3.390181 38 H 3.649787 4.812407 4.833377 6.118615 6.134257 39 O 4.608061 5.377632 6.668012 5.007764 7.497006 40 H 5.560379 6.253137 7.530670 5.783171 8.290644 41 O 5.438565 5.995402 7.377506 5.294726 8.061945 42 H 5.452457 6.179955 7.559449 5.611486 8.327404 6 7 8 9 10 6 C 0.000000 7 C 1.388342 0.000000 8 O 4.415635 5.564410 0.000000 9 Si 5.054421 6.338065 1.602352 0.000000 10 H 4.309981 5.296995 0.998297 2.303463 0.000000 11 C 4.966920 5.495358 3.198523 4.798331 2.784400 12 C 5.397170 5.551920 4.406486 5.755456 3.478514 13 C 4.298988 5.634717 2.913525 1.871728 3.457310 14 C 4.519209 5.880483 3.798463 2.870561 4.499136 15 C 4.163720 5.342719 3.693920 2.847722 3.904714 16 C 4.616088 5.858434 5.023013 4.170710 5.613271 17 C 4.267029 5.315916 4.943903 4.155220 5.147002 18 C 4.494046 5.580962 5.501754 4.684278 5.887428 19 H 5.057862 6.432047 3.849236 2.994075 4.704095 20 H 4.470614 5.520348 3.660263 2.956338 3.627720 21 H 5.204551 6.389773 5.823852 5.016697 6.483350 22 H 4.639520 5.475237 5.699661 4.992543 5.749612 23 H 5.007958 5.927851 6.547859 5.767166 6.901121 24 H 6.131328 6.402837 4.496757 5.694410 3.540403 25 H 5.297761 5.224489 5.101080 6.355259 4.151989 26 C 6.263387 6.604561 4.405421 5.951046 3.839278 27 C 6.153716 6.225270 5.109864 6.614971 4.331144 28 H 2.144930 1.082523 6.523314 7.180753 6.317055 29 H 3.862736 3.381205 5.414612 6.699813 4.685708 30 H 2.138679 3.379522 2.292218 3.016932 2.356201 31 H 6.919011 7.197861 5.205261 6.760595 4.763267 32 H 6.899071 7.361918 4.355298 5.777129 3.793857 33 H 5.866043 5.744525 5.575711 7.119206 4.852589 34 H 4.647894 5.050265 3.785066 5.362106 3.502341 35 H 5.283859 6.031470 2.660409 4.193328 2.542607 36 H 3.388509 2.146457 6.790854 7.822940 6.273149 37 H 1.082748 2.149092 4.700821 5.046986 4.793547 38 H 7.189172 7.194700 6.013262 7.471054 5.208360 39 O 6.071099 7.238893 2.638734 1.644690 2.837473 40 H 6.746392 7.945930 3.502651 2.230575 3.784997 41 O 6.216722 7.556591 2.702312 1.644268 3.605676 42 H 6.613118 7.914142 2.815866 2.257117 3.721866 11 12 13 14 15 11 C 0.000000 12 C 2.726939 0.000000 13 C 5.874928 6.636929 0.000000 14 C 6.569640 7.674703 1.397998 0.000000 15 C 6.406932 6.617862 1.399583 2.391773 0.000000 16 C 7.603453 8.545078 2.430939 1.389963 2.768525 17 C 7.462041 7.605745 2.432923 2.771208 1.389188 18 C 8.006291 8.515224 2.813341 2.406999 2.405059 19 H 6.532273 7.984691 2.148109 1.084019 3.378312 20 H 6.230870 6.053287 2.151658 3.379831 1.085018 21 H 8.279501 9.415342 3.407687 2.146547 3.851529 22 H 8.043600 7.844947 3.409458 3.854128 2.145900 23 H 8.928190 9.364323 3.896321 3.389675 3.387893 24 H 3.295546 1.091503 6.740920 7.893069 6.696158 25 H 3.613977 1.089224 6.992819 8.035391 6.774222 26 C 1.533303 2.459668 7.184607 7.990608 7.625387 27 C 2.466179 1.529279 7.631820 8.536222 7.806284 28 H 6.531529 6.595051 6.275417 6.358468 5.917496 29 H 3.851350 2.802903 6.885827 7.626535 6.681521 30 H 3.732042 4.595469 2.810391 3.379192 3.137621 31 H 2.178955 3.432378 8.004012 8.698363 8.536468 32 H 2.164514 2.755541 7.210775 8.109018 7.676072 33 H 2.750517 2.155791 7.947161 8.740595 8.100098 34 H 1.091068 3.340505 6.199631 6.712811 6.749005 35 H 1.088399 3.570530 5.458157 6.089511 6.191298 36 H 5.803392 5.215401 7.427170 7.864518 7.054213 37 H 5.726523 6.359426 3.964097 3.897811 3.875217 38 H 3.439543 2.184794 8.570722 9.531177 8.705178 39 O 5.515163 5.828279 2.837901 4.073027 3.209509 40 H 6.457404 6.757148 3.069745 4.188628 3.385516 41 O 5.613644 7.041753 2.780835 3.127702 4.041614 42 H 5.325295 7.001796 3.620801 3.908179 4.889808 16 17 18 19 20 16 C 0.000000 17 C 2.400414 0.000000 18 C 1.388477 1.388572 0.000000 19 H 2.140457 3.855124 3.384238 0.000000 20 H 3.853460 2.138147 3.382162 4.282165 0.000000 21 H 1.083029 3.383181 2.145742 2.460935 4.936468 22 H 3.383758 1.082939 2.146815 4.938048 2.457045 23 H 2.147913 2.147730 1.082980 4.278192 4.275766 24 H 8.833405 7.777755 8.783439 8.212801 6.011021 25 H 8.764860 7.620135 8.577961 8.459138 6.167592 26 C 9.051296 8.728542 9.387519 7.967566 7.293626 27 C 9.463502 8.807406 9.588039 8.689424 7.352700 28 H 6.111201 5.648856 5.750237 6.932921 6.186605 29 H 8.117923 7.233181 7.935670 8.054445 6.368979 30 H 4.099313 3.901567 4.326592 3.771374 3.370899 31 H 9.761789 9.616393 10.184904 8.576993 8.275451 32 H 9.257429 8.878487 9.605920 8.068447 7.266799 33 H 9.566297 8.981761 9.678071 8.900039 7.732727 34 H 7.636298 7.667429 8.074584 6.640892 6.700122 35 H 7.236753 7.322244 7.789187 5.916139 6.098110 36 H 7.947234 7.142568 7.597405 8.394946 6.979370 37 H 3.762332 3.738776 3.680181 4.463526 4.421380 38 H 10.479772 9.730912 10.572247 9.687671 8.172628 39 O 5.211011 4.565825 5.414931 4.380158 2.820141 40 H 5.247177 4.629689 5.433112 4.500794 3.067503 41 O 4.493835 5.174312 5.360508 2.714034 4.372662 42 H 5.281122 6.046400 6.211504 3.346273 5.165154 21 22 23 24 25 21 H 0.000000 22 H 4.280519 0.000000 23 H 2.474635 2.475908 0.000000 24 H 9.756976 7.992534 9.673722 0.000000 25 H 9.650826 7.722596 9.343960 1.754994 0.000000 26 C 9.767654 9.225744 10.315170 2.851351 3.429697 27 C 10.244656 9.138581 10.446220 2.169855 2.213752 28 H 6.520755 5.725784 5.904108 7.451224 6.204888 29 H 8.857572 7.360746 8.555190 3.807583 2.264304 30 H 4.870004 4.568131 5.206406 5.087974 4.883647 31 H 10.403975 10.156354 11.100728 3.863376 4.307711 32 H 10.016887 9.382287 10.583121 2.713474 3.815058 33 H 10.288932 9.298408 10.470675 3.053752 2.458127 34 H 8.215738 8.263893 8.928844 4.117840 4.030282 35 H 7.875628 8.012419 8.762430 3.917645 4.517307 36 H 8.524692 7.138836 7.932963 6.168177 4.598945 37 H 4.247253 4.206881 4.114635 7.029340 6.312091 38 H 11.284618 10.014271 11.434525 2.448865 2.686604 39 O 6.154546 5.159779 6.459792 5.479210 6.382761 40 H 6.159555 5.202461 6.440045 6.366053 7.280559 41 O 5.081603 6.127552 6.406044 6.969999 7.756986 42 H 5.793038 7.000357 7.252985 6.930267 7.813933 26 27 28 29 30 26 C 0.000000 27 C 1.531599 0.000000 28 H 7.642625 7.240185 0.000000 29 H 4.235765 3.286149 4.272025 0.000000 30 H 5.138247 5.404462 4.272825 4.291737 0.000000 31 H 1.090562 2.186738 8.190272 4.858429 5.897170 32 H 1.093338 2.156275 8.425864 5.033592 5.521344 33 H 2.152601 1.093801 6.694682 2.738738 5.467666 34 H 2.180923 2.895254 6.020092 3.655495 3.785154 35 H 2.204627 3.415072 7.048808 4.822059 3.716716 36 H 6.488674 5.694452 2.469310 2.460685 4.941847 37 H 7.110726 7.128495 2.476025 4.945479 2.458971 38 H 2.186983 1.090947 8.189631 4.066340 6.446564 39 O 6.368970 6.869456 8.110441 7.190690 4.143478 40 H 7.307525 7.817705 8.760151 8.084995 4.890740 41 O 6.756870 7.682797 8.341041 8.052130 4.223350 42 H 6.392942 7.467666 8.739605 8.162613 4.576151 31 32 33 34 35 31 H 0.000000 32 H 1.760352 0.000000 33 H 2.475448 3.051632 0.000000 34 H 2.432505 3.058272 2.754325 0.000000 35 H 2.697752 2.427369 3.810032 1.767263 0.000000 36 H 6.990990 7.351952 4.994326 5.319379 6.633209 37 H 7.749056 7.694038 6.878750 5.411442 5.881639 38 H 2.585383 2.480077 1.763182 3.899753 4.291194 39 O 7.288418 5.979923 7.544060 6.283238 5.013146 40 H 8.213886 6.880378 8.501771 7.211538 5.911963 41 O 7.401576 6.514592 8.193556 6.112636 4.766657 42 H 6.937274 6.109188 7.999376 5.833148 4.370012 36 37 38 39 40 36 H 0.000000 37 H 4.284760 0.000000 38 H 6.473564 8.178934 0.000000 39 O 8.516166 6.167013 7.565985 0.000000 40 H 9.310018 6.729078 8.491760 0.960450 0.000000 41 O 9.142026 6.054623 8.520116 2.689127 2.861319 42 H 9.395574 6.532435 8.271259 3.241709 3.514531 41 42 41 O 0.000000 42 H 0.959673 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3516391 0.1848273 0.1354766 Leave Link 202 at Wed Feb 28 02:06:36 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1966.9033882239 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029873785 Hartrees. Nuclear repulsion after empirical dispersion term = 1966.9004008453 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3672 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 240 GePol: Fraction of low-weight points (<1% of avg) = 6.54% GePol: Cavity surface area = 408.135 Ang**2 GePol: Cavity volume = 510.436 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157498543 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1966.8846509910 Hartrees. Leave Link 301 at Wed Feb 28 02:06:36 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43554 LenP2D= 93632. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.27D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 02:06:39 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 02:06:39 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000033 0.000003 -0.000051 Rot= 1.000000 -0.000005 0.000007 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45055747808 Leave Link 401 at Wed Feb 28 02:06:48 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 5.64D-15 for 1860 191. Iteration 1 A^-1*A deviation from unit magnitude is 1.31D-14 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 5.36D-12 for 1495 1466. E= -1479.01113766074 DIIS: error= 2.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01113766074 IErMin= 1 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.693 Goal= None Shift= 0.000 RMSDP=3.76D-05 MaxDP=1.84D-03 OVMax= 4.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.76D-05 CP: 1.00D+00 E= -1479.01125445384 Delta-E= -0.000116793100 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01125445384 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 5.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-06 BMatP= 1.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-01 0.972D+00 Coeff: 0.275D-01 0.972D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=8.81D-06 MaxDP=9.42D-04 DE=-1.17D-04 OVMax= 1.35D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.51D-06 CP: 1.00D+00 1.05D+00 E= -1479.01125830641 Delta-E= -0.000003852575 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01125830641 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 8.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-01 0.507D+00 0.549D+00 Coeff: -0.564D-01 0.507D+00 0.549D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=3.10D-04 DE=-3.85D-06 OVMax= 5.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 1.09D+00 6.56D-01 E= -1479.01126430253 Delta-E= -0.000005996115 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01126430253 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.668D-01 0.156D+00 0.794D+00 Coeff: -0.170D-01 0.668D-01 0.156D+00 0.794D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=6.57D-05 DE=-6.00D-06 OVMax= 1.94D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.94D-07 CP: 1.00D+00 1.09D+00 6.82D-01 1.11D+00 E= -1479.01126447715 Delta-E= -0.000000174619 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01126447715 IErMin= 5 ErrMin= 5.18D-06 ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-03-0.354D-01 0.234D-02 0.362D+00 0.672D+00 Coeff: -0.829D-03-0.354D-01 0.234D-02 0.362D+00 0.672D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=3.22D-05 DE=-1.75D-07 OVMax= 7.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 1.09D+00 7.03D-01 1.19D+00 9.51D-01 E= -1479.01126452274 Delta-E= -0.000000045591 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01126452274 IErMin= 6 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.214D-01-0.141D-01 0.707D-01 0.282D+00 0.682D+00 Coeff: 0.128D-02-0.214D-01-0.141D-01 0.707D-01 0.282D+00 0.682D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=7.71D-06 DE=-4.56D-08 OVMax= 2.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.09D+00 7.05D-01 1.21D+00 9.77D-01 CP: 9.37D-01 E= -1479.01126452699 Delta-E= -0.000000004253 Rises=F Damp=F DIIS: error= 7.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01126452699 IErMin= 7 ErrMin= 7.51D-07 ErrMax= 7.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-03-0.494D-02-0.538D-02-0.609D-02 0.422D-01 0.258D+00 Coeff-Com: 0.716D+00 Coeff: 0.559D-03-0.494D-02-0.538D-02-0.609D-02 0.422D-01 0.258D+00 Coeff: 0.716D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.05D-08 MaxDP=3.69D-06 DE=-4.25D-09 OVMax= 1.17D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 1.09D+00 7.05D-01 1.22D+00 1.00D+00 CP: 1.03D+00 1.01D+00 E= -1479.01126452758 Delta-E= -0.000000000587 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01126452758 IErMin= 8 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-11 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-04 0.902D-03-0.272D-03-0.131D-01-0.214D-01 0.163D-01 Coeff-Com: 0.306D+00 0.712D+00 Coeff: 0.551D-04 0.902D-03-0.272D-03-0.131D-01-0.214D-01 0.163D-01 Coeff: 0.306D+00 0.712D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.07D-06 DE=-5.87D-10 OVMax= 3.33D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.09D+00 7.05D-01 1.22D+00 1.00D+00 CP: 1.05D+00 1.12D+00 1.01D+00 E= -1479.01126452748 Delta-E= 0.000000000098 Rises=F Damp=F DIIS: error= 6.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1479.01126452758 IErMin= 9 ErrMin= 6.82D-08 ErrMax= 6.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-12 BMatP= 5.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-04 0.106D-02 0.704D-03-0.457D-02-0.153D-01-0.309D-01 Coeff-Com: 0.325D-01 0.288D+00 0.729D+00 Coeff: -0.527D-04 0.106D-02 0.704D-03-0.457D-02-0.153D-01-0.309D-01 Coeff: 0.325D-01 0.288D+00 0.729D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=5.13D-07 DE= 9.78D-11 OVMax= 2.00D-06 Error on total polarization charges = 0.00911 SCF Done: E(RM062X) = -1479.01126453 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0034 KE= 1.474009606817D+03 PE=-7.413875080258D+03 EE= 2.493969557922D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.88 (included in total energy above) Leave Link 502 at Wed Feb 28 02:23:27 2018, MaxMem= 3087007744 cpu: 11919.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 02:23:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.63596436D+02 Leave Link 801 at Wed Feb 28 02:23:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 02:23:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 02:23:27 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 02:23:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 02:23:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43554 LenP2D= 93632. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 02:23:50 2018, MaxMem= 3087007744 cpu: 263.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 02:23:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 02:28:04 2018, MaxMem= 3087007744 cpu: 3050.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.16676740D+00-4.87707423D-01 1.15988853D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001837138 0.016499516 -0.008029850 2 6 0.002922703 -0.005067458 -0.000261049 3 6 0.001356111 -0.001481032 0.002271501 4 6 0.003557076 -0.001457615 0.001575374 5 6 0.000130302 0.000804554 0.002653389 6 6 0.000997418 -0.000275455 0.001198372 7 6 0.000160379 0.000038870 0.002156297 8 8 -0.016212884 -0.006259715 -0.006972748 9 14 -0.017941289 0.014096681 0.002730250 10 1 -0.001425901 0.001742059 -0.001747265 11 6 0.004036017 -0.003352195 0.002912902 12 6 0.005056777 -0.003791876 0.002211059 13 6 0.000969831 -0.000765469 0.001176401 14 6 0.000209343 -0.000822529 -0.000165422 15 6 0.000802912 -0.000226697 -0.000270984 16 6 -0.000030791 -0.000125190 -0.000646800 17 6 0.000065699 -0.000052954 -0.000747727 18 6 0.000114389 -0.000109149 -0.000841639 19 1 0.000015393 -0.000058968 -0.000014318 20 1 0.000113288 -0.000046385 0.000017220 21 1 -0.000012512 0.000007332 -0.000048506 22 1 0.000007100 -0.000009682 -0.000055342 23 1 0.000024630 -0.000014100 -0.000060668 24 1 0.000533520 -0.000115464 0.000276944 25 1 0.000590557 -0.000490205 0.000150024 26 6 0.001581481 -0.000399237 0.000418568 27 6 0.002813044 -0.001765171 -0.001171801 28 1 -0.000021629 0.000029322 0.000165888 29 1 0.000159142 -0.000152437 0.000280935 30 1 0.000266518 0.000024561 0.000154649 31 1 0.000156278 0.000043754 -0.000291759 32 1 -0.000127515 0.000154197 0.000197947 33 1 0.000210625 -0.000274832 -0.000168998 34 1 0.000622337 -0.000148873 0.000318064 35 1 0.000437013 -0.000801278 0.000115728 36 1 -0.000011110 0.000157312 0.000249797 37 1 0.000023646 0.000047953 -0.000024483 38 1 0.000200205 -0.000220706 -0.000147331 39 8 0.003052874 -0.001913010 -0.000576733 40 1 0.000748175 0.000614137 -0.000125438 41 8 0.005799650 -0.004326970 0.001953775 42 1 -0.000113667 0.000264402 -0.000816223 ------------------------------------------------------------------- Cartesian Forces: Max 0.017941289 RMS 0.003426280 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 02:28:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 300 Point Number: 16 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.997667 -0.445858 -1.042891 2 6 1.929164 -0.520197 0.759362 3 6 3.068774 -0.583069 1.550708 4 6 0.666650 -0.490397 1.360110 5 6 2.955149 -0.634424 2.929925 6 6 0.556938 -0.542594 2.739813 7 6 1.700444 -0.615460 3.523764 8 8 -0.704455 -0.392181 -1.489146 9 14 -2.042481 0.489220 -1.470360 10 1 0.209587 0.007978 -1.520722 11 6 1.956110 -2.148701 -1.747172 12 6 3.686015 -0.044004 -1.629367 13 6 -2.596467 0.983134 0.247928 14 6 -3.528959 0.234517 0.972103 15 6 -2.050068 2.111497 0.870085 16 6 -3.893235 0.588616 2.265901 17 6 -2.407909 2.471499 2.163217 18 6 -3.331033 1.707829 2.865201 19 1 -3.983200 -0.635904 0.512616 20 1 -1.328908 2.719657 0.334051 21 1 -4.619558 -0.006901 2.805127 22 1 -1.967604 3.348154 2.621873 23 1 -3.614368 1.986559 3.872613 24 1 3.560936 0.636543 -2.473517 25 1 4.285584 0.475793 -0.883219 26 6 3.129258 -2.169857 -2.734236 27 6 4.272899 -1.377679 -2.093663 28 1 1.615058 -0.655284 4.602179 29 1 4.050279 -0.604932 1.092569 30 1 -0.224641 -0.437718 0.751828 31 1 3.425464 -3.192150 -2.971941 32 1 2.835405 -1.687990 -3.670635 33 1 4.648380 -1.930846 -1.227972 34 1 2.083080 -2.898448 -0.964747 35 1 0.989576 -2.308369 -2.221439 36 1 3.845449 -0.691970 3.543169 37 1 -0.422255 -0.521454 3.201415 38 1 5.106861 -1.237322 -2.782846 39 8 -1.774787 1.872596 -2.318661 40 1 -2.549987 2.420685 -2.464012 41 8 -3.334919 -0.306981 -2.102250 42 1 -3.161494 -1.031701 -2.706963 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11144 NET REACTION COORDINATE UP TO THIS POINT = 1.78209 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. Point Number 17 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 02:28:05 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.997288 -0.442427 -1.044607 2 6 0 1.930723 -0.522844 0.759213 3 6 0 3.069573 -0.583947 1.551930 4 6 0 0.668575 -0.491250 1.360898 5 6 0 2.955239 -0.634008 2.931378 6 6 0 0.557528 -0.542765 2.740472 7 6 0 1.700545 -0.615433 3.524998 8 8 0 -0.710987 -0.394630 -1.492066 9 14 0 -2.046673 0.492406 -1.469713 10 1 0 0.198214 0.016395 -1.531205 11 6 0 1.958332 -2.150312 -1.745587 12 6 0 3.688807 -0.045983 -1.628174 13 6 0 -2.596041 0.982816 0.248597 14 6 0 -3.528834 0.234066 0.972033 15 6 0 -2.049615 2.111370 0.869968 16 6 0 -3.893250 0.588528 2.265559 17 6 0 -2.407846 2.471479 2.162830 18 6 0 -3.330970 1.707772 2.864727 19 1 0 -3.983072 -0.636253 0.512422 20 1 0 -1.328244 2.719358 0.334058 21 1 0 -4.619650 -0.006831 2.804838 22 1 0 -1.967584 3.348108 2.621550 23 1 0 -3.614253 1.986501 3.872157 24 1 0 3.564852 0.635799 -2.471647 25 1 0 4.289261 0.472603 -0.881926 26 6 0 3.130152 -2.170103 -2.734012 27 6 0 4.274489 -1.378773 -2.094264 28 1 0 1.614919 -0.655017 4.603375 29 1 0 4.051429 -0.605830 1.094529 30 1 0 -0.222770 -0.437651 0.752570 31 1 0 3.426410 -3.191940 -2.973792 32 1 0 2.834653 -1.687023 -3.669352 33 1 0 4.649991 -1.932805 -1.229143 34 1 0 2.087304 -2.898725 -0.962280 35 1 0 0.992326 -2.313239 -2.220081 36 1 0 3.845440 -0.690877 3.544808 37 1 0 -0.422065 -0.521118 3.201218 38 1 0 5.108163 -1.238565 -2.783808 39 8 0 -1.773497 1.871987 -2.318975 40 1 0 -2.545053 2.425083 -2.464913 41 8 0 -3.332840 -0.308833 -2.101500 42 1 0 -3.161267 -1.029285 -2.711726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.806839 0.000000 3 C 2.812798 1.388925 0.000000 4 C 2.748513 1.398586 2.410369 0.000000 5 C 4.094244 2.404223 1.385082 2.777700 0.000000 6 C 4.050901 2.410694 2.779334 1.384994 2.407029 7 C 4.582497 2.776890 2.401713 2.400773 1.388160 8 O 2.745407 3.473231 4.857405 3.170478 5.750249 9 Si 4.172319 4.671031 6.038612 4.043824 6.757036 10 H 1.919365 2.922051 4.255682 2.973753 5.285721 11 C 1.846554 2.987212 3.816016 3.750495 5.016672 12 C 1.832745 3.002977 3.284192 4.272543 4.655471 13 C 4.980197 4.797847 6.021014 3.750707 6.374021 14 C 5.921360 5.515883 6.674159 4.277328 6.829040 15 C 5.154115 4.774353 5.825452 3.795155 6.069191 16 C 6.835094 6.117426 7.096821 4.774367 6.988542 17 C 6.179297 5.455209 6.301662 4.345713 6.244790 18 C 6.949575 6.090506 6.924043 4.805576 6.708562 19 H 6.182767 5.920029 7.129033 4.730619 7.347891 20 H 4.791322 4.616655 5.633457 3.917868 6.028214 21 H 7.667584 6.881732 7.811977 5.503176 7.601862 22 H 6.597657 5.800808 6.479050 4.824857 6.339355 23 H 7.846251 6.836227 7.527562 5.548719 7.135149 24 H 2.378291 3.801485 4.233469 4.934275 5.583611 25 H 2.473234 3.040880 2.920204 4.366766 4.188733 26 C 2.668770 4.044096 4.570434 5.064208 5.872549 27 C 2.676596 3.790539 3.921518 5.072323 5.249016 28 H 5.664901 3.859375 3.381181 3.381722 2.143006 29 H 2.970202 2.148654 1.083391 3.395259 2.139261 30 H 2.856314 2.155188 3.391150 1.080477 3.858173 31 H 3.650202 4.826643 5.235564 5.804217 6.452601 32 H 3.023158 4.667397 5.341700 5.605818 6.685284 33 H 3.048297 3.651845 3.471529 4.963676 4.676430 34 H 2.459325 2.938173 3.555883 3.633990 4.587246 35 H 2.427267 3.600319 4.640417 4.030865 5.762844 36 H 4.953799 3.384363 2.141253 3.860283 1.082584 37 H 4.887381 3.391018 3.862076 2.139430 3.389947 38 H 3.651876 4.812627 4.835597 6.119397 6.137094 39 O 4.604274 5.378820 6.668646 5.008999 7.497143 40 H 5.556325 6.254426 7.530825 5.785260 8.290428 41 O 5.435543 5.994546 7.376593 5.294600 8.060740 42 H 5.452923 6.183224 7.563098 5.616354 8.331416 6 7 8 9 10 6 C 0.000000 7 C 1.388254 0.000000 8 O 4.421023 5.570921 0.000000 9 Si 5.057578 6.341615 1.603555 0.000000 10 H 4.323076 5.312381 0.998560 2.295623 0.000000 11 C 4.967010 5.495578 3.204989 4.806259 2.799749 12 C 5.397848 5.552715 4.415685 5.762873 3.492496 13 C 4.299050 5.634700 2.912162 1.869464 3.451018 14 C 4.519866 5.880958 3.795695 2.868042 4.494938 15 C 4.164182 5.343064 3.694749 2.845200 3.899653 16 C 4.616795 5.858861 5.021269 4.167895 5.610957 17 C 4.267643 5.316333 4.944914 4.152415 5.144403 18 C 4.494527 5.581163 5.501459 4.681229 5.885585 19 H 5.058655 6.432693 3.844852 2.992051 4.699523 20 H 4.470840 5.520552 3.662329 2.954496 3.621504 21 H 5.205241 6.390140 5.821633 5.014103 6.481792 22 H 4.639959 5.475494 5.701663 4.989962 5.747727 23 H 5.008159 5.927702 6.547796 5.764131 6.900185 24 H 6.131818 6.403200 4.506014 5.702073 3.549977 25 H 5.298922 5.225538 5.111443 6.363171 4.167296 26 C 6.263913 6.605754 4.410112 5.957090 3.850166 27 C 6.155435 6.227678 5.117241 6.621817 4.345060 28 H 2.145014 1.082495 6.529321 7.183748 6.331739 29 H 3.862700 3.381409 5.423623 6.705841 4.704137 30 H 2.138145 3.378920 2.297520 3.021617 2.366224 31 H 6.921086 7.200783 5.209464 6.766927 4.774487 32 H 6.897860 7.361602 4.356882 5.780628 3.797909 33 H 5.868416 5.747744 5.583476 7.126348 4.869183 34 H 4.647702 5.049620 3.792307 5.370942 3.519980 35 H 5.284951 6.032416 2.666897 4.203595 2.555848 36 H 3.388106 2.146313 6.798447 7.827041 6.290341 37 H 1.082754 2.149232 4.703870 5.048186 4.803071 38 H 7.190973 7.197304 6.020244 7.477619 5.220300 39 O 6.071467 7.239354 2.636334 1.642898 2.819831 40 H 6.747604 7.946626 3.501573 2.230257 3.768170 41 O 6.215655 7.555556 2.693117 1.641756 3.591567 42 H 6.617597 7.918661 2.809666 2.258419 3.711225 11 12 13 14 15 11 C 0.000000 12 C 2.726999 0.000000 13 C 5.876697 6.639278 0.000000 14 C 6.571127 7.676838 1.397887 0.000000 15 C 6.408331 6.619999 1.399399 2.392232 0.000000 16 C 7.604707 8.547009 2.430299 1.389839 2.768702 17 C 7.463256 7.607793 2.432247 2.771394 1.389064 18 C 8.007280 8.516988 2.812440 2.406917 2.404958 19 H 6.533855 7.986757 2.148218 1.083988 3.378687 20 H 6.232190 6.055433 2.151788 3.380279 1.085001 21 H 8.280745 9.417196 3.407164 2.146412 3.851697 22 H 8.044708 7.846959 3.408881 3.854304 2.145760 23 H 8.928941 9.365859 3.895425 3.389550 3.387746 24 H 3.297041 1.091622 6.743645 7.895612 6.698205 25 H 3.613699 1.089203 6.996126 8.038449 6.777614 26 C 1.533146 2.459036 7.185133 7.991051 7.625594 27 C 2.466055 1.528591 7.633497 8.537873 7.807821 28 H 6.531704 6.595766 6.275251 6.358876 5.917773 29 H 3.851329 2.803219 6.886817 7.627635 6.682540 30 H 3.732453 4.595844 2.811428 3.380743 3.138256 31 H 2.179158 3.431703 8.005142 8.699568 8.537356 32 H 2.164127 2.754814 7.209077 8.107219 7.673936 33 H 2.749373 2.154808 7.949185 8.742636 8.102244 34 H 1.091021 3.338617 6.202120 6.715425 6.750724 35 H 1.088512 3.572368 5.462117 6.092556 6.195077 36 H 5.803396 5.215377 7.426906 7.864770 7.054008 37 H 5.726382 6.359878 3.963075 3.897638 3.874744 38 H 3.439566 2.184563 8.572326 9.532717 8.706661 39 O 5.516721 5.830315 2.838949 4.073663 3.209814 40 H 6.460042 6.757760 3.073413 4.192968 3.386046 41 O 5.613753 7.042489 2.781040 3.127260 4.041493 42 H 5.329204 7.004604 3.623746 3.911680 4.891627 16 17 18 19 20 16 C 0.000000 17 C 2.400517 0.000000 18 C 1.388477 1.388547 0.000000 19 H 2.140478 3.855280 3.384233 0.000000 20 H 3.853621 2.138082 3.382086 4.282529 0.000000 21 H 1.083019 3.383233 2.145728 2.461011 4.936620 22 H 3.383814 1.082928 2.146778 4.938192 2.456970 23 H 2.147865 2.147654 1.082984 4.278164 4.275637 24 H 8.835533 7.779539 8.785122 8.215469 6.012951 25 H 8.767759 7.623470 8.580849 8.461989 6.171133 26 C 9.051737 8.728847 9.387753 7.968060 7.293640 27 C 9.465215 8.809137 9.589649 8.690999 7.354049 28 H 6.111606 5.649237 5.750435 6.933524 6.186735 29 H 8.118851 7.234178 7.936383 8.055617 6.369935 30 H 4.100562 3.902106 4.327234 3.773193 3.371043 31 H 9.763206 9.617576 10.186152 8.578208 8.275993 32 H 9.255592 8.876446 9.603839 8.066767 7.264516 33 H 9.568545 8.984224 9.680358 8.901903 7.734696 34 H 7.638515 7.668883 8.076106 6.644018 6.701441 35 H 7.239481 7.325613 7.791963 5.918905 6.102106 36 H 7.947370 7.142405 7.597164 8.395472 6.978942 37 H 3.762433 3.738611 3.680070 4.463592 4.420685 38 H 10.481404 9.732629 10.573827 9.689090 8.173957 39 O 5.211389 4.566002 5.415114 4.380674 2.820438 40 H 5.250517 4.630009 5.434819 4.506018 3.066180 41 O 4.493386 5.173998 5.360047 2.713410 4.372675 42 H 5.284551 6.048494 6.214266 3.350368 5.166149 21 22 23 24 25 21 H 0.000000 22 H 4.280498 0.000000 23 H 2.474544 2.475784 0.000000 24 H 9.759115 7.994068 9.675112 0.000000 25 H 9.653537 7.725994 9.346589 1.754599 0.000000 26 C 9.768216 9.226029 10.315320 2.851471 3.428944 27 C 10.246420 9.140338 10.447751 2.168987 2.213047 28 H 6.521099 5.725991 5.903943 7.451468 6.205816 29 H 8.858418 7.361653 8.555587 3.807363 2.264057 30 H 4.871341 4.568307 5.206774 5.088610 4.884523 31 H 10.405603 10.157523 11.101992 3.863018 4.306890 32 H 10.015229 9.380270 10.580999 2.713520 3.814396 33 H 10.291192 9.300978 10.472916 3.052715 2.456965 34 H 8.218117 8.264918 8.930003 4.117547 4.027521 35 H 7.878046 8.015816 8.764913 3.921479 4.518999 36 H 8.524859 7.138421 7.932372 6.167376 4.598547 37 H 4.247509 4.206609 4.114411 7.029606 6.313172 38 H 11.286296 10.016070 11.436060 2.447958 2.686235 39 O 6.154998 5.159980 6.460002 5.481736 6.385955 40 H 6.163475 5.201687 6.441584 6.366516 7.281887 41 O 5.081263 6.127343 6.405648 6.971907 7.758507 42 H 5.796962 7.002162 7.255872 6.933312 7.817557 26 27 28 29 30 26 C 0.000000 27 C 1.531336 0.000000 28 H 7.643865 7.242616 0.000000 29 H 4.237149 3.288707 4.272119 0.000000 30 H 5.138067 5.405138 4.272358 4.291153 0.000000 31 H 1.090603 2.186409 8.193347 4.861055 5.898170 32 H 1.093411 2.156166 8.425604 5.034291 5.519254 33 H 2.151942 1.093794 6.697960 2.742005 5.468681 34 H 2.181160 2.894032 6.019459 3.653165 3.786032 35 H 2.203386 3.414916 7.049601 4.822862 3.718998 36 H 6.490249 5.697053 2.469225 2.460392 4.940753 37 H 7.110862 7.129889 2.476545 4.945448 2.458162 38 H 2.186954 1.090936 8.192298 4.069219 6.447192 39 O 6.368400 6.869940 8.110860 7.191755 4.144101 40 H 7.307264 7.817472 8.760884 8.085149 4.892897 41 O 6.755343 7.682206 8.339994 8.051722 4.223132 42 H 6.394053 7.469529 8.744297 8.166386 4.581063 31 32 33 34 35 31 H 0.000000 32 H 1.760329 0.000000 33 H 2.475151 3.051308 0.000000 34 H 2.434207 3.058593 2.751651 0.000000 35 H 2.695360 2.426253 3.808569 1.767436 0.000000 36 H 6.994502 7.352421 4.998029 5.317845 6.633721 37 H 7.750794 7.692222 6.880895 5.411530 5.882404 38 H 2.584581 2.480756 1.763200 3.898677 4.291016 39 O 7.287742 5.977048 7.544890 6.285387 5.017536 40 H 8.213908 6.877596 8.502175 7.215231 5.918166 41 O 7.400045 6.511185 8.192917 6.114189 4.768518 42 H 6.938533 6.107431 8.001884 5.839765 4.375224 36 37 38 39 40 36 H 0.000000 37 H 4.284678 0.000000 38 H 6.476559 8.180384 0.000000 39 O 8.516142 6.166511 7.566297 0.000000 40 H 9.309369 6.729950 8.490921 0.960475 0.000000 41 O 9.140812 6.052809 8.519418 2.689762 2.868270 42 H 9.399610 6.536388 8.272391 3.239990 3.517569 41 42 41 O 0.000000 42 H 0.959617 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3514636 0.1847517 0.1354222 Leave Link 202 at Wed Feb 28 02:28:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1966.5641161777 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029862781 Hartrees. Nuclear repulsion after empirical dispersion term = 1966.5611298996 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3674 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.26D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 243 GePol: Fraction of low-weight points (<1% of avg) = 6.61% GePol: Cavity surface area = 408.240 Ang**2 GePol: Cavity volume = 510.528 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157530396 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1966.5453768600 Hartrees. Leave Link 301 at Wed Feb 28 02:28:06 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43553 LenP2D= 93620. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.27D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 02:28:08 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 02:28:09 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000087 0.000007 -0.000035 Rot= 1.000000 -0.000004 0.000010 0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45153800404 Leave Link 401 at Wed Feb 28 02:28:17 2018, MaxMem= 3087007744 cpu: 94.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2433. Iteration 1 A*A^-1 deviation from orthogonality is 6.29D-15 for 1762 197. Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-12 for 1495 1466. E= -1479.01215099433 DIIS: error= 2.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01215099433 IErMin= 1 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-05 BMatP= 7.60D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=1.35D-03 OVMax= 2.59D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.15D-05 CP: 1.00D+00 E= -1479.01222422006 Delta-E= -0.000073225726 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01222422006 IErMin= 2 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 7.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-01 0.103D+01 Coeff: -0.261D-01 0.103D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=6.39D-04 DE=-7.32D-05 OVMax= 8.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.03D-06 CP: 1.00D+00 1.06D+00 E= -1479.01222648062 Delta-E= -0.000002260568 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01222648062 IErMin= 2 ErrMin= 3.44D-05 ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 3.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-01 0.508D+00 0.543D+00 Coeff: -0.515D-01 0.508D+00 0.543D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=2.24D-04 DE=-2.26D-06 OVMax= 4.68D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.08D+00 6.41D-01 E= -1479.01222916760 Delta-E= -0.000002686975 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01222916760 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.459D-01 0.173D+00 0.794D+00 Coeff: -0.132D-01 0.459D-01 0.173D+00 0.794D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=3.34D-05 DE=-2.69D-06 OVMax= 1.17D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.30D-07 CP: 1.00D+00 1.08D+00 6.78D-01 1.12D+00 E= -1479.01222929313 Delta-E= -0.000000125533 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01222929313 IErMin= 5 ErrMin= 4.40D-06 ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-03-0.492D-01 0.117D-01 0.378D+00 0.659D+00 Coeff: 0.669D-03-0.492D-01 0.117D-01 0.378D+00 0.659D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=2.78D-05 DE=-1.26D-07 OVMax= 5.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 1.08D+00 7.01D-01 1.19D+00 9.07D-01 E= -1479.01222932230 Delta-E= -0.000000029163 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01222932230 IErMin= 6 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02-0.242D-01-0.745D-02 0.964D-01 0.275D+00 0.659D+00 Coeff: 0.125D-02-0.242D-01-0.745D-02 0.964D-01 0.275D+00 0.659D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=8.61D-08 MaxDP=5.09D-06 DE=-2.92D-08 OVMax= 1.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.46D-08 CP: 1.00D+00 1.08D+00 7.04D-01 1.20D+00 9.42D-01 CP: 9.64D-01 E= -1479.01222932427 Delta-E= -0.000000001978 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01222932427 IErMin= 7 ErrMin= 3.61D-07 ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.231D-02-0.326D-02-0.111D-01 0.127D-01 0.203D+00 Coeff-Com: 0.800D+00 Coeff: 0.309D-03-0.231D-02-0.326D-02-0.111D-01 0.127D-01 0.203D+00 Coeff: 0.800D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.59D-08 MaxDP=2.28D-06 DE=-1.98D-09 OVMax= 6.31D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.08D+00 7.05D-01 1.21D+00 9.67D-01 CP: 1.06D+00 1.02D+00 E= -1479.01222932454 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01222932454 IErMin= 8 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-05 0.176D-02-0.419D-03-0.162D-01-0.260D-01 0.122D-01 Coeff-Com: 0.342D+00 0.686D+00 Coeff: -0.650D-05 0.176D-02-0.419D-03-0.162D-01-0.260D-01 0.122D-01 Coeff: 0.342D+00 0.686D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=8.50D-07 DE=-2.71D-10 OVMax= 2.11D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.30D-09 CP: 1.00D+00 1.08D+00 7.04D-01 1.21D+00 9.73D-01 CP: 1.08D+00 1.11D+00 9.94D-01 E= -1479.01222932462 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 7.35D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1479.01222932462 IErMin= 9 ErrMin= 7.35D-08 ErrMax= 7.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-04 0.109D-02 0.303D-03-0.607D-02-0.136D-01-0.210D-01 Coeff-Com: 0.543D-01 0.307D+00 0.678D+00 Coeff: -0.406D-04 0.109D-02 0.303D-03-0.607D-02-0.136D-01-0.210D-01 Coeff: 0.543D-01 0.307D+00 0.678D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=2.69D-07 DE=-7.96D-11 OVMax= 9.58D-07 Error on total polarization charges = 0.00912 SCF Done: E(RM062X) = -1479.01222932 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0034 KE= 1.474008522905D+03 PE=-7.413207262173D+03 EE= 2.493641133083D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.89 (included in total energy above) Leave Link 502 at Wed Feb 28 02:44:54 2018, MaxMem= 3087007744 cpu: 11893.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 02:44:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.63833074D+02 Leave Link 801 at Wed Feb 28 02:44:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 02:44:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 02:44:55 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 02:44:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 02:44:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43553 LenP2D= 93620. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 02:45:17 2018, MaxMem= 3087007744 cpu: 265.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 02:45:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 02:49:31 2018, MaxMem= 3087007744 cpu: 3045.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.12748529D+00-4.56143532D-01 1.09592583D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001874586 0.015036896 -0.007664476 2 6 0.002638062 -0.004320183 -0.000257575 3 6 0.001418982 -0.001605170 0.002052596 4 6 0.003246776 -0.001548362 0.001239474 5 6 0.000187658 0.000680236 0.002471849 6 6 0.001068505 -0.000315256 0.001115666 7 6 0.000196026 0.000069841 0.002185146 8 8 -0.013839074 -0.004900476 -0.006849651 9 14 -0.016616912 0.012210206 0.002601443 10 1 -0.002229699 0.000407601 -0.001301433 11 6 0.003800841 -0.002370061 0.002665521 12 6 0.004783501 -0.003259507 0.002024092 13 6 0.000540839 -0.000390653 0.001185645 14 6 0.000209574 -0.000773426 -0.000070573 15 6 0.000773613 -0.000211879 -0.000141656 16 6 -0.000035256 -0.000184648 -0.000545387 17 6 0.000136616 -0.000020230 -0.000616406 18 6 0.000096459 -0.000092709 -0.000823554 19 1 0.000019305 -0.000051584 -0.000034090 20 1 0.000094604 -0.000043744 -0.000006283 21 1 -0.000015401 0.000011131 -0.000039788 22 1 0.000001422 -0.000004435 -0.000044812 23 1 0.000011631 -0.000004851 -0.000072776 24 1 0.000623140 -0.000110335 0.000288277 25 1 0.000538343 -0.000486265 0.000219528 26 6 0.001541207 -0.000474636 0.000367089 27 6 0.002780364 -0.002049142 -0.000963926 28 1 -0.000021044 0.000049806 0.000188014 29 1 0.000183907 -0.000127639 0.000302798 30 1 0.000283232 0.000003434 0.000095712 31 1 0.000132606 0.000027943 -0.000272864 32 1 -0.000103953 0.000139801 0.000198385 33 1 0.000265597 -0.000312566 -0.000181955 34 1 0.000652346 0.000006660 0.000413848 35 1 0.000414845 -0.000720312 0.000252167 36 1 0.000001668 0.000172896 0.000249091 37 1 0.000033702 0.000052444 -0.000031348 38 1 0.000195909 -0.000180721 -0.000147416 39 8 0.002895128 -0.000994478 -0.000883971 40 1 0.000819195 0.000647973 -0.000126352 41 8 0.004012503 -0.004367529 0.001620495 42 1 0.000137822 0.000403930 -0.000660543 ------------------------------------------------------------------- Cartesian Forces: Max 0.016616912 RMS 0.003073698 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 02:49:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 300 Point Number: 17 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.997288 -0.442427 -1.044607 2 6 1.930723 -0.522844 0.759213 3 6 3.069573 -0.583947 1.551930 4 6 0.668575 -0.491250 1.360898 5 6 2.955239 -0.634008 2.931378 6 6 0.557528 -0.542765 2.740472 7 6 1.700545 -0.615433 3.524998 8 8 -0.710987 -0.394630 -1.492066 9 14 -2.046673 0.492406 -1.469713 10 1 0.198214 0.016395 -1.531205 11 6 1.958332 -2.150312 -1.745587 12 6 3.688807 -0.045983 -1.628174 13 6 -2.596041 0.982816 0.248597 14 6 -3.528834 0.234066 0.972033 15 6 -2.049615 2.111370 0.869968 16 6 -3.893250 0.588528 2.265559 17 6 -2.407846 2.471479 2.162830 18 6 -3.330970 1.707772 2.864727 19 1 -3.983072 -0.636253 0.512422 20 1 -1.328244 2.719358 0.334058 21 1 -4.619650 -0.006831 2.804838 22 1 -1.967584 3.348108 2.621550 23 1 -3.614253 1.986501 3.872157 24 1 3.564852 0.635799 -2.471647 25 1 4.289261 0.472603 -0.881926 26 6 3.130152 -2.170103 -2.734012 27 6 4.274489 -1.378773 -2.094264 28 1 1.614919 -0.655017 4.603375 29 1 4.051429 -0.605830 1.094529 30 1 -0.222770 -0.437651 0.752570 31 1 3.426410 -3.191940 -2.973792 32 1 2.834653 -1.687023 -3.669352 33 1 4.649991 -1.932805 -1.229143 34 1 2.087304 -2.898725 -0.962280 35 1 0.992326 -2.313239 -2.220081 36 1 3.845440 -0.690877 3.544808 37 1 -0.422065 -0.521118 3.201218 38 1 5.108163 -1.238565 -2.783808 39 8 -1.773497 1.871987 -2.318975 40 1 -2.545053 2.425083 -2.464913 41 8 -3.332840 -0.308833 -2.101500 42 1 -3.161267 -1.029285 -2.711726 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11145 NET REACTION COORDINATE UP TO THIS POINT = 1.89354 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. Point Number 18 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 02:49:32 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.996928 -0.439032 -1.046376 2 6 0 1.932308 -0.525336 0.759045 3 6 0 3.070462 -0.584974 1.553155 4 6 0 0.670517 -0.492241 1.361586 5 6 0 2.955371 -0.633617 2.932863 6 6 0 0.558207 -0.542976 2.741132 7 6 0 1.700678 -0.615373 3.526356 8 8 0 -0.717343 -0.396793 -1.495244 9 14 0 -2.051000 0.495461 -1.469039 10 1 0 0.185167 0.020918 -1.540969 11 6 0 1.960660 -2.151547 -1.743941 12 6 0 3.691718 -0.047904 -1.626943 13 6 0 -2.595826 0.982658 0.249324 14 6 0 -3.528720 0.233589 0.972021 15 6 0 -2.049150 2.111247 0.869912 16 6 0 -3.893278 0.588393 2.265259 17 6 0 -2.407749 2.471472 2.162486 18 6 0 -3.330921 1.707717 2.864222 19 1 0 -3.982912 -0.636581 0.512132 20 1 0 -1.327663 2.719028 0.333943 21 1 0 -4.619779 -0.006747 2.804612 22 1 0 -1.967598 3.348096 2.621281 23 1 0 -3.614236 1.986512 3.871618 24 1 0 3.569677 0.635173 -2.469682 25 1 0 4.292909 0.469049 -0.880125 26 6 0 3.131083 -2.170428 -2.733794 27 6 0 4.276206 -1.380123 -2.094817 28 1 0 1.614783 -0.654553 4.604730 29 1 0 4.052810 -0.606666 1.096765 30 1 0 -0.220703 -0.437720 0.752977 31 1 0 3.427212 -3.191846 -2.975672 32 1 0 2.833982 -1.686049 -3.668012 33 1 0 4.652077 -1.935193 -1.230521 34 1 0 2.092129 -2.897923 -0.959082 35 1 0 0.994938 -2.318087 -2.217813 36 1 0 3.845477 -0.689569 3.546537 37 1 0 -0.421803 -0.520730 3.200968 38 1 0 5.109478 -1.239732 -2.784841 39 8 0 -1.772150 1.871648 -2.319434 40 1 0 -2.539498 2.430334 -2.465922 41 8 0 -3.331333 -0.310873 -2.100776 42 1 0 -3.159243 -1.026375 -2.716342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808637 0.000000 3 C 2.816262 1.389087 0.000000 4 C 2.749632 1.398666 2.409364 0.000000 5 C 4.097659 2.404967 1.385354 2.776591 0.000000 6 C 4.052892 2.411873 2.779294 1.385039 2.406527 7 C 4.585710 2.778447 2.402239 2.400547 1.388100 8 O 2.751461 3.481234 4.865759 3.177537 5.757868 9 Si 4.175840 4.676871 6.044036 4.049030 6.761310 10 H 1.933560 2.939551 4.273831 2.987260 5.302605 11 C 1.849492 2.985014 3.815318 3.749942 5.016578 12 C 1.833671 3.002733 3.284422 4.272750 4.655867 13 C 4.979300 4.799777 6.021982 3.752526 6.374129 14 C 5.921075 5.517622 6.675100 4.279273 6.829376 15 C 5.152362 4.776596 5.826393 3.796904 6.069208 16 C 6.834988 6.119357 7.097715 4.776256 6.988777 17 C 6.178107 5.457710 6.302693 4.347499 6.244847 18 C 6.948906 6.092609 6.924813 4.807207 6.708504 19 H 6.182755 5.921416 7.129969 4.732526 7.348450 20 H 4.788688 4.618877 5.634396 3.919314 6.028184 21 H 7.667972 6.883540 7.812829 5.505021 7.602126 22 H 6.596326 5.803505 6.480122 4.826455 6.339302 23 H 7.845705 6.838248 7.528146 5.550097 7.134849 24 H 2.377658 3.801636 4.233343 4.935059 5.583430 25 H 2.474627 3.041072 2.919965 4.367044 4.188526 26 C 2.670471 4.042686 4.571135 5.063875 5.873982 27 C 2.679550 3.790653 3.923491 5.073071 5.251613 28 H 5.668111 3.860934 3.381708 3.381711 2.143072 29 H 2.974525 2.148767 1.083407 3.394574 2.139241 30 H 2.855794 2.154802 3.390241 1.080579 3.857166 31 H 3.653201 4.826295 5.237683 5.805088 6.455846 32 H 3.021371 4.664665 5.341242 5.603803 6.685349 33 H 3.053231 3.652836 3.474687 4.965274 4.680457 34 H 2.462281 2.933713 3.552211 3.632325 4.584703 35 H 2.430452 3.599208 4.640224 4.031260 5.762828 36 H 4.957292 3.384863 2.141299 3.859187 1.082596 37 H 4.888442 3.391880 3.862037 2.139463 3.389680 38 H 3.653950 4.812889 4.837821 6.120129 6.140007 39 O 4.600638 5.380109 6.669545 5.010439 7.497495 40 H 5.552255 6.255673 7.531050 5.787526 8.290251 41 O 5.433098 5.994204 7.376267 5.294870 8.060045 42 H 5.451593 6.184921 7.565227 5.619774 8.334044 6 7 8 9 10 6 C 0.000000 7 C 1.388186 0.000000 8 O 4.426655 5.577730 0.000000 9 Si 5.060815 6.345314 1.604819 0.000000 10 H 4.335149 5.327234 0.995539 2.287096 0.000000 11 C 4.966916 5.495767 3.211341 4.814108 2.813037 12 C 5.398524 5.553625 4.424803 5.770527 3.508279 13 C 4.299371 5.634944 2.911202 1.867343 3.444418 14 C 4.520594 5.881493 3.793233 2.865486 4.489243 15 C 4.164694 5.343442 3.695664 2.842791 3.895381 16 C 4.617594 5.859332 5.019815 4.165047 5.607417 17 C 4.268327 5.316759 4.946049 4.149682 5.142374 18 C 4.495118 5.581412 5.501336 4.678132 5.883356 19 H 5.059541 6.433443 3.840702 2.989790 4.692591 20 H 4.471212 5.520923 3.664254 2.952662 3.617147 21 H 5.206065 6.390580 5.819785 5.011481 6.478607 22 H 4.640528 5.475811 5.703780 4.987505 5.747073 23 H 5.008551 5.927674 6.547926 5.761038 6.898922 24 H 6.132664 6.403866 4.515864 5.710763 3.562966 25 H 5.299594 5.226156 5.121590 6.371240 4.184625 26 C 6.264431 6.607097 4.414767 5.963266 3.860472 27 C 6.157169 6.230231 5.124643 6.628948 4.359617 28 H 2.145181 1.082498 6.535666 7.186874 6.345839 29 H 3.862674 3.381644 5.432947 6.712267 4.723363 30 H 2.137882 3.378594 2.302786 3.026247 2.374293 31 H 6.923117 7.203853 5.213572 6.773255 4.784462 32 H 6.896585 7.361362 4.358327 5.784247 3.801877 33 H 5.871292 5.751570 5.591728 7.134158 4.886310 34 H 4.646533 5.048012 3.799507 5.379649 3.534788 35 H 5.285157 6.032643 2.673086 4.213604 2.566085 36 H 3.387671 2.146177 6.806218 7.831267 6.307565 37 H 1.082757 2.149363 4.707134 5.049346 4.811212 38 H 7.192768 7.200066 6.027060 7.484295 5.233096 39 O 6.072091 7.240102 2.633957 1.641590 2.803979 40 H 6.749056 7.947504 3.500730 2.230726 3.752949 41 O 6.215019 7.555029 2.684585 1.639670 3.576205 42 H 6.620961 7.922060 2.801844 2.258308 3.696404 11 12 13 14 15 11 C 0.000000 12 C 2.726823 0.000000 13 C 5.878598 6.641961 0.000000 14 C 6.572565 7.679099 1.397743 0.000000 15 C 6.409541 6.622219 1.399177 2.392729 0.000000 16 C 7.605889 8.549051 2.429572 1.389696 2.768914 17 C 7.464280 7.609896 2.431487 2.771625 1.388922 18 C 8.008116 8.518816 2.811364 2.406783 2.404797 19 H 6.535367 7.988875 2.148257 1.083967 3.379053 20 H 6.233232 6.057654 2.151832 3.380711 1.084991 21 H 8.282009 9.419201 3.406583 2.146290 3.851895 22 H 8.045648 7.849082 3.408248 3.854519 2.145633 23 H 8.929585 9.367496 3.894341 3.389353 3.387520 24 H 3.298703 1.091649 6.747382 7.898976 6.700963 25 H 3.612906 1.089225 6.999580 8.041378 6.780941 26 C 1.532989 2.458564 7.185988 7.991578 7.625893 27 C 2.465758 1.528182 7.635611 8.539697 7.809572 28 H 6.531941 6.596623 6.275289 6.359323 5.918017 29 H 3.851411 2.803781 6.888285 7.628970 6.683744 30 H 3.732311 4.595978 2.812890 3.382545 3.139128 31 H 2.179486 3.431240 8.006502 8.700739 8.538258 32 H 2.163661 2.754122 7.207658 8.105485 7.671844 33 H 2.748479 2.154367 7.952100 8.745298 8.105057 34 H 1.091038 3.335765 6.204521 6.717847 6.751829 35 H 1.088534 3.574280 5.465828 6.095045 6.198348 36 H 5.803368 5.215388 7.426866 7.865057 7.053760 37 H 5.726065 6.360294 3.962165 3.897452 3.874194 38 H 3.439468 2.184313 8.574199 9.534314 8.708171 39 O 5.518257 5.832502 2.840292 4.074610 3.210305 40 H 6.462686 6.758225 3.077580 4.198059 3.386745 41 O 5.614321 7.043927 2.781575 3.126896 4.041737 42 H 5.331508 7.005702 3.626131 3.915104 4.892667 16 17 18 19 20 16 C 0.000000 17 C 2.400696 0.000000 18 C 1.388484 1.388525 0.000000 19 H 2.140573 3.855489 3.384251 0.000000 20 H 3.853825 2.138093 3.382027 4.282781 0.000000 21 H 1.083004 3.383337 2.145715 2.461251 4.936809 22 H 3.383926 1.082911 2.146745 4.938386 2.457063 23 H 2.147787 2.147540 1.082977 4.278164 4.275528 24 H 8.838414 7.781941 8.787443 8.218891 6.015539 25 H 8.770482 7.626664 8.583544 8.464633 6.174723 26 C 9.052253 8.729229 9.388040 7.968540 7.293710 27 C 9.467090 8.811054 9.591413 8.692644 7.355628 28 H 6.112019 5.649544 5.750624 6.934253 6.186975 29 H 8.119967 7.235296 7.937239 8.057016 6.371156 30 H 4.102160 3.902984 4.328246 3.775151 3.371352 31 H 9.764586 9.618763 10.187367 8.579282 8.276523 32 H 9.253801 8.874425 9.601758 8.065050 7.262206 33 H 9.571419 8.987343 9.683283 8.904283 7.737352 34 H 7.640411 7.669647 8.077069 6.647124 6.702017 35 H 7.241562 7.328381 7.794052 5.921068 6.105610 36 H 7.947528 7.142171 7.596922 8.396076 6.978587 37 H 3.762558 3.738408 3.679992 4.463715 4.420006 38 H 10.483090 9.734361 10.575430 9.690479 8.175291 39 O 5.212038 4.566331 5.415434 4.381375 2.820643 40 H 5.254478 4.630466 5.436815 4.512008 3.064495 41 O 4.492964 5.173959 5.359656 2.712550 4.372968 42 H 5.287971 6.050012 6.216706 3.354611 5.165943 21 22 23 24 25 21 H 0.000000 22 H 4.280496 0.000000 23 H 2.474409 2.475615 0.000000 24 H 9.762040 7.996204 9.677128 0.000000 25 H 9.656070 7.729341 9.349048 1.754239 0.000000 26 C 9.768895 9.226456 10.315568 2.851931 3.428231 27 C 10.248372 9.142359 10.449481 2.168208 2.212508 28 H 6.521490 5.726143 5.903838 7.452000 6.206325 29 H 8.859483 7.362717 8.556165 3.807246 2.263383 30 H 4.873070 4.568874 5.207580 5.089559 4.884870 31 H 10.407238 10.158775 11.103277 3.862952 4.306147 32 H 10.013664 9.378326 10.578905 2.713910 3.813820 33 H 10.294101 9.304280 10.475854 3.051866 2.456045 34 H 8.220341 8.265176 8.930619 4.116774 4.023204 35 H 7.879854 8.018671 8.766711 3.926126 4.520415 36 H 8.525096 7.137975 7.931860 6.166514 4.597600 37 H 4.247856 4.206344 4.114323 7.030241 6.313754 38 H 11.288077 10.017951 11.437669 2.446544 2.686012 39 O 6.155746 5.160307 6.460309 5.485122 6.389354 40 H 6.168100 5.200865 6.443326 6.367467 7.283075 41 O 5.080887 6.127451 6.405271 6.975316 7.760628 42 H 5.801184 7.003302 7.258493 6.935413 7.819371 26 27 28 29 30 26 C 0.000000 27 C 1.531072 0.000000 28 H 7.645324 7.245243 0.000000 29 H 4.238882 3.291555 4.272246 0.000000 30 H 5.137540 5.405576 4.272239 4.290647 0.000000 31 H 1.090639 2.186101 8.196661 4.864080 5.898756 32 H 1.093459 2.156047 8.425478 5.035246 5.516753 33 H 2.151416 1.093795 6.701892 2.745973 5.469980 34 H 2.181348 2.892024 6.018021 3.649745 3.785886 35 H 2.202533 3.414912 7.049726 4.823481 3.720102 36 H 6.491984 5.699760 2.469209 2.459927 4.939760 37 H 7.110970 7.131282 2.477123 4.945424 2.457639 38 H 2.186973 1.090956 8.195187 4.072369 6.447497 39 O 6.368026 6.870741 8.111538 7.193234 4.144862 40 H 7.307137 7.817361 8.761774 8.085458 4.895289 41 O 6.754367 7.682316 8.339424 8.052163 4.223270 42 H 6.393541 7.469762 8.748010 8.168822 4.584507 31 32 33 34 35 31 H 0.000000 32 H 1.760308 0.000000 33 H 2.474878 3.051049 0.000000 34 H 2.436282 3.058968 2.748429 0.000000 35 H 2.693280 2.425826 3.807363 1.767608 0.000000 36 H 6.998253 7.352945 5.002246 5.315229 6.633654 37 H 7.752461 7.690318 6.883535 5.410815 5.882247 38 H 2.584026 2.481344 1.763177 3.897100 4.291132 39 O 7.287180 5.974305 7.546420 6.287449 5.022050 40 H 8.214036 6.874876 8.503105 7.218924 5.924636 41 O 7.398877 6.508337 8.193326 6.116391 4.770664 42 H 6.938149 6.104064 8.003145 5.845303 4.378844 36 37 38 39 40 36 H 0.000000 37 H 4.284578 0.000000 38 H 6.479717 8.181806 0.000000 39 O 8.516289 6.166177 7.566644 0.000000 40 H 9.308672 6.731051 8.489872 0.960423 0.000000 41 O 9.140140 6.051272 8.519273 2.691145 2.876552 42 H 9.402297 6.539405 8.271757 3.237298 3.520743 41 42 41 O 0.000000 42 H 0.959417 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3512746 0.1846673 0.1353620 Leave Link 202 at Wed Feb 28 02:49:32 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1966.1950390924 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029851388 Hartrees. Nuclear repulsion after empirical dispersion term = 1966.1920539536 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3672 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.61D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 243 GePol: Fraction of low-weight points (<1% of avg) = 6.62% GePol: Cavity surface area = 408.362 Ang**2 GePol: Cavity volume = 510.641 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157558786 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1966.1762980750 Hartrees. Leave Link 301 at Wed Feb 28 02:49:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43552 LenP2D= 93612. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.28D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 02:49:35 2018, MaxMem= 3087007744 cpu: 33.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 02:49:36 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000102 -0.000002 -0.000020 Rot= 1.000000 -0.000002 0.000011 0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45240142675 Leave Link 401 at Wed Feb 28 02:49:44 2018, MaxMem= 3087007744 cpu: 94.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 6.56D-15 for 3611 1929. Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-12 for 1496 1467. E= -1479.01302696976 DIIS: error= 2.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01302696976 IErMin= 1 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-05 BMatP= 7.47D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=1.38D-03 OVMax= 2.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 1.00D+00 E= -1479.01310155554 Delta-E= -0.000074585779 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01310155554 IErMin= 2 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 7.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.102D+01 Coeff: -0.193D-01 0.102D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.34D-06 MaxDP=6.47D-04 DE=-7.46D-05 OVMax= 1.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.97D-06 CP: 1.00D+00 1.07D+00 E= -1479.01310383392 Delta-E= -0.000002278381 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01310383392 IErMin= 2 ErrMin= 3.24D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 3.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.521D+00 0.534D+00 Coeff: -0.553D-01 0.521D+00 0.534D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=2.12D-04 DE=-2.28D-06 OVMax= 4.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 1.09D+00 6.58D-01 E= -1479.01310667892 Delta-E= -0.000002845001 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01310667892 IErMin= 4 ErrMin= 7.79D-06 ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.293D-01 0.140D+00 0.843D+00 Coeff: -0.122D-01 0.293D-01 0.140D+00 0.843D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=7.14D-07 MaxDP=3.93D-05 DE=-2.85D-06 OVMax= 1.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.06D-07 CP: 1.00D+00 1.09D+00 6.98D-01 1.12D+00 E= -1479.01310677815 Delta-E= -0.000000099230 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01310677815 IErMin= 5 ErrMin= 4.00D-06 ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.449D-01 0.854D-02 0.401D+00 0.635D+00 Coeff: 0.191D-03-0.449D-01 0.854D-02 0.401D+00 0.635D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=2.31D-05 DE=-9.92D-08 OVMax= 5.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.09D+00 7.19D-01 1.18D+00 8.98D-01 E= -1479.01310680420 Delta-E= -0.000000026049 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01310680420 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.200D-01-0.926D-02 0.750D-01 0.254D+00 0.699D+00 Coeff: 0.116D-02-0.200D-01-0.926D-02 0.750D-01 0.254D+00 0.699D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=9.55D-08 MaxDP=5.58D-06 DE=-2.60D-08 OVMax= 1.39D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.26D-08 CP: 1.00D+00 1.09D+00 7.21D-01 1.19D+00 9.29D-01 CP: 9.60D-01 E= -1479.01310680633 Delta-E= -0.000000002125 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01310680633 IErMin= 7 ErrMin= 4.74D-07 ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-03-0.294D-02-0.387D-02-0.115D-01 0.302D-01 0.258D+00 Coeff-Com: 0.730D+00 Coeff: 0.384D-03-0.294D-02-0.387D-02-0.115D-01 0.302D-01 0.258D+00 Coeff: 0.730D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=2.34D-06 DE=-2.12D-09 OVMax= 7.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.09D+00 7.21D-01 1.20D+00 9.53D-01 CP: 1.05D+00 9.73D-01 E= -1479.01310680648 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01310680648 IErMin= 8 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-05 0.148D-02-0.413D-03-0.163D-01-0.211D-01 0.200D-01 Coeff-Com: 0.313D+00 0.703D+00 Coeff: 0.874D-05 0.148D-02-0.413D-03-0.163D-01-0.211D-01 0.200D-01 Coeff: 0.313D+00 0.703D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=7.29D-07 DE=-1.52D-10 OVMax= 1.86D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.38D-09 CP: 1.00D+00 1.09D+00 7.21D-01 1.20D+00 9.59D-01 CP: 1.07D+00 1.07D+00 1.01D+00 E= -1479.01310680657 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1479.01310680657 IErMin= 9 ErrMin= 4.33D-08 ErrMax= 4.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 2.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-04 0.103D-02 0.366D-03-0.587D-02-0.136D-01-0.254D-01 Coeff-Com: 0.480D-01 0.298D+00 0.698D+00 Coeff: -0.437D-04 0.103D-02 0.366D-03-0.587D-02-0.136D-01-0.254D-01 Coeff: 0.480D-01 0.298D+00 0.698D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=2.59D-07 DE=-8.91D-11 OVMax= 1.09D-06 Error on total polarization charges = 0.00913 SCF Done: E(RM062X) = -1479.01310681 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0034 KE= 1.474010756285D+03 PE=-7.412475095977D+03 EE= 2.493274934811D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.89 (included in total energy above) Leave Link 502 at Wed Feb 28 03:06:13 2018, MaxMem= 3087007744 cpu: 11802.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 03:06:13 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.63914198D+02 Leave Link 801 at Wed Feb 28 03:06:13 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 03:06:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 03:06:14 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 03:06:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 03:06:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43552 LenP2D= 93612. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 03:06:36 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 03:06:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 03:10:51 2018, MaxMem= 3087007744 cpu: 3054.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.08454673D+00-4.24030484D-01 1.04710540D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001707341 0.013746855 -0.007257901 2 6 0.002471775 -0.003678788 -0.000251087 3 6 0.001431317 -0.001670910 0.001897523 4 6 0.003003158 -0.001606370 0.000980924 5 6 0.000241740 0.000559592 0.002299927 6 6 0.001105638 -0.000361407 0.000992440 7 6 0.000232633 0.000107167 0.002150538 8 8 -0.013697543 -0.004587470 -0.006635480 9 14 -0.015388655 0.010693552 0.002366369 10 1 -0.001192509 0.000240238 -0.001061769 11 6 0.003648836 -0.001584744 0.002562185 12 6 0.004578762 -0.002907594 0.001934229 13 6 0.000200526 -0.000111772 0.001126989 14 6 0.000176685 -0.000726661 0.000006045 15 6 0.000741133 -0.000159342 -0.000042390 16 6 -0.000037390 -0.000229224 -0.000436792 17 6 0.000195233 0.000006013 -0.000484389 18 6 0.000074106 -0.000077286 -0.000795090 19 1 0.000021449 -0.000043882 -0.000037173 20 1 0.000079301 -0.000041888 -0.000014272 21 1 -0.000016671 0.000010690 -0.000029429 22 1 0.000000361 -0.000000720 -0.000033218 23 1 -0.000001553 0.000004034 -0.000075293 24 1 0.000671212 -0.000074484 0.000273739 25 1 0.000481956 -0.000485079 0.000256360 26 6 0.001474112 -0.000521414 0.000332299 27 6 0.002748657 -0.002198797 -0.000785647 28 1 -0.000019651 0.000071099 0.000183501 29 1 0.000184918 -0.000114904 0.000298961 30 1 0.000271803 -0.000016393 0.000079895 31 1 0.000099666 0.000007203 -0.000247601 32 1 -0.000078175 0.000129798 0.000180644 33 1 0.000289013 -0.000324925 -0.000184043 34 1 0.000665552 0.000120462 0.000439989 35 1 0.000370173 -0.000673020 0.000316486 36 1 0.000006325 0.000177270 0.000235446 37 1 0.000039681 0.000050474 -0.000032265 38 1 0.000179129 -0.000166407 -0.000143990 39 8 0.002777414 -0.000387859 -0.001051678 40 1 0.000814201 0.000689886 -0.000117387 41 8 0.002546510 -0.004217138 0.001471001 42 1 0.000316515 0.000354145 -0.000668596 ------------------------------------------------------------------- Cartesian Forces: Max 0.015388655 RMS 0.002852455 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 03:10:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 300 Point Number: 18 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.996928 -0.439032 -1.046376 2 6 1.932308 -0.525336 0.759045 3 6 3.070462 -0.584974 1.553155 4 6 0.670517 -0.492241 1.361586 5 6 2.955371 -0.633617 2.932863 6 6 0.558207 -0.542976 2.741132 7 6 1.700678 -0.615373 3.526356 8 8 -0.717343 -0.396793 -1.495244 9 14 -2.051000 0.495461 -1.469039 10 1 0.185167 0.020918 -1.540969 11 6 1.960660 -2.151547 -1.743941 12 6 3.691718 -0.047904 -1.626943 13 6 -2.595826 0.982658 0.249324 14 6 -3.528720 0.233589 0.972021 15 6 -2.049150 2.111247 0.869912 16 6 -3.893278 0.588393 2.265259 17 6 -2.407749 2.471472 2.162486 18 6 -3.330921 1.707717 2.864222 19 1 -3.982912 -0.636581 0.512132 20 1 -1.327663 2.719028 0.333943 21 1 -4.619779 -0.006747 2.804612 22 1 -1.967598 3.348096 2.621281 23 1 -3.614236 1.986512 3.871618 24 1 3.569677 0.635173 -2.469682 25 1 4.292909 0.469049 -0.880125 26 6 3.131083 -2.170428 -2.733794 27 6 4.276206 -1.380123 -2.094817 28 1 1.614783 -0.654553 4.604730 29 1 4.052810 -0.606666 1.096765 30 1 -0.220703 -0.437720 0.752977 31 1 3.427212 -3.191846 -2.975672 32 1 2.833982 -1.686049 -3.668012 33 1 4.652077 -1.935193 -1.230521 34 1 2.092129 -2.897923 -0.959082 35 1 0.994938 -2.318087 -2.217813 36 1 3.845477 -0.689569 3.546537 37 1 -0.421803 -0.520730 3.200968 38 1 5.109478 -1.239732 -2.784841 39 8 -1.772150 1.871648 -2.319434 40 1 -2.539498 2.430334 -2.465922 41 8 -3.331333 -0.310873 -2.100776 42 1 -3.159243 -1.026375 -2.716342 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11146 NET REACTION COORDINATE UP TO THIS POINT = 2.00500 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. Point Number 19 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 03:10:52 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.996580 -0.435657 -1.048189 2 6 0 1.933927 -0.527618 0.758869 3 6 0 3.071429 -0.586119 1.554387 4 6 0 0.672475 -0.493343 1.362179 5 6 0 2.955552 -0.633283 2.934363 6 6 0 0.558969 -0.543241 2.741762 7 6 0 1.700848 -0.615288 3.527784 8 8 0 -0.724057 -0.399010 -1.498560 9 14 0 -2.055316 0.498370 -1.468398 10 1 0 0.175324 0.023104 -1.549404 11 6 0 1.963094 -2.152402 -1.742225 12 6 0 3.694741 -0.049759 -1.625671 13 6 0 -2.595796 0.982667 0.250055 14 6 0 -3.528615 0.233113 0.972049 15 6 0 -2.048665 2.111155 0.869912 16 6 0 -3.893303 0.588224 2.265001 17 6 0 -2.407598 2.471481 2.162202 18 6 0 -3.330880 1.707670 2.863699 19 1 0 -3.982723 -0.636881 0.511800 20 1 0 -1.327132 2.718706 0.333771 21 1 0 -4.619917 -0.006664 2.804451 22 1 0 -1.967604 3.348110 2.621099 23 1 0 -3.614315 1.986589 3.871020 24 1 0 3.575218 0.634768 -2.467642 25 1 0 4.296396 0.465269 -0.877879 26 6 0 3.132057 -2.170793 -2.733576 27 6 0 4.278044 -1.381655 -2.095297 28 1 0 1.614647 -0.653889 4.606154 29 1 0 4.054309 -0.607494 1.099105 30 1 0 -0.218628 -0.437953 0.753305 31 1 0 3.427809 -3.191884 -2.977463 32 1 0 2.833490 -1.685089 -3.666696 33 1 0 4.654467 -1.937822 -1.231963 34 1 0 2.097419 -2.896278 -0.955446 35 1 0 0.997462 -2.322949 -2.214944 36 1 0 3.845566 -0.688170 3.548287 37 1 0 -0.421466 -0.520349 3.200675 38 1 0 5.110789 -1.240881 -2.785905 39 8 0 -1.770744 1.871561 -2.319994 40 1 0 -2.533582 2.436237 -2.466865 41 8 0 -3.330377 -0.313003 -2.100089 42 1 0 -3.155967 -1.023226 -2.721114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.810481 0.000000 3 C 2.819812 1.389309 0.000000 4 C 2.750719 1.398721 2.408429 0.000000 5 C 4.101147 2.405755 1.385636 2.775570 0.000000 6 C 4.054877 2.413011 2.779236 1.385144 2.405995 7 C 4.589036 2.780091 2.402840 2.400472 1.388076 8 O 2.757905 3.489613 4.874546 3.184811 5.765866 9 Si 4.179335 4.682673 6.049533 4.054195 6.765629 10 H 1.943875 2.953659 4.288600 2.998532 5.316453 11 C 1.852031 2.982657 3.814354 3.749066 5.016291 12 C 1.834708 3.002473 3.284656 4.272950 4.656266 13 C 4.978654 4.801900 6.023272 3.754599 6.374501 14 C 5.920844 5.519377 6.676139 4.281249 6.829769 15 C 5.150667 4.778754 5.827448 3.798729 6.069274 16 C 6.834931 6.121286 7.098700 4.778200 6.989058 17 C 6.176961 5.460108 6.303816 4.349375 6.244931 18 C 6.948276 6.094671 6.925700 4.808936 6.708522 19 H 6.182727 5.922814 7.130962 4.734407 7.349046 20 H 4.786113 4.621020 5.635521 3.920880 6.028290 21 H 7.668435 6.885395 7.813784 5.506942 7.602450 22 H 6.595098 5.806127 6.481349 4.828214 6.339328 23 H 7.845256 6.840300 7.528930 5.551658 7.134718 24 H 2.377552 3.802019 4.233330 4.936201 5.583332 25 H 2.475848 3.040727 2.919225 4.366875 4.187823 26 C 2.672177 4.041374 4.571814 5.063456 5.875425 27 C 2.682616 3.790848 3.925428 5.073792 5.254191 28 H 5.671429 3.862576 3.382320 3.381840 2.143207 29 H 2.979035 2.148991 1.083417 3.393971 2.139183 30 H 2.855263 2.154429 3.389418 1.080675 3.856240 31 H 3.656132 4.825990 5.239722 5.805729 6.459037 32 H 3.019616 4.662036 5.340792 5.601770 6.685445 33 H 3.058535 3.654234 3.478054 4.967127 4.684699 34 H 2.464432 2.928507 3.547504 3.629869 4.581283 35 H 2.433398 3.597742 4.639588 4.030991 5.762331 36 H 4.960858 3.385410 2.141342 3.858178 1.082609 37 H 4.889475 3.392691 3.861982 2.139510 3.389384 38 H 3.656001 4.813171 4.840024 6.120788 6.142938 39 O 4.597115 5.381453 6.670656 5.012034 7.498025 40 H 5.548223 6.256870 7.531350 5.789889 8.290103 41 O 5.431206 5.994380 7.376509 5.295530 8.059850 42 H 5.449096 6.185703 7.566467 5.622368 8.335894 6 7 8 9 10 6 C 0.000000 7 C 1.388132 0.000000 8 O 4.432526 5.584896 0.000000 9 Si 5.064077 6.349081 1.605756 0.000000 10 H 4.345346 5.339720 0.994812 2.282147 0.000000 11 C 4.966599 5.495861 3.217846 4.821741 2.822433 12 C 5.399172 5.554595 4.434400 5.778264 3.520997 13 C 4.299946 5.635434 2.910342 1.865407 3.440628 14 C 4.521388 5.882079 3.790651 2.862997 4.485643 15 C 4.165261 5.343840 3.696643 2.840565 3.893479 16 C 4.618467 5.859828 5.018281 4.162276 5.605602 17 C 4.269070 5.317169 4.947242 4.147110 5.142184 18 C 4.495819 5.581704 5.501175 4.675097 5.882746 19 H 5.060480 6.434252 3.836279 2.987453 4.687590 20 H 4.471698 5.521403 3.666236 2.950925 3.615244 21 H 5.206985 6.391064 5.817865 5.008939 6.476980 22 H 4.641200 5.476143 5.706041 4.985248 5.748121 23 H 5.009147 5.927776 6.548058 5.758008 6.899104 24 H 6.133788 6.404766 4.526763 5.720141 3.574433 25 H 5.299740 5.226311 5.131975 6.379188 4.198772 26 C 6.264905 6.608523 4.419739 5.969417 3.867520 27 C 6.158863 6.232840 5.132514 6.636185 4.370773 28 H 2.145381 1.082499 6.542326 7.190029 6.357741 29 H 3.862623 3.381910 5.442803 6.718819 4.739070 30 H 2.137686 3.378397 2.308218 3.030856 2.381227 31 H 6.924961 7.206905 5.217786 6.779374 4.791050 32 H 6.895332 7.361243 4.360155 5.787956 3.803511 33 H 5.874390 5.755706 5.600673 7.142277 4.899870 34 H 4.644669 5.045744 3.806842 5.388131 3.545423 35 H 5.284749 6.032395 2.679249 4.223343 2.573484 36 H 3.387213 2.146054 6.814377 7.835523 6.321633 37 H 1.082764 2.149472 4.710530 5.050495 4.818169 38 H 7.194503 7.202897 6.034189 7.490920 5.242653 39 O 6.072907 7.241055 2.631691 1.640686 2.792451 40 H 6.750626 7.948460 3.500088 2.231816 3.742074 41 O 6.214783 7.554968 2.676217 1.638029 3.564570 42 H 6.623756 7.924884 2.792574 2.257429 3.683098 11 12 13 14 15 11 C 0.000000 12 C 2.726407 0.000000 13 C 5.880588 6.644931 0.000000 14 C 6.573951 7.681473 1.397589 0.000000 15 C 6.410568 6.624514 1.398950 2.393267 0.000000 16 C 7.606988 8.551184 2.428810 1.389542 2.769166 17 C 7.465105 7.612041 2.430698 2.771900 1.388770 18 C 8.008798 8.520700 2.810180 2.406607 2.404592 19 H 6.536832 7.991054 2.148258 1.083943 3.379427 20 H 6.234022 6.059951 2.151825 3.381138 1.084977 21 H 8.283265 9.421325 3.405991 2.146189 3.852134 22 H 8.046403 7.851287 3.407609 3.854780 2.145527 23 H 8.930132 9.369238 3.893152 3.389109 3.387245 24 H 3.300529 1.091686 6.751913 7.902990 6.704256 25 H 3.611591 1.089236 7.003017 8.044061 6.784063 26 C 1.532837 2.458221 7.187118 7.992182 7.626276 27 C 2.465301 1.527986 7.638087 8.541664 7.811494 28 H 6.532142 6.597531 6.275488 6.359768 5.918179 29 H 3.851374 2.804419 6.890094 7.630433 6.685049 30 H 3.731878 4.596158 2.814667 3.384405 3.140158 31 H 2.179846 3.430969 8.007969 8.701786 8.539103 32 H 2.163229 2.753515 7.206595 8.103940 7.669923 33 H 2.747709 2.154267 7.955624 8.748340 8.108272 34 H 1.091063 3.332163 6.206908 6.720162 6.752505 35 H 1.088575 3.576305 5.469444 6.097192 6.201331 36 H 5.803206 5.215377 7.427057 7.865387 7.053501 37 H 5.725555 6.360678 3.961430 3.897288 3.873635 38 H 3.439204 2.184058 8.576286 9.535942 8.709703 39 O 5.519749 5.834816 2.841830 4.075803 3.210941 40 H 6.465353 6.758682 3.081946 4.203567 3.387462 41 O 5.615361 7.046037 2.782363 3.126591 4.042305 42 H 5.332733 7.005700 3.628394 3.918764 4.893458 16 17 18 19 20 16 C 0.000000 17 C 2.400945 0.000000 18 C 1.388494 1.388507 0.000000 19 H 2.140699 3.855743 3.384265 0.000000 20 H 3.854067 2.138151 3.381972 4.282969 0.000000 21 H 1.082989 3.383495 2.145709 2.461592 4.937036 22 H 3.384094 1.082894 2.146723 4.938623 2.457279 23 H 2.147686 2.147404 1.082972 4.278163 4.275433 24 H 8.841882 7.784797 8.790250 8.222934 6.018617 25 H 8.772911 7.629582 8.585936 8.466980 6.178198 26 C 9.052824 8.729669 9.388371 7.969030 7.293845 27 C 9.469083 8.813102 9.593294 8.694361 7.357399 28 H 6.112394 5.649717 5.750769 6.935026 6.187222 29 H 8.121182 7.236471 7.938185 8.058516 6.372538 30 H 4.103840 3.904022 4.329385 3.777077 3.371837 31 H 9.765824 9.619867 10.188458 8.580150 8.277005 32 H 9.252174 8.872550 9.599809 8.063456 7.260022 33 H 9.574656 8.990833 9.686579 8.906975 7.740433 34 H 7.642106 7.669924 8.077662 6.650249 6.702064 35 H 7.243233 7.330785 7.795707 5.922854 6.108844 36 H 7.947710 7.141897 7.596715 8.396725 6.978303 37 H 3.762721 3.738207 3.679988 4.463875 4.419371 38 H 10.484796 9.736095 10.577039 9.691834 8.176645 39 O 5.212906 4.566790 5.415862 4.382259 2.820801 40 H 5.258760 4.630916 5.438879 4.518463 3.062495 41 O 4.492561 5.174166 5.359319 2.711533 4.373548 42 H 5.291671 6.051430 6.219206 3.359244 5.165173 21 22 23 24 25 21 H 0.000000 22 H 4.280524 0.000000 23 H 2.474240 2.475419 0.000000 24 H 9.765584 7.998774 9.679641 0.000000 25 H 9.658307 7.732484 9.351246 1.753902 0.000000 26 C 9.769661 9.226991 10.315912 2.852768 3.427552 27 C 10.250455 9.144571 10.451380 2.167618 2.212141 28 H 6.521873 5.726165 5.903778 7.452722 6.206360 29 H 8.860665 7.363878 8.556902 3.807155 2.262276 30 H 4.874890 4.569666 5.208574 5.091021 4.884875 31 H 10.408748 10.160015 11.104495 3.863278 4.305516 32 H 10.012298 9.376564 10.576983 2.714707 3.813350 33 H 10.297388 9.308007 10.479227 3.051213 2.455287 34 H 8.222486 8.264893 8.930905 4.115692 4.017650 35 H 7.881272 8.021212 8.768100 3.931511 4.521600 36 H 8.525382 7.137519 7.931476 6.165603 4.596152 37 H 4.248276 4.206118 4.114412 7.031188 6.313815 38 H 11.289907 10.019889 11.439347 2.444858 2.686028 39 O 6.156740 5.160751 6.460700 5.489150 6.392772 40 H 6.173114 5.199925 6.445073 6.368887 7.284105 41 O 5.080479 6.127847 6.404911 6.980015 7.763192 42 H 5.805895 7.004286 7.261219 6.937006 7.819900 26 27 28 29 30 26 C 0.000000 27 C 1.530825 0.000000 28 H 7.646906 7.247950 0.000000 29 H 4.240742 3.294478 4.272411 0.000000 30 H 5.136940 5.406030 4.272233 4.290258 0.000000 31 H 1.090678 2.185875 8.200014 4.867236 5.899090 32 H 1.093510 2.155947 8.425498 5.036316 5.514270 33 H 2.151011 1.093783 6.706162 2.750244 5.471558 34 H 2.181411 2.889372 6.016043 3.645426 3.785137 35 H 2.201960 3.415051 7.049402 4.823902 3.720562 36 H 6.493771 5.702455 2.469262 2.459385 4.938847 37 H 7.111035 7.132641 2.477693 4.945377 2.457144 38 H 2.186974 1.090972 8.198177 4.075614 6.447742 39 O 6.367820 6.871808 8.112355 7.194942 4.145852 40 H 7.307210 7.817456 8.762665 8.085836 4.897905 41 O 6.753942 7.683105 8.339254 8.053269 4.223795 42 H 6.391894 7.468912 8.751230 8.170372 4.587166 31 32 33 34 35 31 H 0.000000 32 H 1.760309 0.000000 33 H 2.474699 3.050862 0.000000 34 H 2.438417 3.059356 2.744739 0.000000 35 H 2.691295 2.425994 3.806345 1.767752 0.000000 36 H 7.002037 7.353512 5.006670 5.311814 6.633177 37 H 7.753929 7.688443 6.886408 5.409543 5.881467 38 H 2.583705 2.481775 1.763148 3.895038 4.291425 39 O 7.286679 5.971795 7.548413 6.289433 5.026720 40 H 8.214294 6.872436 8.504435 7.222622 5.931407 41 O 7.398027 6.506161 8.194596 6.119189 4.773181 42 H 6.936490 6.099654 8.003557 5.850125 4.381376 36 37 38 39 40 36 H 0.000000 37 H 4.284456 0.000000 38 H 6.482921 8.183163 0.000000 39 O 8.516566 6.166002 7.567025 0.000000 40 H 9.307927 6.732269 8.488780 0.960391 0.000000 41 O 9.139970 6.050029 8.519659 2.693164 2.885780 42 H 9.404207 6.542016 8.269875 3.234120 3.524187 41 42 41 O 0.000000 42 H 0.959431 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3510732 0.1845753 0.1352970 Leave Link 202 at Wed Feb 28 03:10:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1965.7830005105 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029840191 Hartrees. Nuclear repulsion after empirical dispersion term = 1965.7800164914 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3668 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.79D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.43% GePol: Cavity surface area = 408.499 Ang**2 GePol: Cavity volume = 510.774 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157588774 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1965.7642576141 Hartrees. Leave Link 301 at Wed Feb 28 03:10:53 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43546 LenP2D= 93601. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.29D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 03:10:56 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 03:10:56 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000136 -0.000006 -0.000004 Rot= 1.000000 -0.000002 0.000013 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45317472084 Leave Link 401 at Wed Feb 28 03:11:04 2018, MaxMem= 3087007744 cpu: 94.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 7.18D-15 for 2253 84. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-13 for 1556 1465. E= -1479.01385222865 DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01385222865 IErMin= 1 ErrMin= 2.55D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-05 BMatP= 6.07D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=1.27D-03 OVMax= 2.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.61D-05 CP: 1.00D+00 E= -1479.01391115101 Delta-E= -0.000058922364 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01391115101 IErMin= 2 ErrMin= 3.00D-05 ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 6.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-01 0.105D+01 Coeff: -0.535D-01 0.105D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=4.50D-04 DE=-5.89D-05 OVMax= 7.32D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.62D-06 CP: 1.00D+00 1.07D+00 E= -1479.01391302690 Delta-E= -0.000001875894 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01391302690 IErMin= 2 ErrMin= 3.00D-05 ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-01 0.515D+00 0.538D+00 Coeff: -0.530D-01 0.515D+00 0.538D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=1.76D-04 DE=-1.88D-06 OVMax= 3.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.09D+00 6.87D-01 E= -1479.01391452445 Delta-E= -0.000001497543 Rises=F Damp=F DIIS: error= 8.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01391452445 IErMin= 4 ErrMin= 8.55D-06 ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-02-0.691D-02 0.161D+00 0.854D+00 Coeff: -0.786D-02-0.691D-02 0.161D+00 0.854D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.88D-07 MaxDP=2.91D-05 DE=-1.50D-06 OVMax= 9.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.74D-07 CP: 1.00D+00 1.09D+00 7.51D-01 1.10D+00 E= -1479.01391461236 Delta-E= -0.000000087908 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01391461236 IErMin= 5 ErrMin= 3.28D-06 ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 8.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.536D-01 0.283D-01 0.413D+00 0.611D+00 Coeff: 0.122D-02-0.536D-01 0.283D-01 0.413D+00 0.611D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=1.92D-05 DE=-8.79D-08 OVMax= 3.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.09D+00 7.75D-01 1.14D+00 8.74D-01 E= -1479.01391462955 Delta-E= -0.000000017191 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01391462955 IErMin= 6 ErrMin= 7.96D-07 ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-10 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.184D-01-0.303D-02 0.726D-01 0.224D+00 0.724D+00 Coeff: 0.106D-02-0.184D-01-0.303D-02 0.726D-01 0.224D+00 0.724D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.96D-08 MaxDP=4.57D-06 DE=-1.72D-08 OVMax= 9.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.01D-08 CP: 1.00D+00 1.09D+00 7.78D-01 1.15D+00 9.20D-01 CP: 9.94D-01 E= -1479.01391463046 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01391463046 IErMin= 7 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-11 BMatP= 9.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.274D-03-0.385D-02-0.213D-01 0.832D-02 0.252D+00 Coeff-Com: 0.765D+00 Coeff: 0.206D-03-0.274D-03-0.385D-02-0.213D-01 0.832D-02 0.252D+00 Coeff: 0.765D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=1.48D-06 DE=-9.15D-10 OVMax= 4.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.09D+00 7.78D-01 1.16D+00 9.46D-01 CP: 1.08D+00 9.37D-01 E= -1479.01391463071 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01391463071 IErMin= 8 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 9.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-04 0.199D-02-0.133D-02-0.186D-01-0.218D-01 0.301D-01 Coeff-Com: 0.328D+00 0.682D+00 Coeff: -0.282D-04 0.199D-02-0.133D-02-0.186D-01-0.218D-01 0.301D-01 Coeff: 0.328D+00 0.682D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=9.25D-09 MaxDP=5.51D-07 DE=-2.51D-10 OVMax= 1.43D-06 Error on total polarization charges = 0.00913 SCF Done: E(RM062X) = -1479.01391463 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0034 KE= 1.474007932869D+03 PE=-7.411653592095D+03 EE= 2.492867486981D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.89 (included in total energy above) Leave Link 502 at Wed Feb 28 03:25:59 2018, MaxMem= 3087007744 cpu: 10661.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 03:25:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.63890401D+02 Leave Link 801 at Wed Feb 28 03:25:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 03:25:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 03:26:00 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 03:26:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 03:26:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43546 LenP2D= 93601. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 03:26:22 2018, MaxMem= 3087007744 cpu: 264.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 03:26:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 03:30:36 2018, MaxMem= 3087007744 cpu: 3046.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.05687570D+00-3.94892474D-01 1.02499128D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001393685 0.012442610 -0.006756139 2 6 0.002327714 -0.003081290 -0.000251595 3 6 0.001405480 -0.001689084 0.001744180 4 6 0.002775891 -0.001628972 0.000780554 5 6 0.000289101 0.000436384 0.002128546 6 6 0.001130753 -0.000411097 0.000864020 7 6 0.000269358 0.000149546 0.002047550 8 8 -0.012337652 -0.003918202 -0.006448218 9 14 -0.014202249 0.009390663 0.002021312 10 1 -0.001442534 -0.000269996 -0.000822281 11 6 0.003486822 -0.000951742 0.002468917 12 6 0.004344650 -0.002592552 0.001828577 13 6 -0.000086263 0.000119738 0.001030696 14 6 0.000130071 -0.000664886 0.000072051 15 6 0.000686010 -0.000100395 0.000038273 16 6 -0.000035880 -0.000260896 -0.000324305 17 6 0.000243217 0.000024892 -0.000353444 18 6 0.000047020 -0.000057811 -0.000742644 19 1 0.000021673 -0.000039201 -0.000037041 20 1 0.000068421 -0.000037454 -0.000018174 21 1 -0.000015648 0.000008879 -0.000017818 22 1 0.000001711 0.000001447 -0.000019430 23 1 -0.000012629 0.000011292 -0.000075353 24 1 0.000697878 -0.000050692 0.000269386 25 1 0.000431744 -0.000478306 0.000286030 26 6 0.001394506 -0.000537296 0.000311727 27 6 0.002674584 -0.002261972 -0.000628591 28 1 -0.000017343 0.000090210 0.000176810 29 1 0.000184075 -0.000107855 0.000287028 30 1 0.000249752 -0.000034568 0.000060207 31 1 0.000065671 -0.000006872 -0.000215750 32 1 -0.000052469 0.000116394 0.000165854 33 1 0.000298621 -0.000327578 -0.000176185 34 1 0.000669408 0.000206834 0.000447191 35 1 0.000342756 -0.000618478 0.000365835 36 1 0.000012039 0.000172753 0.000218696 37 1 0.000045935 0.000043928 -0.000036683 38 1 0.000165235 -0.000155969 -0.000133455 39 8 0.002599448 0.000077121 -0.001139906 40 1 0.000817656 0.000688004 -0.000087841 41 8 0.001311618 -0.004122427 0.001238010 42 1 0.000407534 0.000424898 -0.000566597 ------------------------------------------------------------------- Cartesian Forces: Max 0.014202249 RMS 0.002601497 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 03:30:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 300 Point Number: 19 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.996580 -0.435657 -1.048189 2 6 1.933927 -0.527618 0.758869 3 6 3.071429 -0.586119 1.554387 4 6 0.672475 -0.493343 1.362179 5 6 2.955552 -0.633283 2.934363 6 6 0.558969 -0.543241 2.741762 7 6 1.700848 -0.615288 3.527784 8 8 -0.724057 -0.399010 -1.498560 9 14 -2.055316 0.498370 -1.468398 10 1 0.175324 0.023104 -1.549404 11 6 1.963094 -2.152402 -1.742225 12 6 3.694741 -0.049759 -1.625671 13 6 -2.595796 0.982667 0.250055 14 6 -3.528615 0.233113 0.972049 15 6 -2.048665 2.111155 0.869912 16 6 -3.893303 0.588224 2.265001 17 6 -2.407598 2.471481 2.162202 18 6 -3.330880 1.707670 2.863699 19 1 -3.982723 -0.636881 0.511800 20 1 -1.327132 2.718706 0.333771 21 1 -4.619917 -0.006664 2.804451 22 1 -1.967604 3.348110 2.621099 23 1 -3.614315 1.986589 3.871020 24 1 3.575218 0.634768 -2.467642 25 1 4.296396 0.465269 -0.877879 26 6 3.132057 -2.170793 -2.733576 27 6 4.278044 -1.381655 -2.095297 28 1 1.614647 -0.653889 4.606154 29 1 4.054309 -0.607494 1.099105 30 1 -0.218628 -0.437953 0.753305 31 1 3.427809 -3.191884 -2.977463 32 1 2.833490 -1.685089 -3.666696 33 1 4.654467 -1.937822 -1.231963 34 1 2.097419 -2.896278 -0.955446 35 1 0.997462 -2.322949 -2.214944 36 1 3.845566 -0.688170 3.548287 37 1 -0.421466 -0.520349 3.200675 38 1 5.110789 -1.240881 -2.785905 39 8 -1.770744 1.871561 -2.319994 40 1 -2.533582 2.436237 -2.466865 41 8 -3.330377 -0.313003 -2.100089 42 1 -3.155967 -1.023226 -2.721114 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 2.11648 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. Point Number 20 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 03:30:37 2018, MaxMem= 3087007744 cpu: 1.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.996301 -0.432364 -1.049998 2 6 0 1.935585 -0.529680 0.758678 3 6 0 3.072440 -0.587351 1.555609 4 6 0 0.674433 -0.494537 1.362690 5 6 0 2.955778 -0.633002 2.935857 6 6 0 0.559800 -0.543560 2.742346 7 6 0 1.701059 -0.615158 3.529235 8 8 0 -0.730699 -0.401097 -1.502047 9 14 0 -2.059637 0.501139 -1.467821 10 1 0 0.165104 0.022937 -1.556989 11 6 0 1.965609 -2.152926 -1.740429 12 6 0 3.697840 -0.051572 -1.624360 13 6 0 -2.595955 0.982817 0.250769 14 6 0 -3.528546 0.232644 0.972127 15 6 0 -2.048194 2.111100 0.869962 16 6 0 -3.893331 0.588022 2.264809 17 6 0 -2.407412 2.471501 2.161988 18 6 0 -3.330858 1.707633 2.863181 19 1 0 -3.982528 -0.637180 0.511479 20 1 0 -1.326628 2.718386 0.333589 21 1 0 -4.620051 -0.006600 2.804377 22 1 0 -1.967590 3.348130 2.621010 23 1 0 -3.614484 1.986727 3.870391 24 1 0 3.581373 0.634543 -2.465470 25 1 0 4.299853 0.461173 -0.875253 26 6 0 3.133038 -2.171190 -2.733351 27 6 0 4.279961 -1.383329 -2.095716 28 1 0 1.614521 -0.653009 4.607616 29 1 0 4.055900 -0.608376 1.101529 30 1 0 -0.216559 -0.438342 0.753567 31 1 0 3.428186 -3.192031 -2.979165 32 1 0 2.833132 -1.684140 -3.665387 33 1 0 4.657082 -1.940675 -1.233459 34 1 0 2.103210 -2.893967 -0.951485 35 1 0 0.999977 -2.327902 -2.211547 36 1 0 3.845699 -0.686701 3.550056 37 1 0 -0.421058 -0.520003 3.200330 38 1 0 5.112114 -1.242111 -2.786983 39 8 0 -1.769328 1.871655 -2.320622 40 1 0 -2.527279 2.442714 -2.467617 41 8 0 -3.329955 -0.315216 -2.099433 42 1 0 -3.151865 -1.019703 -2.725896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.812309 0.000000 3 C 2.823346 1.389556 0.000000 4 C 2.751774 1.398775 2.407545 0.000000 5 C 4.104619 2.406571 1.385922 2.774629 0.000000 6 C 4.056818 2.414108 2.779140 1.385278 2.405443 7 C 4.592380 2.781779 2.403468 2.400506 1.388069 8 O 2.764391 3.498068 4.883423 3.192153 5.773984 9 Si 4.182898 4.688462 6.055093 4.059346 6.770011 10 H 1.953874 2.966867 4.302711 3.008607 5.329521 11 C 1.854176 2.980162 3.813131 3.747897 5.015801 12 C 1.835791 3.002166 3.284872 4.273134 4.656640 13 C 4.978308 4.804213 6.024843 3.756910 6.375132 14 C 5.920740 5.521180 6.677265 4.283265 6.830230 15 C 5.149116 4.780857 5.828605 3.800634 6.069411 16 C 6.834976 6.123230 7.099749 4.780190 6.989385 17 C 6.175919 5.462416 6.305002 4.351324 6.245048 18 C 6.947747 6.096715 6.926682 4.810757 6.708625 19 H 6.182763 5.924249 7.131989 4.736263 7.349675 20 H 4.783659 4.623057 5.636756 3.922520 6.028482 21 H 7.669002 6.887297 7.814801 5.508911 7.602819 22 H 6.594003 5.808655 6.482669 4.830087 6.339409 23 H 7.844944 6.842392 7.529877 5.553381 7.134751 24 H 2.377878 3.802520 4.233334 4.937604 5.583223 25 H 2.476953 3.039948 2.918053 4.366399 4.186683 26 C 2.673829 4.040138 4.572461 5.062949 5.876850 27 C 2.685696 3.791092 3.927323 5.074481 5.256727 28 H 5.674772 3.864275 3.382985 3.382075 2.143396 29 H 2.983621 2.149297 1.083432 3.393448 2.139073 30 H 2.854757 2.154087 3.388656 1.080766 3.855387 31 H 3.658926 4.825706 5.241669 5.806146 6.462143 32 H 3.017861 4.659476 5.340319 5.599704 6.685533 33 H 3.064052 3.655963 3.481591 4.969185 4.689099 34 H 2.465892 2.922774 3.541949 3.626855 4.577146 35 H 2.436170 3.595998 4.638544 4.030183 5.761390 36 H 4.964418 3.385998 2.141405 3.857256 1.082627 37 H 4.890460 3.393454 3.861887 2.139549 3.389061 38 H 3.658018 4.813482 4.842219 6.121411 6.145869 39 O 4.593796 5.382832 6.671926 5.013743 7.498701 40 H 5.544231 6.257895 7.531566 5.792206 8.289842 41 O 5.429922 5.995057 7.377266 5.296562 8.060123 42 H 5.445845 6.185833 7.567047 5.624313 8.337164 6 7 8 9 10 6 C 0.000000 7 C 1.388090 0.000000 8 O 4.438530 5.592233 0.000000 9 Si 5.067381 6.352914 1.606635 0.000000 10 H 4.354421 5.351261 0.992616 2.277301 0.000000 11 C 4.966047 5.495823 3.224253 4.829179 2.830167 12 C 5.399765 5.555565 4.443994 5.786063 3.534164 13 C 4.300764 5.636150 2.909770 1.863653 3.436976 14 C 4.522250 5.882715 3.788286 2.860617 4.481457 15 C 4.165894 5.344260 3.697749 2.838544 3.892198 16 C 4.619404 5.860343 5.016951 4.159629 5.603245 17 C 4.269866 5.317552 4.948569 4.144730 5.142382 18 C 4.496632 5.582041 5.501162 4.672174 5.881995 19 H 5.061450 6.435099 3.832024 2.985114 4.681577 20 H 4.472249 5.521916 3.668223 2.949332 3.614553 21 H 5.207978 6.391572 5.816182 5.006515 6.474573 22 H 4.641948 5.476451 5.708432 4.983209 5.749867 23 H 5.009938 5.928000 6.548359 5.755087 6.899146 24 H 6.135077 6.405765 4.538139 5.730104 3.587520 25 H 5.299481 5.226063 5.142260 6.387162 4.213427 26 C 6.265301 6.609976 4.424682 5.975515 3.873842 27 C 6.160491 6.235455 5.140422 6.643491 4.381765 28 H 2.145611 1.082510 6.549160 7.193221 6.368679 29 H 3.862537 3.382171 5.452807 6.725502 4.754427 30 H 2.137532 3.378292 2.313768 3.035477 2.386863 31 H 6.926595 7.209890 5.221831 6.785268 4.796489 32 H 6.894055 7.361175 4.362010 5.791712 3.804974 33 H 5.877642 5.760063 5.609869 7.150643 4.913076 34 H 4.642296 5.042970 3.814257 5.396539 3.554042 35 H 5.283814 6.031715 2.685370 4.232947 2.579128 36 H 3.386741 2.145934 6.822663 7.839836 6.335004 37 H 1.082769 2.149561 4.714060 5.051664 4.823946 38 H 7.196181 7.205760 6.041261 7.497541 5.252252 39 O 6.073858 7.242145 2.629490 1.640081 2.782611 40 H 6.752155 7.949318 3.499612 2.233382 3.732759 41 O 6.214915 7.555328 2.668404 1.636789 3.553031 42 H 6.626073 7.927244 2.782540 2.255810 3.668205 11 12 13 14 15 11 C 0.000000 12 C 2.725763 0.000000 13 C 5.882654 6.648151 0.000000 14 C 6.575305 7.683956 1.397441 0.000000 15 C 6.411448 6.626892 1.398737 2.393841 0.000000 16 C 7.608016 8.553396 2.428046 1.389384 2.769458 17 C 7.465755 7.614225 2.429914 2.772217 1.388617 18 C 8.009351 8.522642 2.808939 2.406399 2.404358 19 H 6.538264 7.993297 2.148243 1.083924 3.379823 20 H 6.234584 6.062301 2.151801 3.381580 1.084965 21 H 8.284497 9.423536 3.405411 2.146104 3.852410 22 H 8.046976 7.853549 3.406991 3.855081 2.145439 23 H 8.930591 9.371074 3.891902 3.388824 3.386932 24 H 3.302478 1.091688 6.757117 7.907563 6.708007 25 H 3.609811 1.089261 7.006583 8.046668 6.787174 26 C 1.532684 2.457975 7.188470 7.992853 7.626732 27 C 2.464698 1.527946 7.640868 8.543759 7.813567 28 H 6.532281 6.598445 6.275838 6.360212 5.918263 29 H 3.851192 2.805122 6.892232 7.632030 6.686489 30 H 3.731176 4.596373 2.816739 3.386332 3.141351 31 H 2.180215 3.430845 8.009501 8.702714 8.539889 32 H 2.162826 2.752960 7.205826 8.102564 7.668154 33 H 2.747016 2.154452 7.959666 8.751711 8.111842 34 H 1.091105 3.327885 6.209430 6.722548 6.752964 35 H 1.088583 3.578398 5.473079 6.099156 6.204175 36 H 5.802912 5.215346 7.427481 7.865774 7.053266 37 H 5.724833 6.361005 3.960878 3.897159 3.873098 38 H 3.438802 2.183861 8.578611 9.537653 8.711331 39 O 5.521198 5.837252 2.843483 4.077180 3.211686 40 H 6.467978 6.759041 3.086364 4.209369 3.388057 41 O 5.616855 7.048766 2.783361 3.126351 4.043171 42 H 5.333280 7.004936 3.630381 3.922453 4.893896 16 17 18 19 20 16 C 0.000000 17 C 2.401253 0.000000 18 C 1.388507 1.388495 0.000000 19 H 2.140852 3.856043 3.384276 0.000000 20 H 3.854352 2.138245 3.381923 4.283138 0.000000 21 H 1.082973 3.383698 2.145709 2.462001 4.937305 22 H 3.384309 1.082877 2.146713 4.938906 2.457582 23 H 2.147562 2.147246 1.082963 4.278158 4.275346 24 H 8.845841 7.788025 8.793463 8.227521 6.022093 25 H 8.775212 7.632408 8.588207 8.469193 6.181714 26 C 9.053437 8.730150 9.388738 7.969529 7.294017 27 C 9.471173 8.815255 9.595274 8.696145 7.359309 28 H 6.112719 5.649744 5.750866 6.935817 6.187404 29 H 8.122491 7.237722 7.939239 8.060107 6.374063 30 H 4.105597 3.905210 4.330651 3.778977 3.372471 31 H 9.766917 9.620876 10.189426 8.580824 8.277416 32 H 9.250689 8.870792 9.597974 8.061982 7.257936 33 H 9.578192 8.994634 9.690191 8.909925 7.743854 34 H 7.643775 7.669920 8.078088 6.653537 6.701768 35 H 7.244643 7.332965 7.797086 5.924421 6.111941 36 H 7.947915 7.141594 7.596552 8.397412 6.978054 37 H 3.762924 3.738028 3.680078 4.464048 4.418759 38 H 10.486565 9.737891 10.578712 9.693210 8.178074 39 O 5.213951 4.567358 5.416373 4.383298 2.820952 40 H 5.263254 4.631247 5.440910 4.525319 3.060116 41 O 4.492198 5.174610 5.359054 2.710419 4.374432 42 H 5.295441 6.052614 6.221591 3.364063 5.163841 21 22 23 24 25 21 H 0.000000 22 H 4.280582 0.000000 23 H 2.474046 2.475203 0.000000 24 H 9.769632 8.001677 9.682556 0.000000 25 H 9.660392 7.735582 9.353351 1.753585 0.000000 26 C 9.770480 9.227594 10.316334 2.853927 3.426852 27 C 10.252634 9.146918 10.453419 2.167152 2.211812 28 H 6.522224 5.726014 5.903744 7.453512 6.205986 29 H 8.861938 7.365134 8.557800 3.807034 2.260777 30 H 4.876778 4.570648 5.209745 5.092894 4.884686 31 H 10.410113 10.161204 11.105636 3.863938 4.304898 32 H 10.011090 9.374938 10.575205 2.715871 3.812936 33 H 10.300969 9.312072 10.482966 3.050696 2.454547 34 H 8.224696 8.264255 8.931052 4.114304 4.010987 35 H 7.882427 8.023553 8.769222 3.937533 4.522588 36 H 8.525696 7.137039 7.931214 6.164584 4.594260 37 H 4.248753 4.205928 4.114687 7.032334 6.313484 38 H 11.291804 10.021922 11.441134 2.443025 2.686198 39 O 6.157928 5.161300 6.461152 5.493763 6.396367 40 H 6.178411 5.198765 6.446727 6.370645 7.285043 41 O 5.080054 6.128518 6.404584 6.985878 7.766297 42 H 5.810841 7.004990 7.263859 6.938361 7.819590 26 27 28 29 30 26 C 0.000000 27 C 1.530600 0.000000 28 H 7.648567 7.250697 0.000000 29 H 4.242684 3.297443 4.272584 0.000000 30 H 5.136260 5.406488 4.272310 4.289977 0.000000 31 H 1.090712 2.185728 8.203369 4.870459 5.899175 32 H 1.093550 2.155845 8.425605 5.037452 5.511786 33 H 2.150703 1.093774 6.710695 2.754744 5.473359 34 H 2.181284 2.886094 6.013677 3.640301 3.783996 35 H 2.201542 3.415250 7.048682 4.824097 3.720525 36 H 6.495598 5.705139 2.469357 2.458780 4.938013 37 H 7.111019 7.133934 2.478251 4.945294 2.456652 38 H 2.186962 1.090995 8.201238 4.078938 6.447969 39 O 6.367742 6.873093 8.113252 7.196871 4.147025 40 H 7.307387 7.817636 8.763386 8.086173 4.900606 41 O 6.754019 7.684511 8.339452 8.054996 4.224690 42 H 6.389522 7.467356 8.754045 8.171307 4.589191 31 32 33 34 35 31 H 0.000000 32 H 1.760319 0.000000 33 H 2.474584 3.050717 0.000000 34 H 2.440469 3.059694 2.740536 0.000000 35 H 2.689266 2.426631 3.805393 1.767854 0.000000 36 H 7.005835 7.354100 5.011268 5.307745 6.632325 37 H 7.755164 7.686549 6.889434 5.407883 5.880158 38 H 2.583551 2.482084 1.763089 3.892452 4.291823 39 O 7.286203 5.969482 7.550797 6.291442 5.031623 40 H 8.214596 6.870195 8.506015 7.226357 5.938508 41 O 7.397463 6.504599 8.196633 6.122665 4.776169 42 H 6.933990 6.094614 8.003450 5.854675 4.383347 36 37 38 39 40 36 H 0.000000 37 H 4.284310 0.000000 38 H 6.486166 8.184458 0.000000 39 O 8.516958 6.165937 7.567515 0.000000 40 H 9.307012 6.733460 8.487653 0.960315 0.000000 41 O 9.140281 6.049059 8.520587 2.695717 2.895864 42 H 9.405550 6.544247 8.267198 3.230420 3.527768 41 42 41 O 0.000000 42 H 0.959414 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3508637 0.1844763 0.1352276 Leave Link 202 at Wed Feb 28 03:30:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1965.3471584598 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029828765 Hartrees. Nuclear repulsion after empirical dispersion term = 1965.3441755833 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3672 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.36D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 238 GePol: Fraction of low-weight points (<1% of avg) = 6.48% GePol: Cavity surface area = 408.647 Ang**2 GePol: Cavity volume = 510.920 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157619042 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1965.3284136790 Hartrees. Leave Link 301 at Wed Feb 28 03:30:38 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43540 LenP2D= 93588. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.29D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 03:30:40 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 03:30:41 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000148 -0.000013 0.000010 Rot= 1.000000 -0.000001 0.000014 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45387220263 Leave Link 401 at Wed Feb 28 03:30:49 2018, MaxMem= 3087007744 cpu: 94.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2976. Iteration 1 A*A^-1 deviation from orthogonality is 6.13D-15 for 2254 86. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2829. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-13 for 1498 1469. E= -1479.01460039851 DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01460039851 IErMin= 1 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-05 BMatP= 6.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.696 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=1.44D-03 OVMax= 2.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 1.00D+00 E= -1479.01466062812 Delta-E= -0.000060229612 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01466062812 IErMin= 2 ErrMin= 3.28D-05 ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 6.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-01 0.106D+01 Coeff: -0.565D-01 0.106D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=4.23D-04 DE=-6.02D-05 OVMax= 8.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.41D-06 CP: 1.00D+00 1.08D+00 E= -1479.01466257568 Delta-E= -0.000001947556 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01466257568 IErMin= 3 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-01 0.523D+00 0.532D+00 Coeff: -0.559D-01 0.523D+00 0.532D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.45D-04 DE=-1.95D-06 OVMax= 3.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.09D+00 7.14D-01 E= -1479.01466402088 Delta-E= -0.000001445207 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01466402088 IErMin= 4 ErrMin= 7.54D-06 ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-08 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-02-0.182D-01 0.144D+00 0.881D+00 Coeff: -0.703D-02-0.182D-01 0.144D+00 0.881D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=2.77D-05 DE=-1.45D-06 OVMax= 1.05D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.42D-07 CP: 1.00D+00 1.09D+00 7.85D-01 1.09D+00 E= -1479.01466409882 Delta-E= -0.000000077940 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01466409882 IErMin= 5 ErrMin= 2.94D-06 ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 7.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.501D-01 0.263D-01 0.411D+00 0.612D+00 Coeff: 0.104D-02-0.501D-01 0.263D-01 0.411D+00 0.612D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.59D-05 DE=-7.79D-08 OVMax= 3.43D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.09D+00 8.06D-01 1.12D+00 8.67D-01 E= -1479.01466411274 Delta-E= -0.000000013919 Rises=F Damp=F DIIS: error= 8.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01466411274 IErMin= 6 ErrMin= 8.10D-07 ErrMax= 8.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.156D-01-0.497D-02 0.534D-01 0.233D+00 0.733D+00 Coeff: 0.104D-02-0.156D-01-0.497D-02 0.534D-01 0.233D+00 0.733D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=4.70D-06 DE=-1.39D-08 OVMax= 9.84D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 1.00D+00 1.09D+00 8.08D-01 1.14D+00 9.19D-01 CP: 9.86D-01 E= -1479.01466411380 Delta-E= -0.000000001058 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01466411380 IErMin= 7 ErrMin= 3.10D-07 ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.675D-03-0.394D-02-0.204D-01 0.253D-01 0.262D+00 Coeff-Com: 0.737D+00 Coeff: 0.237D-03-0.675D-03-0.394D-02-0.204D-01 0.253D-01 0.262D+00 Coeff: 0.737D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=1.46D-06 DE=-1.06D-09 OVMax= 4.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.09D+00 8.08D-01 1.15D+00 9.44D-01 CP: 1.06D+00 9.21D-01 E= -1479.01466411388 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01466411388 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 9.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-04 0.191D-02-0.121D-02-0.182D-01-0.208D-01 0.213D-01 Coeff-Com: 0.331D+00 0.686D+00 Coeff: -0.343D-04 0.191D-02-0.121D-02-0.182D-01-0.208D-01 0.213D-01 Coeff: 0.331D+00 0.686D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=9.76D-09 MaxDP=6.07D-07 DE=-8.28D-11 OVMax= 1.10D-06 Error on total polarization charges = 0.00913 SCF Done: E(RM062X) = -1479.01466411 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0034 KE= 1.474006252261D+03 PE=-7.410781244914D+03 EE= 2.492431914860D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.89 (included in total energy above) Leave Link 502 at Wed Feb 28 03:45:38 2018, MaxMem= 3087007744 cpu: 10609.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 03:45:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.63802326D+02 Leave Link 801 at Wed Feb 28 03:45:39 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 03:45:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 03:45:39 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 03:45:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 03:45:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43540 LenP2D= 93588. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 03:46:01 2018, MaxMem= 3087007744 cpu: 264.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 03:46:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 03:50:15 2018, MaxMem= 3087007744 cpu: 3039.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.03021440D+00-3.66307584D-01 1.01568238D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000979143 0.011272646 -0.006231907 2 6 0.002213466 -0.002571755 -0.000247218 3 6 0.001368591 -0.001669679 0.001614279 4 6 0.002588117 -0.001621757 0.000622740 5 6 0.000331005 0.000322460 0.001968098 6 6 0.001138892 -0.000461754 0.000733500 7 6 0.000305135 0.000192910 0.001913772 8 8 -0.012044912 -0.003817008 -0.006198942 9 14 -0.013166811 0.008318944 0.001616072 10 1 -0.000825357 -0.000174195 -0.000717247 11 6 0.003362077 -0.000488411 0.002418519 12 6 0.004156328 -0.002366711 0.001764968 13 6 -0.000307776 0.000292218 0.000911399 14 6 0.000075297 -0.000597126 0.000120040 15 6 0.000620615 -0.000039146 0.000094797 16 6 -0.000031123 -0.000278664 -0.000218487 17 6 0.000277614 0.000035113 -0.000233693 18 6 0.000019793 -0.000036706 -0.000676384 19 1 0.000020767 -0.000033759 -0.000031600 20 1 0.000058069 -0.000033340 -0.000016325 21 1 -0.000012842 0.000005513 -0.000005542 22 1 0.000004923 0.000001153 -0.000005561 23 1 -0.000021719 0.000017184 -0.000070223 24 1 0.000698927 -0.000021701 0.000257954 25 1 0.000380656 -0.000466121 0.000300559 26 6 0.001311816 -0.000522975 0.000306034 27 6 0.002589368 -0.002267526 -0.000500614 28 1 -0.000014446 0.000106377 0.000160532 29 1 0.000173736 -0.000104894 0.000266291 30 1 0.000223896 -0.000050937 0.000047522 31 1 0.000033537 -0.000020538 -0.000181641 32 1 -0.000030539 0.000104383 0.000145276 33 1 0.000290856 -0.000316755 -0.000162746 34 1 0.000658113 0.000266220 0.000433269 35 1 0.000305552 -0.000564165 0.000389598 36 1 0.000016128 0.000159761 0.000196891 37 1 0.000049060 0.000033476 -0.000039138 38 1 0.000150321 -0.000147997 -0.000119895 39 8 0.002445358 0.000347525 -0.001150063 40 1 0.000774747 0.000689485 -0.000050577 41 8 0.000342137 -0.003913728 0.001102024 42 1 0.000449772 0.000421980 -0.000526331 ------------------------------------------------------------------- Cartesian Forces: Max 0.013166811 RMS 0.002421141 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 03:50:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 300 Point Number: 20 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.996301 -0.432364 -1.049998 2 6 1.935585 -0.529680 0.758678 3 6 3.072440 -0.587351 1.555609 4 6 0.674433 -0.494537 1.362690 5 6 2.955778 -0.633002 2.935857 6 6 0.559800 -0.543560 2.742346 7 6 1.701059 -0.615158 3.529235 8 8 -0.730699 -0.401097 -1.502047 9 14 -2.059637 0.501139 -1.467821 10 1 0.165104 0.022937 -1.556989 11 6 1.965609 -2.152926 -1.740429 12 6 3.697840 -0.051572 -1.624360 13 6 -2.595955 0.982817 0.250769 14 6 -3.528546 0.232644 0.972127 15 6 -2.048194 2.111100 0.869962 16 6 -3.893331 0.588022 2.264809 17 6 -2.407412 2.471501 2.161988 18 6 -3.330858 1.707633 2.863181 19 1 -3.982528 -0.637180 0.511479 20 1 -1.326628 2.718386 0.333589 21 1 -4.620051 -0.006600 2.804377 22 1 -1.967590 3.348130 2.621010 23 1 -3.614484 1.986727 3.870391 24 1 3.581373 0.634543 -2.465470 25 1 4.299853 0.461173 -0.875253 26 6 3.133038 -2.171190 -2.733351 27 6 4.279961 -1.383329 -2.095716 28 1 1.614521 -0.653009 4.607616 29 1 4.055900 -0.608376 1.101529 30 1 -0.216559 -0.438342 0.753567 31 1 3.428186 -3.192031 -2.979165 32 1 2.833132 -1.684140 -3.665387 33 1 4.657082 -1.940675 -1.233459 34 1 2.103210 -2.893967 -0.951485 35 1 0.999977 -2.327902 -2.211547 36 1 3.845699 -0.686701 3.550056 37 1 -0.421058 -0.520003 3.200330 38 1 5.112114 -1.242111 -2.786983 39 8 -1.769328 1.871655 -2.320622 40 1 -2.527279 2.442714 -2.467617 41 8 -3.329955 -0.315216 -2.099433 42 1 -3.151865 -1.019703 -2.725896 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11148 NET REACTION COORDINATE UP TO THIS POINT = 2.22796 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. Point Number 21 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 03:50:15 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.996107 -0.429142 -1.051791 2 6 0 1.937276 -0.531511 0.758481 3 6 0 3.073496 -0.588647 1.556821 4 6 0 0.676393 -0.495801 1.363122 5 6 0 2.956054 -0.632794 2.937337 6 6 0 0.560697 -0.543944 2.742873 7 6 0 1.701314 -0.614991 3.530675 8 8 0 -0.737537 -0.403279 -1.505626 9 14 0 -2.063917 0.503773 -1.467349 10 1 0 0.156786 0.021799 -1.563690 11 6 0 1.968205 -2.153158 -1.738556 12 6 0 3.701020 -0.053342 -1.623007 13 6 0 -2.596274 0.983107 0.251434 14 6 0 -3.528508 0.232205 0.972238 15 6 0 -2.047737 2.111089 0.870055 16 6 0 -3.893351 0.587799 2.264678 17 6 0 -2.407184 2.471528 2.161849 18 6 0 -3.330853 1.707612 2.862682 19 1 0 -3.982334 -0.637459 0.511183 20 1 0 -1.326155 2.718098 0.333419 21 1 0 -4.620154 -0.006562 2.804396 22 1 0 -1.967532 3.348138 2.621037 23 1 0 -3.614729 1.986916 3.869759 24 1 0 3.587918 0.634502 -2.463190 25 1 0 4.303151 0.456952 -0.872309 26 6 0 3.134038 -2.171591 -2.733109 27 6 0 4.281950 -1.385104 -2.096063 28 1 0 1.614408 -0.651943 4.609061 29 1 0 4.057519 -0.609315 1.103923 30 1 0 -0.214548 -0.438903 0.753805 31 1 0 3.428339 -3.192288 -2.980672 32 1 0 2.832951 -1.683246 -3.664135 33 1 0 4.659784 -1.943611 -1.234895 34 1 0 2.109276 -2.891161 -0.947349 35 1 0 1.002454 -2.332728 -2.207763 36 1 0 3.845894 -0.685290 3.551778 37 1 0 -0.420584 -0.519748 3.199934 38 1 0 5.113459 -1.243376 -2.788014 39 8 0 -1.767902 1.871901 -2.321290 40 1 0 -2.520857 2.449517 -2.468009 41 8 0 -3.330015 -0.317436 -2.098810 42 1 0 -3.147314 -1.015989 -2.730666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.814119 0.000000 3 C 2.826848 1.389823 0.000000 4 C 2.752798 1.398818 2.406708 0.000000 5 C 4.108056 2.407402 1.386206 2.773766 0.000000 6 C 4.058701 2.415147 2.779007 1.385429 2.404880 7 C 4.595698 2.783471 2.404096 2.400616 1.388071 8 O 2.771181 3.506743 4.892537 3.199605 5.782319 9 Si 4.186504 4.694217 6.060693 4.064482 6.774449 10 H 1.961756 2.978048 4.314792 3.017305 5.340753 11 C 1.855978 2.977564 3.811676 3.746468 5.015110 12 C 1.836911 3.001820 3.285064 4.273302 4.656982 13 C 4.978233 4.806687 6.026669 3.759437 6.376015 14 C 5.920764 5.523020 6.678473 4.285321 6.830768 15 C 5.147712 4.782898 5.829859 3.802614 6.069637 16 C 6.835119 6.125169 7.100848 4.782212 6.989755 17 C 6.174977 5.464615 6.306233 4.353326 6.245200 18 C 6.947324 6.098730 6.927753 4.812663 6.708821 19 H 6.182883 5.925721 7.133056 4.738101 7.350339 20 H 4.781355 4.624999 5.638103 3.924237 6.028780 21 H 7.669658 6.889210 7.815850 5.510901 7.603208 22 H 6.593023 5.811052 6.484042 4.832035 6.339525 23 H 7.844773 6.844507 7.530973 5.555252 7.134948 24 H 2.378497 3.803074 4.233345 4.939153 5.583098 25 H 2.477868 3.038733 2.916505 4.365577 4.185167 26 C 2.675415 4.038973 4.573060 5.062352 5.878226 27 C 2.688763 3.791377 3.929156 5.075122 5.259191 28 H 5.678079 3.865968 3.383653 3.382361 2.143605 29 H 2.988141 2.149608 1.083441 3.392946 2.138968 30 H 2.854342 2.153821 3.387993 1.080870 3.854625 31 H 3.661536 4.825377 5.243444 5.806272 6.465052 32 H 3.016194 4.657066 5.339887 5.597686 6.685660 33 H 3.069580 3.657817 3.485099 4.971243 4.693448 34 H 2.466831 2.916743 3.535839 3.623422 4.572531 35 H 2.438700 3.594006 4.637147 4.028876 5.760069 36 H 4.967914 3.386588 2.141446 3.856405 1.082639 37 H 4.891398 3.394162 3.861757 2.139582 3.388720 38 H 3.659963 4.813784 4.844348 6.121957 6.148728 39 O 4.590663 5.384210 6.673318 5.015524 7.499495 40 H 5.540335 6.258731 7.531699 5.794383 8.289449 41 O 5.429208 5.996190 7.378493 5.297933 8.060825 42 H 5.442222 6.185622 7.567275 5.625872 8.338118 6 7 8 9 10 6 C 0.000000 7 C 1.388052 0.000000 8 O 4.444653 5.599745 0.000000 9 Si 5.070727 6.356795 1.607325 0.000000 10 H 4.362303 5.361308 0.991906 2.274446 0.000000 11 C 4.965265 5.495634 3.230692 4.836408 2.835887 12 C 5.400299 5.556502 4.453877 5.793885 3.545526 13 C 4.301816 5.637074 2.909335 1.862090 3.434841 14 C 4.523180 5.883399 3.785917 2.858384 4.478459 15 C 4.166603 5.344698 3.698991 2.836756 3.892065 16 C 4.620396 5.860864 5.015634 4.157152 5.601818 17 C 4.270711 5.317898 4.950011 4.142580 5.143419 18 C 4.497557 5.582419 5.501205 4.669424 5.882037 19 H 5.062442 6.435969 3.827671 2.982838 4.676755 20 H 4.472873 5.522454 3.670362 2.947931 3.614992 21 H 5.209009 6.392075 5.814497 5.004257 6.473031 22 H 4.642746 5.476702 5.710987 4.981426 5.752321 23 H 5.010918 5.928339 6.548742 5.752342 6.899882 24 H 6.136440 6.406788 4.550108 5.740386 3.599607 25 H 5.298801 5.225408 5.152632 6.394984 4.226074 26 C 6.265597 6.611407 4.429755 5.981510 3.878470 27 C 6.162027 6.238024 5.148577 6.650802 4.390874 28 H 2.145840 1.082512 6.556132 7.196423 6.378200 29 H 3.862408 3.382434 5.463036 6.732190 4.767618 30 H 2.137388 3.378246 2.319443 3.040120 2.391844 31 H 6.927919 7.212678 5.225787 6.790868 4.800130 32 H 6.892815 7.361187 4.364157 5.795537 3.805379 33 H 5.880835 5.764411 5.619341 7.159042 4.924219 34 H 4.639533 5.039850 3.821725 5.404769 3.560538 35 H 5.282395 6.030647 2.691345 4.242238 2.583367 36 H 3.386271 2.145836 6.831157 7.844194 6.346455 37 H 1.082776 2.149631 4.717660 5.052887 4.828948 38 H 7.197747 7.208567 6.048507 7.504093 5.260061 39 O 6.074901 7.243313 2.627433 1.639700 2.775114 40 H 6.753523 7.949978 3.499266 2.235181 3.725773 41 O 6.215371 7.556052 2.660861 1.635889 3.543899 42 H 6.628107 7.929337 2.771852 2.253752 3.654575 11 12 13 14 15 11 C 0.000000 12 C 2.724927 0.000000 13 C 5.884785 6.651591 0.000000 14 C 6.576642 7.686541 1.397309 0.000000 15 C 6.412211 6.629353 1.398545 2.394437 0.000000 16 C 7.608979 8.555678 2.427309 1.389230 2.769779 17 C 7.466251 7.616446 2.429164 2.772565 1.388471 18 C 8.009803 8.524646 2.807690 2.406174 2.404109 19 H 6.539693 7.995617 2.148224 1.083903 3.380233 20 H 6.234984 6.064731 2.151771 3.382028 1.084951 21 H 8.285695 9.425816 3.404871 2.146043 3.852719 22 H 8.047381 7.855855 3.406421 3.855415 2.145382 23 H 8.930988 9.373009 3.890649 3.388520 3.386606 24 H 3.304483 1.091709 6.762762 7.912492 6.712037 25 H 3.607635 1.089270 7.010114 8.049084 6.790124 26 C 1.532528 2.457799 7.190000 7.993582 7.627250 27 C 2.463967 1.528022 7.643895 8.545959 7.815764 28 H 6.532309 6.599314 6.276316 6.360644 5.918261 29 H 3.850762 2.805770 6.894600 7.633696 6.688008 30 H 3.730274 4.596691 2.819061 3.388278 3.142699 31 H 2.180512 3.430829 8.011017 8.703469 8.540569 32 H 2.162512 2.752514 7.205388 8.101424 7.666615 33 H 2.746303 2.154757 7.963996 8.755212 8.115556 34 H 1.091128 3.323158 6.212024 6.724942 6.753239 35 H 1.088612 3.580475 5.476611 6.100894 6.206782 36 H 5.802412 5.215241 7.428146 7.866234 7.053103 37 H 5.723900 6.361283 3.960537 3.897083 3.872631 38 H 3.438268 2.183668 8.581111 9.539415 8.713016 39 O 5.522605 5.839799 2.845183 4.078684 3.212507 40 H 6.470579 6.759444 3.090537 4.215107 3.388369 41 O 5.618789 7.052063 2.784500 3.126154 4.044272 42 H 5.333476 7.003804 3.632211 3.926168 4.894168 16 17 18 19 20 16 C 0.000000 17 C 2.401605 0.000000 18 C 1.388523 1.388488 0.000000 19 H 2.141009 3.856372 3.384278 0.000000 20 H 3.854664 2.138358 3.381873 4.283300 0.000000 21 H 1.082960 3.383938 2.145714 2.462452 4.937603 22 H 3.384560 1.082863 2.146709 4.939221 2.457949 23 H 2.147427 2.147084 1.082959 4.278143 4.275265 24 H 8.850102 7.791463 8.796924 8.232466 6.025820 25 H 8.777269 7.635000 8.590245 8.471189 6.185115 26 C 9.054077 8.730654 9.389138 7.970053 7.294243 27 C 9.473329 8.817479 9.597333 8.697994 7.361351 28 H 6.112978 5.649612 5.750908 6.936594 6.187503 29 H 8.123840 7.239004 7.940367 8.061723 6.375680 30 H 4.107365 3.906514 4.332002 3.780807 3.373285 31 H 9.767799 9.621729 10.190215 8.581275 8.277746 32 H 9.249412 8.869231 9.596340 8.060711 7.256062 33 H 9.581814 8.998520 9.693907 8.912969 7.747425 34 H 7.645379 7.669678 8.078370 6.656892 6.701220 35 H 7.245766 7.334850 7.798161 5.925767 6.114808 36 H 7.948164 7.141315 7.596482 8.398135 6.977892 37 H 3.763174 3.737905 3.680290 4.464225 4.418214 38 H 10.488352 9.739699 10.580411 9.694601 8.179563 39 O 5.215127 4.568016 5.416952 4.384461 2.821112 40 H 5.267642 4.631306 5.442681 4.532209 3.057360 41 O 4.491862 5.175245 5.358845 2.709243 4.375576 42 H 5.299261 6.053700 6.223924 3.368995 5.162233 21 22 23 24 25 21 H 0.000000 22 H 4.280658 0.000000 23 H 2.473829 2.474972 0.000000 24 H 9.773989 8.004762 9.685731 0.000000 25 H 9.662213 7.738469 9.355256 1.753278 0.000000 26 C 9.771325 9.228235 10.316826 2.855350 3.426170 27 C 10.254868 9.149352 10.455576 2.166857 2.211604 28 H 6.522506 5.725660 5.903728 7.454288 6.205191 29 H 8.863234 7.366432 8.558834 3.806823 2.258927 30 H 4.878647 4.571782 5.211045 5.095096 4.884302 31 H 10.411248 10.162271 11.106635 3.864916 4.304351 32 H 10.010092 9.373520 10.573657 2.717389 3.812641 33 H 10.304624 9.316230 10.486853 3.050290 2.453845 34 H 8.226890 8.263329 8.931091 4.112719 4.003571 35 H 7.883305 8.025608 8.770061 3.943897 4.523312 36 H 8.526032 7.136578 7.931121 6.163460 4.591986 37 H 4.249258 4.205796 4.115165 7.033588 6.312747 38 H 11.293714 10.023985 11.442988 2.441150 2.686567 39 O 6.159271 5.161950 6.461662 5.498736 6.399946 40 H 6.183657 5.197314 6.448089 6.372711 7.285854 41 O 5.079619 6.129417 6.404288 6.992622 7.769762 42 H 5.815936 7.005585 7.266466 6.939669 7.818726 26 27 28 29 30 26 C 0.000000 27 C 1.530390 0.000000 28 H 7.650233 7.253412 0.000000 29 H 4.244566 3.300323 4.272774 0.000000 30 H 5.135544 5.406990 4.272407 4.289777 0.000000 31 H 1.090744 2.185658 8.206567 4.873554 5.898989 32 H 1.093592 2.155768 8.425806 5.038579 5.509432 33 H 2.150470 1.093754 6.715247 2.759191 5.475234 34 H 2.181022 2.882406 6.011046 3.634582 3.782546 35 H 2.201273 3.415489 7.047597 4.823986 3.720021 36 H 6.497356 5.707713 2.469512 2.458160 4.937262 37 H 7.110902 7.135142 2.478771 4.945169 2.456122 38 H 2.186940 1.091004 8.204259 4.082183 6.448203 39 O 6.367765 6.874555 8.114158 7.198892 4.148365 40 H 7.307719 7.817982 8.763811 8.086420 4.903276 41 O 6.754569 7.686478 8.339949 8.057193 4.225908 42 H 6.386767 7.465449 8.756604 8.171846 4.590826 31 32 33 34 35 31 H 0.000000 32 H 1.760346 0.000000 33 H 2.474548 3.050626 0.000000 34 H 2.442336 3.060016 2.735987 0.000000 35 H 2.687219 2.427667 3.804464 1.767922 0.000000 36 H 7.009443 7.354684 5.015777 5.303192 6.631102 37 H 7.756067 7.684704 6.892404 5.405900 5.878361 38 H 2.583603 2.482295 1.763045 3.889519 4.292289 39 O 7.285719 5.967424 7.553378 6.293408 5.036533 40 H 8.214970 6.868313 8.507746 7.230034 5.945698 41 O 7.397148 6.503679 8.199249 6.126648 4.779494 42 H 6.930944 6.089349 8.003036 5.859030 4.384952 36 37 38 39 40 36 H 0.000000 37 H 4.284161 0.000000 38 H 6.489309 8.185646 0.000000 39 O 8.517444 6.165968 7.568085 0.000000 40 H 9.305932 6.734483 8.486616 0.960265 0.000000 41 O 9.141014 6.048340 8.522008 2.698684 2.906385 42 H 9.406563 6.546246 8.264101 3.226496 3.531455 41 42 41 O 0.000000 42 H 0.959478 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3506476 0.1843709 0.1351544 Leave Link 202 at Wed Feb 28 03:50:16 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1964.8827239155 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029817527 Hartrees. Nuclear repulsion after empirical dispersion term = 1964.8797421628 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3670 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.80D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 239 GePol: Fraction of low-weight points (<1% of avg) = 6.51% GePol: Cavity surface area = 408.805 Ang**2 GePol: Cavity volume = 511.079 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157651060 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1964.8639770568 Hartrees. Leave Link 301 at Wed Feb 28 03:50:16 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43539 LenP2D= 93582. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.30D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 03:50:19 2018, MaxMem= 3087007744 cpu: 33.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 03:50:20 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000164 -0.000013 0.000024 Rot= 1.000000 -0.000002 0.000015 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45449645221 Leave Link 401 at Wed Feb 28 03:50:28 2018, MaxMem= 3087007744 cpu: 94.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2115. Iteration 1 A*A^-1 deviation from orthogonality is 9.07D-15 for 3563 2823. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2855. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-13 for 1497 1470. E= -1479.01530426401 DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01530426401 IErMin= 1 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-05 BMatP= 5.52D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.696 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=1.55D-03 OVMax= 1.72D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -1479.01535876413 Delta-E= -0.000054500119 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01535876413 IErMin= 2 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 5.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-01 0.108D+01 Coeff: -0.755D-01 0.108D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=3.01D-04 DE=-5.45D-05 OVMax= 6.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 1.08D+00 E= -1479.01536064093 Delta-E= -0.000001876804 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01536064093 IErMin= 3 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-07 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-01 0.501D+00 0.553D+00 Coeff: -0.540D-01 0.501D+00 0.553D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.21D-04 DE=-1.88D-06 OVMax= 3.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.09D+00 7.74D-01 E= -1479.01536150921 Delta-E= -0.000000868279 Rises=F Damp=F DIIS: error= 8.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01536150921 IErMin= 4 ErrMin= 8.60D-06 ErrMax= 8.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-08 BMatP= 9.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-02-0.482D-01 0.189D+00 0.863D+00 Coeff: -0.363D-02-0.482D-01 0.189D+00 0.863D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=2.94D-05 DE=-8.68D-07 OVMax= 8.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 1.00D+00 1.09D+00 8.72D-01 1.05D+00 E= -1479.01536159395 Delta-E= -0.000000084742 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01536159395 IErMin= 5 ErrMin= 2.50D-06 ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-09 BMatP= 7.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.539D-01 0.520D-01 0.391D+00 0.610D+00 Coeff: 0.174D-02-0.539D-01 0.520D-01 0.391D+00 0.610D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.27D-05 DE=-8.47D-08 OVMax= 2.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.09D+00 8.93D-01 1.06D+00 8.82D-01 E= -1479.01536160297 Delta-E= -0.000000009015 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01536160297 IErMin= 6 ErrMin= 5.79D-07 ErrMax= 5.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-10 BMatP= 9.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-03-0.123D-01-0.245D-02 0.364D-01 0.216D+00 0.762D+00 Coeff: 0.901D-03-0.123D-01-0.245D-02 0.364D-01 0.216D+00 0.762D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=4.16D-06 DE=-9.01D-09 OVMax= 7.50D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.56D-08 CP: 1.00D+00 1.09D+00 8.95D-01 1.08D+00 9.50D-01 CP: 1.00D+00 E= -1479.01536160376 Delta-E= -0.000000000789 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01536160376 IErMin= 7 ErrMin= 2.33D-07 ErrMax= 2.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-11 BMatP= 6.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03 0.130D-02-0.593D-02-0.275D-01 0.133D-01 0.265D+00 Coeff-Com: 0.754D+00 Coeff: 0.107D-03 0.130D-02-0.593D-02-0.275D-01 0.133D-01 0.265D+00 Coeff: 0.754D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=9.64D-07 DE=-7.89D-10 OVMax= 2.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.09D+00 8.95D-01 1.08D+00 9.75D-01 CP: 1.07D+00 8.91D-01 E= -1479.01536160379 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01536160379 IErMin= 8 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 6.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-04 0.209D-02-0.257D-02-0.182D-01-0.200D-01 0.329D-01 Coeff-Com: 0.341D+00 0.665D+00 Coeff: -0.545D-04 0.209D-02-0.257D-02-0.182D-01-0.200D-01 0.329D-01 Coeff: 0.341D+00 0.665D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=7.19D-09 MaxDP=4.30D-07 DE=-3.68D-11 OVMax= 1.04D-06 Error on total polarization charges = 0.00913 SCF Done: E(RM062X) = -1479.01536160 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0034 KE= 1.474001362068D+03 PE=-7.409849119195D+03 EE= 2.491968418467D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.89 (included in total energy above) Leave Link 502 at Wed Feb 28 04:05:12 2018, MaxMem= 3087007744 cpu: 10546.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 04:05:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.63657204D+02 Leave Link 801 at Wed Feb 28 04:05:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 04:05:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 04:05:13 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 04:05:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 04:05:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43539 LenP2D= 93582. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 04:05:35 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 04:05:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 04:09:49 2018, MaxMem= 3087007744 cpu: 3035.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.01276661D+00-3.39786191D-01 1.02300914D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000529158 0.010155677 -0.005676298 2 6 0.002096746 -0.002112848 -0.000241862 3 6 0.001316615 -0.001619139 0.001478352 4 6 0.002403362 -0.001588114 0.000488127 5 6 0.000371238 0.000212924 0.001802825 6 6 0.001135567 -0.000509868 0.000610285 7 6 0.000339957 0.000233829 0.001751958 8 8 -0.010931077 -0.003432153 -0.005988350 9 14 -0.012218588 0.007367948 0.001177081 10 1 -0.001039901 -0.000380733 -0.000583011 11 6 0.003210446 -0.000127933 0.002348187 12 6 0.003947242 -0.002151998 0.001685499 13 6 -0.000488557 0.000432594 0.000783358 14 6 0.000020159 -0.000517456 0.000157228 15 6 0.000539011 0.000015343 0.000136740 16 6 -0.000022898 -0.000284484 -0.000119000 17 6 0.000299671 0.000037325 -0.000123130 18 6 -0.000006424 -0.000014368 -0.000593705 19 1 0.000018459 -0.000029934 -0.000026996 20 1 0.000050252 -0.000027870 -0.000014374 21 1 -0.000008228 0.000002078 0.000005276 22 1 0.000009185 -0.000000857 0.000006997 23 1 -0.000027461 0.000020919 -0.000065321 24 1 0.000691545 -0.000008367 0.000255783 25 1 0.000343200 -0.000450253 0.000311906 26 6 0.001228224 -0.000493896 0.000312212 27 6 0.002477850 -0.002221229 -0.000383714 28 1 -0.000011430 0.000118457 0.000148538 29 1 0.000167295 -0.000104132 0.000247310 30 1 0.000207043 -0.000065664 0.000033336 31 1 0.000009422 -0.000029603 -0.000149013 32 1 -0.000012877 0.000090936 0.000131512 33 1 0.000280706 -0.000306509 -0.000146532 34 1 0.000641537 0.000301965 0.000421877 35 1 0.000283994 -0.000506401 0.000408827 36 1 0.000021974 0.000142445 0.000179173 37 1 0.000052790 0.000020973 -0.000043143 38 1 0.000143868 -0.000141672 -0.000105140 39 8 0.002247446 0.000537746 -0.001124075 40 1 0.000746456 0.000664096 -0.000002682 41 8 -0.000451506 -0.003680695 0.000955254 42 1 0.000446845 0.000450922 -0.000451295 ------------------------------------------------------------------- Cartesian Forces: Max 0.012218588 RMS 0.002221137 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 04:09:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 300 Point Number: 21 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.996107 -0.429142 -1.051791 2 6 1.937276 -0.531511 0.758481 3 6 3.073496 -0.588647 1.556821 4 6 0.676393 -0.495801 1.363122 5 6 2.956054 -0.632794 2.937337 6 6 0.560697 -0.543944 2.742873 7 6 1.701314 -0.614991 3.530675 8 8 -0.737537 -0.403279 -1.505626 9 14 -2.063917 0.503773 -1.467349 10 1 0.156786 0.021799 -1.563690 11 6 1.968205 -2.153158 -1.738556 12 6 3.701020 -0.053342 -1.623007 13 6 -2.596274 0.983107 0.251434 14 6 -3.528508 0.232205 0.972238 15 6 -2.047737 2.111089 0.870055 16 6 -3.893351 0.587799 2.264678 17 6 -2.407184 2.471528 2.161849 18 6 -3.330853 1.707612 2.862682 19 1 -3.982334 -0.637459 0.511183 20 1 -1.326155 2.718098 0.333419 21 1 -4.620154 -0.006562 2.804396 22 1 -1.967532 3.348138 2.621037 23 1 -3.614729 1.986916 3.869759 24 1 3.587918 0.634502 -2.463190 25 1 4.303151 0.456952 -0.872309 26 6 3.134038 -2.171591 -2.733109 27 6 4.281950 -1.385104 -2.096063 28 1 1.614408 -0.651943 4.609061 29 1 4.057519 -0.609315 1.103923 30 1 -0.214548 -0.438903 0.753805 31 1 3.428339 -3.192288 -2.980672 32 1 2.832951 -1.683246 -3.664135 33 1 4.659784 -1.943611 -1.234895 34 1 2.109276 -2.891161 -0.947349 35 1 1.002454 -2.332728 -2.207763 36 1 3.845894 -0.685290 3.551778 37 1 -0.420584 -0.519748 3.199934 38 1 5.113459 -1.243376 -2.788014 39 8 -1.767902 1.871901 -2.321290 40 1 -2.520857 2.449517 -2.468009 41 8 -3.330015 -0.317436 -2.098810 42 1 -3.147314 -1.015989 -2.730666 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 2.33946 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. Point Number 22 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 04:09:49 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.996039 -0.426019 -1.053537 2 6 0 1.939003 -0.533128 0.758277 3 6 0 3.074582 -0.589984 1.558013 4 6 0 0.678351 -0.497122 1.363484 5 6 0 2.956383 -0.632654 2.938789 6 6 0 0.561649 -0.544392 2.743337 7 6 0 1.701616 -0.614775 3.532082 8 8 0 -0.744292 -0.405413 -1.509350 9 14 0 -2.068203 0.506284 -1.466999 10 1 0 0.147998 0.019584 -1.569773 11 6 0 1.970865 -2.153153 -1.736597 12 6 0 3.704268 -0.055092 -1.621608 13 6 0 -2.596754 0.983515 0.252043 14 6 0 -3.528519 0.231800 0.972386 15 6 0 -2.047324 2.111121 0.870183 16 6 0 -3.893368 0.587558 2.264620 17 6 0 -2.406929 2.471557 2.161787 18 6 0 -3.330870 1.707608 2.862220 19 1 0 -3.982159 -0.637729 0.510935 20 1 0 -1.325709 2.717836 0.333281 21 1 0 -4.620216 -0.006561 2.804514 22 1 0 -1.967423 3.348118 2.621173 23 1 0 -3.615033 1.987146 3.869144 24 1 0 3.594820 0.634586 -2.460767 25 1 0 4.306431 0.452525 -0.869095 26 6 0 3.135034 -2.171996 -2.732841 27 6 0 4.283987 -1.386955 -2.096349 28 1 0 1.614315 -0.650692 4.610479 29 1 0 4.059176 -0.610346 1.106314 30 1 0 -0.212548 -0.439630 0.753985 31 1 0 3.428308 -3.192628 -2.982013 32 1 0 2.832885 -1.682394 -3.662904 33 1 0 4.662552 -1.946655 -1.236295 34 1 0 2.115643 -2.887970 -0.943054 35 1 0 1.004940 -2.337486 -2.203612 36 1 0 3.846144 -0.683944 3.553473 37 1 0 -0.420049 -0.519602 3.199483 38 1 0 5.114853 -1.244736 -2.788990 39 8 0 -1.766502 1.872240 -2.321977 40 1 0 -2.514272 2.456628 -2.467944 41 8 0 -3.330524 -0.319648 -2.098204 42 1 0 -3.142659 -1.012035 -2.735386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.815874 0.000000 3 C 2.830253 1.390089 0.000000 4 C 2.753788 1.398862 2.405906 0.000000 5 C 4.111402 2.408236 1.386483 2.772974 0.000000 6 C 4.060510 2.416132 2.778831 1.385585 2.404318 7 C 4.598937 2.785142 2.404704 2.400777 1.388077 8 O 2.778057 3.515468 4.901691 3.207102 5.790732 9 Si 4.190250 4.699993 6.066361 4.069646 6.778983 10 H 1.969852 2.988814 4.326605 3.025270 5.351596 11 C 1.857471 2.974877 3.810005 3.744801 5.014220 12 C 1.838025 3.001421 3.285209 4.273445 4.657266 13 C 4.978460 4.809321 6.028723 3.762167 6.377142 14 C 5.920965 5.524921 6.679763 4.287428 6.831396 15 C 5.146510 4.784912 5.831209 3.804679 6.069969 16 C 6.835395 6.127117 7.101988 4.784265 6.990173 17 C 6.174171 5.466727 6.307499 4.355375 6.245396 18 C 6.947048 6.100740 6.928903 4.814654 6.709116 19 H 6.183142 5.927250 7.134161 4.739934 7.351046 20 H 4.779236 4.626850 5.639521 3.926007 6.029160 21 H 7.670419 6.891133 7.816909 5.512897 7.603609 22 H 6.592164 5.813313 6.485427 4.834022 6.339660 23 H 7.844762 6.846648 7.532189 5.557253 7.135294 24 H 2.379344 3.803621 4.233298 4.940794 5.582894 25 H 2.478663 3.037197 2.914641 4.364539 4.183327 26 C 2.676903 4.037857 4.573603 5.061658 5.879531 27 C 2.691758 3.791683 3.930926 5.075712 5.261570 28 H 5.681309 3.867648 3.384319 3.382689 2.143832 29 H 2.992569 2.149936 1.083454 3.392482 2.138835 30 H 2.853975 2.153586 3.387372 1.080970 3.853927 31 H 3.663951 4.825012 5.245065 5.806149 6.467772 32 H 3.014562 4.654748 5.339451 5.595664 6.685772 33 H 3.075065 3.659794 3.488605 4.973314 4.697759 34 H 2.467329 2.910499 3.529254 3.619679 4.567493 35 H 2.441036 3.591792 4.635407 4.027130 5.758374 36 H 4.971314 3.387189 2.141495 3.855628 1.082655 37 H 4.892282 3.394819 3.861583 2.139598 3.388368 38 H 3.661843 4.814095 4.846425 6.122460 6.151511 39 O 4.587771 5.385585 6.674800 5.017350 7.500386 40 H 5.536524 6.259298 7.531631 5.796320 8.288818 41 O 5.429080 5.997747 7.380134 5.299609 8.061914 42 H 5.438589 6.185332 7.567396 5.627255 8.338975 6 7 8 9 10 6 C 0.000000 7 C 1.388020 0.000000 8 O 4.450859 5.607347 0.000000 9 Si 5.074147 6.360749 1.608019 0.000000 10 H 4.369450 5.370761 0.990180 2.271340 0.000000 11 C 4.964253 5.495279 3.237022 4.843486 2.841032 12 C 5.400760 5.557372 4.463744 5.801764 3.557431 13 C 4.303086 5.638189 2.909165 1.860704 3.432468 14 C 4.524181 5.884135 3.783778 2.856303 4.474862 15 C 4.167397 5.345163 3.700407 2.835200 3.891960 16 C 4.621435 5.861392 5.014531 4.154854 5.599804 17 C 4.271604 5.318204 4.951623 4.140667 5.144353 18 C 4.498593 5.582839 5.501443 4.666867 5.881710 19 H 5.063450 6.436860 3.823520 2.980640 4.671146 20 H 4.473547 5.522982 3.672604 2.946739 3.615797 21 H 5.210060 6.392561 5.813028 5.002160 6.470776 22 H 4.643572 5.476871 5.713691 4.979892 5.754839 23 H 5.012065 5.928774 6.549328 5.749788 6.900255 24 H 6.137818 6.407759 4.562311 5.750988 3.612849 25 H 5.297821 5.224419 5.162924 6.402838 4.239216 26 C 6.265775 6.612783 4.434740 5.987421 3.883058 27 C 6.163462 6.240524 5.156702 6.658134 4.400231 28 H 2.146072 1.082520 6.563192 7.199671 6.387086 29 H 3.862239 3.382671 5.473299 6.738960 4.780750 30 H 2.137259 3.378243 2.325211 3.044828 2.395980 31 H 6.928962 7.215278 5.229521 6.796237 4.803453 32 H 6.891551 7.361209 4.366310 5.799394 3.806119 33 H 5.883980 5.768750 5.628849 7.167509 4.935433 34 H 4.636456 5.036435 3.829230 5.412951 3.566269 35 H 5.280529 6.029202 2.697168 4.251333 2.586867 36 H 3.385809 2.145749 6.839727 7.848648 6.357585 37 H 1.082781 2.149684 4.721365 5.054197 4.833136 38 H 7.199222 7.211310 6.055702 7.510660 5.268268 39 O 6.076002 7.244522 2.625449 1.639466 2.768294 40 H 6.754618 7.950318 3.499002 2.237121 3.719351 41 O 6.216111 7.557093 2.653808 1.635248 3.534746 42 H 6.630007 7.931329 2.761036 2.251345 3.640236 11 12 13 14 15 11 C 0.000000 12 C 2.723925 0.000000 13 C 5.886978 6.655234 0.000000 14 C 6.577979 7.689234 1.397196 0.000000 15 C 6.412892 6.631916 1.398380 2.395043 0.000000 16 C 7.609893 8.558028 2.426614 1.389081 2.770123 17 C 7.466621 7.618711 2.428462 2.772932 1.388334 18 C 8.010180 8.526721 2.806468 2.405940 2.403857 19 H 6.541132 7.998022 2.148210 1.083885 3.380654 20 H 6.235249 6.067239 2.151749 3.382485 1.084940 21 H 8.286851 9.428146 3.404374 2.145999 3.853050 22 H 8.047624 7.858186 3.405904 3.855770 2.145347 23 H 8.931331 9.375033 3.889420 3.388205 3.386274 24 H 3.306530 1.091706 6.768801 7.917748 6.716336 25 H 3.605133 1.089289 7.013762 8.051473 6.793102 26 C 1.532367 2.457672 7.191674 7.994366 7.627825 27 C 2.463131 1.528173 7.647134 8.548260 7.818078 28 H 6.532219 6.600117 6.276918 6.361073 5.918195 29 H 3.850122 2.806390 6.897215 7.635461 6.689656 30 H 3.729135 4.597037 2.821652 3.390307 3.144238 31 H 2.180759 3.430888 8.012531 8.704103 8.541177 32 H 2.162255 2.752147 7.205196 8.100463 7.665251 33 H 2.745564 2.155176 7.968598 8.758857 8.119435 34 H 1.091159 3.318036 6.214767 6.727439 6.753446 35 H 1.088620 3.582516 5.480099 6.102494 6.209238 36 H 5.801732 5.215079 7.429050 7.866781 7.053042 37 H 5.722748 6.361499 3.960405 3.897070 3.872256 38 H 3.437647 2.183526 8.583814 9.541278 8.714821 39 O 5.523981 5.842469 2.846880 4.080267 3.213379 40 H 6.473129 6.759827 3.094381 4.220714 3.388290 41 O 5.621141 7.055879 2.785733 3.125991 4.045560 42 H 5.333654 7.002618 3.633863 3.929833 4.894281 16 17 18 19 20 16 C 0.000000 17 C 2.401984 0.000000 18 C 1.388540 1.388485 0.000000 19 H 2.141173 3.856724 3.384276 0.000000 20 H 3.855001 2.138487 3.381829 4.283469 0.000000 21 H 1.082946 3.384200 2.145721 2.462924 4.937926 22 H 3.384832 1.082848 2.146710 4.939559 2.458353 23 H 2.147281 2.146913 1.082953 4.278121 4.275189 24 H 8.854629 7.795092 8.800611 8.237743 6.029780 25 H 8.779244 7.637535 8.592224 8.473126 6.188566 26 C 9.054733 8.731170 9.389566 7.970602 7.294504 27 C 9.475541 8.819761 9.599467 8.699910 7.363498 28 H 6.113174 5.649330 5.750899 6.937360 6.187499 29 H 8.125246 7.240350 7.941593 8.063393 6.377411 30 H 4.109206 3.907969 4.333499 3.782630 3.374272 31 H 9.768516 9.622456 10.190871 8.581563 8.278009 32 H 9.248281 8.867806 9.594854 8.059595 7.254338 33 H 9.585531 9.002506 9.697745 8.916117 7.751149 34 H 7.647004 7.669304 8.078610 6.660395 6.700522 35 H 7.246682 7.336515 7.799018 5.926980 6.117518 36 H 7.948453 7.141071 7.596504 8.398899 6.977808 37 H 3.763472 3.737852 3.680637 4.464401 4.417730 38 H 10.490202 9.741572 10.582190 9.696061 8.181161 39 O 5.216401 4.568749 5.417587 4.385712 2.821298 40 H 5.271858 4.631000 5.444127 4.539103 3.054141 41 O 4.491553 5.176039 5.358691 2.708027 4.376952 42 H 5.303048 6.054669 6.226160 3.373939 5.160423 21 22 23 24 25 21 H 0.000000 22 H 4.280748 0.000000 23 H 2.473600 2.474732 0.000000 24 H 9.778603 8.007991 9.689127 0.000000 25 H 9.663912 7.741296 9.357113 1.752985 0.000000 26 C 9.772171 9.228878 10.317368 2.856979 3.425468 27 C 10.257133 9.151833 10.457828 2.166651 2.211411 28 H 6.522713 5.725091 5.903715 7.454989 6.204056 29 H 8.864552 7.367777 8.560005 3.806514 2.256784 30 H 4.880549 4.573074 5.212520 5.097511 4.883800 31 H 10.412188 10.163216 11.107523 3.866133 4.303796 32 H 10.009227 9.372226 10.572271 2.719204 3.812425 33 H 10.308341 9.320474 10.490887 3.049948 2.453104 34 H 8.229129 8.262198 8.931105 4.110938 3.995488 35 H 7.883965 8.027426 8.770687 3.950546 4.523819 36 H 8.526373 7.136123 7.931174 6.162205 4.589394 37 H 4.249778 4.205718 4.115842 7.034896 6.311733 38 H 11.295660 10.026106 11.444943 2.439278 2.687049 39 O 6.160722 5.162685 6.462217 5.504073 6.403668 40 H 6.188790 5.195470 6.449091 6.375021 7.286614 41 O 5.079171 6.130503 6.404021 7.000171 7.773676 42 H 5.821052 7.006057 7.268978 6.941210 7.817731 26 27 28 29 30 26 C 0.000000 27 C 1.530197 0.000000 28 H 7.651882 7.256085 0.000000 29 H 4.246399 3.303136 4.272955 0.000000 30 H 5.134720 5.407462 4.272531 4.289628 0.000000 31 H 1.090773 2.185645 8.209625 4.876535 5.898518 32 H 1.093627 2.155707 8.426042 5.039694 5.507089 33 H 2.150288 1.093740 6.719824 2.763621 5.477129 34 H 2.180623 2.878342 6.008200 3.628333 3.780844 35 H 2.201085 3.415723 7.046165 4.823586 3.719074 36 H 6.499056 5.710203 2.469701 2.457517 4.936578 37 H 7.110661 7.136252 2.479260 4.945003 2.455589 38 H 2.186927 1.091017 8.207240 4.085376 6.448416 39 O 6.367865 6.876167 8.115051 7.201037 4.149826 40 H 7.308145 7.818410 8.763831 8.086524 4.905820 41 O 6.755545 7.688948 8.340710 8.059845 4.227428 42 H 6.383961 7.463512 8.759059 8.172298 4.592266 31 32 33 34 35 31 H 0.000000 32 H 1.760383 0.000000 33 H 2.474538 3.050564 0.000000 34 H 2.444026 3.060299 2.731082 0.000000 35 H 2.685124 2.429004 3.803495 1.767965 0.000000 36 H 7.012893 7.355249 5.020244 5.298218 6.629530 37 H 7.756663 7.682839 6.895320 5.403657 5.876115 38 H 2.583791 2.482468 1.762988 3.886253 4.292803 39 O 7.285230 5.965556 7.556149 6.295401 5.041497 40 H 8.215389 6.866696 8.509563 7.233680 5.953004 41 O 7.397090 6.503304 8.202396 6.131181 4.783202 42 H 6.927728 6.084143 8.002631 5.863559 4.386591 36 37 38 39 40 36 H 0.000000 37 H 4.284007 0.000000 38 H 6.492377 8.186744 0.000000 39 O 8.518027 6.166065 7.568797 0.000000 40 H 9.304598 6.735239 8.485677 0.960196 0.000000 41 O 9.142140 6.047837 8.523929 2.701965 2.917308 42 H 9.407484 6.548112 8.260965 3.222384 3.535253 41 42 41 O 0.000000 42 H 0.959528 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3504275 0.1842593 0.1350774 Leave Link 202 at Wed Feb 28 04:09:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1964.4019483954 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029806167 Hartrees. Nuclear repulsion after empirical dispersion term = 1964.3989677787 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3666 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 237 GePol: Fraction of low-weight points (<1% of avg) = 6.46% GePol: Cavity surface area = 408.971 Ang**2 GePol: Cavity volume = 511.246 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157683627 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1964.3831994160 Hartrees. Leave Link 301 at Wed Feb 28 04:09:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43538 LenP2D= 93566. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.30D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 04:09:53 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 04:09:53 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000167 -0.000017 0.000037 Rot= 1.000000 -0.000001 0.000015 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45506011536 Leave Link 401 at Wed Feb 28 04:10:01 2018, MaxMem= 3087007744 cpu: 93.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3527. Iteration 1 A*A^-1 deviation from orthogonality is 7.45D-15 for 2247 86. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 9.42D-14 for 1551 1470. E= -1479.01595266312 DIIS: error= 2.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01595266312 IErMin= 1 ErrMin= 2.25D-04 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 5.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.697 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=1.60D-03 OVMax= 1.78D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -1479.01600872520 Delta-E= -0.000056062079 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01600872520 IErMin= 2 ErrMin= 3.45D-05 ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 5.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-01 0.108D+01 Coeff: -0.775D-01 0.108D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=2.97D-04 DE=-5.61D-05 OVMax= 6.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.60D-06 CP: 1.00D+00 1.09D+00 E= -1479.01601069964 Delta-E= -0.000001974439 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01601069964 IErMin= 3 ErrMin= 2.40D-05 ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-07 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-01 0.506D+00 0.551D+00 Coeff: -0.561D-01 0.506D+00 0.551D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=9.51D-05 DE=-1.97D-06 OVMax= 3.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.09D+00 7.97D-01 E= -1479.01601155425 Delta-E= -0.000000854604 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01601155425 IErMin= 4 ErrMin= 7.76D-06 ErrMax= 7.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 9.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02-0.478D-01 0.181D+00 0.871D+00 Coeff: -0.382D-02-0.478D-01 0.181D+00 0.871D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=2.86D-05 DE=-8.55D-07 OVMax= 8.85D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.09D+00 8.98D-01 1.04D+00 E= -1479.01601163418 Delta-E= -0.000000079933 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01601163418 IErMin= 5 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-09 BMatP= 7.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.502D-01 0.465D-01 0.374D+00 0.628D+00 Coeff: 0.160D-02-0.502D-01 0.465D-01 0.374D+00 0.628D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=1.15D-05 DE=-7.99D-08 OVMax= 2.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.09D+00 9.17D-01 1.06D+00 8.80D-01 E= -1479.01601164181 Delta-E= -0.000000007631 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01601164181 IErMin= 6 ErrMin= 6.88D-07 ErrMax= 6.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-10 BMatP= 7.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-03-0.123D-01-0.361D-02 0.340D-01 0.250D+00 0.731D+00 Coeff: 0.962D-03-0.123D-01-0.361D-02 0.340D-01 0.250D+00 0.731D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.00D-08 MaxDP=4.33D-06 DE=-7.63D-09 OVMax= 7.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.69D-08 CP: 1.00D+00 1.09D+00 9.19D-01 1.08D+00 9.51D-01 CP: 9.78D-01 E= -1479.01601164267 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01601164267 IErMin= 7 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 7.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03 0.827D-03-0.547D-02-0.253D-01 0.241D-01 0.242D+00 Coeff-Com: 0.764D+00 Coeff: 0.132D-03 0.827D-03-0.547D-02-0.253D-01 0.241D-01 0.242D+00 Coeff: 0.764D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=9.98D-07 DE=-8.59D-10 OVMax= 3.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.09D+00 9.19D-01 1.08D+00 9.76D-01 CP: 1.04D+00 9.12D-01 E= -1479.01601164274 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01601164274 IErMin= 8 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 5.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-04 0.205D-02-0.233D-02-0.179D-01-0.218D-01 0.211D-01 Coeff-Com: 0.363D+00 0.656D+00 Coeff: -0.605D-04 0.205D-02-0.233D-02-0.179D-01-0.218D-01 0.211D-01 Coeff: 0.363D+00 0.656D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.58D-09 MaxDP=4.75D-07 DE=-6.82D-11 OVMax= 8.16D-07 Error on total polarization charges = 0.00913 SCF Done: E(RM062X) = -1479.01601164 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0034 KE= 1.473997416138D+03 PE=-7.408882183723D+03 EE= 2.491485556527D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.89 (included in total energy above) Leave Link 502 at Wed Feb 28 04:24:43 2018, MaxMem= 3087007744 cpu: 10517.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 04:24:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.63465788D+02 Leave Link 801 at Wed Feb 28 04:24:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 04:24:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 04:24:44 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 04:24:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 04:24:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43538 LenP2D= 93566. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 04:25:06 2018, MaxMem= 3087007744 cpu: 263.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 04:25:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 04:29:20 2018, MaxMem= 3087007744 cpu: 3049.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.95202689D-01-3.13774330D-01 1.03758993D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000060391 0.009167725 -0.005127131 2 6 0.001994635 -0.001726412 -0.000229183 3 6 0.001268707 -0.001546874 0.001355973 4 6 0.002246310 -0.001535419 0.000374209 5 6 0.000408358 0.000115177 0.001645934 6 6 0.001119789 -0.000553393 0.000492918 7 6 0.000371900 0.000269034 0.001584509 8 8 -0.010569068 -0.003407952 -0.005733874 9 14 -0.011388790 0.006541083 0.000742326 10 1 -0.000619749 -0.000209083 -0.000538860 11 6 0.003074667 0.000121659 0.002296878 12 6 0.003773106 -0.001985423 0.001635593 13 6 -0.000624595 0.000533719 0.000652482 14 6 -0.000034298 -0.000434187 0.000180583 15 6 0.000452096 0.000064139 0.000161626 16 6 -0.000012310 -0.000279287 -0.000031592 17 6 0.000309792 0.000032403 -0.000027972 18 6 -0.000028177 0.000006052 -0.000504644 19 1 0.000015287 -0.000024908 -0.000020417 20 1 0.000042086 -0.000022996 -0.000010140 21 1 -0.000003047 -0.000001979 0.000015085 22 1 0.000014207 -0.000004077 0.000017812 23 1 -0.000030893 0.000023243 -0.000057122 24 1 0.000670685 0.000007357 0.000247501 25 1 0.000308297 -0.000431652 0.000312051 26 6 0.001149348 -0.000454377 0.000327809 27 6 0.002366871 -0.002147820 -0.000284499 28 1 -0.000008139 0.000126606 0.000131686 29 1 0.000156393 -0.000104237 0.000225590 30 1 0.000188355 -0.000077807 0.000022273 31 1 -0.000009428 -0.000036220 -0.000118835 32 1 0.000000154 0.000079417 0.000116691 33 1 0.000262939 -0.000290324 -0.000129844 34 1 0.000614911 0.000320217 0.000400251 35 1 0.000255802 -0.000452275 0.000412759 36 1 0.000025873 0.000121634 0.000159960 37 1 0.000054225 0.000007160 -0.000045140 38 1 0.000136065 -0.000136149 -0.000089554 39 8 0.002061216 0.000619739 -0.001064875 40 1 0.000695077 0.000644914 0.000046593 41 8 -0.001064745 -0.003377248 0.000864808 42 1 0.000416476 0.000438816 -0.000410218 ------------------------------------------------------------------- Cartesian Forces: Max 0.011388790 RMS 0.002071253 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 04:29:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 300 Point Number: 22 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.996039 -0.426019 -1.053537 2 6 1.939003 -0.533128 0.758277 3 6 3.074582 -0.589984 1.558013 4 6 0.678351 -0.497122 1.363484 5 6 2.956383 -0.632654 2.938789 6 6 0.561649 -0.544392 2.743337 7 6 1.701616 -0.614775 3.532082 8 8 -0.744292 -0.405413 -1.509350 9 14 -2.068203 0.506284 -1.466999 10 1 0.147998 0.019584 -1.569773 11 6 1.970865 -2.153153 -1.736597 12 6 3.704268 -0.055092 -1.621608 13 6 -2.596754 0.983515 0.252043 14 6 -3.528519 0.231800 0.972386 15 6 -2.047324 2.111121 0.870183 16 6 -3.893368 0.587558 2.264620 17 6 -2.406929 2.471557 2.161787 18 6 -3.330870 1.707608 2.862220 19 1 -3.982159 -0.637729 0.510935 20 1 -1.325709 2.717836 0.333281 21 1 -4.620216 -0.006561 2.804514 22 1 -1.967423 3.348118 2.621173 23 1 -3.615033 1.987146 3.869144 24 1 3.594820 0.634586 -2.460767 25 1 4.306431 0.452525 -0.869095 26 6 3.135034 -2.171996 -2.732841 27 6 4.283987 -1.386955 -2.096349 28 1 1.614315 -0.650692 4.610479 29 1 4.059176 -0.610346 1.106314 30 1 -0.212548 -0.439630 0.753985 31 1 3.428308 -3.192628 -2.982013 32 1 2.832885 -1.682394 -3.662904 33 1 4.662552 -1.946655 -1.236295 34 1 2.115643 -2.887970 -0.943054 35 1 1.004940 -2.337486 -2.203612 36 1 3.846144 -0.683944 3.553473 37 1 -0.420049 -0.519602 3.199483 38 1 5.114853 -1.244736 -2.788990 39 8 -1.766502 1.872240 -2.321977 40 1 -2.514272 2.456628 -2.467944 41 8 -3.330524 -0.319648 -2.098204 42 1 -3.142659 -1.012035 -2.735386 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 2.45096 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. Point Number 23 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 04:29:21 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.996106 -0.422978 -1.055230 2 6 0 1.940762 -0.534528 0.758075 3 6 0 3.075706 -0.591345 1.559180 4 6 0 0.680311 -0.498481 1.363773 5 6 0 2.956769 -0.632594 2.940205 6 6 0 0.562653 -0.544912 2.743732 7 6 0 1.701967 -0.614520 3.533436 8 8 0 -0.751168 -0.407666 -1.513156 9 14 0 -2.072468 0.508668 -1.466794 10 1 0 0.140422 0.017203 -1.575337 11 6 0 1.973586 -2.152946 -1.734557 12 6 0 3.707594 -0.056813 -1.620156 13 6 0 -2.597371 0.984039 0.252574 14 6 0 -3.528572 0.231449 0.972556 15 6 0 -2.046956 2.111198 0.870337 16 6 0 -3.893373 0.587311 2.264625 17 6 0 -2.406646 2.471582 2.161801 18 6 0 -3.330902 1.707622 2.861807 19 1 0 -3.982012 -0.637964 0.510733 20 1 0 -1.325303 2.717621 0.333181 21 1 0 -4.620218 -0.006602 2.804727 22 1 0 -1.967243 3.348056 2.621422 23 1 0 -3.615376 1.987404 3.868572 24 1 0 3.601927 0.634787 -2.458232 25 1 0 4.309617 0.448046 -0.865668 26 6 0 3.136043 -2.172388 -2.732535 27 6 0 4.286072 -1.388856 -2.096561 28 1 0 1.614248 -0.649299 4.611836 29 1 0 4.060841 -0.611455 1.108631 30 1 0 -0.210583 -0.440525 0.754113 31 1 0 3.428122 -3.193041 -2.983132 32 1 0 2.832952 -1.681612 -3.661714 33 1 0 4.665309 -1.949720 -1.237588 34 1 0 2.122119 -2.884519 -0.938692 35 1 0 1.007399 -2.342003 -2.199190 36 1 0 3.846459 -0.682756 3.555103 37 1 0 -0.419457 -0.519602 3.198979 38 1 0 5.116300 -1.246140 -2.789868 39 8 0 -1.765129 1.872657 -2.322670 40 1 0 -2.507707 2.463895 -2.467307 41 8 0 -3.331441 -0.321786 -2.097618 42 1 0 -3.138155 -1.007987 -2.739985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817576 0.000000 3 C 2.833554 1.390358 0.000000 4 C 2.754740 1.398894 2.405145 0.000000 5 C 4.114647 2.409062 1.386751 2.772252 0.000000 6 C 4.062237 2.417049 2.778624 1.385744 2.403764 7 C 4.602071 2.786763 2.405281 2.400975 1.388084 8 O 2.785219 3.524354 4.911003 3.214670 5.799295 9 Si 4.194120 4.705775 6.072087 4.074832 6.783609 10 H 1.976824 2.998406 4.337213 3.032455 5.361359 11 C 1.858704 2.972132 3.808146 3.742922 5.013135 12 C 1.839133 3.000981 3.285298 4.273563 4.657484 13 C 4.978963 4.812092 6.030991 3.765080 6.378506 14 C 5.921339 5.526874 6.681138 4.289586 6.832120 15 C 5.145504 4.786895 5.832659 3.806822 6.070422 16 C 6.835794 6.129057 7.103164 4.786342 6.990638 17 C 6.173491 5.468738 6.308791 4.357457 6.245642 18 C 6.946916 6.102734 6.930130 4.816724 6.709513 19 H 6.183555 5.928839 7.135320 4.741771 7.351806 20 H 4.777322 4.628627 5.641029 3.927840 6.029649 21 H 7.671270 6.893037 7.817964 5.514881 7.604010 22 H 6.591404 5.815413 6.486799 4.836018 6.339802 23 H 7.844903 6.848796 7.533512 5.559368 7.135779 24 H 2.380325 3.804129 4.233192 4.942455 5.582617 25 H 2.479304 3.035369 2.912518 4.363276 4.181226 26 C 2.678291 4.036786 4.574075 5.060862 5.880739 27 C 2.694668 3.792005 3.932614 5.076238 5.263838 28 H 5.684424 3.869272 3.384956 3.383031 2.144060 29 H 2.996824 2.150243 1.083462 3.392026 2.138711 30 H 2.853683 2.153401 3.386823 1.081081 3.853311 31 H 3.666159 4.824578 5.246486 5.805747 6.470238 32 H 3.013009 4.652562 5.339040 5.593673 6.685888 33 H 3.080396 3.661775 3.491982 4.975277 4.701903 34 H 2.467518 2.904197 3.522405 3.615706 4.562198 35 H 2.443121 3.589366 4.633362 4.024955 5.756345 36 H 4.974582 3.387775 2.141523 3.854915 1.082665 37 H 4.893115 3.395419 3.861379 2.139607 3.388013 38 H 3.663629 4.814388 4.848402 6.122885 6.154165 39 O 4.585109 5.386943 6.676357 5.019197 7.501363 40 H 5.532841 6.259593 7.531374 5.797958 8.287939 41 O 5.429509 5.999697 7.382166 5.301567 8.063365 42 H 5.435188 6.185142 7.567594 5.628598 8.339879 6 7 8 9 10 6 C 0.000000 7 C 1.387990 0.000000 8 O 4.457136 5.615047 0.000000 9 Si 5.077639 6.364763 1.608618 0.000000 10 H 4.375912 5.379317 0.989603 2.269406 0.000000 11 C 4.963021 5.494750 3.243348 4.850406 2.845239 12 C 5.401149 5.558154 4.473825 5.809682 3.568221 13 C 4.304568 5.639482 2.909142 1.859496 3.430968 14 C 4.525254 5.884922 3.781694 2.854386 4.472044 15 C 4.168283 5.345658 3.701997 2.833890 3.892398 16 C 4.622514 5.861920 5.013488 4.152755 5.598378 17 C 4.272541 5.318469 4.953381 4.139010 5.145652 18 C 4.499735 5.583296 5.501797 4.664540 5.881824 19 H 5.064476 6.437772 3.819361 2.978546 4.666412 20 H 4.474288 5.523510 3.675052 2.945783 3.617050 21 H 5.211108 6.393013 5.811585 5.000242 6.469098 22 H 4.644408 5.476941 5.716557 4.978625 5.757571 23 H 5.013363 5.929289 6.550042 5.747465 6.901004 24 H 6.139162 6.408642 4.574857 5.761737 3.625318 25 H 5.296553 5.223121 5.173299 6.410619 4.251051 26 C 6.265821 6.614069 4.439768 5.993225 3.886793 27 C 6.164781 6.242920 5.164967 6.665451 4.408525 28 H 2.146290 1.082521 6.570321 7.202951 6.395116 29 H 3.862034 3.382894 5.483679 6.745737 4.792555 30 H 2.137141 3.378277 2.331056 3.049592 2.399804 31 H 6.929680 7.217619 5.233126 6.801354 4.805884 32 H 6.890289 7.361249 4.368655 5.803287 3.806396 33 H 5.886951 5.772939 5.638448 7.175921 4.945449 34 H 4.633135 5.032827 3.836742 5.420994 3.571055 35 H 5.278239 6.027405 2.702751 4.260083 2.589729 36 H 3.385366 2.145686 6.848438 7.853193 6.367579 37 H 1.082788 2.149723 4.725123 5.055614 4.836913 38 H 7.200566 7.213929 6.063020 7.517198 5.275460 39 O 6.077140 7.245742 2.623604 1.639343 2.762669 40 H 6.755365 7.950278 3.498813 2.239056 3.714095 41 O 6.217107 7.558416 2.647032 1.634811 3.527255 42 H 6.631860 7.933310 2.750128 2.248766 3.627188 11 12 13 14 15 11 C 0.000000 12 C 2.722802 0.000000 13 C 5.889228 6.659059 0.000000 14 C 6.579327 7.692032 1.397105 0.000000 15 C 6.413514 6.634582 1.398240 2.395640 0.000000 16 C 7.610760 8.560439 2.425977 1.388942 2.770474 17 C 7.466880 7.621017 2.427820 2.773305 1.388212 18 C 8.010501 8.528871 2.805305 2.405708 2.403610 19 H 6.542602 8.000529 2.148201 1.083867 3.381072 20 H 6.235434 6.069849 2.151735 3.382935 1.084928 21 H 8.287952 9.430513 3.403934 2.145975 3.853390 22 H 8.047715 7.860527 3.405449 3.856132 2.145337 23 H 8.931632 9.377145 3.888254 3.387894 3.385953 24 H 3.308573 1.091718 6.775083 7.923194 6.720792 25 H 3.602384 1.089295 7.017423 8.053768 6.796014 26 C 1.532202 2.457584 7.193465 7.995200 7.628452 27 C 2.462209 1.528378 7.650546 8.550645 7.820493 28 H 6.531982 6.600823 6.277634 6.361499 5.918072 29 H 3.849227 2.806900 6.900016 7.637290 6.691398 30 H 3.727795 4.597445 2.824479 3.392391 3.145960 31 H 2.180920 3.430997 8.014010 8.704607 8.541701 32 H 2.162082 2.751896 7.205258 8.099706 7.664097 33 H 2.744750 2.155614 7.973333 8.762530 8.123356 34 H 1.091175 3.312710 6.217591 6.729966 6.753589 35 H 1.088643 3.584471 5.483435 6.103905 6.211448 36 H 5.800829 5.214824 7.430198 7.867426 7.053119 37 H 5.721385 6.361665 3.960499 3.897132 3.872007 38 H 3.436951 2.183387 8.586668 9.543213 8.716711 39 O 5.525336 5.845261 2.848535 4.081888 3.214284 40 H 6.475657 6.760296 3.097703 4.225948 3.387706 41 O 5.623902 7.060184 2.787013 3.125844 4.046983 42 H 5.334015 7.001645 3.635385 3.933394 4.894329 16 17 18 19 20 16 C 0.000000 17 C 2.402375 0.000000 18 C 1.388558 1.388486 0.000000 19 H 2.141331 3.857082 3.384268 0.000000 20 H 3.855344 2.138618 3.381786 4.283641 0.000000 21 H 1.082934 3.384472 2.145730 2.463399 4.938258 22 H 3.385113 1.082836 2.146713 4.939905 2.458777 23 H 2.147135 2.146747 1.082950 4.278091 4.275119 24 H 8.859298 7.798812 8.804425 8.243226 6.033886 25 H 8.781069 7.639925 8.594075 8.474963 6.191973 26 C 9.055398 8.731688 9.390022 7.971195 7.294821 27 C 9.477790 8.822080 9.601660 8.701898 7.365754 28 H 6.113304 5.648907 5.750842 6.938105 6.187407 29 H 8.126677 7.241731 7.942896 8.065089 6.379234 30 H 4.111087 3.909558 4.335124 3.784428 3.375452 31 H 9.769048 9.623035 10.191379 8.581701 8.278219 32 H 9.247321 8.866550 9.593555 8.058674 7.252828 33 H 9.589216 9.006459 9.701576 8.919276 7.754923 34 H 7.648594 7.668806 8.078798 6.663952 6.699728 35 H 7.247350 7.337884 7.799615 5.928039 6.119984 36 H 7.948798 7.140900 7.596648 8.399711 6.977856 37 H 3.763823 3.737893 3.681131 4.464581 4.417349 38 H 10.492075 9.743469 10.584014 9.697583 8.182853 39 O 5.217740 4.569544 5.418273 4.387022 2.821516 40 H 5.275682 4.630217 5.445094 4.545748 3.050441 41 O 4.491258 5.176949 5.358581 2.706789 4.378512 42 H 5.306737 6.055577 6.228302 3.378783 5.158579 21 22 23 24 25 21 H 0.000000 22 H 4.280842 0.000000 23 H 2.473365 2.474490 0.000000 24 H 9.783343 8.011265 9.692651 0.000000 25 H 9.665426 7.743954 9.358855 1.752700 0.000000 26 C 9.772998 9.229501 10.317952 2.858762 3.424783 27 C 10.259399 9.154324 10.460154 2.166563 2.211303 28 H 6.522827 5.724305 5.903694 7.455576 6.202599 29 H 8.865855 7.369129 8.561288 3.806079 2.254394 30 H 4.882437 4.574500 5.214145 5.100068 4.883181 31 H 10.412900 10.164002 11.108273 3.867557 4.303278 32 H 10.008509 9.371084 10.571083 2.721286 3.812329 33 H 10.311985 9.324652 10.494930 3.049660 2.452370 34 H 8.231325 8.260889 8.931085 4.109057 3.987037 35 H 7.884374 8.028921 8.771063 3.957267 4.524080 36 H 8.526715 7.135708 7.931393 6.160837 4.586551 37 H 4.250295 4.205710 4.116714 7.036205 6.310455 38 H 11.297599 10.028224 11.446956 2.437457 2.687666 39 O 6.162252 5.163497 6.462821 5.509627 6.407410 40 H 6.193577 5.193170 6.449600 6.377566 7.287304 41 O 5.078708 6.131731 6.403781 7.008329 7.777924 42 H 5.826072 7.006485 7.271391 6.943112 7.816803 26 27 28 29 30 26 C 0.000000 27 C 1.530017 0.000000 28 H 7.653460 7.258663 0.000000 29 H 4.248096 3.305804 4.273137 0.000000 30 H 5.133806 5.407918 4.272660 4.289518 0.000000 31 H 1.090799 2.185674 8.212448 4.879287 5.897755 32 H 1.093663 2.155683 8.426300 5.040748 5.504809 33 H 2.150140 1.093719 6.724272 2.767866 5.478947 34 H 2.180148 2.874084 6.005206 3.621739 3.778914 35 H 2.200989 3.415951 7.044401 4.822861 3.717673 36 H 6.500622 5.712542 2.469934 2.456881 4.935970 37 H 7.110284 7.137251 2.479705 4.944801 2.455046 38 H 2.186925 1.091018 8.210104 4.088412 6.448604 39 O 6.368034 6.877908 8.115899 7.203233 4.151387 40 H 7.308719 7.818989 8.763376 8.086467 4.908155 41 O 6.756937 7.691889 8.341695 8.062864 4.229211 42 H 6.381336 7.461783 8.761465 8.172798 4.593628 31 32 33 34 35 31 H 0.000000 32 H 1.760432 0.000000 33 H 2.474551 3.050541 0.000000 34 H 2.445519 3.060575 2.725987 0.000000 35 H 2.683045 2.430584 3.802483 1.767988 0.000000 36 H 7.016057 7.355770 5.024500 5.292948 6.627612 37 H 7.756909 7.680985 6.898059 5.401182 5.873439 38 H 2.584129 2.482626 1.762949 3.882815 4.293354 39 O 7.284734 5.963908 7.559001 6.297365 5.046337 40 H 8.215904 6.865455 8.511426 7.237229 5.960245 41 O 7.397292 6.503480 8.205963 6.136125 4.787183 42 H 6.924563 6.079266 8.002382 5.868264 4.388357 36 37 38 39 40 36 H 0.000000 37 H 4.283862 0.000000 38 H 6.495271 8.187719 0.000000 39 O 8.518701 6.166226 7.569625 0.000000 40 H 9.303024 6.735640 8.484922 0.960159 0.000000 41 O 9.143621 6.047539 8.526311 2.705469 2.928349 42 H 9.408440 6.549896 8.258041 3.218301 3.539178 41 42 41 O 0.000000 42 H 0.959617 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3502044 0.1841417 0.1349969 Leave Link 202 at Wed Feb 28 04:29:21 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1963.9004282127 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029794971 Hartrees. Nuclear repulsion after empirical dispersion term = 1963.8974487156 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3666 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 237 GePol: Fraction of low-weight points (<1% of avg) = 6.46% GePol: Cavity surface area = 409.146 Ang**2 GePol: Cavity volume = 511.422 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157717471 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1963.8816769684 Hartrees. Leave Link 301 at Wed Feb 28 04:29:22 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43532 LenP2D= 93552. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.31D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 04:29:24 2018, MaxMem= 3087007744 cpu: 32.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 04:29:25 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000174 -0.000016 0.000049 Rot= 1.000000 -0.000002 0.000015 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45556205874 Leave Link 401 at Wed Feb 28 04:29:33 2018, MaxMem= 3087007744 cpu: 94.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2323. Iteration 1 A*A^-1 deviation from orthogonality is 5.64D-15 for 3605 1927. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2196. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-13 for 1498 1471. E= -1479.01656252547 DIIS: error= 2.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01656252547 IErMin= 1 ErrMin= 2.17D-04 ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-05 BMatP= 5.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.698 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=1.61D-03 OVMax= 1.52D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -1479.01661505244 Delta-E= -0.000052526975 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01661505244 IErMin= 2 ErrMin= 3.40D-05 ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 5.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-01 0.109D+01 Coeff: -0.876D-01 0.109D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=2.19D-04 DE=-5.25D-05 OVMax= 5.47D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 1.09D+00 E= -1479.01661697964 Delta-E= -0.000001927192 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01661697964 IErMin= 3 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-01 0.475D+00 0.578D+00 Coeff: -0.537D-01 0.475D+00 0.578D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=7.64D-05 DE=-1.93D-06 OVMax= 3.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.09D+00 8.52D-01 E= -1479.01661755221 Delta-E= -0.000000572571 Rises=F Damp=F DIIS: error= 9.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01661755221 IErMin= 4 ErrMin= 9.29D-06 ErrMax= 9.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-08 BMatP= 6.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02-0.678D-01 0.232D+00 0.837D+00 Coeff: -0.143D-02-0.678D-01 0.232D+00 0.837D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=2.92D-05 DE=-5.73D-07 OVMax= 7.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.28D-07 CP: 1.00D+00 1.10D+00 9.71D-01 9.87D-01 E= -1479.01661764095 Delta-E= -0.000000088740 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01661764095 IErMin= 5 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 7.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.513D-01 0.673D-01 0.343D+00 0.639D+00 Coeff: 0.204D-02-0.513D-01 0.673D-01 0.343D+00 0.639D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=8.75D-06 DE=-8.87D-08 OVMax= 2.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.09D+00 9.89D-01 1.00D+00 9.15D-01 E= -1479.01661764622 Delta-E= -0.000000005268 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01661764622 IErMin= 6 ErrMin= 5.38D-07 ErrMax= 5.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-10 BMatP= 5.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-03-0.929D-02-0.417D-02 0.183D-01 0.240D+00 0.754D+00 Coeff: 0.812D-03-0.929D-02-0.417D-02 0.183D-01 0.240D+00 0.754D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=3.52D-06 DE=-5.27D-09 OVMax= 6.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.62D-08 CP: 1.00D+00 1.09D+00 9.91D-01 1.02D+00 9.94D-01 CP: 9.88D-01 E= -1479.01661764688 Delta-E= -0.000000000664 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01661764688 IErMin= 7 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-11 BMatP= 5.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-04 0.212D-02-0.806D-02-0.289D-01 0.162D-01 0.246D+00 Coeff-Com: 0.773D+00 Coeff: 0.394D-04 0.212D-02-0.806D-02-0.289D-01 0.162D-01 0.246D+00 Coeff: 0.773D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=8.57D-07 DE=-6.64D-10 OVMax= 2.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.09D+00 9.91D-01 1.02D+00 1.02D+00 CP: 1.04D+00 9.09D-01 E= -1479.01661764685 Delta-E= 0.000000000028 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.01661764688 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-12 BMatP= 4.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-04 0.208D-02-0.356D-02-0.169D-01-0.203D-01 0.324D-01 Coeff-Com: 0.366D+00 0.641D+00 Coeff: -0.699D-04 0.208D-02-0.356D-02-0.169D-01-0.203D-01 0.324D-01 Coeff: 0.366D+00 0.641D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.91D-09 MaxDP=3.40D-07 DE= 2.77D-11 OVMax= 8.17D-07 Error on total polarization charges = 0.00913 SCF Done: E(RM062X) = -1479.01661765 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0034 KE= 1.473991186559D+03 PE=-7.407872031422D+03 EE= 2.490982550247D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.90 (included in total energy above) Leave Link 502 at Wed Feb 28 04:44:14 2018, MaxMem= 3087007744 cpu: 10513.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 04:44:14 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.63230922D+02 Leave Link 801 at Wed Feb 28 04:44:15 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 04:44:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 04:44:15 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 04:44:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 04:44:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43532 LenP2D= 93552. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 04:44:38 2018, MaxMem= 3087007744 cpu: 265.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 04:44:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 04:48:51 2018, MaxMem= 3087007744 cpu: 3034.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.83398176D-01-2.89382001D-01 1.06242210D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000387186 0.008243606 -0.004576867 2 6 0.001891021 -0.001383480 -0.000215242 3 6 0.001216943 -0.001456900 0.001229477 4 6 0.002089024 -0.001466643 0.000272320 5 6 0.000443830 0.000025202 0.001486651 6 6 0.001096012 -0.000590118 0.000384791 7 6 0.000401158 0.000295708 0.001409708 8 8 -0.009542446 -0.003104730 -0.005524466 9 14 -0.010623055 0.005776512 0.000327672 10 1 -0.000851050 -0.000335272 -0.000450728 11 6 0.002912097 0.000307969 0.002225268 12 6 0.003585886 -0.001817098 0.001572845 13 6 -0.000733446 0.000612932 0.000525586 14 6 -0.000085333 -0.000345015 0.000195746 15 6 0.000357534 0.000104545 0.000176017 16 6 -0.000000121 -0.000265663 0.000045696 17 6 0.000310276 0.000022361 0.000054434 18 6 -0.000044628 0.000023759 -0.000408647 19 1 0.000011118 -0.000020487 -0.000015329 20 1 0.000035192 -0.000017686 -0.000006782 21 1 0.000002555 -0.000005641 0.000022767 22 1 0.000019321 -0.000007869 0.000026340 23 1 -0.000031483 0.000023785 -0.000049293 24 1 0.000648061 0.000011485 0.000244883 25 1 0.000285451 -0.000411891 0.000310219 26 6 0.001074255 -0.000413748 0.000351527 27 6 0.002244701 -0.002046768 -0.000190039 28 1 -0.000004905 0.000130676 0.000118922 29 1 0.000149800 -0.000104404 0.000207152 30 1 0.000177188 -0.000087594 0.000010834 31 1 -0.000020689 -0.000039311 -0.000092917 32 1 0.000009554 0.000068374 0.000108131 33 1 0.000247261 -0.000277037 -0.000113718 34 1 0.000586393 0.000324912 0.000382510 35 1 0.000239647 -0.000400264 0.000413918 36 1 0.000030466 0.000100451 0.000145174 37 1 0.000056103 -0.000006572 -0.000047754 38 1 0.000133562 -0.000132142 -0.000074940 39 8 0.001838022 0.000670157 -0.000997189 40 1 0.000664835 0.000607478 0.000099331 41 8 -0.001571051 -0.003052946 0.000768595 42 1 0.000363756 0.000439367 -0.000352606 ------------------------------------------------------------------- Cartesian Forces: Max 0.010623055 RMS 0.001903742 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 04:48:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 300 Point Number: 23 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.996106 -0.422978 -1.055230 2 6 1.940762 -0.534528 0.758075 3 6 3.075706 -0.591345 1.559180 4 6 0.680311 -0.498481 1.363773 5 6 2.956769 -0.632594 2.940205 6 6 0.562653 -0.544912 2.743732 7 6 1.701967 -0.614520 3.533436 8 8 -0.751168 -0.407666 -1.513156 9 14 -2.072468 0.508668 -1.466794 10 1 0.140422 0.017203 -1.575337 11 6 1.973586 -2.152946 -1.734557 12 6 3.707594 -0.056813 -1.620156 13 6 -2.597371 0.984039 0.252574 14 6 -3.528572 0.231449 0.972556 15 6 -2.046956 2.111198 0.870337 16 6 -3.893373 0.587311 2.264625 17 6 -2.406646 2.471582 2.161801 18 6 -3.330902 1.707622 2.861807 19 1 -3.982012 -0.637964 0.510733 20 1 -1.325303 2.717621 0.333181 21 1 -4.620218 -0.006602 2.804727 22 1 -1.967243 3.348056 2.621422 23 1 -3.615376 1.987404 3.868572 24 1 3.601927 0.634787 -2.458232 25 1 4.309617 0.448046 -0.865668 26 6 3.136043 -2.172388 -2.732535 27 6 4.286072 -1.388856 -2.096561 28 1 1.614248 -0.649299 4.611836 29 1 4.060841 -0.611455 1.108631 30 1 -0.210583 -0.440525 0.754113 31 1 3.428122 -3.193041 -2.983132 32 1 2.832952 -1.681612 -3.661714 33 1 4.665309 -1.949720 -1.237588 34 1 2.122119 -2.884519 -0.938692 35 1 1.007399 -2.342003 -2.199190 36 1 3.846459 -0.682756 3.555103 37 1 -0.419457 -0.519602 3.198979 38 1 5.116300 -1.246140 -2.789868 39 8 -1.765129 1.872657 -2.322670 40 1 -2.507707 2.463895 -2.467307 41 8 -3.331441 -0.321786 -2.097618 42 1 -3.138155 -1.007987 -2.739985 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 2.56246 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. Point Number 24 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 04:48:51 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.996339 -0.420040 -1.056844 2 6 0 1.942558 -0.535733 0.757873 3 6 0 3.076861 -0.592711 1.560317 4 6 0 0.682273 -0.499868 1.363993 5 6 0 2.957215 -0.632605 2.941575 6 6 0 0.563701 -0.545498 2.744055 7 6 0 1.702371 -0.614222 3.534721 8 8 0 -0.757931 -0.409888 -1.517106 9 14 0 -2.076758 0.510928 -1.466736 10 1 0 0.132192 0.014354 -1.580542 11 6 0 1.976349 -2.152584 -1.732430 12 6 0 3.710995 -0.058522 -1.618645 13 6 0 -2.598127 0.984658 0.253028 14 6 0 -3.528682 0.231154 0.972753 15 6 0 -2.046658 2.111316 0.870510 16 6 0 -3.893368 0.587062 2.264705 17 6 0 -2.406350 2.471597 2.161887 18 6 0 -3.330951 1.707651 2.861458 19 1 0 -3.981911 -0.638170 0.510591 20 1 0 -1.324939 2.717441 0.333125 21 1 0 -4.620160 -0.006689 2.805033 22 1 0 -1.966992 3.347943 2.621767 23 1 0 -3.615737 1.987679 3.868062 24 1 0 3.609262 0.635059 -2.455558 25 1 0 4.312856 0.443417 -0.862063 26 6 0 3.137048 -2.172771 -2.732182 27 6 0 4.288192 -1.390794 -2.096708 28 1 0 1.614212 -0.647774 4.613131 29 1 0 4.062537 -0.612660 1.110916 30 1 0 -0.208607 -0.441572 0.754161 31 1 0 3.427826 -3.193501 -2.984086 32 1 0 2.833089 -1.680870 -3.660516 33 1 0 4.668072 -1.952853 -1.238819 34 1 0 2.128759 -2.880868 -0.934251 35 1 0 1.009871 -2.346388 -2.194505 36 1 0 3.846827 -0.681706 3.556694 37 1 0 -0.418810 -0.519753 3.198422 38 1 0 5.117815 -1.247646 -2.790660 39 8 0 -1.763820 1.873105 -2.323358 40 1 0 -2.501067 2.471368 -2.466044 41 8 0 -3.332750 -0.323837 -2.097039 42 1 0 -3.134074 -1.003802 -2.744477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.819196 0.000000 3 C 2.836701 1.390614 0.000000 4 C 2.755647 1.398924 2.404417 0.000000 5 C 4.117744 2.409869 1.387004 2.771596 0.000000 6 C 4.063867 2.417904 2.778388 1.385897 2.403229 7 C 4.605061 2.788321 2.405818 2.401195 1.388090 8 O 2.792481 3.533272 4.920324 3.222269 5.807904 9 Si 4.198194 4.711612 6.077899 4.080072 6.788354 10 H 1.984439 3.008023 4.347942 3.039293 5.371112 11 C 1.859711 2.969336 3.806114 3.740847 5.011861 12 C 1.840207 3.000489 3.285313 4.273649 4.657613 13 C 4.979764 4.815005 6.033456 3.768167 6.380098 14 C 5.921923 5.528902 6.682604 4.291806 6.832950 15 C 5.144733 4.788883 5.834214 3.809051 6.071010 16 C 6.836343 6.131007 7.104374 4.788443 6.991154 17 C 6.172962 5.470676 6.310110 4.359568 6.245944 18 C 6.946955 6.104731 6.931429 4.818870 6.710011 19 H 6.184165 5.930512 7.136544 4.743630 7.352631 20 H 4.775635 4.630345 5.642602 3.929716 6.030229 21 H 7.672224 6.894928 7.819008 5.516849 7.604409 22 H 6.590741 5.817356 6.488135 4.838001 6.339941 23 H 7.845202 6.850951 7.534917 5.561577 7.136383 24 H 2.381420 3.804576 4.232980 4.944118 5.582220 25 H 2.479869 3.033354 2.910183 4.361909 4.178905 26 C 2.679560 4.035738 4.574468 5.059958 5.881833 27 C 2.697456 3.792329 3.934220 5.076697 5.265989 28 H 5.687398 3.870838 3.385566 3.383384 2.144292 29 H 3.000909 2.150550 1.083473 3.391601 2.138561 30 H 2.853417 2.153229 3.386301 1.081185 3.852753 31 H 3.668175 4.824107 5.247750 5.805128 6.472489 32 H 3.011470 4.650435 5.338596 5.591643 6.685946 33 H 3.085578 3.663800 3.495296 4.977187 4.705930 34 H 2.467436 2.897863 3.515313 3.611566 4.556649 35 H 2.445037 3.586769 4.631038 4.022420 5.754000 36 H 4.977701 3.388355 2.141563 3.854272 1.082679 37 H 4.893891 3.395967 3.861144 2.139604 3.387661 38 H 3.665333 4.814682 4.850302 6.123263 6.156702 39 O 4.582725 5.388295 6.677977 5.021048 7.502417 40 H 5.529262 6.259560 7.530833 5.799230 8.286726 41 O 5.430511 6.002024 7.384556 5.303785 8.065149 42 H 5.432313 6.185284 7.568088 5.630095 8.341029 6 7 8 9 10 6 C 0.000000 7 C 1.387965 0.000000 8 O 4.463473 5.622792 0.000000 9 Si 5.081222 6.368858 1.609268 0.000000 10 H 4.381982 5.387623 0.988092 2.266936 0.000000 11 C 4.961573 5.494042 3.249561 4.857218 2.849492 12 C 5.401459 5.558827 4.483868 5.817683 3.579747 13 C 4.306245 5.640940 2.909373 1.858449 3.429010 14 C 4.526400 5.885767 3.779867 2.852624 4.468593 15 C 4.169269 5.346194 3.703781 2.832820 3.892595 16 C 4.623628 5.862450 5.012681 4.150846 5.596343 17 C 4.273521 5.318697 4.955323 4.137603 5.146651 18 C 4.500975 5.583790 5.502383 4.662447 5.881495 19 H 5.065524 6.438710 3.815457 2.976552 4.660952 20 H 4.475077 5.524020 3.677640 2.945069 3.618291 21 H 5.212145 6.393430 5.810359 4.998484 6.466728 22 H 4.645239 5.476903 5.719563 4.977606 5.760104 23 H 5.014786 5.929863 6.550985 5.745374 6.901324 24 H 6.140451 6.409398 4.587482 5.772694 3.638811 25 H 5.295111 5.221584 5.183637 6.418516 4.263596 26 C 6.265724 6.615243 4.444663 5.998947 3.890880 27 C 6.165983 6.245200 5.173149 6.672780 4.417375 28 H 2.146504 1.082528 6.577497 7.206291 6.402842 29 H 3.861801 3.383078 5.494045 6.752605 4.804654 30 H 2.137040 3.378337 2.336966 3.054444 2.403092 31 H 6.930132 7.219745 5.236516 6.806291 4.808480 32 H 6.888956 7.361229 4.370930 5.807172 3.807219 33 H 5.889804 5.777023 5.647982 7.184351 4.955894 34 H 4.629611 5.029036 3.844274 5.429014 3.575791 35 H 5.275571 6.025279 2.708141 4.268628 2.592369 36 H 3.384945 2.145630 6.857196 7.857868 6.377634 37 H 1.082792 2.149751 4.728983 5.057153 4.840183 38 H 7.201808 7.216435 6.070270 7.523778 5.283320 39 O 6.078294 7.246955 2.621814 1.639284 2.757099 40 H 6.755694 7.949775 3.498662 2.240977 3.708784 41 O 6.218332 7.559993 2.640723 1.634513 3.519513 42 H 6.633819 7.935445 2.739567 2.246096 3.613846 11 12 13 14 15 11 C 0.000000 12 C 2.721588 0.000000 13 C 5.891533 6.663062 0.000000 14 C 6.580698 7.694945 1.397034 0.000000 15 C 6.414104 6.637369 1.398128 2.396217 0.000000 16 C 7.611592 8.562916 2.425403 1.388815 2.770824 17 C 7.467048 7.623374 2.427244 2.773671 1.388105 18 C 8.010784 8.531102 2.804222 2.405482 2.403378 19 H 6.544116 8.003152 2.148201 1.083852 3.381481 20 H 6.235557 6.072562 2.151734 3.383375 1.084919 21 H 8.288991 9.432909 3.403545 2.145960 3.853730 22 H 8.047656 7.862865 3.405052 3.856488 2.145343 23 H 8.931893 9.379333 3.887165 3.387591 3.385647 24 H 3.310630 1.091708 6.781618 7.928853 6.725437 25 H 3.599447 1.089310 7.021257 8.056136 6.799053 26 C 1.532036 2.457525 7.195350 7.996084 7.629128 27 C 2.461227 1.528611 7.654111 8.553118 7.823010 28 H 6.531596 6.601421 6.278466 6.361936 5.917918 29 H 3.848137 2.807340 6.903031 7.639222 6.693288 30 H 3.726222 4.597849 2.827555 3.394590 3.147889 31 H 2.181041 3.431138 8.015487 8.705047 8.542188 32 H 2.161952 2.751721 7.205482 8.099083 7.663081 33 H 2.743887 2.156097 7.978234 8.766283 8.127382 34 H 1.091199 3.307190 6.220560 6.732606 6.753753 35 H 1.088648 3.586365 5.486705 6.105220 6.213519 36 H 5.799741 5.214494 7.431582 7.868177 7.053349 37 H 5.719810 6.361773 3.960811 3.897277 3.871897 38 H 3.436215 2.183295 8.589702 9.545263 8.718743 39 O 5.526684 5.848197 2.850117 4.083513 3.215203 40 H 6.478146 6.760779 3.100496 4.230824 3.386550 41 O 5.627059 7.064955 2.788305 3.125705 4.048500 42 H 5.334826 7.001144 3.636790 3.936830 4.894340 16 17 18 19 20 16 C 0.000000 17 C 2.402762 0.000000 18 C 1.388577 1.388488 0.000000 19 H 2.141482 3.857437 3.384257 0.000000 20 H 3.855690 2.138752 3.381749 4.283820 0.000000 21 H 1.082922 3.384744 2.145741 2.463858 4.938592 22 H 3.385393 1.082824 2.146717 4.940249 2.459197 23 H 2.146989 2.146584 1.082945 4.278057 4.275053 24 H 8.864122 7.802645 8.808387 8.248943 6.038163 25 H 8.782906 7.642350 8.595969 8.476861 6.195514 26 C 9.056065 8.732200 9.390500 7.971835 7.295177 27 C 9.480072 8.824431 9.603911 8.703967 7.368102 28 H 6.113376 5.648361 5.750741 6.938841 6.187223 29 H 8.128160 7.243181 7.944300 8.066856 6.381178 30 H 4.113064 3.911307 4.336922 3.786264 3.376808 31 H 9.769460 9.623512 10.191798 8.581765 8.278400 32 H 9.246458 8.865387 9.592373 8.057889 7.251449 33 H 9.592920 9.010439 9.705459 8.922501 7.758791 34 H 7.650221 7.668257 8.079007 6.667649 6.698906 35 H 7.247858 7.339053 7.800047 5.929034 6.122305 36 H 7.949191 7.140801 7.596900 8.400582 6.978021 37 H 3.764229 3.738033 3.681771 4.464767 4.417060 38 H 10.494013 9.745438 10.585928 9.699213 8.184683 39 O 5.219119 4.570389 5.419002 4.388359 2.821776 40 H 5.279119 4.628900 5.445571 4.552196 3.046174 41 O 4.490974 5.177946 5.358511 2.705541 4.380225 42 H 5.310299 6.056434 6.230348 3.383487 5.156768 21 22 23 24 25 21 H 0.000000 22 H 4.280940 0.000000 23 H 2.473136 2.474253 0.000000 24 H 9.788210 8.014586 9.696307 0.000000 25 H 9.666901 7.746602 9.360631 1.752426 0.000000 26 C 9.773788 9.230075 10.318559 2.860667 3.424078 27 C 10.261654 9.156799 10.462535 2.166518 2.211173 28 H 6.522852 5.723312 5.903651 7.456022 6.200897 29 H 8.867156 7.370500 8.562681 3.805522 2.251800 30 H 4.884363 4.576057 5.215954 5.102701 4.882521 31 H 10.413441 10.164652 11.108930 3.869126 4.302724 32 H 10.007854 9.369996 10.570009 2.723581 3.812302 33 H 10.315598 9.328807 10.499024 3.049397 2.451578 34 H 8.233533 8.259451 8.931080 4.107068 3.978236 35 H 7.884595 8.030169 8.771266 3.964090 4.524171 36 H 8.527046 7.135311 7.931736 6.159342 4.583503 37 H 4.250804 4.205766 4.117763 7.037503 6.309033 38 H 11.299554 10.030369 11.449054 2.435694 2.688334 39 O 6.163821 5.164367 6.463466 5.515456 6.411348 40 H 6.198030 5.190322 6.449600 6.380303 7.287996 41 O 5.078221 6.133058 6.403563 7.017090 7.782618 42 H 5.830930 7.006878 7.273694 6.945641 7.816309 26 27 28 29 30 26 C 0.000000 27 C 1.529852 0.000000 28 H 7.654951 7.261143 0.000000 29 H 4.249691 3.308363 4.273294 0.000000 30 H 5.132742 5.408297 4.272803 4.289431 0.000000 31 H 1.090825 2.185731 8.215086 4.881868 5.896715 32 H 1.093692 2.155682 8.426517 5.041744 5.502467 33 H 2.150007 1.093706 6.728642 2.772011 5.480688 34 H 2.179588 2.869630 6.002076 3.614827 3.776795 35 H 2.200936 3.416154 7.042331 4.821866 3.715864 36 H 6.502079 5.714768 2.470179 2.456243 4.935424 37 H 7.109758 7.138135 2.480115 4.944571 2.454529 38 H 2.186942 1.091025 8.212869 4.091346 6.448743 39 O 6.368262 6.879771 8.116699 7.205532 4.153015 40 H 7.309390 7.819637 8.762379 8.086208 4.910225 41 O 6.758716 7.695268 8.342886 8.066267 4.231249 42 H 6.379154 7.460522 8.763981 8.173631 4.595097 31 32 33 34 35 31 H 0.000000 32 H 1.760490 0.000000 33 H 2.474545 3.050534 0.000000 34 H 2.446863 3.060817 2.720677 0.000000 35 H 2.680960 2.432329 3.801400 1.767998 0.000000 36 H 7.019008 7.356230 5.028639 5.287406 6.625389 37 H 7.756864 7.679067 6.900670 5.398515 5.870382 38 H 2.584536 2.482802 1.762894 3.879192 4.293931 39 O 7.284247 5.962408 7.561972 6.299369 5.051147 40 H 8.216501 6.864478 8.513305 7.240725 5.967511 41 O 7.397785 6.504119 8.209957 6.141544 4.791510 42 H 6.921758 6.074914 8.002574 5.873475 4.390591 36 37 38 39 40 36 H 0.000000 37 H 4.283719 0.000000 38 H 6.498046 8.188599 0.000000 39 O 8.519474 6.166431 7.570625 0.000000 40 H 9.301129 6.735634 8.484327 0.960109 0.000000 41 O 9.145442 6.047424 8.529161 2.709117 2.939563 42 H 9.409648 6.551718 8.255621 3.214270 3.543308 41 42 41 O 0.000000 42 H 0.959687 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3499803 0.1840180 0.1349126 Leave Link 202 at Wed Feb 28 04:48:52 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1963.3874156864 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029783640 Hartrees. Nuclear repulsion after empirical dispersion term = 1963.3844373224 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3669 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 239 GePol: Fraction of low-weight points (<1% of avg) = 6.51% GePol: Cavity surface area = 409.328 Ang**2 GePol: Cavity volume = 511.604 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157751606 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1963.3686621618 Hartrees. Leave Link 301 at Wed Feb 28 04:48:52 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43528 LenP2D= 93533. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.31D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 04:48:55 2018, MaxMem= 3087007744 cpu: 33.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 04:48:55 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000172 -0.000018 0.000061 Rot= 1.000000 -0.000002 0.000015 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45601677078 Leave Link 401 at Wed Feb 28 04:49:03 2018, MaxMem= 3087007744 cpu: 94.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 1.17D-14 for 3534. Iteration 1 A*A^-1 deviation from orthogonality is 6.57D-15 for 1474 1237. Iteration 1 A^-1*A deviation from unit magnitude is 1.33D-14 for 775. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-13 for 1501 1474. E= -1479.01712640181 DIIS: error= 2.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01712640181 IErMin= 1 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 5.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.698 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=1.58D-03 OVMax= 1.61D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -1479.01717998844 Delta-E= -0.000053586624 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01717998844 IErMin= 2 ErrMin= 3.45D-05 ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 5.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-01 0.109D+01 Coeff: -0.882D-01 0.109D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=2.36D-04 DE=-5.36D-05 OVMax= 6.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 1.00D+00 1.09D+00 E= -1479.01718199033 Delta-E= -0.000002001892 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01718199033 IErMin= 3 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-01 0.483D+00 0.573D+00 Coeff: -0.558D-01 0.483D+00 0.573D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=7.20D-05 DE=-2.00D-06 OVMax= 2.81D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.10D+00 8.62D-01 E= -1479.01718258301 Delta-E= -0.000000592679 Rises=F Damp=F DIIS: error= 8.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01718258301 IErMin= 4 ErrMin= 8.74D-06 ErrMax= 8.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-08 BMatP= 6.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02-0.615D-01 0.219D+00 0.845D+00 Coeff: -0.223D-02-0.615D-01 0.219D+00 0.845D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=2.63D-05 DE=-5.93D-07 OVMax= 8.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 1.00D+00 1.10D+00 9.76D-01 9.94D-01 E= -1479.01718266489 Delta-E= -0.000000081880 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01718266489 IErMin= 5 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 7.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-02-0.483D-01 0.573D-01 0.331D+00 0.658D+00 Coeff: 0.190D-02-0.483D-01 0.573D-01 0.331D+00 0.658D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=9.24D-06 DE=-8.19D-08 OVMax= 2.33D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.10D+00 9.93D-01 1.02D+00 9.02D-01 E= -1479.01718266995 Delta-E= -0.000000005065 Rises=F Damp=F DIIS: error= 7.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01718266995 IErMin= 6 ErrMin= 7.41D-07 ErrMax= 7.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-10 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-03-0.110D-01-0.354D-02 0.263D-01 0.278D+00 0.709D+00 Coeff: 0.941D-03-0.110D-01-0.354D-02 0.263D-01 0.278D+00 0.709D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.22D-08 MaxDP=3.81D-06 DE=-5.07D-09 OVMax= 7.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.10D+00 9.95D-01 1.03D+00 9.78D-01 CP: 9.64D-01 E= -1479.01718267069 Delta-E= -0.000000000743 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01718267069 IErMin= 7 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-11 BMatP= 7.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-04 0.150D-02-0.701D-02-0.265D-01 0.232D-01 0.225D+00 Coeff-Com: 0.784D+00 Coeff: 0.773D-04 0.150D-02-0.701D-02-0.265D-01 0.232D-01 0.225D+00 Coeff: 0.784D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=8.57D-07 DE=-7.43D-10 OVMax= 2.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.10D+00 9.95D-01 1.04D+00 1.00D+00 CP: 1.02D+00 9.23D-01 E= -1479.01718267073 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 8.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01718267073 IErMin= 8 ErrMin= 8.69D-08 ErrMax= 8.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 4.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-04 0.207D-02-0.318D-02-0.171D-01-0.228D-01 0.245D-01 Coeff-Com: 0.379D+00 0.637D+00 Coeff: -0.728D-04 0.207D-02-0.318D-02-0.171D-01-0.228D-01 0.245D-01 Coeff: 0.379D+00 0.637D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.38D-09 MaxDP=3.59D-07 DE=-3.87D-11 OVMax= 7.07D-07 Error on total polarization charges = 0.00913 SCF Done: E(RM062X) = -1479.01718267 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0034 KE= 1.473986127689D+03 PE=-7.406837662286D+03 EE= 2.490465689764D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.90 (included in total energy above) Leave Link 502 at Wed Feb 28 05:03:46 2018, MaxMem= 3087007744 cpu: 10532.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 05:03:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62952686D+02 Leave Link 801 at Wed Feb 28 05:03:47 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 05:03:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 05:03:47 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 05:03:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 05:03:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43528 LenP2D= 93533. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 05:04:10 2018, MaxMem= 3087007744 cpu: 265.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 05:04:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 05:08:23 2018, MaxMem= 3087007744 cpu: 3025.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.70183534D-01-2.65453647D-01 1.09073685D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000815136 0.007436430 -0.004051343 2 6 0.001800531 -0.001100141 -0.000195590 3 6 0.001175531 -0.001357278 0.001116323 4 6 0.001954912 -0.001387840 0.000184155 5 6 0.000474881 -0.000051121 0.001339419 6 6 0.001064786 -0.000619229 0.000284292 7 6 0.000425919 0.000312247 0.001241155 8 8 -0.009206321 -0.003094298 -0.005275945 9 14 -0.009936612 0.005089459 -0.000046669 10 1 -0.000482748 -0.000153053 -0.000436269 11 6 0.002765206 0.000420260 0.002167171 12 6 0.003433096 -0.001682333 0.001534829 13 6 -0.000810987 0.000663239 0.000404778 14 6 -0.000133960 -0.000257381 0.000201121 15 6 0.000264208 0.000138154 0.000178110 16 6 0.000012016 -0.000245120 0.000109823 17 6 0.000302520 0.000008844 0.000120077 18 6 -0.000053870 0.000036647 -0.000313720 19 1 0.000006254 -0.000014831 -0.000009318 20 1 0.000027626 -0.000013067 -0.000002599 21 1 0.000007785 -0.000009262 0.000029177 22 1 0.000024251 -0.000011827 0.000032884 23 1 -0.000030192 0.000023168 -0.000039221 24 1 0.000616943 0.000019832 0.000235773 25 1 0.000262695 -0.000389995 0.000300406 26 6 0.001006347 -0.000371290 0.000379687 27 6 0.002131416 -0.001940398 -0.000109101 28 1 -0.000001568 0.000131097 0.000102437 29 1 0.000139752 -0.000103507 0.000186583 30 1 0.000162557 -0.000094285 0.000001575 31 1 -0.000028807 -0.000040373 -0.000070153 32 1 0.000016015 0.000059570 0.000098877 33 1 0.000227378 -0.000259290 -0.000098343 34 1 0.000551208 0.000319982 0.000357831 35 1 0.000216488 -0.000352879 0.000404248 36 1 0.000033046 0.000078850 0.000128813 37 1 0.000056008 -0.000019787 -0.000048548 38 1 0.000127668 -0.000127508 -0.000060808 39 8 0.001627518 0.000658970 -0.000918648 40 1 0.000619568 0.000578525 0.000148871 41 8 -0.001963759 -0.002689126 0.000709045 42 1 0.000299561 0.000409943 -0.000321185 ------------------------------------------------------------------- Cartesian Forces: Max 0.009936612 RMS 0.001780172 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 05:08:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 300 Point Number: 24 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.996339 -0.420040 -1.056844 2 6 1.942558 -0.535733 0.757873 3 6 3.076861 -0.592711 1.560317 4 6 0.682273 -0.499868 1.363993 5 6 2.957215 -0.632605 2.941575 6 6 0.563701 -0.545498 2.744055 7 6 1.702371 -0.614222 3.534721 8 8 -0.757931 -0.409888 -1.517106 9 14 -2.076758 0.510928 -1.466736 10 1 0.132192 0.014354 -1.580542 11 6 1.976349 -2.152584 -1.732430 12 6 3.710995 -0.058522 -1.618645 13 6 -2.598127 0.984658 0.253028 14 6 -3.528682 0.231154 0.972753 15 6 -2.046658 2.111316 0.870510 16 6 -3.893368 0.587062 2.264705 17 6 -2.406350 2.471597 2.161887 18 6 -3.330951 1.707651 2.861458 19 1 -3.981911 -0.638170 0.510591 20 1 -1.324939 2.717441 0.333125 21 1 -4.620160 -0.006689 2.805033 22 1 -1.966992 3.347943 2.621767 23 1 -3.615737 1.987679 3.868062 24 1 3.609262 0.635059 -2.455558 25 1 4.312856 0.443417 -0.862063 26 6 3.137048 -2.172771 -2.732182 27 6 4.288192 -1.390794 -2.096708 28 1 1.614212 -0.647774 4.613131 29 1 4.062537 -0.612660 1.110916 30 1 -0.208607 -0.441572 0.754161 31 1 3.427826 -3.193501 -2.984086 32 1 2.833089 -1.680870 -3.660516 33 1 4.668072 -1.952853 -1.238819 34 1 2.128759 -2.880868 -0.934251 35 1 1.009871 -2.346388 -2.194505 36 1 3.846827 -0.681706 3.556694 37 1 -0.418810 -0.519753 3.198422 38 1 5.117815 -1.247646 -2.790660 39 8 -1.763820 1.873105 -2.323358 40 1 -2.501067 2.471368 -2.466044 41 8 -3.332750 -0.323837 -2.097039 42 1 -3.134074 -1.003802 -2.744477 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 2.67396 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. Point Number 25 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 05:08:23 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.996738 -0.417187 -1.058375 2 6 0 1.944386 -0.536742 0.757680 3 6 0 3.078062 -0.594069 1.561418 4 6 0 0.684236 -0.501268 1.364139 5 6 0 2.957725 -0.632698 2.942892 6 6 0 0.564791 -0.546156 2.744301 7 6 0 1.702827 -0.613896 3.535924 8 8 0 -0.764781 -0.412229 -1.521131 9 14 0 -2.081039 0.513053 -1.466837 10 1 0 0.124978 0.011652 -1.585486 11 6 0 1.979151 -2.152092 -1.730223 12 6 0 3.714481 -0.060203 -1.617073 13 6 0 -2.599002 0.985372 0.253389 14 6 0 -3.528843 0.230936 0.972960 15 6 0 -2.046430 2.111475 0.870694 16 6 0 -3.893348 0.586821 2.264846 17 6 0 -2.406039 2.471599 2.162041 18 6 0 -3.331007 1.707694 2.861180 19 1 0 -3.981866 -0.638318 0.510500 20 1 0 -1.324635 2.717316 0.333110 21 1 0 -4.620030 -0.006821 2.805422 22 1 0 -1.966661 3.347773 2.622207 23 1 0 -3.616090 1.987955 3.867633 24 1 0 3.616700 0.635402 -2.452782 25 1 0 4.316064 0.438794 -0.858322 26 6 0 3.138067 -2.173134 -2.731770 27 6 0 4.290350 -1.392752 -2.096776 28 1 0 1.614210 -0.646168 4.614336 29 1 0 4.064241 -0.613928 1.113103 30 1 0 -0.206648 -0.442764 0.754130 31 1 0 3.427447 -3.194000 -2.984829 32 1 0 2.833324 -1.680190 -3.659329 33 1 0 4.670789 -1.955977 -1.239923 34 1 0 2.135383 -2.877113 -0.929800 35 1 0 1.012313 -2.350473 -2.189640 36 1 0 3.847261 -0.680866 3.558211 37 1 0 -0.418113 -0.520078 3.197813 38 1 0 5.119393 -1.249193 -2.791334 39 8 0 -1.762579 1.873582 -2.324035 40 1 0 -2.494507 2.478928 -2.464076 41 8 0 -3.334432 -0.325737 -2.096477 42 1 0 -3.130568 -0.999626 -2.748775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820738 0.000000 3 C 2.839694 1.390864 0.000000 4 C 2.756503 1.398940 2.403734 0.000000 5 C 4.120689 2.410646 1.387243 2.771008 0.000000 6 C 4.065396 2.418685 2.778136 1.386047 2.402720 7 C 4.607890 2.789793 2.406312 2.401429 1.388095 8 O 2.800028 3.542325 4.929769 3.229917 5.816628 9 Si 4.202435 4.717477 6.083779 4.085341 6.793202 10 H 1.991290 3.016854 4.357822 3.045677 5.380135 11 C 1.860533 2.966517 3.803937 3.738597 5.010406 12 C 1.841255 2.999962 3.285247 4.273705 4.657651 13 C 4.980836 4.818041 6.036111 3.771407 6.381911 14 C 5.922705 5.530996 6.684169 4.294086 6.833890 15 C 5.144186 4.790871 5.835880 3.811358 6.071743 16 C 6.837027 6.132951 7.105622 4.790561 6.991722 17 C 6.172569 5.472526 6.311453 4.361694 6.246307 18 C 6.947151 6.106716 6.932796 4.821081 6.710608 19 H 6.184980 5.932275 7.137855 4.745523 7.353536 20 H 4.774187 4.632025 5.644268 3.931649 6.030934 21 H 7.673262 6.896784 7.820041 5.518787 7.604801 22 H 6.590155 5.819125 6.489424 4.839949 6.340076 23 H 7.845643 6.853087 7.536389 5.563858 7.137088 24 H 2.382560 3.804946 4.232675 4.945731 5.581723 25 H 2.480322 3.031169 2.907679 4.360416 4.176411 26 C 2.680715 4.034713 4.574769 5.058943 5.882793 27 C 2.700122 3.792653 3.935723 5.077080 5.268000 28 H 5.690203 3.872311 3.386132 3.383730 2.144514 29 H 3.004761 2.150829 1.083480 3.391186 2.138424 30 H 2.853198 2.153090 3.385843 1.081299 3.852274 31 H 3.669992 4.823573 5.248816 5.804269 6.474472 32 H 3.009985 4.648402 5.338141 5.589604 6.685958 33 H 3.090531 3.665777 3.498440 4.978949 4.709735 34 H 2.467182 2.891609 3.508148 3.607302 4.550977 35 H 2.446722 3.584003 4.628467 4.019520 5.751370 36 H 4.980645 3.388905 2.141584 3.853691 1.082687 37 H 4.894612 3.396459 3.860894 2.139599 3.387322 38 H 3.666926 4.814950 4.852078 6.123558 6.159076 39 O 4.580610 5.389639 6.679659 5.022891 7.503547 40 H 5.525828 6.259214 7.530037 5.800104 8.285189 41 O 5.432071 6.004719 7.387305 5.306257 8.067261 42 H 5.430097 6.185842 7.568971 5.631798 8.342483 6 7 8 9 10 6 C 0.000000 7 C 1.387942 0.000000 8 O 4.469855 5.630591 0.000000 9 Si 5.084881 6.373011 1.609854 0.000000 10 H 4.387669 5.395345 0.987668 2.265390 0.000000 11 C 4.959920 5.493150 3.255765 4.863899 2.853190 12 C 5.401692 5.559379 4.494098 5.825740 3.590361 13 C 4.308109 5.642555 2.909738 1.857565 3.427777 14 C 4.527621 5.886671 3.778120 2.851024 4.465886 15 C 4.170357 5.346777 3.705743 2.831996 3.893211 16 C 4.624772 5.862980 5.011950 4.149139 5.594892 17 C 4.274541 5.318892 4.957413 4.136458 5.147946 18 C 4.502304 5.584312 5.503112 4.660614 5.881601 19 H 5.066601 6.439683 3.811597 2.974669 4.656370 20 H 4.475938 5.524537 3.680449 2.944611 3.619808 21 H 5.213155 6.393802 5.809162 4.996893 6.464945 22 H 4.646056 5.476755 5.722708 4.976847 5.762755 23 H 5.016309 5.930476 6.552070 5.743543 6.902019 24 H 6.141653 6.410012 4.600313 5.783709 3.651491 25 H 5.293493 5.219824 5.194088 6.426409 4.275093 26 C 6.265474 6.616277 4.449568 6.004558 3.894350 27 C 6.167053 6.247335 5.181423 6.680083 4.425392 28 H 2.146699 1.082529 6.584701 7.209669 6.410018 29 H 3.861547 3.383243 5.504482 6.759485 4.815758 30 H 2.136958 3.378425 2.342916 3.059349 2.406299 31 H 6.930282 7.221597 5.239794 6.811017 4.810475 32 H 6.887579 7.361159 4.373325 5.811049 3.807662 33 H 5.892441 5.780890 5.657531 7.192690 4.965418 34 H 4.625920 5.025131 3.851789 5.436897 3.580030 35 H 5.272533 6.022839 2.713256 4.276804 2.594610 36 H 3.384554 2.145595 6.866062 7.862651 6.386908 37 H 1.082799 2.149769 4.732889 5.058818 4.843308 38 H 7.202910 7.218774 6.077617 7.530340 5.290366 39 O 6.079457 7.248151 2.620150 1.639282 2.752291 40 H 6.755563 7.948785 3.498555 2.242791 3.704197 41 O 6.219779 7.561809 2.634693 1.634322 3.513184 42 H 6.635902 7.937753 2.729302 2.243451 3.602014 11 12 13 14 15 11 C 0.000000 12 C 2.720326 0.000000 13 C 5.893885 6.667227 0.000000 14 C 6.582099 7.697972 1.396983 0.000000 15 C 6.414677 6.640276 1.398038 2.396755 0.000000 16 C 7.612388 8.565453 2.424899 1.388699 2.771162 17 C 7.467136 7.625778 2.426739 2.774018 1.388015 18 C 8.011037 8.533411 2.803241 2.405271 2.403167 19 H 6.545691 8.005907 2.148206 1.083837 3.381866 20 H 6.235662 6.075402 2.151743 3.383789 1.084909 21 H 8.289961 9.435327 3.403215 2.145957 3.854059 22 H 8.047459 7.865187 3.404717 3.856826 2.145366 23 H 8.932117 9.381590 3.886181 3.387308 3.385370 24 H 3.312669 1.091713 6.788283 7.934613 6.730180 25 H 3.596396 1.089313 7.025154 8.058497 6.802109 26 C 1.531870 2.457496 7.197311 7.997016 7.629852 27 C 2.460203 1.528865 7.657801 8.555666 7.825616 28 H 6.531035 6.601890 6.279406 6.362384 5.917748 29 H 3.846823 2.807633 6.906205 7.641227 6.695288 30 H 3.724451 4.598284 2.830842 3.396871 3.150003 31 H 2.181094 3.431302 8.016938 8.705415 8.542626 32 H 2.161886 2.751655 7.205882 8.098621 7.662234 33 H 2.742949 2.156555 7.983193 8.770029 8.131415 34 H 1.091210 3.301648 6.223594 6.735275 6.753914 35 H 1.088667 3.588159 5.489795 6.106375 6.215347 36 H 5.798437 5.214060 7.433203 7.869041 7.053758 37 H 5.718031 6.361835 3.961349 3.897516 3.871946 38 H 3.435447 2.183200 8.592859 9.547391 8.720869 39 O 5.528038 5.851282 2.851602 4.085114 3.216125 40 H 6.480626 6.761371 3.102619 4.235156 3.384744 41 O 5.630620 7.070184 2.789576 3.125561 4.050069 42 H 5.336183 7.001282 3.638099 3.940079 4.894371 16 17 18 19 20 16 C 0.000000 17 C 2.403133 0.000000 18 C 1.388597 1.388492 0.000000 19 H 2.141618 3.857772 3.384241 0.000000 20 H 3.856021 2.138878 3.381716 4.283996 0.000000 21 H 1.082913 3.385005 2.145752 2.464287 4.938915 22 H 3.385660 1.082815 2.146720 4.940575 2.459601 23 H 2.146853 2.146434 1.082943 4.278019 4.274995 24 H 8.869001 7.806510 8.812414 8.254793 6.042545 25 H 8.784676 7.644708 8.597819 8.478767 6.199085 26 C 9.056727 8.732700 9.390998 7.972541 7.295595 27 C 9.482371 8.826797 9.606205 8.706125 7.370554 28 H 6.113392 5.647709 5.750600 6.939568 6.186981 29 H 8.129669 7.244671 7.945778 8.068678 6.383225 30 H 4.115101 3.913188 4.338865 3.788122 3.378351 31 H 9.769735 9.623868 10.192111 8.581769 8.278566 32 H 9.245717 8.864345 9.591338 8.057281 7.250258 33 H 9.596545 9.014338 9.709288 8.925730 7.762681 34 H 7.651810 7.667641 8.079196 6.671387 6.698082 35 H 7.248148 7.339934 7.800252 5.929929 6.124384 36 H 7.949644 7.140804 7.597276 8.401523 6.978354 37 H 3.764692 3.738288 3.682559 4.464971 4.416902 38 H 10.495970 9.747427 10.587887 9.700937 8.186626 39 O 5.220513 4.571274 5.419773 4.389699 2.822074 40 H 5.282000 4.626969 5.445447 4.558241 3.041329 41 O 4.490689 5.178994 5.358472 2.704294 4.382049 42 H 5.313665 6.057265 6.232284 3.387938 5.155101 21 22 23 24 25 21 H 0.000000 22 H 4.281033 0.000000 23 H 2.472917 2.474027 0.000000 24 H 9.793104 8.017880 9.700015 0.000000 25 H 9.668266 7.749121 9.362351 1.752161 0.000000 26 C 9.774532 9.230587 10.319178 2.862656 3.423398 27 C 10.263880 9.159234 10.464949 2.166553 2.211106 28 H 6.522783 5.722131 5.903576 7.456309 6.198963 29 H 8.868432 7.371855 8.564153 3.804820 2.249035 30 H 4.886285 4.577721 5.217910 5.105362 4.881811 31 H 10.413789 10.165139 11.109469 3.870815 4.302193 32 H 10.007280 9.368989 10.569076 2.726059 3.812381 33 H 10.319077 9.332822 10.503052 3.049160 2.450792 34 H 8.235659 8.257889 8.931053 4.105062 3.969347 35 H 7.884583 8.031075 8.771239 3.970834 4.524068 36 H 8.527370 7.134965 7.932210 6.157740 4.580304 37 H 4.251296 4.205900 4.118974 7.038755 6.307463 38 H 11.301483 10.032481 11.451185 2.434010 2.689084 39 O 6.165409 5.165288 6.464158 5.521440 6.415359 40 H 6.201968 5.186887 6.448996 6.383225 7.288654 41 O 5.077705 6.134449 6.403367 7.026305 7.787658 42 H 5.835518 7.007283 7.275866 6.948852 7.816341 26 27 28 29 30 26 C 0.000000 27 C 1.529697 0.000000 28 H 7.656308 7.263480 0.000000 29 H 4.251114 3.310742 4.273444 0.000000 30 H 5.131550 5.408617 4.272949 4.289365 0.000000 31 H 1.090847 2.185803 8.217457 4.884191 5.895402 32 H 1.093722 2.155717 8.426682 5.042636 5.500116 33 H 2.149884 1.093688 6.732803 2.775920 5.482286 34 H 2.179003 2.865143 5.998849 3.607762 3.774492 35 H 2.200950 3.416340 7.039960 4.820577 3.713624 36 H 6.503360 5.716816 2.470449 2.455629 4.934951 37 H 7.109076 7.138897 2.480479 4.944321 2.454033 38 H 2.186977 1.091023 8.215466 4.094085 6.448826 39 O 6.368554 6.881753 8.117440 7.207874 4.154693 40 H 7.310214 7.820429 8.760805 8.085737 4.911969 41 O 6.760895 7.699079 8.344265 8.069994 4.233519 42 H 6.377553 7.459870 8.766599 8.174847 4.596710 31 32 33 34 35 31 H 0.000000 32 H 1.760555 0.000000 33 H 2.474530 3.050551 0.000000 34 H 2.448058 3.061057 2.715318 0.000000 35 H 2.678943 2.434203 3.800268 1.768002 0.000000 36 H 7.021642 7.356602 5.032514 5.281692 6.622862 37 H 7.756497 7.677114 6.903060 5.395660 5.866951 38 H 2.585032 2.482999 1.762856 3.875531 4.294526 39 O 7.283776 5.961092 7.564988 6.301357 5.055762 40 H 8.217228 6.863867 8.515187 7.244106 5.974632 41 O 7.398588 6.505248 8.214312 6.147319 4.796084 42 H 6.919433 6.071266 8.003275 5.879104 4.393277 36 37 38 39 40 36 H 0.000000 37 H 4.283591 0.000000 38 H 6.500618 8.189350 0.000000 39 O 8.520347 6.166684 7.571765 0.000000 40 H 9.298939 6.735164 8.483953 0.960091 0.000000 41 O 9.147586 6.047495 8.532452 2.712841 2.950720 42 H 9.411151 6.553570 8.253844 3.210470 3.547671 41 42 41 O 0.000000 42 H 0.959781 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3497559 0.1838883 0.1348250 Leave Link 202 at Wed Feb 28 05:08:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1962.8581254033 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029772448 Hartrees. Nuclear repulsion after empirical dispersion term = 1962.8551481584 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3673 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 240 GePol: Fraction of low-weight points (<1% of avg) = 6.53% GePol: Cavity surface area = 409.518 Ang**2 GePol: Cavity volume = 511.794 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157786123 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1962.8393695462 Hartrees. Leave Link 301 at Wed Feb 28 05:08:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43522 LenP2D= 93520. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.31D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 05:08:27 2018, MaxMem= 3087007744 cpu: 33.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 05:08:27 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000174 -0.000017 0.000071 Rot= 1.000000 -0.000003 0.000015 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45642081112 Leave Link 401 at Wed Feb 28 05:08:35 2018, MaxMem= 3087007744 cpu: 97.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 2571. Iteration 1 A*A^-1 deviation from orthogonality is 5.58D-15 for 3508 1877. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1966. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-14 for 1565 1477. E= -1479.01765699921 DIIS: error= 1.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01765699921 IErMin= 1 ErrMin= 1.98D-04 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 4.85D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.699 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=1.55D-03 OVMax= 1.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -1479.01770711996 Delta-E= -0.000050120750 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01770711996 IErMin= 2 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 4.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-01 0.109D+01 Coeff: -0.950D-01 0.109D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=1.76D-04 DE=-5.01D-05 OVMax= 4.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.91D-06 CP: 1.00D+00 1.09D+00 E= -1479.01770904928 Delta-E= -0.000001929319 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01770904928 IErMin= 3 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-01 0.448D+00 0.605D+00 Coeff: -0.528D-01 0.448D+00 0.605D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=6.25D-05 DE=-1.93D-06 OVMax= 2.73D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.10D+00 9.05D-01 E= -1479.01770945722 Delta-E= -0.000000407937 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01770945722 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 4.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03-0.774D-01 0.270D+00 0.808D+00 Coeff: -0.221D-03-0.774D-01 0.270D+00 0.808D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=2.52D-05 DE=-4.08D-07 OVMax= 7.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.10D+00 1.03D+00 9.40D-01 E= -1479.01770954604 Delta-E= -0.000000088822 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01770954604 IErMin= 5 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 7.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.491D-01 0.752D-01 0.306D+00 0.665D+00 Coeff: 0.223D-02-0.491D-01 0.752D-01 0.306D+00 0.665D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=6.81D-06 DE=-8.88D-08 OVMax= 1.98D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.92D-08 CP: 1.00D+00 1.10D+00 1.05D+00 9.62D-01 9.43D-01 E= -1479.01770954987 Delta-E= -0.000000003837 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01770954987 IErMin= 6 ErrMin= 5.71D-07 ErrMax= 5.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-03-0.803D-02-0.567D-02 0.115D-01 0.262D+00 0.740D+00 Coeff: 0.778D-03-0.803D-02-0.567D-02 0.115D-01 0.262D+00 0.740D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=2.50D-06 DE=-3.84D-09 OVMax= 6.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 1.00D+00 1.10D+00 1.05D+00 9.74D-01 1.02D+00 CP: 9.89D-01 E= -1479.01770955043 Delta-E= -0.000000000557 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01770955043 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 4.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-06 0.253D-02-0.971D-02-0.288D-01 0.161D-01 0.233D+00 Coeff-Com: 0.787D+00 Coeff: -0.540D-06 0.253D-02-0.971D-02-0.288D-01 0.161D-01 0.233D+00 Coeff: 0.787D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=7.70D-07 DE=-5.57D-10 OVMax= 2.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.10D+00 1.05D+00 9.77D-01 1.04D+00 CP: 1.04D+00 9.44D-01 E= -1479.01770955038 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 9.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.01770955043 IErMin= 8 ErrMin= 9.45D-08 ErrMax= 9.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-12 BMatP= 3.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-04 0.206D-02-0.425D-02-0.158D-01-0.205D-01 0.348D-01 Coeff-Com: 0.374D+00 0.629D+00 Coeff: -0.784D-04 0.206D-02-0.425D-02-0.158D-01-0.205D-01 0.348D-01 Coeff: 0.374D+00 0.629D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=2.77D-07 DE= 5.32D-11 OVMax= 7.04D-07 Error on total polarization charges = 0.00913 SCF Done: E(RM062X) = -1479.01770955 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0034 KE= 1.473979139626D+03 PE=-7.405769658689D+03 EE= 2.489933439967D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.90 (included in total energy above) Leave Link 502 at Wed Feb 28 05:23:14 2018, MaxMem= 3087007744 cpu: 10470.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 05:23:14 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62626265D+02 Leave Link 801 at Wed Feb 28 05:23:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 05:23:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 05:23:14 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 05:23:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 05:23:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43522 LenP2D= 93520. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 05:23:37 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 05:23:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 05:27:50 2018, MaxMem= 3087007744 cpu: 3030.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.61366738D-01-2.43125558D-01 1.12632498D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001196901 0.006682561 -0.003540594 2 6 0.001709933 -0.000850111 -0.000176805 3 6 0.001132612 -0.001249212 0.001001163 4 6 0.001818561 -0.001300480 0.000104030 5 6 0.000503487 -0.000118421 0.001192652 6 6 0.001029333 -0.000639806 0.000193288 7 6 0.000447090 0.000317099 0.001074372 8 8 -0.008213853 -0.002787912 -0.005079053 9 14 -0.009287215 0.004444443 -0.000377452 10 1 -0.000747802 -0.000286353 -0.000364699 11 6 0.002596687 0.000499602 0.002089676 12 6 0.003267552 -0.001539160 0.001481314 13 6 -0.000870845 0.000698213 0.000293727 14 6 -0.000179320 -0.000169679 0.000201361 15 6 0.000169851 0.000164372 0.000172966 16 6 0.000023270 -0.000220033 0.000164214 17 6 0.000288752 -0.000006196 0.000172874 18 6 -0.000055891 0.000044680 -0.000219091 19 1 0.000000652 -0.000009794 -0.000005099 20 1 0.000021131 -0.000008328 0.000000088 21 1 0.000012669 -0.000012056 0.000033493 22 1 0.000028581 -0.000015592 0.000037079 23 1 -0.000026633 0.000021126 -0.000030251 24 1 0.000587547 0.000018500 0.000231634 25 1 0.000249541 -0.000368250 0.000290830 26 6 0.000942940 -0.000333308 0.000412468 27 6 0.002013739 -0.001820471 -0.000030034 28 1 0.000001487 0.000128091 0.000090209 29 1 0.000133993 -0.000101698 0.000169682 30 1 0.000154527 -0.000098288 -0.000007239 31 1 -0.000031388 -0.000039594 -0.000051818 32 1 0.000020289 0.000051834 0.000094833 33 1 0.000211771 -0.000245214 -0.000084225 34 1 0.000516881 0.000307170 0.000338029 35 1 0.000203804 -0.000309931 0.000393426 36 1 0.000036217 0.000059215 0.000116893 37 1 0.000056577 -0.000031525 -0.000049925 38 1 0.000125777 -0.000124373 -0.000048654 39 8 0.001387148 0.000645643 -0.000844282 40 1 0.000596805 0.000533767 0.000197185 41 8 -0.002300286 -0.002322916 0.000637775 42 1 0.000227127 0.000392386 -0.000276041 ------------------------------------------------------------------- Cartesian Forces: Max 0.009287215 RMS 0.001636727 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 05:27:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 300 Point Number: 25 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.996738 -0.417187 -1.058375 2 6 1.944386 -0.536742 0.757680 3 6 3.078062 -0.594069 1.561418 4 6 0.684236 -0.501268 1.364139 5 6 2.957725 -0.632698 2.942892 6 6 0.564791 -0.546156 2.744301 7 6 1.702827 -0.613896 3.535924 8 8 -0.764781 -0.412229 -1.521131 9 14 -2.081039 0.513053 -1.466837 10 1 0.124978 0.011652 -1.585486 11 6 1.979151 -2.152092 -1.730223 12 6 3.714481 -0.060203 -1.617073 13 6 -2.599002 0.985372 0.253389 14 6 -3.528843 0.230936 0.972960 15 6 -2.046430 2.111475 0.870694 16 6 -3.893348 0.586821 2.264846 17 6 -2.406039 2.471599 2.162041 18 6 -3.331007 1.707694 2.861180 19 1 -3.981866 -0.638318 0.510500 20 1 -1.324635 2.717316 0.333110 21 1 -4.620030 -0.006821 2.805422 22 1 -1.966661 3.347773 2.622207 23 1 -3.616090 1.987955 3.867633 24 1 3.616700 0.635402 -2.452782 25 1 4.316064 0.438794 -0.858322 26 6 3.138067 -2.173134 -2.731770 27 6 4.290350 -1.392752 -2.096776 28 1 1.614210 -0.646168 4.614336 29 1 4.064241 -0.613928 1.113103 30 1 -0.206648 -0.442764 0.754130 31 1 3.427447 -3.194000 -2.984829 32 1 2.833324 -1.680190 -3.659329 33 1 4.670789 -1.955977 -1.239923 34 1 2.135383 -2.877113 -0.929800 35 1 1.012313 -2.350473 -2.189640 36 1 3.847261 -0.680866 3.558211 37 1 -0.418113 -0.520078 3.197813 38 1 5.119393 -1.249193 -2.791334 39 8 -1.762579 1.873582 -2.324035 40 1 -2.494507 2.478928 -2.464076 41 8 -3.334432 -0.325737 -2.096477 42 1 -3.130568 -0.999626 -2.748775 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 2.78546 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. Point Number 26 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 05:27:50 2018, MaxMem= 3087007744 cpu: 1.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.997328 -0.414439 -1.059799 2 6 0 1.946256 -0.537580 0.757493 3 6 0 3.079303 -0.595402 1.562478 4 6 0 0.686200 -0.502669 1.364216 5 6 0 2.958300 -0.632858 2.944148 6 6 0 0.565916 -0.546876 2.744468 7 6 0 1.703337 -0.613542 3.537035 8 8 0 -0.771471 -0.414516 -1.525305 9 14 0 -2.085353 0.515041 -1.467087 10 1 0 0.116982 0.008660 -1.590235 11 6 0 1.981974 -2.151510 -1.727931 12 6 0 3.718049 -0.061872 -1.615434 13 6 0 -2.599999 0.986156 0.253663 14 6 0 -3.529071 0.230790 0.973186 15 6 0 -2.046294 2.111671 0.870880 16 6 0 -3.893318 0.586590 2.265056 17 6 0 -2.405729 2.471583 2.162256 18 6 0 -3.331068 1.707746 2.860987 19 1 0 -3.981900 -0.638415 0.510471 20 1 0 -1.324392 2.717230 0.333137 21 1 0 -4.619836 -0.007000 2.805892 22 1 0 -1.966255 3.347544 2.622715 23 1 0 -3.616413 1.988218 3.867302 24 1 0 3.624286 0.635774 -2.449880 25 1 0 4.319393 0.434061 -0.854472 26 6 0 3.139083 -2.173487 -2.731293 27 6 0 4.292535 -1.394721 -2.096775 28 1 0 1.614249 -0.644494 4.615453 29 1 0 4.065980 -0.615269 1.115241 30 1 0 -0.204664 -0.444068 0.754001 31 1 0 3.427022 -3.194514 -2.985437 32 1 0 2.833594 -1.679530 -3.658096 33 1 0 4.673497 -1.959148 -1.240958 34 1 0 2.142072 -2.873291 -0.925318 35 1 0 1.014771 -2.354416 -2.184602 36 1 0 3.847744 -0.680189 3.559688 37 1 0 -0.417367 -0.520564 3.197152 38 1 0 5.121038 -1.250846 -2.791918 39 8 0 -1.761445 1.874047 -2.324694 40 1 0 -2.487908 2.486639 -2.461400 41 8 0 -3.336482 -0.327479 -2.095919 42 1 0 -3.127853 -0.995402 -2.752923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.822176 0.000000 3 C 2.842491 1.391093 0.000000 4 C 2.757298 1.398954 2.403092 0.000000 5 C 4.123442 2.411383 1.387464 2.770482 0.000000 6 C 4.066808 2.419399 2.777872 1.386188 2.402242 7 C 4.610527 2.791170 2.406758 2.401667 1.388099 8 O 2.807658 3.551388 4.939189 3.237577 5.825365 9 Si 4.206911 4.723414 6.089747 4.090662 6.798169 10 H 1.999019 3.025963 4.368047 3.051925 5.389366 11 C 1.861197 2.963677 3.801631 3.736185 5.008776 12 C 1.842257 2.999388 3.285083 4.273724 4.657578 13 C 4.982195 4.821209 6.038941 3.774790 6.383934 14 C 5.923719 5.533184 6.685842 4.296438 6.834952 15 C 5.143892 4.792895 5.837662 3.813748 6.072630 16 C 6.837868 6.134911 7.106910 4.792702 6.992345 17 C 6.172332 5.474321 6.312821 4.363837 6.246737 18 C 6.947520 6.108709 6.934225 4.823350 6.711296 19 H 6.186040 5.934158 7.139269 4.747470 7.354535 20 H 4.772992 4.633682 5.646003 3.933619 6.031743 21 H 7.674401 6.898625 7.821064 5.520701 7.605193 22 H 6.589645 5.820737 6.490654 4.841847 6.340202 23 H 7.846221 6.855206 7.537899 5.566187 7.137864 24 H 2.383749 3.805231 4.232236 4.947295 5.581084 25 H 2.480745 3.028910 2.905042 4.358914 4.173777 26 C 2.681743 4.033690 4.574975 5.057811 5.883609 27 C 2.702637 3.792962 3.937128 5.077387 5.269869 28 H 5.692817 3.873695 3.386658 3.384071 2.144731 29 H 3.008398 2.151104 1.083488 3.390808 2.138262 30 H 2.852984 2.152955 3.385407 1.081405 3.851847 31 H 3.671637 4.823017 5.249745 5.803241 6.476246 32 H 3.008479 4.646381 5.337612 5.587479 6.685859 33 H 3.095290 3.667766 3.501501 4.980642 4.713392 34 H 2.466777 2.885437 3.500901 3.602968 4.545167 35 H 2.448287 3.581129 4.625693 4.016345 5.748491 36 H 4.983405 3.389437 2.141620 3.853176 1.082700 37 H 4.895268 3.396902 3.860630 2.139588 3.386997 38 H 3.668429 4.815216 4.853767 6.123806 6.161315 39 O 4.578810 5.390999 6.681402 5.024720 7.504750 40 H 5.522507 6.258513 7.528905 5.800540 8.283260 41 O 5.434210 6.007781 7.390396 5.308974 8.069685 42 H 5.428782 6.187020 7.570435 5.633882 8.344419 6 7 8 9 10 6 C 0.000000 7 C 1.387925 0.000000 8 O 4.476279 5.638401 0.000000 9 Si 5.088623 6.377233 1.610512 0.000000 10 H 4.393155 5.403013 0.986227 2.263155 0.000000 11 C 4.958066 5.492071 3.261850 4.870491 2.857182 12 C 5.401843 5.559796 4.504250 5.833893 3.601845 13 C 4.310141 5.644313 2.910348 1.856823 3.425996 14 C 4.528921 5.887641 3.776670 2.849570 4.462530 15 C 4.171551 5.347420 3.707896 2.831403 3.893521 16 C 4.625943 5.863514 5.011484 4.147619 5.592833 17 C 4.275598 5.319064 4.959684 4.135557 5.148908 18 C 4.503707 5.584860 5.504097 4.659031 5.881268 19 H 5.067716 6.440701 3.808066 2.972891 4.651076 20 H 4.476848 5.525048 3.683390 2.944402 3.621225 21 H 5.214141 6.394137 5.808205 4.995445 6.462478 22 H 4.646850 5.476503 5.725964 4.976318 5.765151 23 H 5.017901 5.931103 6.553398 5.741959 6.902289 24 H 6.142763 6.410459 4.613093 5.794863 3.665166 25 H 5.291805 5.217907 5.204517 6.434488 4.287490 26 C 6.265062 6.617153 4.454303 6.010085 3.898316 27 C 6.167995 6.249319 5.189561 6.687388 4.434107 28 H 2.146886 1.082535 6.591924 7.213104 6.417085 29 H 3.861283 3.383366 5.514864 6.766456 4.827367 30 H 2.136895 3.378530 2.348910 3.064329 2.409120 31 H 6.930203 7.223236 5.242873 6.815604 4.812824 32 H 6.886080 7.360959 4.375564 5.814870 3.808677 33 H 5.894943 5.784610 5.666958 7.201027 4.975549 34 H 4.622100 5.021110 3.859312 5.444761 3.584515 35 H 5.269193 6.020124 2.718188 4.284784 2.596810 36 H 3.384192 2.145562 6.874946 7.867571 6.396468 37 H 1.082803 2.149780 4.736901 5.060610 4.846099 38 H 7.203907 7.220974 6.084851 7.536949 5.298204 39 O 6.080615 7.249323 2.618510 1.639301 2.747287 40 H 6.754932 7.947256 3.498447 2.244529 3.699292 41 O 6.221430 7.563847 2.629155 1.634195 3.506440 42 H 6.638254 7.940390 2.719745 2.240897 3.590118 11 12 13 14 15 11 C 0.000000 12 C 2.719044 0.000000 13 C 5.896282 6.671553 0.000000 14 C 6.583541 7.701127 1.396949 0.000000 15 C 6.415253 6.643319 1.397973 2.397250 0.000000 16 C 7.613159 8.568058 2.424465 1.388596 2.771479 17 C 7.467160 7.628237 2.426306 2.774336 1.387942 18 C 8.011269 8.535803 2.802372 2.405077 2.402982 19 H 6.547343 8.008813 2.148216 1.083825 3.382223 20 H 6.235759 6.078368 2.151768 3.384177 1.084902 21 H 8.290860 9.437767 3.402936 2.145955 3.854368 22 H 8.047126 7.867486 3.404437 3.857135 2.145394 23 H 8.932296 9.383901 3.885307 3.387047 3.385123 24 H 3.314718 1.091697 6.795119 7.940523 6.735072 25 H 3.593277 1.089324 7.029279 8.061020 6.805379 26 C 1.531705 2.457490 7.199331 7.997999 7.630619 27 C 2.459161 1.529120 7.661603 8.558299 7.828314 28 H 6.530302 6.602225 6.280456 6.362859 5.917587 29 H 3.845354 2.807826 6.909571 7.643351 6.697448 30 H 3.722463 4.598692 2.834345 3.399288 3.152311 31 H 2.181133 3.431479 8.018401 8.705781 8.543065 32 H 2.161842 2.751645 7.206364 8.098248 7.661471 33 H 2.741977 2.157027 7.988270 8.773847 8.135540 34 H 1.091231 3.296064 6.226763 6.738064 6.754153 35 H 1.088669 3.589905 5.492824 6.107488 6.217074 36 H 5.796964 5.213542 7.435045 7.870024 7.054349 37 H 5.716053 6.361843 3.962097 3.897853 3.872157 38 H 3.434674 2.183151 8.596171 9.549641 8.723144 39 O 5.529415 5.854544 2.852972 4.086662 3.217033 40 H 6.483074 6.761987 3.104123 4.239015 3.382265 41 O 5.634579 7.075862 2.790803 3.125405 4.051658 42 H 5.338308 7.002267 3.639336 3.943148 4.894448 16 17 18 19 20 16 C 0.000000 17 C 2.403475 0.000000 18 C 1.388614 1.388497 0.000000 19 H 2.141740 3.858082 3.384224 0.000000 20 H 3.856335 2.138997 3.381691 4.284174 0.000000 21 H 1.082903 3.385249 2.145766 2.464671 4.939220 22 H 3.385906 1.082805 2.146724 4.940877 2.459970 23 H 2.146725 2.146294 1.082939 4.277977 4.274943 24 H 8.873974 7.810447 8.816540 8.260829 6.047070 25 H 8.786544 7.647184 8.599795 8.480846 6.202870 26 C 9.057383 8.733180 9.391507 7.973323 7.296057 27 C 9.484691 8.829179 9.608539 8.708387 7.373092 28 H 6.113365 5.646976 5.750421 6.940302 6.186682 29 H 8.131234 7.246235 7.947349 8.070605 6.385402 30 H 4.117246 3.915213 4.340979 3.790065 3.380049 31 H 9.769944 9.624156 10.192379 8.581791 8.278743 32 H 9.245020 8.863338 9.590367 8.056789 7.249158 33 H 9.600169 9.018242 9.713142 8.929039 7.766657 34 H 7.653444 7.667026 8.079435 6.675268 6.697314 35 H 7.248331 7.340658 7.800348 5.930834 6.126360 36 H 7.950147 7.140897 7.597747 8.402547 6.978831 37 H 3.765213 3.738654 3.683480 4.465203 4.416853 38 H 10.497989 9.749489 10.589933 9.702800 8.188722 39 O 5.221900 4.572185 5.420577 4.391019 2.822417 40 H 5.284387 4.624411 5.444758 4.563988 3.035848 41 O 4.490400 5.180068 5.358459 2.703057 4.383956 42 H 5.316837 6.058089 6.234123 3.392135 5.153628 21 22 23 24 25 21 H 0.000000 22 H 4.281122 0.000000 23 H 2.472720 2.473819 0.000000 24 H 9.798053 8.021164 9.703794 0.000000 25 H 9.669675 7.751683 9.364165 1.751910 0.000000 26 C 9.775219 9.231016 10.319785 2.864709 3.422702 27 C 10.266074 9.161611 10.467375 2.166598 2.210990 28 H 6.522632 5.720785 5.903451 7.456425 6.196868 29 H 8.869707 7.373210 8.565696 3.803984 2.246127 30 H 4.888254 4.579478 5.220028 5.108010 4.881126 31 H 10.414012 10.165496 11.109937 3.872575 4.301615 32 H 10.006704 9.367957 10.568188 2.728665 3.812502 33 H 10.322495 9.336769 10.507075 3.048927 2.449941 34 H 8.237776 8.256251 8.931049 4.103021 3.960344 35 H 7.884427 8.031759 8.771081 3.977584 4.523867 36 H 8.527679 7.134643 7.932759 6.156021 4.576988 37 H 4.251773 4.206101 4.120314 7.039961 6.305860 38 H 11.303417 10.034598 11.453375 2.432404 2.689840 39 O 6.166981 5.166237 6.464886 5.527666 6.419634 40 H 6.205458 5.182809 6.447822 6.386294 7.289351 41 O 5.077150 6.135864 6.403188 7.036010 7.793174 42 H 5.839810 7.007709 7.277916 6.952982 7.817222 26 27 28 29 30 26 C 0.000000 27 C 1.529556 0.000000 28 H 7.657520 7.265677 0.000000 29 H 4.252412 3.312992 4.273561 0.000000 30 H 5.130185 5.408832 4.273105 4.289313 0.000000 31 H 1.090868 2.185884 8.219628 4.886341 5.893851 32 H 1.093746 2.155771 8.426727 5.043429 5.497634 33 H 2.149759 1.093678 6.736829 2.779705 5.483774 34 H 2.178371 2.860589 5.995522 3.600551 3.772056 35 H 2.200979 3.416499 7.037326 4.819074 3.711042 36 H 6.504504 5.718738 2.470712 2.455027 4.934536 37 H 7.108231 7.139537 2.480807 4.944060 2.453585 38 H 2.187027 1.091027 8.217930 4.096706 6.448839 39 O 6.368911 6.883856 8.118128 7.210322 4.156392 40 H 7.311131 7.821273 8.758626 8.085026 4.913354 41 O 6.763460 7.703305 8.345823 8.074084 4.236027 42 H 6.376742 7.460037 8.769472 8.176701 4.598644 31 32 33 34 35 31 H 0.000000 32 H 1.760625 0.000000 33 H 2.474476 3.050571 0.000000 34 H 2.449157 3.061265 2.709870 0.000000 35 H 2.676949 2.436140 3.799076 1.768003 0.000000 36 H 7.024065 7.356874 5.036249 5.275822 6.620093 37 H 7.755884 7.675049 6.905305 5.392663 5.863216 38 H 2.585534 2.483230 1.762799 3.871790 4.295128 39 O 7.283342 5.959888 7.568113 6.303405 5.060326 40 H 8.218060 6.863486 8.517055 7.247421 5.981738 41 O 7.399738 6.506788 8.219067 6.153537 4.801014 42 H 6.917842 6.068462 8.004743 5.885467 4.396731 36 37 38 39 40 36 H 0.000000 37 H 4.283467 0.000000 38 H 6.503062 8.190006 0.000000 39 O 8.521330 6.166968 7.573098 0.000000 40 H 9.296385 6.734212 8.483754 0.960055 0.000000 41 O 9.150049 6.047736 8.536197 2.716578 2.961911 42 H 9.413149 6.555578 8.252937 3.206898 3.552341 41 42 41 O 0.000000 42 H 0.959845 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3495328 0.1837525 0.1347337 Leave Link 202 at Wed Feb 28 05:27:51 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1962.3212337365 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029761075 Hartrees. Nuclear repulsion after empirical dispersion term = 1962.3182576291 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3671 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 238 GePol: Fraction of low-weight points (<1% of avg) = 6.48% GePol: Cavity surface area = 409.714 Ang**2 GePol: Cavity volume = 511.989 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157820067 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1962.3024756224 Hartrees. Leave Link 301 at Wed Feb 28 05:27:51 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43516 LenP2D= 93509. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.32D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 05:27:54 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 05:27:54 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000168 -0.000020 0.000081 Rot= 1.000000 -0.000004 0.000014 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45679075382 Leave Link 401 at Wed Feb 28 05:28:02 2018, MaxMem= 3087007744 cpu: 94.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 2183. Iteration 1 A*A^-1 deviation from orthogonality is 7.66D-15 for 1753 566. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 7.60D-14 for 1503 1476. E= -1479.01814763576 DIIS: error= 1.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01814763576 IErMin= 1 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 4.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.700 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=1.47D-03 OVMax= 1.52D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -1479.01819849023 Delta-E= -0.000050854473 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01819849023 IErMin= 2 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 4.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-01 0.109D+01 Coeff: -0.944D-01 0.109D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=2.06D-04 DE=-5.09D-05 OVMax= 5.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.91D-06 CP: 1.00D+00 1.09D+00 E= -1479.01820047464 Delta-E= -0.000001984410 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01820047464 IErMin= 3 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.466D+00 0.590D+00 Coeff: -0.557D-01 0.466D+00 0.590D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=6.59D-05 DE=-1.98D-06 OVMax= 2.50D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.10D+00 9.01D-01 E= -1479.01820092904 Delta-E= -0.000000454393 Rises=F Damp=F DIIS: error= 8.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01820092904 IErMin= 4 ErrMin= 8.96D-06 ErrMax= 8.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-08 BMatP= 5.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02-0.675D-01 0.242D+00 0.827D+00 Coeff: -0.146D-02-0.675D-01 0.242D+00 0.827D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=2.19D-05 DE=-4.54D-07 OVMax= 7.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 1.10D+00 1.02D+00 9.65D-01 E= -1479.01820100823 Delta-E= -0.000000079193 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01820100823 IErMin= 5 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-09 BMatP= 7.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.463D-01 0.599D-01 0.299D+00 0.685D+00 Coeff: 0.208D-02-0.463D-01 0.599D-01 0.299D+00 0.685D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=8.54D-06 DE=-7.92D-08 OVMax= 2.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.63D-08 CP: 1.00D+00 1.10D+00 1.04D+00 9.92D-01 9.15D-01 E= -1479.01820101207 Delta-E= -0.000000003839 Rises=F Damp=F DIIS: error= 7.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01820101207 IErMin= 6 ErrMin= 7.87D-07 ErrMax= 7.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 3.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-03-0.108D-01-0.348D-02 0.252D-01 0.302D+00 0.686D+00 Coeff: 0.966D-03-0.108D-01-0.348D-02 0.252D-01 0.302D+00 0.686D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=3.29D-06 DE=-3.84D-09 OVMax= 7.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.10D+00 1.04D+00 1.01D+00 9.86D-01 CP: 9.57D-01 E= -1479.01820101279 Delta-E= -0.000000000718 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01820101279 IErMin= 7 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-11 BMatP= 6.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-04 0.171D-02-0.793D-02-0.263D-01 0.235D-01 0.220D+00 Coeff-Com: 0.789D+00 Coeff: 0.567D-04 0.171D-02-0.793D-02-0.263D-01 0.235D-01 0.220D+00 Coeff: 0.789D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=7.73D-07 DE=-7.18D-10 OVMax= 2.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.10D+00 1.04D+00 1.01D+00 1.01D+00 CP: 1.01D+00 9.30D-01 E= -1479.01820101284 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01820101284 IErMin= 8 ErrMin= 7.72D-08 ErrMax= 7.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-12 BMatP= 4.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-04 0.208D-02-0.366D-02-0.164D-01-0.237D-01 0.285D-01 Coeff-Com: 0.380D+00 0.633D+00 Coeff: -0.805D-04 0.208D-02-0.366D-02-0.164D-01-0.237D-01 0.285D-01 Coeff: 0.380D+00 0.633D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.70D-09 MaxDP=3.09D-07 DE=-5.23D-11 OVMax= 6.62D-07 Error on total polarization charges = 0.00913 SCF Done: E(RM062X) = -1479.01820101 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0034 KE= 1.473973693687D+03 PE=-7.404685842244D+03 EE= 2.489391471922D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.90 (included in total energy above) Leave Link 502 at Wed Feb 28 05:42:46 2018, MaxMem= 3087007744 cpu: 10540.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 05:42:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62250039D+02 Leave Link 801 at Wed Feb 28 05:42:46 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 05:42:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 05:42:47 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 05:42:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 05:42:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43516 LenP2D= 93509. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 05:43:09 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 05:43:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 05:47:23 2018, MaxMem= 3087007744 cpu: 3035.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.50235744D-01-2.21332176D-01 1.16350267D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001543256 0.006032501 -0.003067002 2 6 0.001631372 -0.000649058 -0.000154085 3 6 0.001101914 -0.001139973 0.000901331 4 6 0.001705111 -0.001209295 0.000035296 5 6 0.000526706 -0.000171528 0.001062121 6 6 0.000990404 -0.000652143 0.000110162 7 6 0.000463103 0.000310295 0.000919960 8 8 -0.007976505 -0.002789286 -0.004838013 9 14 -0.008690846 0.003861776 -0.000656486 10 1 -0.000348733 -0.000096669 -0.000366685 11 6 0.002449519 0.000528489 0.002025554 12 6 0.003135750 -0.001425834 0.001449913 13 6 -0.000907477 0.000710427 0.000193122 14 6 -0.000222824 -0.000088684 0.000195011 15 6 0.000082159 0.000184243 0.000158744 16 6 0.000032349 -0.000191859 0.000206275 17 6 0.000270528 -0.000021563 0.000209365 18 6 -0.000049851 0.000046899 -0.000131605 19 1 -0.000005412 -0.000003757 -0.000000350 20 1 0.000013812 -0.000004397 0.000002919 21 1 0.000016598 -0.000014477 0.000036982 22 1 0.000032182 -0.000018883 0.000039685 23 1 -0.000021844 0.000018347 -0.000019765 24 1 0.000551945 0.000023445 0.000220406 25 1 0.000233330 -0.000344525 0.000275710 26 6 0.000887518 -0.000295828 0.000445384 27 6 0.001909466 -0.001708623 0.000036472 28 1 0.000004458 0.000122231 0.000074793 29 1 0.000124840 -0.000098022 0.000150637 30 1 0.000141946 -0.000099274 -0.000014373 31 1 -0.000033405 -0.000037674 -0.000035783 32 1 0.000023256 0.000045922 0.000089386 33 1 0.000193202 -0.000227022 -0.000070861 34 1 0.000477782 0.000289635 0.000312542 35 1 0.000184075 -0.000270625 0.000375478 36 1 0.000037423 0.000040679 0.000102847 37 1 0.000055406 -0.000041731 -0.000049740 38 1 0.000119543 -0.000119579 -0.000037218 39 8 0.001167914 0.000591511 -0.000767805 40 1 0.000557088 0.000502083 0.000238603 41 8 -0.002562811 -0.001936810 0.000598112 42 1 0.000155752 0.000348639 -0.000257041 ------------------------------------------------------------------- Cartesian Forces: Max 0.008690846 RMS 0.001537931 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 05:47:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 300 Point Number: 26 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.997328 -0.414439 -1.059799 2 6 1.946256 -0.537580 0.757493 3 6 3.079303 -0.595402 1.562478 4 6 0.686200 -0.502669 1.364216 5 6 2.958300 -0.632858 2.944148 6 6 0.565916 -0.546876 2.744468 7 6 1.703337 -0.613542 3.537035 8 8 -0.771471 -0.414516 -1.525305 9 14 -2.085353 0.515041 -1.467087 10 1 0.116982 0.008660 -1.590235 11 6 1.981974 -2.151510 -1.727931 12 6 3.718049 -0.061872 -1.615434 13 6 -2.599999 0.986156 0.253663 14 6 -3.529071 0.230790 0.973186 15 6 -2.046294 2.111671 0.870880 16 6 -3.893318 0.586590 2.265056 17 6 -2.405729 2.471583 2.162256 18 6 -3.331068 1.707746 2.860987 19 1 -3.981900 -0.638415 0.510471 20 1 -1.324392 2.717230 0.333137 21 1 -4.619836 -0.007000 2.805892 22 1 -1.966255 3.347544 2.622715 23 1 -3.616413 1.988218 3.867302 24 1 3.624286 0.635774 -2.449880 25 1 4.319393 0.434061 -0.854472 26 6 3.139083 -2.173487 -2.731293 27 6 4.292535 -1.394721 -2.096775 28 1 1.614249 -0.644494 4.615453 29 1 4.065980 -0.615269 1.115241 30 1 -0.204664 -0.444068 0.754001 31 1 3.427022 -3.194514 -2.985437 32 1 2.833594 -1.679530 -3.658096 33 1 4.673497 -1.959148 -1.240958 34 1 2.142072 -2.873291 -0.925318 35 1 1.014771 -2.354416 -2.184602 36 1 3.847744 -0.680189 3.559688 37 1 -0.417367 -0.520564 3.197152 38 1 5.121038 -1.250846 -2.791918 39 8 -1.761445 1.874047 -2.324694 40 1 -2.487908 2.486639 -2.461400 41 8 -3.336482 -0.327479 -2.095919 42 1 -3.127853 -0.995402 -2.752923 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 2.89696 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. Point Number 27 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 05:47:23 2018, MaxMem= 3087007744 cpu: 1.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.998098 -0.411776 -1.061119 2 6 0 1.948159 -0.538241 0.757323 3 6 0 3.080600 -0.596699 1.563495 4 6 0 0.688167 -0.504057 1.364216 5 6 0 2.958943 -0.633096 2.945340 6 6 0 0.567075 -0.547660 2.744552 7 6 0 1.703900 -0.613185 3.538043 8 8 0 -0.778234 -0.416919 -1.529538 9 14 0 -2.089649 0.516876 -1.467490 10 1 0 0.110134 0.005889 -1.594847 11 6 0 1.984813 -2.150854 -1.725569 12 6 0 3.721705 -0.063505 -1.613730 13 6 0 -2.601098 0.987014 0.253838 14 6 0 -3.529359 0.230735 0.973410 15 6 0 -2.046242 2.111902 0.871060 16 6 0 -3.893273 0.586380 2.265320 17 6 0 -2.405414 2.471550 2.162523 18 6 0 -3.331118 1.707802 2.860878 19 1 0 -3.982023 -0.638427 0.510484 20 1 0 -1.324233 2.717206 0.333189 21 1 0 -4.619571 -0.007216 2.806428 22 1 0 -1.965771 3.347255 2.623290 23 1 0 -3.616677 1.988453 3.867081 24 1 0 3.631892 0.636185 -2.446902 25 1 0 4.322717 0.429405 -0.850547 26 6 0 3.140119 -2.173817 -2.730740 27 6 0 4.294756 -1.396690 -2.096685 28 1 0 1.614328 -0.642815 4.616458 29 1 0 4.067733 -0.616632 1.117259 30 1 0 -0.202686 -0.445471 0.753776 31 1 0 3.426564 -3.195042 -2.985851 32 1 0 2.833948 -1.678920 -3.656845 33 1 0 4.676151 -1.962279 -1.241850 34 1 0 2.148627 -2.869482 -0.920871 35 1 0 1.017187 -2.358009 -2.179466 36 1 0 3.848292 -0.679739 3.561082 37 1 0 -0.416578 -0.521226 3.196440 38 1 0 5.122739 -1.252521 -2.792377 39 8 0 -1.760418 1.874512 -2.325337 40 1 0 -2.481446 2.494379 -2.457968 41 8 0 -3.338896 -0.328996 -2.095380 42 1 0 -3.125965 -0.991281 -2.756821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.823518 0.000000 3 C 2.845102 1.391314 0.000000 4 C 2.758023 1.398953 2.402506 0.000000 5 C 4.126006 2.412074 1.387668 2.770023 0.000000 6 C 4.068099 2.420034 2.777609 1.386323 2.401801 7 C 4.612961 2.792433 2.407159 2.401904 1.388102 8 O 2.815575 3.560571 4.948714 3.245264 5.834188 9 Si 4.211557 4.729372 6.095769 4.095990 6.803220 10 H 2.005921 3.034323 4.377431 3.057814 5.397899 11 C 1.861736 2.960847 3.799222 3.733632 5.006986 12 C 1.843228 2.998788 3.284823 4.273711 4.657398 13 C 4.983807 4.824483 6.041940 3.778292 6.386156 14 C 5.924940 5.535452 6.687631 4.298857 6.836138 15 C 5.143827 4.794939 5.839563 3.816208 6.073676 16 C 6.838842 6.136868 7.108244 4.794854 6.993026 17 C 6.172225 5.476041 6.314217 4.365979 6.247236 18 C 6.948037 6.110681 6.935709 4.825657 6.712064 19 H 6.187339 5.936163 7.140814 4.749483 7.355649 20 H 4.772055 4.635340 5.647847 3.935646 6.032699 21 H 7.675620 6.900428 7.822085 5.522582 7.605584 22 H 6.589191 5.822178 6.491825 4.843682 6.340325 23 H 7.846908 6.857273 7.539433 5.568539 7.138691 24 H 2.384931 3.805428 4.231690 4.948767 5.580341 25 H 2.481084 3.026567 2.902299 4.357349 4.171037 26 C 2.682654 4.032674 4.575073 5.056563 5.884261 27 C 2.705011 3.793258 3.938410 5.077609 5.271573 28 H 5.695221 3.874959 3.387132 3.384391 2.144929 29 H 3.011758 2.151346 1.083492 3.390447 2.138122 30 H 2.852794 2.152848 3.385038 1.081521 3.851501 31 H 3.673102 4.822408 5.250488 5.802008 6.477751 32 H 3.007006 4.644421 5.337039 5.585314 6.685672 33 H 3.099788 3.669675 3.504361 4.982169 4.716788 34 H 2.466302 2.879446 3.493736 3.598583 4.539341 35 H 2.449635 3.578127 4.622731 4.012864 5.745379 36 H 4.985957 3.389925 2.141635 3.852723 1.082707 37 H 4.895860 3.397287 3.860370 2.139579 3.386696 38 H 3.669807 4.815446 4.855312 6.123961 6.163367 39 O 4.577314 5.392375 6.683214 5.026526 7.506031 40 H 5.519352 6.257498 7.527502 5.800531 8.280983 41 O 5.436916 6.011210 7.393846 5.311938 8.072429 42 H 5.428375 6.188795 7.572468 5.636305 8.346799 6 7 8 9 10 6 C 0.000000 7 C 1.387909 0.000000 8 O 4.482722 5.646227 0.000000 9 Si 5.092418 6.381490 1.611098 0.000000 10 H 4.398363 5.410167 0.986017 2.261941 0.000000 11 C 4.956026 5.490805 3.267933 4.876949 2.860603 12 C 5.401918 5.560076 4.514581 5.842095 3.612287 13 C 4.312331 5.646206 2.911063 1.856227 3.425058 14 C 4.530300 5.888679 3.775301 2.848269 4.460091 15 C 4.172849 5.348127 3.710209 2.831044 3.894349 16 C 4.627139 5.864054 5.011090 4.146295 5.591523 17 C 4.276690 5.319220 4.962085 4.134907 5.150272 18 C 4.505169 5.585422 5.505216 4.657716 5.881515 19 H 5.068884 6.441775 3.804605 2.971227 4.646861 20 H 4.477842 5.525594 3.686544 2.944446 3.622979 21 H 5.215094 6.394431 5.807265 4.994152 6.460767 22 H 4.647620 5.476161 5.729331 4.976030 5.767737 23 H 5.019534 5.931723 6.554851 5.740645 6.903068 24 H 6.143760 6.410744 4.625991 5.805989 3.677777 25 H 5.290014 5.215833 5.215073 6.442570 4.298744 26 C 6.264484 6.617849 4.459043 6.015489 3.901560 27 C 6.168795 6.251125 5.197772 6.694644 4.441861 28 H 2.147050 1.082534 6.599139 7.216561 6.423685 29 H 3.861016 3.383476 5.525288 6.773413 4.837937 30 H 2.136858 3.378659 2.354908 3.069327 2.411973 31 H 6.929850 7.224593 5.245868 6.819997 4.814515 32 H 6.884500 7.360652 4.377891 5.818642 3.809143 33 H 5.897207 5.788065 5.676373 7.209242 4.984656 34 H 4.618169 5.017028 3.866788 5.452449 3.588517 35 H 5.265541 6.017133 2.722824 4.292354 2.598564 36 H 3.383866 2.145548 6.883910 7.872584 6.405272 37 H 1.082808 2.149785 4.740943 5.062516 4.848887 38 H 7.204755 7.222979 6.092165 7.543516 5.305080 39 O 6.081769 7.250473 2.616991 1.639350 2.743052 40 H 6.753792 7.945201 3.498367 2.246123 3.695112 41 O 6.223292 7.566109 2.623909 1.634124 3.501213 42 H 6.640817 7.943290 2.710711 2.238495 3.580065 11 12 13 14 15 11 C 0.000000 12 C 2.717779 0.000000 13 C 5.898716 6.676019 0.000000 14 C 6.585025 7.704401 1.396929 0.000000 15 C 6.415838 6.646487 1.397927 2.397686 0.000000 16 C 7.613904 8.570721 2.424105 1.388505 2.771768 17 C 7.467126 7.630739 2.425947 2.774616 1.387886 18 C 8.011482 8.538264 2.801629 2.404903 2.402827 19 H 6.549084 8.011882 2.148227 1.083812 3.382539 20 H 6.235887 6.081475 2.151801 3.384524 1.084895 21 H 8.291687 9.440225 3.402711 2.145958 3.854650 22 H 8.046669 7.869752 3.404215 3.857409 2.145433 23 H 8.932430 9.386249 3.884560 3.386817 3.384915 24 H 3.316741 1.091700 6.802002 7.946473 6.740016 25 H 3.590152 1.089322 7.033477 8.063584 6.808698 26 C 1.531544 2.457513 7.201397 7.999033 7.631428 27 C 2.458114 1.529383 7.665494 8.561003 7.831091 28 H 6.529375 6.602414 6.281609 6.363364 5.917453 29 H 3.843704 2.807843 6.913065 7.645556 6.699717 30 H 3.720301 4.599112 2.838015 3.401801 3.154776 31 H 2.181120 3.431668 8.019843 8.706122 8.543479 32 H 2.161846 2.751726 7.206966 8.098007 7.660842 33 H 2.740956 2.157453 7.993357 8.777646 8.139650 34 H 1.091238 3.290613 6.229958 6.740858 6.754416 35 H 1.088686 3.591549 5.495646 6.108462 6.218554 36 H 5.795291 5.212911 7.437106 7.871134 7.055141 37 H 5.713890 6.361810 3.963057 3.898297 3.872540 38 H 3.433899 2.183086 8.599570 9.551964 8.725504 39 O 5.530828 5.857983 2.854214 4.088140 3.217919 40 H 6.485528 6.762736 3.104893 4.242235 3.379071 41 O 5.638955 7.081989 2.791962 3.125227 4.053233 42 H 5.341174 7.004142 3.640495 3.945970 4.894596 16 17 18 19 20 16 C 0.000000 17 C 2.403780 0.000000 18 C 1.388631 1.388502 0.000000 19 H 2.141839 3.858353 3.384202 0.000000 20 H 3.856620 2.139103 3.381670 4.284339 0.000000 21 H 1.082896 3.385467 2.145778 2.465006 4.939498 22 H 3.386124 1.082798 2.146725 4.941142 2.460304 23 H 2.146615 2.146173 1.082938 4.277934 4.274901 24 H 8.878942 7.814373 8.820679 8.266950 6.051671 25 H 8.788387 7.649620 8.601753 8.483005 6.206715 26 C 9.058029 8.733635 9.392021 7.974200 7.296589 27 C 9.487015 8.831557 9.610892 8.710761 7.375735 28 H 6.113300 5.646183 5.750208 6.941050 6.186379 29 H 8.132828 7.247832 7.948974 8.072622 6.387686 30 H 4.119455 3.917344 4.343218 3.792072 3.381906 31 H 9.770054 9.624343 10.192565 8.581830 8.278936 32 H 9.244409 8.862412 9.589506 8.056470 7.248224 33 H 9.603693 9.022037 9.716903 8.932370 7.770646 34 H 7.655021 7.666370 8.079650 6.679165 6.696604 35 H 7.248321 7.341097 7.800233 5.931685 6.128091 36 H 7.950716 7.141108 7.598326 8.403671 6.979509 37 H 3.765791 3.739139 3.684523 4.465478 4.416955 38 H 10.500015 9.751555 10.592002 9.704777 8.190931 39 O 5.223264 4.573113 5.421413 4.392297 2.822791 40 H 5.286129 4.621173 5.443415 4.569236 3.029744 41 O 4.490094 5.181137 5.358460 2.701830 4.385905 42 H 5.319744 6.058906 6.235839 3.395973 5.152405 21 22 23 24 25 21 H 0.000000 22 H 4.281200 0.000000 23 H 2.472544 2.473632 0.000000 24 H 9.802963 8.024373 9.707562 0.000000 25 H 9.671020 7.754126 9.365929 1.751669 0.000000 26 C 9.775847 9.231358 10.320370 2.866795 3.422050 27 C 10.268222 9.163916 10.469789 2.166707 2.210941 28 H 6.522400 5.719308 5.903267 7.456370 6.194608 29 H 8.870960 7.374530 8.567272 3.802992 2.243094 30 H 4.890227 4.581301 5.222259 5.110607 4.880424 31 H 10.414078 10.165696 11.110290 3.874393 4.301073 32 H 10.006170 9.366953 10.567386 2.731371 3.812712 33 H 10.325758 9.340534 10.510968 3.048712 2.449120 34 H 8.239771 8.254523 8.930999 4.101042 3.951489 35 H 7.884060 8.032094 8.770699 3.984144 4.523520 36 H 8.527984 7.134386 7.933389 6.154214 4.573593 37 H 4.252232 4.206382 4.121758 7.041094 6.304182 38 H 11.305309 10.036651 11.455553 2.430883 2.690653 39 O 6.168522 5.167209 6.465657 5.534007 6.424007 40 H 6.208335 5.178079 6.446003 6.389515 7.290031 41 O 5.076553 6.137274 6.403021 7.046065 7.799045 42 H 5.843714 7.008177 7.279815 6.957968 7.818893 26 27 28 29 30 26 C 0.000000 27 C 1.529425 0.000000 28 H 7.658545 7.267689 0.000000 29 H 4.253515 3.315036 4.273672 0.000000 30 H 5.128682 5.408968 4.273265 4.289277 0.000000 31 H 1.090886 2.185965 8.221506 4.888231 5.892063 32 H 1.093771 2.155856 8.426655 5.044080 5.495099 33 H 2.149636 1.093662 6.740587 2.783223 5.485096 34 H 2.177758 2.856138 5.992122 3.593365 3.769475 35 H 2.201061 3.416643 7.034419 4.817325 3.708072 36 H 6.505443 5.720460 2.470987 2.454466 4.934194 37 H 7.107222 7.140047 2.481091 4.943798 2.453180 38 H 2.187091 1.091022 8.220190 4.099103 6.448774 39 O 6.369347 6.886086 8.118766 7.212809 4.158099 40 H 7.312213 7.822267 8.755847 8.084082 4.914343 41 O 6.766438 7.707958 8.347555 8.078486 4.238758 42 H 6.376745 7.461047 8.772517 8.179128 4.600843 31 32 33 34 35 31 H 0.000000 32 H 1.760697 0.000000 33 H 2.474411 3.050607 0.000000 34 H 2.450154 3.061479 2.704519 0.000000 35 H 2.675066 2.438120 3.797861 1.768000 0.000000 36 H 7.026160 7.357018 5.039683 5.269889 6.617071 37 H 7.754982 7.672918 6.907310 5.389511 5.859165 38 H 2.586084 2.483483 1.762763 3.868132 4.295733 39 O 7.282956 5.958858 7.571283 6.305445 5.064643 40 H 8.219048 6.863464 8.518916 7.250603 5.988628 41 O 7.401258 6.508799 8.224178 6.160069 4.806186 42 H 6.916983 6.066584 8.006933 5.892340 4.400794 36 37 38 39 40 36 H 0.000000 37 H 4.283364 0.000000 38 H 6.505285 8.190528 0.000000 39 O 8.522426 6.167292 7.574584 0.000000 40 H 9.293523 6.732747 8.483792 0.960056 0.000000 41 O 9.152827 6.048161 8.540373 2.720280 2.972901 42 H 9.415583 6.557671 8.252916 3.203696 3.557323 41 42 41 O 0.000000 42 H 0.959931 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3493119 0.1836109 0.1346394 Leave Link 202 at Wed Feb 28 05:47:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1961.7711551415 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029749860 Hartrees. Nuclear repulsion after empirical dispersion term = 1961.7681801555 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3673 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 240 GePol: Fraction of low-weight points (<1% of avg) = 6.53% GePol: Cavity surface area = 409.917 Ang**2 GePol: Cavity volume = 512.192 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157853117 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1961.7523948438 Hartrees. Leave Link 301 at Wed Feb 28 05:47:24 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43510 LenP2D= 93487. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.32D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 05:47:27 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 05:47:27 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000169 -0.000020 0.000090 Rot= 1.000000 -0.000004 0.000014 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45711861069 Leave Link 401 at Wed Feb 28 05:47:35 2018, MaxMem= 3087007744 cpu: 93.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 6.85D-15 for 1476 1240. Iteration 1 A^-1*A deviation from unit magnitude is 2.19D-14 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-14 for 1503 1476. E= -1479.01861055030 DIIS: error= 1.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01861055030 IErMin= 1 ErrMin= 1.78D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-05 BMatP= 4.44D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.700 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=1.40D-03 OVMax= 1.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 E= -1479.01865751423 Delta-E= -0.000046963930 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01865751423 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 4.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D+00 0.110D+01 Coeff: -0.100D+00 0.110D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=1.74D-04 DE=-4.70D-05 OVMax= 4.32D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.68D-06 CP: 1.00D+00 1.09D+00 E= -1479.01865939368 Delta-E= -0.000001879449 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01865939368 IErMin= 3 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-01 0.423D+00 0.629D+00 Coeff: -0.517D-01 0.423D+00 0.629D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=9.52D-07 MaxDP=5.51D-05 DE=-1.88D-06 OVMax= 2.40D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.27D-07 CP: 1.00D+00 1.10D+00 9.38D-01 E= -1479.01865969226 Delta-E= -0.000000298587 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01865969226 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-03-0.834D-01 0.299D+00 0.784D+00 Coeff: 0.653D-03-0.834D-01 0.299D+00 0.784D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=2.05D-05 DE=-2.99D-07 OVMax= 7.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 1.10D+00 1.07D+00 9.05D-01 E= -1479.01865977602 Delta-E= -0.000000083755 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01865977602 IErMin= 5 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 7.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.478D-01 0.802D-01 0.283D+00 0.682D+00 Coeff: 0.239D-02-0.478D-01 0.802D-01 0.283D+00 0.682D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=9.35D-08 MaxDP=5.49D-06 DE=-8.38D-08 OVMax= 1.79D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.12D-08 CP: 1.00D+00 1.10D+00 1.08D+00 9.34D-01 9.60D-01 E= -1479.01865977924 Delta-E= -0.000000003220 Rises=F Damp=F DIIS: error= 6.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01865977924 IErMin= 6 ErrMin= 6.05D-07 ErrMax= 6.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.769D-03-0.747D-02-0.680D-02 0.886D-02 0.276D+00 0.728D+00 Coeff: 0.769D-03-0.747D-02-0.680D-02 0.886D-02 0.276D+00 0.728D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=1.71D-06 DE=-3.22D-09 OVMax= 6.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 1.00D+00 1.10D+00 1.08D+00 9.42D-01 1.03D+00 CP: 9.92D-01 E= -1479.01865977965 Delta-E= -0.000000000409 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01865977965 IErMin= 7 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 4.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-04 0.278D-02-0.111D-01-0.284D-01 0.164D-01 0.230D+00 Coeff-Com: 0.791D+00 Coeff: -0.263D-04 0.278D-02-0.111D-01-0.284D-01 0.164D-01 0.230D+00 Coeff: 0.791D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=7.01D-07 DE=-4.09D-10 OVMax= 2.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.67D-09 CP: 1.00D+00 1.10D+00 1.08D+00 9.46D-01 1.06D+00 CP: 1.04D+00 9.72D-01 E= -1479.01865977979 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 8.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01865977979 IErMin= 8 ErrMin= 8.25D-08 ErrMax= 8.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-12 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-04 0.205D-02-0.476D-02-0.150D-01-0.202D-01 0.370D-01 Coeff-Com: 0.369D+00 0.632D+00 Coeff: -0.857D-04 0.205D-02-0.476D-02-0.150D-01-0.202D-01 0.370D-01 Coeff: 0.369D+00 0.632D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=2.40D-07 DE=-1.37D-10 OVMax= 5.93D-07 Error on total polarization charges = 0.00913 SCF Done: E(RM062X) = -1479.01865978 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0034 KE= 1.473966228528D+03 PE=-7.403574944825D+03 EE= 2.488837661673D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.91 (included in total energy above) Leave Link 502 at Wed Feb 28 06:02:11 2018, MaxMem= 3087007744 cpu: 10445.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 06:02:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61809371D+02 Leave Link 801 at Wed Feb 28 06:02:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 06:02:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 06:02:12 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 06:02:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 06:02:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43510 LenP2D= 93487. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 06:02:34 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 06:02:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 06:06:47 2018, MaxMem= 3087007744 cpu: 3023.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.43535415D-01-2.01373989D-01 1.20723123D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001833971 0.005416708 -0.002615646 2 6 0.001552546 -0.000470636 -0.000134538 3 6 0.001066823 -0.001027624 0.000799769 4 6 0.001587169 -0.001114151 -0.000027109 5 6 0.000547496 -0.000216568 0.000932832 6 6 0.000950125 -0.000656288 0.000036176 7 6 0.000475715 0.000291553 0.000771544 8 8 -0.006965741 -0.002445781 -0.004660309 9 14 -0.008114866 0.003317699 -0.000888402 10 1 -0.000692978 -0.000276533 -0.000294615 11 6 0.002283333 0.000548146 0.001942191 12 6 0.002984055 -0.001298893 0.001396591 13 6 -0.000933253 0.000712697 0.000104799 14 6 -0.000263864 -0.000011938 0.000186114 15 6 -0.000002492 0.000198226 0.000140077 16 6 0.000038991 -0.000162554 0.000240528 17 6 0.000249671 -0.000035845 0.000234963 18 6 -0.000036757 0.000044190 -0.000049179 19 1 -0.000011884 0.000001250 0.000002412 20 1 0.000007874 -0.000000483 0.000003950 21 1 0.000019846 -0.000015856 0.000038618 22 1 0.000034916 -0.000021618 0.000040143 23 1 -0.000015354 0.000014535 -0.000011302 24 1 0.000521076 0.000018265 0.000215552 25 1 0.000225886 -0.000322524 0.000262826 26 6 0.000836137 -0.000265497 0.000480731 27 6 0.001802533 -0.001588062 0.000103773 28 1 0.000006927 0.000113874 0.000064321 29 1 0.000120471 -0.000093547 0.000136195 30 1 0.000136518 -0.000097994 -0.000020175 31 1 -0.000031056 -0.000035152 -0.000023699 32 1 0.000024953 0.000041012 0.000088464 33 1 0.000180261 -0.000213523 -0.000059017 34 1 0.000442877 0.000268053 0.000293325 35 1 0.000174930 -0.000237126 0.000357563 36 1 0.000039436 0.000025338 0.000093895 37 1 0.000055253 -0.000049810 -0.000050350 38 1 0.000117738 -0.000116939 -0.000028057 39 8 0.000920301 0.000556761 -0.000700968 40 1 0.000544655 0.000451289 0.000276793 41 8 -0.002797309 -0.001567233 0.000538922 42 1 0.000083074 0.000322580 -0.000219699 ------------------------------------------------------------------- Cartesian Forces: Max 0.008114866 RMS 0.001412639 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 06:06:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 300 Point Number: 27 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.998098 -0.411776 -1.061119 2 6 1.948159 -0.538241 0.757323 3 6 3.080600 -0.596699 1.563495 4 6 0.688167 -0.504057 1.364216 5 6 2.958943 -0.633096 2.945340 6 6 0.567075 -0.547660 2.744552 7 6 1.703900 -0.613185 3.538043 8 8 -0.778234 -0.416919 -1.529538 9 14 -2.089649 0.516876 -1.467490 10 1 0.110134 0.005889 -1.594847 11 6 1.984813 -2.150854 -1.725569 12 6 3.721705 -0.063505 -1.613730 13 6 -2.601098 0.987014 0.253838 14 6 -3.529359 0.230735 0.973410 15 6 -2.046242 2.111902 0.871060 16 6 -3.893273 0.586380 2.265320 17 6 -2.405414 2.471550 2.162523 18 6 -3.331118 1.707802 2.860878 19 1 -3.982023 -0.638427 0.510484 20 1 -1.324233 2.717206 0.333189 21 1 -4.619571 -0.007216 2.806428 22 1 -1.965771 3.347255 2.623290 23 1 -3.616677 1.988453 3.867081 24 1 3.631892 0.636185 -2.446902 25 1 4.322717 0.429405 -0.850547 26 6 3.140119 -2.173817 -2.730740 27 6 4.294756 -1.396690 -2.096685 28 1 1.614328 -0.642815 4.616458 29 1 4.067733 -0.616632 1.117259 30 1 -0.202686 -0.445471 0.753776 31 1 3.426564 -3.195042 -2.985851 32 1 2.833948 -1.678920 -3.656845 33 1 4.676151 -1.962279 -1.241850 34 1 2.148627 -2.869482 -0.920871 35 1 1.017187 -2.358009 -2.179466 36 1 3.848292 -0.679739 3.561082 37 1 -0.416578 -0.521226 3.196440 38 1 5.122739 -1.252521 -2.792377 39 8 -1.760418 1.874512 -2.325337 40 1 -2.481446 2.494379 -2.457968 41 8 -3.338896 -0.328996 -2.095380 42 1 -3.125965 -0.991281 -2.756821 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 3.00845 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. Point Number 28 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 06:06:47 2018, MaxMem= 3087007744 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.999067 -0.409222 -1.062312 2 6 0 1.950108 -0.538759 0.757163 3 6 0 3.081945 -0.597943 1.564463 4 6 0 0.690136 -0.505423 1.364148 5 6 0 2.959653 -0.633390 2.946461 6 6 0 0.568261 -0.548496 2.744554 7 6 0 1.704516 -0.612826 3.538943 8 8 0 -0.784763 -0.419216 -1.533929 9 14 0 -2.093973 0.518564 -1.468030 10 1 0 0.102313 0.002805 -1.599322 11 6 0 1.987652 -2.150160 -1.723130 12 6 0 3.725442 -0.065126 -1.611959 13 6 0 -2.602302 0.987912 0.253927 14 6 0 -3.529728 0.230760 0.973645 15 6 0 -2.046299 2.112161 0.871224 16 6 0 -3.893223 0.586189 2.265648 17 6 0 -2.405113 2.471495 2.162832 18 6 0 -3.331155 1.707854 2.860864 19 1 0 -3.982260 -0.638373 0.510557 20 1 0 -1.324154 2.717218 0.333265 21 1 0 -4.619254 -0.007469 2.807030 22 1 0 -1.965221 3.346910 2.623895 23 1 0 -3.616858 1.988644 3.866983 24 1 0 3.639590 0.636590 -2.443815 25 1 0 4.326215 0.424661 -0.846570 26 6 0 3.141153 -2.174139 -2.730106 27 6 0 4.296998 -1.398655 -2.096523 28 1 0 1.614450 -0.641143 4.617358 29 1 0 4.069530 -0.618029 1.119223 30 1 0 -0.200672 -0.446929 0.753450 31 1 0 3.426108 -3.195563 -2.986166 32 1 0 2.834312 -1.678305 -3.655511 33 1 0 4.678802 -1.965443 -1.242673 34 1 0 2.155183 -2.865709 -0.916429 35 1 0 1.019628 -2.361496 -2.174244 36 1 0 3.848882 -0.679438 3.562442 37 1 0 -0.415745 -0.522033 3.195678 38 1 0 5.124500 -1.254308 -2.792757 39 8 0 -1.759546 1.874935 -2.325955 40 1 0 -2.474962 2.502208 -2.453837 41 8 0 -3.341673 -0.330294 -2.094843 42 1 0 -3.125108 -0.987186 -2.760534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.824738 0.000000 3 C 2.847488 1.391507 0.000000 4 C 2.758670 1.398953 2.401965 0.000000 5 C 4.128346 2.412708 1.387851 2.769621 0.000000 6 C 4.069254 2.420602 2.777348 1.386444 2.401402 7 C 4.615167 2.793582 2.407509 2.402131 1.388102 8 O 2.823514 3.569722 4.958166 3.252939 5.842980 9 Si 4.216441 4.735400 6.101863 4.101347 6.808368 10 H 2.013906 3.043133 4.387327 3.063656 5.406781 11 C 1.862170 2.958020 3.796725 3.730951 5.005043 12 C 1.844148 2.998146 3.284454 4.273658 4.657096 13 C 4.985685 4.827877 6.045089 3.781902 6.388560 14 C 5.926404 5.537835 6.689546 4.301361 6.837457 15 C 5.144018 4.797047 5.841587 3.818743 6.074884 16 C 6.839974 6.138856 7.109627 4.797030 6.993769 17 C 6.172267 5.477726 6.315639 4.368123 6.247808 18 C 6.948710 6.112655 6.937233 4.827994 6.712899 19 H 6.188917 5.938327 7.142502 4.751587 7.356889 20 H 4.771378 4.637010 5.649765 3.937701 6.033769 21 H 7.676938 6.902227 7.823113 5.524445 7.605988 22 H 6.588795 5.823479 6.492930 4.845446 6.340443 23 H 7.847695 6.859290 7.540954 5.570884 7.139533 24 H 2.386124 3.805530 4.230997 4.950157 5.579448 25 H 2.481435 3.024239 2.899485 4.355847 4.168219 26 C 2.683436 4.031638 4.575065 5.055197 5.884748 27 C 2.707224 3.793526 3.939583 5.077752 5.273121 28 H 5.697400 3.876113 3.387562 3.384694 2.145118 29 H 3.014882 2.151585 1.083497 3.390128 2.137957 30 H 2.852589 2.152742 3.384689 1.081625 3.851197 31 H 3.674420 4.821795 5.251125 5.800658 6.479073 32 H 3.005477 4.642422 5.336351 5.583021 6.685327 33 H 3.104083 3.671586 3.507138 4.983636 4.720029 34 H 2.465763 2.873615 3.486614 3.594210 4.533469 35 H 2.450933 3.575097 4.619654 4.009214 5.742097 36 H 4.988304 3.390387 2.141671 3.852331 1.082719 37 H 4.896378 3.397630 3.860111 2.139568 3.386417 38 H 3.671096 4.815673 4.856770 6.124073 6.165284 39 O 4.576170 5.393799 6.685096 5.028311 7.507390 40 H 5.516312 6.256136 7.525748 5.800060 8.278299 41 O 5.440207 6.015010 7.397637 5.315146 8.075477 42 H 5.429104 6.191373 7.575264 5.639254 8.349808 6 7 8 9 10 6 C 0.000000 7 C 1.387901 0.000000 8 O 4.489187 5.654027 0.000000 9 Si 5.096271 6.385793 1.611771 0.000000 10 H 4.403441 5.417363 0.984522 2.259850 0.000000 11 C 4.953806 5.489351 3.273874 4.883322 2.864453 12 C 5.401911 5.560207 4.524756 5.850385 3.623787 13 C 4.314653 5.648218 2.912024 1.855754 3.423436 14 C 4.531762 5.889796 3.774285 2.847104 4.456887 15 C 4.174253 5.348916 3.712695 2.830889 3.894806 16 C 4.628359 5.864606 5.011002 4.145145 5.589512 17 C 4.277815 5.319377 4.964654 4.134478 5.151254 18 C 4.506671 5.585994 5.506608 4.656646 5.881254 19 H 5.070114 6.442918 3.801571 2.969670 4.641814 20 H 4.478887 5.526156 3.689793 2.944718 3.624602 21 H 5.216026 6.394703 5.806615 4.992985 6.458269 22 H 4.648363 5.475746 5.732773 4.975939 5.770034 23 H 5.021170 5.932308 6.556554 5.739571 6.903353 24 H 6.144645 6.410846 4.638698 5.817201 3.691500 25 H 5.288234 5.213675 5.225580 6.450879 4.311141 26 C 6.263736 6.618353 4.463565 6.020800 3.905420 27 C 6.169463 6.252757 5.205777 6.701884 4.450470 28 H 2.147206 1.082540 6.606346 7.220061 6.430268 29 H 3.860753 3.383543 5.535603 6.780449 4.849199 30 H 2.136836 3.378792 2.360939 3.074369 2.414456 31 H 6.929315 7.225750 5.248670 6.824279 4.816691 32 H 6.882753 7.360154 4.379968 5.822311 3.810231 33 H 5.899344 5.791355 5.685612 7.217448 4.994541 34 H 4.614173 5.012876 3.874263 5.460119 3.592908 35 H 5.261680 6.013936 2.727321 4.299767 2.600370 36 H 3.383573 2.145529 6.892850 7.877715 6.414518 37 H 1.082811 2.149786 4.745095 5.064531 4.851378 38 H 7.205504 7.224833 6.099296 7.550121 5.312907 39 O 6.082907 7.251601 2.615461 1.639396 2.738501 40 H 6.752131 7.942600 3.498245 2.247623 3.690468 41 O 6.225348 7.568580 2.619222 1.634078 3.495360 42 H 6.643750 7.946624 2.702659 2.236312 3.569978 11 12 13 14 15 11 C 0.000000 12 C 2.716549 0.000000 13 C 5.901180 6.680625 0.000000 14 C 6.586566 7.707813 1.396922 0.000000 15 C 6.416449 6.649795 1.397902 2.398065 0.000000 16 C 7.614634 8.573453 2.423815 1.388427 2.772027 17 C 7.467046 7.633295 2.425659 2.774854 1.387847 18 C 8.011677 8.540793 2.801010 2.404751 2.402703 19 H 6.550932 8.015132 2.148242 1.083803 3.382819 20 H 6.236039 6.084714 2.151849 3.384835 1.084890 21 H 8.292447 9.442708 3.402530 2.145955 3.854902 22 H 8.046093 7.871981 3.404040 3.857641 2.145468 23 H 8.932502 9.388618 3.883936 3.386613 3.384743 24 H 3.318774 1.091678 6.808998 7.952537 6.745082 25 H 3.587051 1.089330 7.037946 8.066388 6.812298 26 C 1.531385 2.457556 7.203491 8.000122 7.632274 27 C 2.457084 1.529633 7.669463 8.563794 7.833950 28 H 6.528262 6.602460 6.282861 6.363916 5.917372 29 H 3.841954 2.807749 6.916727 7.647898 6.702150 30 H 3.717957 4.599489 2.841851 3.404462 3.157397 31 H 2.181120 3.431863 8.021309 8.706518 8.543924 32 H 2.161846 2.751829 7.207579 8.097816 7.660244 33 H 2.739935 2.157886 7.998536 8.781533 8.143856 34 H 1.091258 3.285230 6.233281 6.743791 6.754802 35 H 1.088686 3.593175 5.498447 6.109471 6.220000 36 H 5.793485 5.212201 7.439361 7.872370 7.056121 37 H 5.711549 6.361726 3.964197 3.898848 3.873083 38 H 3.433142 2.183072 8.603098 9.554416 8.728014 39 O 5.532295 5.861631 2.855318 4.089525 3.218766 40 H 6.487941 6.763502 3.105044 4.244955 3.375192 41 O 5.643739 7.088555 2.793038 3.125023 4.054767 42 H 5.345001 7.007100 3.641609 3.948570 4.894839 16 17 18 19 20 16 C 0.000000 17 C 2.404043 0.000000 18 C 1.388645 1.388506 0.000000 19 H 2.141920 3.858586 3.384178 0.000000 20 H 3.856877 2.139198 3.381659 4.284501 0.000000 21 H 1.082888 3.385657 2.145793 2.465277 4.939748 22 H 3.386312 1.082790 2.146726 4.941368 2.460582 23 H 2.146516 2.146067 1.082934 4.277888 4.274865 24 H 8.883966 7.818344 8.824879 8.273236 6.056396 25 H 8.790401 7.652241 8.603892 8.485434 6.210836 26 C 9.058665 8.734061 9.392527 7.975179 7.297162 27 C 9.489355 8.833938 9.613261 8.713266 7.378457 28 H 6.113211 5.645361 5.749962 6.941828 6.186068 29 H 8.134486 7.249502 7.950671 8.074788 6.390103 30 H 4.121773 3.919581 4.345596 3.794214 3.383872 31 H 9.770149 9.624493 10.192736 8.581970 8.279166 32 H 9.243797 8.861463 9.588649 8.056255 7.247330 33 H 9.607224 9.025836 9.720675 8.935822 7.774726 34 H 7.656659 7.665761 8.079933 6.683227 6.696013 35 H 7.248282 7.341450 7.800079 5.932638 6.129784 36 H 7.951332 7.141410 7.598967 8.404908 6.980340 37 H 3.766427 3.739728 3.685663 4.465808 4.417166 38 H 10.502105 9.753694 10.594146 9.706922 8.193300 39 O 5.224582 4.574041 5.422265 4.393516 2.823200 40 H 5.287356 4.617300 5.441517 4.574148 3.023000 41 O 4.489769 5.182178 5.358469 2.700625 4.387872 42 H 5.322407 6.059736 6.237452 3.399474 5.151470 21 22 23 24 25 21 H 0.000000 22 H 4.281271 0.000000 23 H 2.472400 2.473471 0.000000 24 H 9.807889 8.027542 9.711347 0.000000 25 H 9.672484 7.756663 9.367819 1.751445 0.000000 26 C 9.776413 9.231596 10.320904 2.868902 3.421380 27 C 10.270335 9.166140 10.472169 2.166799 2.210818 28 H 6.522108 5.717736 5.903002 7.456136 6.192263 29 H 8.872229 7.375839 8.568867 3.801862 2.239963 30 H 4.892258 4.583166 5.224599 5.113132 4.879798 31 H 10.414074 10.165785 11.110582 3.876224 4.300475 32 H 10.005588 9.365855 10.566553 2.734121 3.812924 33 H 10.328969 9.344221 10.514816 3.048488 2.448226 34 H 8.241765 8.252773 8.930971 4.099082 3.942689 35 H 7.883624 8.032270 8.770242 3.990663 4.523152 36 H 8.528278 7.134154 7.934021 6.152305 4.570150 37 H 4.252683 4.206725 4.123260 7.042161 6.302553 38 H 11.307209 10.038699 11.457758 2.429447 2.691438 39 O 6.170001 5.168174 6.466454 5.540582 6.428713 40 H 6.210732 5.172690 6.443636 6.392837 7.290782 41 O 5.075903 6.138643 6.402856 7.056535 7.805424 42 H 5.847230 7.008695 7.281578 6.964057 7.821686 26 27 28 29 30 26 C 0.000000 27 C 1.529308 0.000000 28 H 7.659381 7.269531 0.000000 29 H 4.254491 3.316947 4.273745 0.000000 30 H 5.127007 5.408989 4.273426 4.289252 0.000000 31 H 1.090905 2.186045 8.223184 4.889979 5.890098 32 H 1.093791 2.155946 8.426396 5.044605 5.492390 33 H 2.149506 1.093656 6.744181 2.786627 5.486315 34 H 2.177115 2.851709 5.988646 3.586177 3.766835 35 H 2.201126 3.416762 7.031308 4.815445 3.704874 36 H 6.506241 5.722059 2.471235 2.453930 4.933902 37 H 7.106046 7.140434 2.481341 4.943538 2.452830 38 H 2.187162 1.091026 8.222301 4.101390 6.448635 39 O 6.369865 6.888451 8.119366 7.215417 4.159793 40 H 7.313363 7.823289 8.752471 8.082883 4.914925 41 O 6.769812 7.713022 8.349457 8.083251 4.241729 42 H 6.377759 7.463101 8.775902 8.182396 4.603509 31 32 33 34 35 31 H 0.000000 32 H 1.760772 0.000000 33 H 2.474309 3.050636 0.000000 34 H 2.451095 3.061653 2.699178 0.000000 35 H 2.673207 2.440078 3.796609 1.767998 0.000000 36 H 7.028079 7.357033 5.042985 5.263904 6.613892 37 H 7.753889 7.670634 6.909182 5.386271 5.854911 38 H 2.586583 2.483763 1.762703 3.864461 4.296324 39 O 7.282640 5.957916 7.574584 6.307581 5.068942 40 H 8.220133 6.863606 8.520748 7.253716 5.995493 41 O 7.403181 6.511192 8.229698 6.167043 4.811760 42 H 6.917100 6.065749 8.010112 5.900089 4.405825 36 37 38 39 40 36 H 0.000000 37 H 4.283262 0.000000 38 H 6.507398 8.190964 0.000000 39 O 8.523644 6.167632 7.576289 0.000000 40 H 9.290290 6.730782 8.483990 0.960023 0.000000 41 O 9.155920 6.048755 8.544997 2.723890 2.983812 42 H 9.418667 6.559991 8.253994 3.200837 3.562671 41 42 41 O 0.000000 42 H 0.959975 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3490946 0.1834632 0.1345414 Leave Link 202 at Wed Feb 28 06:06:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1961.2178422489 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029738391 Hartrees. Nuclear repulsion after empirical dispersion term = 1961.2148684099 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3671 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 237 GePol: Fraction of low-weight points (<1% of avg) = 6.46% GePol: Cavity surface area = 410.125 Ang**2 GePol: Cavity volume = 512.398 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157884284 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1961.1990799815 Hartrees. Leave Link 301 at Wed Feb 28 06:06:48 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43503 LenP2D= 93467. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.32D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 06:06:51 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 06:06:51 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000160 -0.000023 0.000098 Rot= 1.000000 -0.000005 0.000013 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45742585445 Leave Link 401 at Wed Feb 28 06:06:59 2018, MaxMem= 3087007744 cpu: 94.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2180. Iteration 1 A*A^-1 deviation from orthogonality is 7.79D-15 for 1316 1154. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2506. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-14 for 1507 1479. E= -1479.01903821805 DIIS: error= 1.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01903821805 IErMin= 1 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 4.45D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.701 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=1.29D-03 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 E= -1479.01908605846 Delta-E= -0.000047840416 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01908605846 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 4.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-01 0.110D+01 Coeff: -0.981D-01 0.110D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=1.89D-04 DE=-4.78D-05 OVMax= 5.36D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 1.10D+00 E= -1479.01908798406 Delta-E= -0.000001925598 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01908798406 IErMin= 3 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-01 0.461D+00 0.596D+00 Coeff: -0.567D-01 0.461D+00 0.596D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=6.44D-05 DE=-1.93D-06 OVMax= 2.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.10D+00 9.19D-01 E= -1479.01908836922 Delta-E= -0.000000385158 Rises=F Damp=F DIIS: error= 8.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01908836922 IErMin= 4 ErrMin= 8.07D-06 ErrMax= 8.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-08 BMatP= 4.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02-0.690D-01 0.247D+00 0.823D+00 Coeff: -0.121D-02-0.690D-01 0.247D+00 0.823D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=1.80D-05 DE=-3.85D-07 OVMax= 7.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 1.00D+00 1.11D+00 1.04D+00 9.52D-01 E= -1479.01908843980 Delta-E= -0.000000070581 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01908843980 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 6.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.445D-01 0.550D-01 0.277D+00 0.710D+00 Coeff: 0.220D-02-0.445D-01 0.550D-01 0.277D+00 0.710D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=8.32D-06 DE=-7.06D-08 OVMax= 1.91D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.12D-08 CP: 1.00D+00 1.11D+00 1.05D+00 9.83D-01 9.20D-01 E= -1479.01908844303 Delta-E= -0.000000003232 Rises=F Damp=F DIIS: error= 8.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01908844303 IErMin= 6 ErrMin= 8.32D-07 ErrMax= 8.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.113D-01-0.334D-02 0.273D-01 0.324D+00 0.662D+00 Coeff: 0.103D-02-0.113D-01-0.334D-02 0.273D-01 0.324D+00 0.662D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=3.06D-06 DE=-3.23D-09 OVMax= 7.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.39D-08 CP: 1.00D+00 1.11D+00 1.06D+00 9.97D-01 9.84D-01 CP: 9.50D-01 E= -1479.01908844366 Delta-E= -0.000000000630 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01908844366 IErMin= 7 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-11 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-04 0.169D-02-0.805D-02-0.259D-01 0.241D-01 0.218D+00 Coeff-Com: 0.790D+00 Coeff: 0.533D-04 0.169D-02-0.805D-02-0.259D-01 0.241D-01 0.218D+00 Coeff: 0.790D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=8.33D-07 DE=-6.30D-10 OVMax= 2.66D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.11D+00 1.06D+00 9.99D-01 1.01D+00 CP: 1.00D+00 9.33D-01 E= -1479.01908844380 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01908844380 IErMin= 8 ErrMin= 6.92D-08 ErrMax= 6.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-12 BMatP= 4.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-04 0.209D-02-0.370D-02-0.161D-01-0.248D-01 0.313D-01 Coeff-Com: 0.374D+00 0.638D+00 Coeff: -0.875D-04 0.209D-02-0.370D-02-0.161D-01-0.248D-01 0.313D-01 Coeff: 0.374D+00 0.638D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.26D-09 MaxDP=3.00D-07 DE=-1.41D-10 OVMax= 6.33D-07 Error on total polarization charges = 0.00912 SCF Done: E(RM062X) = -1479.01908844 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0034 KE= 1.473960915908D+03 PE=-7.402457421378D+03 EE= 2.488278337045D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.91 (included in total energy above) Leave Link 502 at Wed Feb 28 06:21:36 2018, MaxMem= 3087007744 cpu: 10456.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 06:21:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61322494D+02 Leave Link 801 at Wed Feb 28 06:21:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 06:21:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 06:21:36 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 06:21:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 06:21:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43503 LenP2D= 93467. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 06:21:59 2018, MaxMem= 3087007744 cpu: 263.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 06:21:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 06:26:11 2018, MaxMem= 3087007744 cpu: 3023.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.33555359D-01-1.82005331D-01 1.25140962D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002085838 0.004896571 -0.002210399 2 6 0.001485205 -0.000333771 -0.000111746 3 6 0.001045209 -0.000920191 0.000716559 4 6 0.001494712 -0.001019421 -0.000078464 5 6 0.000562171 -0.000247996 0.000824095 6 6 0.000909390 -0.000653337 -0.000029622 7 6 0.000483118 0.000262453 0.000639818 8 8 -0.006911880 -0.002495619 -0.004422574 9 14 -0.007582078 0.002832056 -0.001071748 10 1 -0.000187963 -0.000046408 -0.000312888 11 6 0.002147718 0.000529044 0.001874928 12 6 0.002868357 -0.001205303 0.001367378 13 6 -0.000940495 0.000696192 0.000028435 14 6 -0.000303362 0.000054158 0.000172877 15 6 -0.000076444 0.000206382 0.000114876 16 6 0.000042478 -0.000133152 0.000263676 17 6 0.000227604 -0.000048738 0.000245548 18 6 -0.000016620 0.000036376 0.000021819 19 1 -0.000018487 0.000007142 0.000005686 20 1 0.000000833 0.000002461 0.000004950 21 1 0.000021924 -0.000016824 0.000040160 22 1 0.000036785 -0.000023571 0.000039740 23 1 -0.000008447 0.000010546 -0.000001594 24 1 0.000484750 0.000022492 0.000202100 25 1 0.000211841 -0.000298221 0.000245707 26 6 0.000793820 -0.000234849 0.000512135 27 6 0.001712119 -0.001485026 0.000157368 28 1 0.000009251 0.000103684 0.000050487 29 1 0.000111923 -0.000086979 0.000118987 30 1 0.000124934 -0.000094307 -0.000025357 31 1 -0.000030459 -0.000032115 -0.000012461 32 1 0.000026612 0.000037144 0.000084899 33 1 0.000163959 -0.000195473 -0.000047600 34 1 0.000403785 0.000246471 0.000268354 35 1 0.000156931 -0.000204749 0.000335777 36 1 0.000039401 0.000011388 0.000081585 37 1 0.000053394 -0.000056144 -0.000049538 38 1 0.000110570 -0.000111334 -0.000019025 39 8 0.000711020 0.000485673 -0.000633876 40 1 0.000504604 0.000422578 0.000305046 41 8 -0.002973996 -0.001188007 0.000516618 42 1 0.000019974 0.000268724 -0.000212717 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582078 RMS 0.001339084 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 06:26:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 300 Point Number: 28 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.999067 -0.409222 -1.062312 2 6 1.950108 -0.538759 0.757163 3 6 3.081945 -0.597943 1.564463 4 6 0.690136 -0.505423 1.364148 5 6 2.959653 -0.633390 2.946461 6 6 0.568261 -0.548496 2.744554 7 6 1.704516 -0.612826 3.538943 8 8 -0.784763 -0.419216 -1.533929 9 14 -2.093973 0.518564 -1.468030 10 1 0.102313 0.002805 -1.599322 11 6 1.987652 -2.150160 -1.723130 12 6 3.725442 -0.065126 -1.611959 13 6 -2.602302 0.987912 0.253927 14 6 -3.529728 0.230760 0.973645 15 6 -2.046299 2.112161 0.871224 16 6 -3.893223 0.586189 2.265648 17 6 -2.405113 2.471495 2.162832 18 6 -3.331155 1.707854 2.860864 19 1 -3.982260 -0.638373 0.510557 20 1 -1.324154 2.717218 0.333265 21 1 -4.619254 -0.007469 2.807030 22 1 -1.965221 3.346910 2.623895 23 1 -3.616858 1.988644 3.866983 24 1 3.639590 0.636590 -2.443815 25 1 4.326215 0.424661 -0.846570 26 6 3.141153 -2.174139 -2.730106 27 6 4.296998 -1.398655 -2.096523 28 1 1.614450 -0.641143 4.617358 29 1 4.069530 -0.618029 1.119223 30 1 -0.200672 -0.446929 0.753450 31 1 3.426108 -3.195563 -2.986166 32 1 2.834312 -1.678305 -3.655511 33 1 4.678802 -1.965443 -1.242673 34 1 2.155183 -2.865709 -0.916429 35 1 1.019628 -2.361496 -2.174244 36 1 3.848882 -0.679438 3.562442 37 1 -0.415745 -0.522033 3.195678 38 1 5.124500 -1.254308 -2.792757 39 8 -1.759546 1.874935 -2.325955 40 1 -2.474962 2.502208 -2.453837 41 8 -3.341673 -0.330294 -2.094843 42 1 -3.125108 -0.987186 -2.760534 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 3.11994 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. Point Number 29 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 06:26:12 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.000210 -0.406754 -1.063387 2 6 0 1.952087 -0.539117 0.757025 3 6 0 3.083354 -0.599128 1.565382 4 6 0 0.692106 -0.506749 1.364004 5 6 0 2.960432 -0.633755 2.947511 6 6 0 0.569475 -0.549386 2.744471 7 6 0 1.705181 -0.612499 3.539728 8 8 0 -0.791381 -0.421651 -1.538343 9 14 0 -2.098248 0.520086 -1.468710 10 1 0 0.096033 -0.000033 -1.603689 11 6 0 1.990489 -2.149429 -1.720639 12 6 0 3.729257 -0.066694 -1.610131 13 6 0 -2.603585 0.988858 0.253918 14 6 0 -3.530163 0.230882 0.973867 15 6 0 -2.046446 2.112449 0.871363 16 6 0 -3.893161 0.586029 2.266015 17 6 0 -2.404811 2.471422 2.163172 18 6 0 -3.331156 1.707897 2.860936 19 1 0 -3.982616 -0.638213 0.510653 20 1 0 -1.324181 2.717295 0.333339 21 1 0 -4.618879 -0.007742 2.807682 22 1 0 -1.964604 3.346515 2.624534 23 1 0 -3.616930 1.988778 3.867011 24 1 0 3.647229 0.637016 -2.440693 25 1 0 4.329681 0.420085 -0.842563 26 6 0 3.142218 -2.174438 -2.729384 27 6 0 4.299276 -1.400604 -2.096260 28 1 0 1.614613 -0.639551 4.618132 29 1 0 4.071341 -0.619387 1.121044 30 1 0 -0.198662 -0.448428 0.753021 31 1 0 3.425655 -3.196087 -2.986291 32 1 0 2.834768 -1.677735 -3.654145 33 1 0 4.681399 -1.968528 -1.243328 34 1 0 2.161492 -2.862029 -0.912058 35 1 0 1.022007 -2.364568 -2.169001 36 1 0 3.849538 -0.679364 3.563710 37 1 0 -0.414872 -0.522996 3.194865 38 1 0 5.126308 -1.256084 -2.793002 39 8 0 -1.758815 1.875346 -2.326555 40 1 0 -2.468697 2.509981 -2.448982 41 8 0 -3.344810 -0.331298 -2.094330 42 1 0 -3.125172 -0.983293 -2.763927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825852 0.000000 3 C 2.849673 1.391692 0.000000 4 C 2.759232 1.398936 2.401490 0.000000 5 C 4.130479 2.413285 1.388016 2.769283 0.000000 6 C 4.070274 2.421087 2.777105 1.386559 2.401046 7 C 4.617147 2.794600 2.407817 2.402349 1.388103 8 O 2.831746 3.578985 4.967714 3.260613 5.851835 9 Si 4.221455 4.741416 6.107975 4.106670 6.813560 10 H 2.020703 3.050987 4.396136 3.069082 5.414777 11 C 1.862523 2.955233 3.794170 3.728166 5.002967 12 C 1.845039 2.997489 3.283985 4.273570 4.656688 13 C 4.987780 4.831353 6.048381 3.785592 6.391134 14 C 5.928069 5.540305 6.691593 4.303935 6.838910 15 C 5.144421 4.799182 5.843729 3.821330 6.076254 16 C 6.841225 6.140841 7.111065 4.799215 6.994573 17 C 6.172422 5.479339 6.317087 4.370248 6.248452 18 C 6.949499 6.114587 6.938787 4.830332 6.713786 19 H 6.190750 5.940641 7.144362 4.753789 7.358275 20 H 4.770965 4.638713 5.651810 3.939815 6.035009 21 H 7.678328 6.903995 7.824157 5.526280 7.606405 22 H 6.588440 5.824620 6.493980 4.847132 6.340571 23 H 7.848545 6.861211 7.542450 5.573194 7.140368 24 H 2.387278 3.805547 4.230206 4.951430 5.578466 25 H 2.481705 3.021871 2.896606 4.354298 4.165343 26 C 2.684108 4.030600 4.574941 5.053717 5.885056 27 C 2.709293 3.793770 3.940616 5.077802 5.274484 28 H 5.699345 3.877128 3.387936 3.384967 2.145283 29 H 3.017704 2.151788 1.083496 3.389829 2.137827 30 H 2.852387 2.152664 3.384415 1.081743 3.850974 31 H 3.675572 4.821131 5.251581 5.799129 6.480122 32 H 3.003982 4.640474 5.335602 5.580683 6.684874 33 H 3.108101 3.673387 3.509680 4.984921 4.722973 34 H 2.465216 2.868033 3.479693 3.589833 4.527669 35 H 2.451999 3.571967 4.616443 4.005302 5.738632 36 H 4.990426 3.390792 2.141679 3.851997 1.082724 37 H 4.896820 3.397915 3.859870 2.139561 3.386168 38 H 3.672250 4.815850 4.858062 6.124079 6.166993 39 O 4.575352 5.395266 6.687062 5.030071 7.508838 40 H 5.513470 6.254503 7.523759 5.799155 8.275304 41 O 5.444059 6.019180 7.401791 5.318604 8.078844 42 H 5.430817 6.194590 7.578673 5.642563 8.353279 6 7 8 9 10 6 C 0.000000 7 C 1.387893 0.000000 8 O 4.495636 5.661807 0.000000 9 Si 5.100138 6.390092 1.612333 0.000000 10 H 4.408223 5.423948 0.984650 2.259118 0.000000 11 C 4.951427 5.487716 3.279825 4.889535 2.867498 12 C 5.401830 5.560201 4.535120 5.858679 3.633841 13 C 4.317100 5.650341 2.913043 1.855414 3.422944 14 C 4.533308 5.890990 3.773317 2.846085 4.454931 15 C 4.175756 5.349787 3.715311 2.830945 3.895983 16 C 4.629601 5.865172 5.010948 4.144180 5.588537 17 C 4.278968 5.319541 4.967317 4.134278 5.152820 18 C 4.508194 5.586564 5.508094 4.655834 5.881797 19 H 5.071426 6.444144 3.798587 2.968227 4.638221 20 H 4.480032 5.526798 3.693244 2.945215 3.626700 21 H 5.216933 6.394948 5.805945 4.991964 6.456829 22 H 4.649084 5.475280 5.736294 4.976063 5.772649 23 H 5.022784 5.932842 6.558334 5.738760 6.904348 24 H 6.145408 6.410793 4.651480 5.828288 3.703701 25 H 5.286382 5.211402 5.236211 6.459128 4.321989 26 C 6.262818 6.618648 4.468114 6.025965 3.908257 27 C 6.169981 6.254183 5.213867 6.709037 4.457743 28 H 2.147335 1.082538 6.613507 7.223555 6.436313 29 H 3.860502 3.383606 5.545945 6.787419 4.859099 30 H 2.136843 3.378945 2.366936 3.079373 2.417020 31 H 6.928523 7.226610 5.251423 6.828360 4.817960 32 H 6.880916 7.359518 4.382160 5.825907 3.810476 33 H 5.901222 5.794335 5.694839 7.225484 5.003041 34 H 4.610103 5.008694 3.881642 5.467536 3.596596 35 H 5.257554 6.010496 2.731489 4.306696 2.601544 36 H 3.383321 2.145533 6.901847 7.882899 6.422796 37 H 1.082816 2.149783 4.749242 5.066627 4.853930 38 H 7.206092 7.226465 6.106512 7.556636 5.319379 39 O 6.084041 7.252718 2.614077 1.639464 2.734967 40 H 6.749975 7.939508 3.498159 2.248966 3.686805 41 O 6.227614 7.571268 2.614820 1.634065 3.491399 42 H 6.646889 7.950212 2.695195 2.234347 3.562178 11 12 13 14 15 11 C 0.000000 12 C 2.715383 0.000000 13 C 5.903663 6.685338 0.000000 14 C 6.588159 7.711340 1.396925 0.000000 15 C 6.417081 6.653211 1.397891 2.398378 0.000000 16 C 7.615345 8.576234 2.423594 1.388360 2.772249 17 C 7.466921 7.635878 2.425439 2.775046 1.387824 18 C 8.011848 8.543363 2.800521 2.404622 2.402612 19 H 6.552894 8.018562 2.148254 1.083793 3.383047 20 H 6.236254 6.088095 2.151901 3.385097 1.084885 21 H 8.293145 9.445205 3.402400 2.145955 3.855120 22 H 8.045414 7.874162 3.403918 3.857829 2.145512 23 H 8.932510 9.390979 3.883445 3.386445 3.384615 24 H 3.320774 1.091682 6.815966 7.958588 6.750153 25 H 3.584025 1.089323 7.042439 8.069223 6.815911 26 C 1.531232 2.457626 7.205608 8.001269 7.633153 27 C 2.456079 1.529888 7.673483 8.566652 7.836869 28 H 6.526947 6.602358 6.284208 6.364514 5.917359 29 H 3.840070 2.807456 6.920476 7.650325 6.704669 30 H 3.715479 4.599864 2.845795 3.407218 3.160127 31 H 2.181071 3.432068 8.022746 8.706915 8.544352 32 H 2.161885 2.752009 7.208284 8.097756 7.659763 33 H 2.738895 2.158261 8.003678 8.785391 8.148018 34 H 1.091258 3.280105 6.236569 6.746685 6.755204 35 H 1.088702 3.594685 5.500992 6.110338 6.221166 36 H 5.791502 5.211378 7.441806 7.873742 7.057307 37 H 5.709049 6.361604 3.965518 3.899513 3.873792 38 H 3.432402 2.183022 8.606668 9.556927 8.730578 39 O 5.533826 5.865468 2.856281 4.090809 3.219570 40 H 6.490372 6.764433 3.104461 4.246986 3.370611 41 O 5.648952 7.095553 2.794011 3.124777 4.056228 42 H 5.349608 7.011033 3.642639 3.950866 4.895161 16 17 18 19 20 16 C 0.000000 17 C 2.404260 0.000000 18 C 1.388657 1.388510 0.000000 19 H 2.141977 3.858771 3.384149 0.000000 20 H 3.857095 2.139276 3.381653 4.284641 0.000000 21 H 1.082882 3.385815 2.145806 2.465495 4.939963 22 H 3.386465 1.082786 2.146723 4.941550 2.460819 23 H 2.146438 2.145983 1.082934 4.277843 4.274841 24 H 8.888936 7.822263 8.829039 8.279564 6.061166 25 H 8.792379 7.654790 8.605975 8.487960 6.214988 26 C 9.059291 8.734452 9.393018 7.976283 7.297811 27 C 9.491689 8.836296 9.615616 8.715903 7.381281 28 H 6.113107 5.644533 5.749686 6.942647 6.185820 29 H 8.136170 7.251184 7.952386 8.077075 6.392619 30 H 4.124145 3.921880 4.348053 3.796455 3.385960 31 H 9.770168 9.624550 10.192823 8.582180 8.279431 32 H 9.243265 8.860579 9.587879 8.056232 7.246598 33 H 9.610636 9.029494 9.724306 8.939314 7.778805 34 H 7.658203 7.665107 8.080155 6.687266 6.695506 35 H 7.248052 7.341498 7.799697 5.933557 6.131202 36 H 7.952019 7.141837 7.599689 8.406276 6.981400 37 H 3.767120 3.740426 3.686883 4.466213 4.417540 38 H 10.504182 9.755804 10.596269 9.709191 8.195765 39 O 5.225846 4.574960 5.423132 4.394657 2.823619 40 H 5.287899 4.612757 5.438970 4.578483 3.015660 41 O 4.489408 5.183161 5.358467 2.699431 4.389811 42 H 5.324743 6.060550 6.238911 3.402523 5.150823 21 22 23 24 25 21 H 0.000000 22 H 4.281326 0.000000 23 H 2.472281 2.473333 0.000000 24 H 9.812731 8.030603 9.715060 0.000000 25 H 9.673885 7.759045 9.369606 1.751233 0.000000 26 C 9.776927 9.231738 10.321379 2.871002 3.420776 27 C 10.272399 9.168273 10.474484 2.166955 2.210789 28 H 6.521758 5.716113 5.902655 7.455746 6.189799 29 H 8.873487 7.377092 8.570435 3.800577 2.236738 30 H 4.894298 4.585052 5.226993 5.115552 4.879149 31 H 10.413942 10.165721 11.110741 3.878073 4.299945 32 H 10.005045 9.364767 10.565771 2.736902 3.813214 33 H 10.332015 9.347695 10.518464 3.048286 2.447405 34 H 8.243595 8.250950 8.930845 4.097250 3.934228 35 H 7.882993 8.032079 8.769537 3.996888 4.522658 36 H 8.528583 7.134003 7.934677 6.150336 4.566681 37 H 4.253124 4.207144 4.124798 7.043139 6.300875 38 H 11.309053 10.040650 11.459891 2.428091 2.692280 39 O 6.171415 5.169136 6.467280 5.547234 6.433491 40 H 6.212465 5.166668 6.440640 6.396298 7.291516 41 O 5.075200 6.139947 6.402686 7.067263 7.812126 42 H 5.850272 7.009255 7.283156 6.971033 7.825340 26 27 28 29 30 26 C 0.000000 27 C 1.529198 0.000000 28 H 7.659990 7.271153 0.000000 29 H 4.255262 3.318630 4.273820 0.000000 30 H 5.125206 5.408926 4.273590 4.289241 0.000000 31 H 1.090919 2.186121 8.224536 4.891472 5.887934 32 H 1.093811 2.156059 8.425982 5.044962 5.489627 33 H 2.149381 1.093641 6.747448 2.789733 5.487359 34 H 2.176529 2.847493 5.985106 3.579172 3.764079 35 H 2.201244 3.416871 7.027946 4.813366 3.701329 36 H 6.506810 5.723436 2.471493 2.453449 4.933682 37 H 7.104709 7.140686 2.481549 4.943292 2.452531 38 H 2.187243 1.091017 8.224173 4.103425 6.448402 39 O 6.370491 6.890962 8.119938 7.218057 4.161465 40 H 7.314696 7.824484 8.748547 8.081468 4.915086 41 O 6.773625 7.718514 8.351529 8.088320 4.244924 42 H 6.379671 7.466080 8.779436 8.186282 4.606459 31 32 33 34 35 31 H 0.000000 32 H 1.760843 0.000000 33 H 2.474210 3.050680 0.000000 34 H 2.451967 3.061845 2.694070 0.000000 35 H 2.671500 2.442028 3.795375 1.767993 0.000000 36 H 7.029658 7.356897 5.045944 5.257949 6.610508 37 H 7.752533 7.668281 6.910796 5.382895 5.850390 38 H 2.587120 2.484051 1.762672 3.860976 4.296906 39 O 7.282405 5.957171 7.577936 6.309702 5.072935 40 H 8.221393 6.864119 8.522589 7.256672 6.002052 41 O 7.405525 6.514069 8.235579 6.174280 4.817556 42 H 6.918037 6.065940 8.014079 5.908289 4.411456 36 37 38 39 40 36 H 0.000000 37 H 4.283187 0.000000 38 H 6.509266 8.191255 0.000000 39 O 8.524986 6.168007 7.578150 0.000000 40 H 9.286790 6.728310 8.484439 0.960043 0.000000 41 O 9.159323 6.049535 8.550041 2.727377 2.994364 42 H 9.422204 6.562378 8.256039 3.198443 3.568348 41 42 41 O 0.000000 42 H 0.960051 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3488816 0.1833104 0.1344409 Leave Link 202 at Wed Feb 28 06:26:12 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1960.6539806387 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029727156 Hartrees. Nuclear repulsion after empirical dispersion term = 1960.6510079231 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3671 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 239 GePol: Fraction of low-weight points (<1% of avg) = 6.51% GePol: Cavity surface area = 410.337 Ang**2 GePol: Cavity volume = 512.610 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157912553 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1960.6352166679 Hartrees. Leave Link 301 at Wed Feb 28 06:26:13 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43493 LenP2D= 93446. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.33D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 06:26:16 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 06:26:16 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000160 -0.000022 0.000105 Rot= 1.000000 -0.000005 0.000013 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45769573492 Leave Link 401 at Wed Feb 28 06:26:24 2018, MaxMem= 3087007744 cpu: 94.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2650 668. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 2725. Iteration 1 A^-1*A deviation from orthogonality is 4.46D-14 for 1504 1476. E= -1479.01944427448 DIIS: error= 1.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01944427448 IErMin= 1 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 4.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.701 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.21D-03 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.07D-05 CP: 1.00D+00 E= -1479.01948754629 Delta-E= -0.000043271811 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01948754629 IErMin= 2 ErrMin= 2.93D-05 ErrMax= 2.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-07 BMatP= 4.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=1.79D-04 DE=-4.33D-05 OVMax= 4.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 1.10D+00 E= -1479.01948932238 Delta-E= -0.000001776088 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01948932238 IErMin= 3 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 9.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.413D+00 0.639D+00 Coeff: -0.518D-01 0.413D+00 0.639D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=8.63D-07 MaxDP=4.53D-05 DE=-1.78D-06 OVMax= 2.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.39D-07 CP: 1.00D+00 1.11D+00 9.45D-01 E= -1479.01948956140 Delta-E= -0.000000239019 Rises=F Damp=F DIIS: error= 9.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01948956140 IErMin= 4 ErrMin= 9.24D-06 ErrMax= 9.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.876D-01 0.304D+00 0.782D+00 Coeff: 0.138D-02-0.876D-01 0.304D+00 0.782D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.36D-07 MaxDP=1.65D-05 DE=-2.39D-07 OVMax= 6.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.11D+00 1.08D+00 8.88D-01 E= -1479.01948963248 Delta-E= -0.000000071087 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01948963248 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 6.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.475D-01 0.800D-01 0.277D+00 0.688D+00 Coeff: 0.255D-02-0.475D-01 0.800D-01 0.277D+00 0.688D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=8.87D-08 MaxDP=4.17D-06 DE=-7.11D-08 OVMax= 1.60D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.79D-08 CP: 1.00D+00 1.11D+00 1.09D+00 9.20D-01 9.74D-01 E= -1479.01948963512 Delta-E= -0.000000002636 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01948963512 IErMin= 6 ErrMin= 6.88D-07 ErrMax= 6.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.781D-03-0.734D-02-0.752D-02 0.836D-02 0.288D+00 0.717D+00 Coeff: 0.781D-03-0.734D-02-0.752D-02 0.836D-02 0.288D+00 0.717D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.89D-06 DE=-2.64D-09 OVMax= 5.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.62D-08 CP: 1.00D+00 1.11D+00 1.09D+00 9.25D-01 1.04D+00 CP: 9.63D-01 E= -1479.01948963553 Delta-E= -0.000000000414 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01948963553 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-04 0.294D-02-0.118D-01-0.290D-01 0.188D-01 0.230D+00 Coeff-Com: 0.789D+00 Coeff: -0.436D-04 0.294D-02-0.118D-01-0.290D-01 0.188D-01 0.230D+00 Coeff: 0.789D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=8.19D-07 DE=-4.14D-10 OVMax= 1.93D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.11D-09 CP: 1.00D+00 1.11D+00 1.09D+00 9.28D-01 1.06D+00 CP: 1.02D+00 9.72D-01 E= -1479.01948963570 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01948963570 IErMin= 8 ErrMin= 5.96D-08 ErrMax= 5.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 2.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-04 0.209D-02-0.494D-02-0.149D-01-0.196D-01 0.378D-01 Coeff-Com: 0.358D+00 0.642D+00 Coeff: -0.946D-04 0.209D-02-0.494D-02-0.149D-01-0.196D-01 0.378D-01 Coeff: 0.358D+00 0.642D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.90D-09 MaxDP=2.17D-07 DE=-1.64D-10 OVMax= 5.53D-07 Error on total polarization charges = 0.00912 SCF Done: E(RM062X) = -1479.01948964 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0034 KE= 1.473953033168D+03 PE=-7.401318243249D+03 EE= 2.487710503777D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.91 (included in total energy above) Leave Link 502 at Wed Feb 28 06:40:58 2018, MaxMem= 3087007744 cpu: 10415.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 06:40:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60755552D+02 Leave Link 801 at Wed Feb 28 06:40:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 06:40:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 06:40:59 2018, MaxMem= 3087007744 cpu: 4.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 06:40:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 06:40:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43493 LenP2D= 93446. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 06:41:21 2018, MaxMem= 3087007744 cpu: 264.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 06:41:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 06:45:33 2018, MaxMem= 3087007744 cpu: 3019.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.29102944D-01-1.64864326D-01 1.30271348D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002281527 0.004387539 -0.001828540 2 6 0.001416836 -0.000208244 -0.000094673 3 6 0.001014054 -0.000811915 0.000630065 4 6 0.001393161 -0.000923449 -0.000124976 5 6 0.000575095 -0.000274259 0.000714406 6 6 0.000869033 -0.000643899 -0.000086717 7 6 0.000488229 0.000223716 0.000515368 8 8 -0.005796869 -0.002087322 -0.004270804 9 14 -0.007064098 0.002387167 -0.001213162 10 1 -0.000699415 -0.000308760 -0.000229081 11 6 0.001991260 0.000522693 0.001786040 12 6 0.002721227 -0.001091084 0.001307993 13 6 -0.000942383 0.000675202 -0.000035633 14 6 -0.000340345 0.000114049 0.000159129 15 6 -0.000145734 0.000210216 0.000087872 16 6 0.000043293 -0.000105047 0.000281806 17 6 0.000205585 -0.000059321 0.000248815 18 6 0.000008631 0.000025051 0.000085536 19 1 -0.000025154 0.000011352 0.000006837 20 1 -0.000004114 0.000005429 0.000004139 21 1 0.000023373 -0.000016705 0.000039855 22 1 0.000037848 -0.000024971 0.000037311 23 1 -0.000000339 0.000005871 0.000005088 24 1 0.000455707 0.000014080 0.000197748 25 1 0.000207949 -0.000277573 0.000232331 26 6 0.000754069 -0.000213843 0.000545115 27 6 0.001617005 -0.001370979 0.000215319 28 1 0.000010936 0.000091922 0.000042781 29 1 0.000109242 -0.000080471 0.000107850 30 1 0.000122308 -0.000089032 -0.000028081 31 1 -0.000025200 -0.000029310 -0.000004986 32 1 0.000027230 0.000034130 0.000085761 33 1 0.000154553 -0.000183714 -0.000037917 34 1 0.000372092 0.000221677 0.000252336 35 1 0.000150331 -0.000180838 0.000314344 36 1 0.000040657 0.000001169 0.000075856 37 1 0.000053006 -0.000060318 -0.000049742 38 1 0.000109489 -0.000109367 -0.000012523 39 8 0.000466489 0.000456746 -0.000579766 40 1 0.000504130 0.000363420 0.000330874 41 8 -0.003138244 -0.000843754 0.000463954 42 1 -0.000042448 0.000242748 -0.000177926 ------------------------------------------------------------------- Cartesian Forces: Max 0.007064098 RMS 0.001226077 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 06:45:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 300 Point Number: 29 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.000210 -0.406754 -1.063387 2 6 1.952087 -0.539117 0.757025 3 6 3.083354 -0.599128 1.565382 4 6 0.692106 -0.506749 1.364004 5 6 2.960432 -0.633755 2.947511 6 6 0.569475 -0.549386 2.744471 7 6 1.705181 -0.612499 3.539728 8 8 -0.791381 -0.421651 -1.538343 9 14 -2.098248 0.520086 -1.468710 10 1 0.096033 -0.000033 -1.603689 11 6 1.990489 -2.149429 -1.720639 12 6 3.729257 -0.066694 -1.610131 13 6 -2.603585 0.988858 0.253918 14 6 -3.530163 0.230882 0.973867 15 6 -2.046446 2.112449 0.871363 16 6 -3.893161 0.586029 2.266015 17 6 -2.404811 2.471422 2.163172 18 6 -3.331156 1.707897 2.860936 19 1 -3.982616 -0.638213 0.510653 20 1 -1.324181 2.717295 0.333339 21 1 -4.618879 -0.007742 2.807682 22 1 -1.964604 3.346515 2.624534 23 1 -3.616930 1.988778 3.867011 24 1 3.647229 0.637016 -2.440693 25 1 4.329681 0.420085 -0.842563 26 6 3.142218 -2.174438 -2.729384 27 6 4.299276 -1.400604 -2.096260 28 1 1.614613 -0.639551 4.618132 29 1 4.071341 -0.619387 1.121044 30 1 -0.198662 -0.448428 0.753021 31 1 3.425655 -3.196087 -2.986291 32 1 2.834768 -1.677735 -3.654145 33 1 4.681399 -1.968528 -1.243328 34 1 2.161492 -2.862029 -0.912058 35 1 1.022007 -2.364568 -2.169001 36 1 3.849538 -0.679364 3.563710 37 1 -0.414872 -0.522996 3.194865 38 1 5.126308 -1.256084 -2.793002 39 8 -1.758815 1.875346 -2.326555 40 1 -2.468697 2.509981 -2.448982 41 8 -3.344810 -0.331298 -2.094330 42 1 -3.125172 -0.983293 -2.763927 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11148 NET REACTION COORDINATE UP TO THIS POINT = 3.23143 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. Point Number 30 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 06:45:34 2018, MaxMem= 3087007744 cpu: 1.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.001544 -0.404402 -1.064320 2 6 0 1.954116 -0.539364 0.756899 3 6 0 3.084812 -0.600236 1.566252 4 6 0 0.694082 -0.508027 1.363797 5 6 0 2.961275 -0.634156 2.948486 6 6 0 0.570708 -0.550309 2.744307 7 6 0 1.705895 -0.612198 3.540401 8 8 0 -0.797654 -0.423898 -1.542931 9 14 0 -2.102543 0.521458 -1.469500 10 1 0 0.088338 -0.003278 -1.607924 11 6 0 1.993307 -2.148702 -1.718085 12 6 0 3.733137 -0.068256 -1.608243 13 6 0 -2.604955 0.989807 0.253836 14 6 0 -3.530693 0.231078 0.974095 15 6 0 -2.046709 2.112753 0.871469 16 6 0 -3.893104 0.585893 2.266439 17 6 0 -2.404535 2.471328 2.163527 18 6 0 -3.331127 1.707923 2.861101 19 1 0 -3.983118 -0.637983 0.510805 20 1 0 -1.324298 2.717394 0.333414 21 1 0 -4.618473 -0.008036 2.808386 22 1 0 -1.963940 3.346076 2.625158 23 1 0 -3.616869 1.988843 3.867169 24 1 0 3.654923 0.637403 -2.437478 25 1 0 4.333374 0.415411 -0.838555 26 6 0 3.143281 -2.174736 -2.728573 27 6 0 4.301567 -1.402539 -2.095927 28 1 0 1.614818 -0.638037 4.618797 29 1 0 4.073206 -0.620741 1.122825 30 1 0 -0.196604 -0.449911 0.752506 31 1 0 3.425242 -3.196588 -2.986365 32 1 0 2.835214 -1.677133 -3.652665 33 1 0 4.684010 -1.971642 -1.243928 34 1 0 2.167793 -2.858457 -0.907716 35 1 0 1.024431 -2.367638 -2.163749 36 1 0 3.850222 -0.679388 3.564964 37 1 0 -0.413962 -0.524066 3.194007 38 1 0 5.128166 -1.257992 -2.793187 39 8 0 -1.758284 1.875692 -2.327126 40 1 0 -2.462419 2.517743 -2.443537 41 8 0 -3.348297 -0.332042 -2.093814 42 1 0 -3.126403 -0.979471 -2.767124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.826829 0.000000 3 C 2.851619 1.391844 0.000000 4 C 2.759701 1.398925 2.401058 0.000000 5 C 4.132371 2.413795 1.388158 2.768990 0.000000 6 C 4.071145 2.421513 2.776873 1.386656 2.400734 7 C 4.618880 2.795497 2.408074 2.402545 1.388101 8 O 2.839887 3.588146 4.977114 3.268245 5.860596 9 Si 4.226691 4.747492 6.114134 4.111998 6.818819 10 H 2.028981 3.059560 4.405748 3.074545 5.423343 11 C 1.862809 2.952465 3.791570 3.725291 5.000770 12 C 1.845877 2.996791 3.283405 4.273438 4.656157 13 C 4.990109 4.834932 6.051787 3.789349 6.393849 14 C 5.929976 5.542913 6.693776 4.306608 6.840504 15 C 5.145067 4.801402 5.845986 3.823979 6.077781 16 C 6.842625 6.142874 7.112558 4.801427 6.995442 17 C 6.172711 5.480941 6.318558 4.372363 6.249168 18 C 6.950412 6.116515 6.940353 4.832666 6.714707 19 H 6.192880 5.943150 7.146400 4.756121 7.359816 20 H 4.770797 4.640454 5.653920 3.941940 6.036358 21 H 7.679817 6.905783 7.825228 5.528117 7.606854 22 H 6.588126 5.825651 6.494964 4.848735 6.340704 23 H 7.849445 6.863052 7.543877 5.575440 7.141153 24 H 2.388426 3.805466 4.229259 4.952603 5.577331 25 H 2.482035 3.019592 2.893707 4.352877 4.162442 26 C 2.684657 4.029525 4.574713 5.052127 5.885195 27 C 2.711198 3.793971 3.941540 5.077774 5.275690 28 H 5.701050 3.878030 3.388266 3.385215 2.145437 29 H 3.020297 2.151991 1.083499 3.389580 2.137665 30 H 2.852155 2.152585 3.384151 1.081840 3.850776 31 H 3.676611 4.820485 5.251977 5.797543 6.481033 32 H 3.002395 4.638438 5.334708 5.578185 6.684227 33 H 3.111932 3.675193 3.512164 4.986173 4.725782 34 H 2.464660 2.862655 3.472896 3.585543 4.521883 35 H 2.453118 3.568906 4.613219 4.001358 5.735092 36 H 4.992344 3.391172 2.141720 3.851716 1.082736 37 H 4.897177 3.398165 3.859639 2.139554 3.385945 38 H 3.673330 4.816028 4.859284 6.124056 6.168582 39 O 4.574912 5.396816 6.689110 5.031812 7.510370 40 H 5.510729 6.252558 7.521434 5.797808 8.271930 41 O 5.448476 6.023714 7.406275 5.322300 8.082497 42 H 5.433791 6.198718 7.582952 5.646492 8.357467 6 7 8 9 10 6 C 0.000000 7 C 1.387892 0.000000 8 O 4.502089 5.669522 0.000000 9 Si 5.104030 6.394410 1.613017 0.000000 10 H 4.412917 5.430702 0.982917 2.257093 0.000000 11 C 4.948897 5.485902 3.285588 4.895665 2.871217 12 C 5.401668 5.560047 4.545197 5.867041 3.645379 13 C 4.319634 5.652553 2.914321 1.855169 3.421431 14 C 4.534943 5.892274 3.772786 2.845187 4.451868 15 C 4.177356 5.350757 3.718073 2.831161 3.896589 16 C 4.630868 5.865764 5.011267 4.143368 5.586564 17 C 4.280148 5.319732 4.970134 4.134257 5.153828 18 C 4.509719 5.587128 5.509868 4.655236 5.881593 19 H 5.072825 6.445462 3.796162 2.966896 4.633424 20 H 4.481220 5.527479 3.696720 2.945895 3.628552 21 H 5.217832 6.395192 5.805649 4.991050 6.454292 22 H 4.649780 5.474787 5.739851 4.976334 5.774860 23 H 5.024332 5.933296 6.560372 5.738156 6.904618 24 H 6.146050 6.410558 4.663905 5.839421 3.717413 25 H 5.284616 5.209116 5.246717 6.467640 4.334462 26 C 6.261734 6.618734 4.472376 6.031036 3.912002 27 C 6.170370 6.255426 5.221647 6.716160 4.466249 28 H 2.147458 1.082544 6.620633 7.227071 6.442447 29 H 3.860266 3.383624 5.556103 6.794457 4.870054 30 H 2.136848 3.379083 2.372966 3.084391 2.419154 31 H 6.927608 7.227303 5.253967 6.832361 4.819985 32 H 6.878878 7.358645 4.383983 5.829361 3.811572 33 H 5.903003 5.797159 5.703819 7.233514 5.012699 34 H 4.606029 5.004475 3.889017 5.474961 3.600899 35 H 5.253338 6.006937 2.735605 4.313562 2.602961 36 H 3.383098 2.145521 6.910761 7.888172 6.431770 37 H 1.082819 2.149779 4.753508 5.068799 4.856137 38 H 7.206599 7.227955 6.113443 7.563183 5.327196 39 O 6.085156 7.253827 2.612640 1.639508 2.730896 40 H 6.747335 7.935924 3.497969 2.250203 3.682412 41 O 6.230061 7.574148 2.611070 1.634055 3.486350 42 H 6.650465 7.954298 2.688937 2.232690 3.554048 11 12 13 14 15 11 C 0.000000 12 C 2.714283 0.000000 13 C 5.906159 6.690161 0.000000 14 C 6.589822 7.715005 1.396937 0.000000 15 C 6.417750 6.656756 1.397898 2.398634 0.000000 16 C 7.616054 8.579081 2.423437 1.388305 2.772439 17 C 7.466767 7.638505 2.425283 2.775194 1.387815 18 C 8.011997 8.545974 2.800152 2.404515 2.402552 19 H 6.554988 8.022191 2.148270 1.083786 3.383239 20 H 6.236509 6.091595 2.151970 3.385325 1.084883 21 H 8.293794 9.447732 3.402304 2.145942 3.855304 22 H 8.044635 7.876296 3.403833 3.857971 2.145545 23 H 8.932436 9.393316 3.883069 3.386303 3.384520 24 H 3.322782 1.091651 6.823007 7.964735 6.755324 25 H 3.581085 1.089329 7.047245 8.072374 6.819869 26 C 1.531080 2.457707 7.207726 8.002476 7.634060 27 C 2.455116 1.530117 7.677549 8.569600 7.839855 28 H 6.525445 6.602118 6.285639 6.365179 5.917441 29 H 3.838153 2.807066 6.924366 7.652908 6.707350 30 H 3.712872 4.600181 2.849844 3.410131 3.162956 31 H 2.181064 3.432270 8.024218 8.707420 8.544837 32 H 2.161894 2.752165 7.208935 8.097712 7.659256 33 H 2.737893 2.158648 8.008900 8.789365 8.152286 34 H 1.091282 3.275098 6.239989 6.749754 6.755773 35 H 1.088701 3.596225 5.503598 6.111345 6.222407 36 H 5.789440 5.210495 7.444400 7.875243 7.058666 37 H 5.706403 6.361431 3.966972 3.900290 3.874644 38 H 3.431698 2.183041 8.610349 9.559580 8.733296 39 O 5.535442 5.869535 2.857098 4.091974 3.220310 40 H 6.492725 6.765355 3.103341 4.248559 3.365426 41 O 5.654569 7.102962 2.794870 3.124490 4.057593 42 H 5.355279 7.016168 3.643646 3.952922 4.895605 16 17 18 19 20 16 C 0.000000 17 C 2.404432 0.000000 18 C 1.388665 1.388513 0.000000 19 H 2.142015 3.858915 3.384119 0.000000 20 H 3.857285 2.139340 3.381656 4.284781 0.000000 21 H 1.082875 3.385943 2.145822 2.465642 4.940147 22 H 3.386586 1.082780 2.146722 4.941689 2.460990 23 H 2.146372 2.145912 1.082930 4.277796 4.274821 24 H 8.893942 7.826210 8.833224 8.286051 6.066040 25 H 8.794600 7.657592 8.608288 8.490845 6.219477 26 C 9.059908 8.734805 9.393480 7.977515 7.298491 27 C 9.494037 8.838643 9.617958 8.718693 7.384166 28 H 6.113002 5.643731 5.749382 6.943521 6.185615 29 H 8.137931 7.252936 7.954145 8.079556 6.395261 30 H 4.126620 3.924229 4.350592 3.798878 3.388090 31 H 9.770226 9.624602 10.192920 8.582567 8.279750 32 H 9.242691 8.859616 9.587049 8.056299 7.245843 33 H 9.614080 9.033172 9.727943 8.942977 7.782983 34 H 7.659849 7.664550 8.080466 6.691518 6.695164 35 H 7.247901 7.341575 7.799372 5.934685 6.132691 36 H 7.952748 7.142340 7.600424 8.407783 6.982600 37 H 3.767866 3.741210 3.688150 4.466701 4.418005 38 H 10.506333 9.757993 10.598455 9.711656 8.198391 39 O 5.227034 4.575849 5.423992 4.395714 2.824054 40 H 5.287985 4.607662 5.435959 4.582496 3.007763 41 O 4.489012 5.184065 5.358446 2.698266 4.391705 42 H 5.326815 6.061388 6.240266 3.405201 5.150508 21 22 23 24 25 21 H 0.000000 22 H 4.281377 0.000000 23 H 2.472197 2.473226 0.000000 24 H 9.817574 8.033605 9.718741 0.000000 25 H 9.675487 7.761590 9.371547 1.751037 0.000000 26 C 9.777389 9.231767 10.321765 2.873089 3.420139 27 C 10.274437 9.170309 10.476718 2.167064 2.210642 28 H 6.521381 5.714479 5.902202 7.455186 6.187325 29 H 8.874785 7.378332 8.571966 3.799163 2.233452 30 H 4.896409 4.586918 5.229422 5.117862 4.878623 31 H 10.413806 10.165576 11.110849 3.879886 4.299341 32 H 10.004425 9.363523 10.564879 2.739650 3.813456 33 H 10.335046 9.351106 10.522041 3.048065 2.446486 34 H 8.245467 8.249161 8.930743 4.095457 3.925906 35 H 7.882399 8.031844 8.768841 4.003085 4.522235 36 H 8.528887 7.133869 7.935253 6.148283 4.563222 37 H 4.253575 4.207615 4.126314 7.044037 6.299316 38 H 11.310923 10.042603 11.462020 2.426828 2.693058 39 O 6.172730 5.170052 6.468109 5.554129 6.438677 40 H 6.213761 5.160066 6.437197 6.399811 7.292364 41 O 5.074436 6.141148 6.402497 7.078348 7.819363 42 H 5.852886 7.009877 7.284593 6.979207 7.830284 26 27 28 29 30 26 C 0.000000 27 C 1.529103 0.000000 28 H 7.660385 7.272593 0.000000 29 H 4.255929 3.320199 4.273850 0.000000 30 H 5.123258 5.408754 4.273740 4.289243 0.000000 31 H 1.090936 2.186193 8.225711 4.892882 5.885675 32 H 1.093828 2.156161 8.425330 5.045186 5.486668 33 H 2.149247 1.093638 6.750554 2.792764 5.488334 34 H 2.175908 2.843332 5.981504 3.572264 3.761357 35 H 2.201310 3.416964 7.024458 4.811263 3.697722 36 H 6.507260 5.724713 2.471702 2.452998 4.933496 37 H 7.103214 7.140822 2.481726 4.943058 2.452279 38 H 2.187318 1.091022 8.225902 4.105384 6.448109 39 O 6.371222 6.893624 8.120499 7.220846 4.163101 40 H 7.316042 7.825660 8.744105 8.079815 4.914832 41 O 6.777833 7.724402 8.353759 8.093752 4.248364 42 H 6.382717 7.470223 8.783370 8.191139 4.609984 31 32 33 34 35 31 H 0.000000 32 H 1.760918 0.000000 33 H 2.474081 3.050705 0.000000 34 H 2.452814 3.061981 2.689019 0.000000 35 H 2.669785 2.443891 3.794127 1.767994 0.000000 36 H 7.031132 7.356623 5.048817 5.252025 6.607075 37 H 7.751056 7.665744 6.912312 5.379496 5.845792 38 H 2.587551 2.484353 1.762605 3.857499 4.297458 39 O 7.282278 5.956496 7.581454 6.311971 5.077011 40 H 8.222700 6.864684 8.524382 7.259555 6.008606 41 O 7.408313 6.517291 8.241877 6.181978 4.823825 42 H 6.920096 6.067272 8.019169 5.917474 4.418199 36 37 38 39 40 36 H 0.000000 37 H 4.283107 0.000000 38 H 6.511067 8.191479 0.000000 39 O 8.526459 6.168383 7.580263 0.000000 40 H 9.282950 6.725376 8.485011 0.959993 0.000000 41 O 9.163029 6.050475 8.555520 2.730690 3.004724 42 H 9.426488 6.565045 8.259307 3.196452 3.574366 41 42 41 O 0.000000 42 H 0.960076 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3486745 0.1831521 0.1343370 Leave Link 202 at Wed Feb 28 06:45:34 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1960.0925346596 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029715527 Hartrees. Nuclear repulsion after empirical dispersion term = 1960.0895631068 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3666 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.36% GePol: Cavity surface area = 410.549 Ang**2 GePol: Cavity volume = 512.822 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157937690 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1960.0737693378 Hartrees. Leave Link 301 at Wed Feb 28 06:45:35 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43487 LenP2D= 93428. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.33D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 06:45:37 2018, MaxMem= 3087007744 cpu: 33.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 06:45:38 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000148 -0.000028 0.000111 Rot= 1.000000 -0.000005 0.000012 0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45795939808 Leave Link 401 at Wed Feb 28 06:45:46 2018, MaxMem= 3087007744 cpu: 95.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 5.57D-15 for 2670 647. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-14 for 1499 1471. E= -1479.01981858057 DIIS: error= 1.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.01981858057 IErMin= 1 ErrMin= 1.91D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 4.10D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=1.07D-03 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.02D-05 CP: 1.00D+00 E= -1479.01986349362 Delta-E= -0.000044913045 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.01986349362 IErMin= 2 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-01 0.110D+01 Coeff: -0.983D-01 0.110D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=1.84D-04 DE=-4.49D-05 OVMax= 5.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.10D+00 E= -1479.01986531738 Delta-E= -0.000001823763 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.01986531738 IErMin= 3 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-01 0.481D+00 0.579D+00 Coeff: -0.601D-01 0.481D+00 0.579D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=8.14D-05 DE=-1.82D-06 OVMax= 1.73D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.11D+00 9.02D-01 E= -1479.01986571576 Delta-E= -0.000000398379 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.01986571576 IErMin= 4 ErrMin= 5.98D-06 ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-08 BMatP= 5.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02-0.647D-01 0.218D+00 0.848D+00 Coeff: -0.171D-02-0.647D-01 0.218D+00 0.848D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=2.18D-05 DE=-3.98D-07 OVMax= 6.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.11D+00 1.02D+00 9.62D-01 E= -1479.01986577443 Delta-E= -0.000000058669 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.01986577443 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 5.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.424D-01 0.395D-01 0.262D+00 0.739D+00 Coeff: 0.226D-02-0.424D-01 0.395D-01 0.262D+00 0.739D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=8.46D-06 DE=-5.87D-08 OVMax= 1.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.92D-08 CP: 1.00D+00 1.11D+00 1.04D+00 9.99D-01 9.21D-01 E= -1479.01986577680 Delta-E= -0.000000002369 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.01986577680 IErMin= 6 ErrMin= 8.43D-07 ErrMax= 8.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.122D-01-0.379D-02 0.314D-01 0.344D+00 0.639D+00 Coeff: 0.112D-02-0.122D-01-0.379D-02 0.314D-01 0.344D+00 0.639D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=3.36D-06 DE=-2.37D-09 OVMax= 7.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 1.11D+00 1.04D+00 1.01D+00 9.78D-01 CP: 9.39D-01 E= -1479.01986577740 Delta-E= -0.000000000598 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.01986577740 IErMin= 7 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 5.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-04 0.148D-02-0.685D-02-0.255D-01 0.230D-01 0.218D+00 Coeff-Com: 0.790D+00 Coeff: 0.638D-04 0.148D-02-0.685D-02-0.255D-01 0.230D-01 0.218D+00 Coeff: 0.790D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.65D-07 DE=-5.98D-10 OVMax= 2.66D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.11D+00 1.04D+00 1.01D+00 1.01D+00 CP: 9.94D-01 9.41D-01 E= -1479.01986577757 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.01986577757 IErMin= 8 ErrMin= 5.81D-08 ErrMax= 5.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-12 BMatP= 4.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-04 0.208D-02-0.302D-02-0.161D-01-0.271D-01 0.331D-01 Coeff-Com: 0.366D+00 0.645D+00 Coeff: -0.934D-04 0.208D-02-0.302D-02-0.161D-01-0.271D-01 0.331D-01 Coeff: 0.366D+00 0.645D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.99D-09 MaxDP=3.37D-07 DE=-1.73D-10 OVMax= 6.01D-07 Error on total polarization charges = 0.00912 SCF Done: E(RM062X) = -1479.01986578 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0034 KE= 1.473948389761D+03 PE=-7.400184145524D+03 EE= 2.487142120647D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.91 (included in total energy above) Leave Link 502 at Wed Feb 28 07:00:24 2018, MaxMem= 3087007744 cpu: 10468.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 07:00:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60175644D+02 Leave Link 801 at Wed Feb 28 07:00:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 07:00:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 07:00:24 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 07:00:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 07:00:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43487 LenP2D= 93428. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 07:00:47 2018, MaxMem= 3087007744 cpu: 265.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 07:00:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 07:04:59 2018, MaxMem= 3087007744 cpu: 3020.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.19648549D-01-1.48190204D-01 1.35283846D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002443149 0.003976500 -0.001500934 2 6 0.001359561 -0.000120099 -0.000073659 3 6 0.001000308 -0.000713782 0.000566498 4 6 0.001322783 -0.000831163 -0.000159637 5 6 0.000581466 -0.000287790 0.000631131 6 6 0.000830760 -0.000629652 -0.000135002 7 6 0.000488011 0.000178180 0.000411441 8 8 -0.006064938 -0.002252227 -0.004027312 9 14 -0.006590091 0.001997380 -0.001315177 10 1 0.000029866 0.000025395 -0.000274828 11 6 0.001876868 0.000476164 0.001720409 12 6 0.002620571 -0.001019616 0.001282317 13 6 -0.000928212 0.000637915 -0.000088171 14 6 -0.000375224 0.000160831 0.000142598 15 6 -0.000201253 0.000208300 0.000056477 16 6 0.000041238 -0.000078750 0.000289478 17 6 0.000184849 -0.000068268 0.000238629 18 6 0.000038541 0.000010383 0.000135288 19 1 -0.000031519 0.000016721 0.000008805 20 1 -0.000010804 0.000007202 0.000003389 21 1 0.000023652 -0.000016388 0.000040397 22 1 0.000038142 -0.000025489 0.000035029 23 1 0.000007238 0.000001650 0.000013315 24 1 0.000419771 0.000020204 0.000180959 25 1 0.000192329 -0.000253185 0.000214656 26 6 0.000724959 -0.000189421 0.000569536 27 6 0.001542395 -0.001285163 0.000256010 28 1 0.000012609 0.000079343 0.000030422 29 1 0.000100660 -0.000071607 0.000092337 30 1 0.000110402 -0.000082112 -0.000032442 31 1 -0.000024322 -0.000026183 0.000003507 32 1 0.000028922 0.000031124 0.000082134 33 1 0.000139754 -0.000165778 -0.000028124 34 1 0.000334112 0.000201537 0.000227912 35 1 0.000134072 -0.000152613 0.000292975 36 1 0.000039413 -0.000008390 0.000064218 37 1 0.000050529 -0.000063107 -0.000048399 38 1 0.000100841 -0.000102037 -0.000004932 39 8 0.000291444 0.000373483 -0.000522776 40 1 0.000451820 0.000350655 0.000343139 41 8 -0.003245845 -0.000497621 0.000458087 42 1 -0.000088827 0.000187475 -0.000179699 ------------------------------------------------------------------- Cartesian Forces: Max 0.006590091 RMS 0.001180914 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 07:04:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 300 Point Number: 30 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.001544 -0.404402 -1.064320 2 6 1.954116 -0.539364 0.756899 3 6 3.084812 -0.600236 1.566252 4 6 0.694082 -0.508027 1.363797 5 6 2.961275 -0.634156 2.948486 6 6 0.570708 -0.550309 2.744307 7 6 1.705895 -0.612198 3.540401 8 8 -0.797654 -0.423898 -1.542931 9 14 -2.102543 0.521458 -1.469500 10 1 0.088338 -0.003278 -1.607924 11 6 1.993307 -2.148702 -1.718085 12 6 3.733137 -0.068256 -1.608243 13 6 -2.604955 0.989807 0.253836 14 6 -3.530693 0.231078 0.974095 15 6 -2.046709 2.112753 0.871469 16 6 -3.893104 0.585893 2.266439 17 6 -2.404535 2.471328 2.163527 18 6 -3.331127 1.707923 2.861101 19 1 -3.983118 -0.637983 0.510805 20 1 -1.324298 2.717394 0.333414 21 1 -4.618473 -0.008036 2.808386 22 1 -1.963940 3.346076 2.625158 23 1 -3.616869 1.988843 3.867169 24 1 3.654923 0.637403 -2.437478 25 1 4.333374 0.415411 -0.838555 26 6 3.143281 -2.174736 -2.728573 27 6 4.301567 -1.402539 -2.095927 28 1 1.614818 -0.638037 4.618797 29 1 4.073206 -0.620741 1.122825 30 1 -0.196604 -0.449911 0.752506 31 1 3.425242 -3.196588 -2.986365 32 1 2.835214 -1.677133 -3.652665 33 1 4.684010 -1.971642 -1.243928 34 1 2.167793 -2.858457 -0.907716 35 1 1.024431 -2.367638 -2.163749 36 1 3.850222 -0.679388 3.564964 37 1 -0.413962 -0.524066 3.194007 38 1 5.128166 -1.257992 -2.793187 39 8 -1.758284 1.875692 -2.327126 40 1 -2.462419 2.517743 -2.443537 41 8 -3.348297 -0.332042 -2.093814 42 1 -3.126403 -0.979471 -2.767124 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11148 NET REACTION COORDINATE UP TO THIS POINT = 3.34291 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. Point Number 31 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 07:04:59 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.003028 -0.402138 -1.065136 2 6 0 1.956167 -0.539460 0.756798 3 6 0 3.086341 -0.601264 1.567070 4 6 0 0.696056 -0.509240 1.363517 5 6 0 2.962183 -0.634623 2.949390 6 6 0 0.571965 -0.551274 2.744062 7 6 0 1.706651 -0.611970 3.540957 8 8 0 -0.804092 -0.426354 -1.547471 9 14 0 -2.106738 0.522657 -1.470409 10 1 0 0.082914 -0.006190 -1.612048 11 6 0 1.996109 -2.147958 -1.715507 12 6 0 3.737070 -0.069741 -1.606316 13 6 0 -2.606376 0.990781 0.253660 14 6 0 -3.531290 0.231368 0.974295 15 6 0 -2.047053 2.113077 0.871533 16 6 0 -3.893037 0.585793 2.266883 17 6 0 -2.404255 2.471218 2.163889 18 6 0 -3.331037 1.707929 2.861342 19 1 0 -3.983760 -0.637628 0.510950 20 1 0 -1.324541 2.717564 0.333448 21 1 0 -4.618026 -0.008328 2.809122 22 1 0 -1.963223 3.345603 2.625786 23 1 0 -3.616657 1.988832 3.867451 24 1 0 3.662467 0.637805 -2.434287 25 1 0 4.336944 0.411032 -0.834554 26 6 0 3.144393 -2.175010 -2.727671 27 6 0 4.303893 -1.404442 -2.095479 28 1 0 1.615060 -0.636691 4.619330 29 1 0 4.075081 -0.621982 1.124438 30 1 0 -0.194558 -0.451381 0.751886 31 1 0 3.424854 -3.197092 -2.986224 32 1 0 2.835786 -1.676594 -3.651164 33 1 0 4.686559 -1.974625 -1.244322 34 1 0 2.173711 -2.855027 -0.903480 35 1 0 1.026759 -2.370172 -2.158539 36 1 0 3.850975 -0.679638 3.566108 37 1 0 -0.413019 -0.525267 3.193100 38 1 0 5.130061 -1.259827 -2.793215 39 8 0 -1.757915 1.876030 -2.327683 40 1 0 -2.456458 2.525402 -2.437435 41 8 0 -3.352125 -0.332432 -2.093329 42 1 0 -3.128455 -0.975930 -2.769909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827703 0.000000 3 C 2.853372 1.391997 0.000000 4 C 2.760073 1.398892 2.400701 0.000000 5 C 4.134059 2.414245 1.388285 2.768762 0.000000 6 C 4.071876 2.421853 2.776670 1.386748 2.400468 7 C 4.620385 2.796257 2.408296 2.402727 1.388101 8 O 2.848360 3.597427 4.986625 3.275846 5.869409 9 Si 4.231981 4.753498 6.120258 4.117233 6.824066 10 H 2.035368 3.066739 4.413783 3.079446 5.430638 11 C 1.863039 2.949771 3.788955 3.722354 4.998473 12 C 1.846690 2.996091 3.282734 4.273269 4.655534 13 C 4.992599 4.838551 6.055302 3.793139 6.396697 14 C 5.932056 5.545598 6.696096 4.309345 6.842231 15 C 5.145886 4.803632 5.848346 3.826649 6.079456 16 C 6.844117 6.144895 7.114110 4.803639 6.996375 17 C 6.173081 5.482460 6.320047 4.374432 6.249953 18 C 6.951392 6.118364 6.941920 4.834955 6.715647 19 H 6.195250 5.945822 7.148639 4.758575 7.361529 20 H 4.770879 4.642249 5.656176 3.944124 6.037906 21 H 7.681362 6.907542 7.826336 5.529933 7.607331 22 H 6.587839 5.826530 6.495902 4.850248 6.340863 23 H 7.850351 6.864749 7.545232 5.577593 7.141882 24 H 2.389517 3.805317 4.228247 4.953647 5.576150 25 H 2.482253 3.017273 2.890770 4.351376 4.159518 26 C 2.685109 4.028453 4.574369 5.050442 5.885152 27 C 2.712969 3.794141 3.942309 5.077650 5.276695 28 H 5.702517 3.878783 3.388542 3.385430 2.145564 29 H 3.022577 2.152154 1.083494 3.389347 2.137557 30 H 2.851907 2.152533 3.383975 1.081958 3.850664 31 H 3.677491 4.819779 5.252181 5.795786 6.481653 32 H 3.000877 4.636479 5.333768 5.575678 6.683486 33 H 3.115471 3.676849 3.514362 4.987212 4.728244 34 H 2.464129 2.857569 3.466405 3.581265 4.516247 35 H 2.453933 3.565739 4.609889 3.997162 5.731398 36 H 4.994030 3.391485 2.141719 3.851487 1.082737 37 H 4.897450 3.398354 3.859439 2.139551 3.385756 38 H 3.674265 4.816132 4.860307 6.123903 6.169934 39 O 4.574797 5.398428 6.691257 5.033532 7.512004 40 H 5.508240 6.250421 7.518958 5.796088 8.268331 41 O 5.453411 6.028602 7.411116 5.326238 8.086458 42 H 5.437610 6.203350 7.587718 5.650655 8.361982 6 7 8 9 10 6 C 0.000000 7 C 1.387889 0.000000 8 O 4.508480 5.677181 0.000000 9 Si 5.107890 6.398679 1.613520 0.000000 10 H 4.417237 5.436630 0.983609 2.257059 0.000000 11 C 4.946245 5.483926 3.291395 4.901592 2.873706 12 C 5.401440 5.559769 4.555522 5.875330 3.654713 13 C 4.322254 5.654850 2.915574 1.855045 3.421563 14 C 4.536663 5.893640 3.772203 2.844429 4.450626 15 C 4.179041 5.351822 3.720920 2.831553 3.898234 16 C 4.632156 5.866379 5.011519 4.142729 5.586120 17 C 4.281349 5.319954 4.972991 4.134432 5.155702 18 C 4.511227 5.587674 5.511646 4.654873 5.882557 19 H 5.074335 6.446888 3.793682 2.965679 4.630731 20 H 4.482532 5.528294 3.700398 2.946752 3.631077 21 H 5.218719 6.395428 5.805235 4.990281 6.453339 22 H 4.650464 5.474294 5.743459 4.976790 5.777580 23 H 5.025803 5.933664 6.562395 5.737793 6.905928 24 H 6.146577 6.410202 4.676432 5.850303 3.728807 25 H 5.282764 5.206733 5.257349 6.475941 4.344577 26 C 6.260493 6.618602 4.476740 6.035934 3.914212 27 C 6.170603 6.256444 5.229577 6.723141 4.472749 28 H 2.147551 1.082539 6.627668 7.230546 6.447874 29 H 3.860052 3.383655 5.566300 6.801346 4.879032 30 H 2.136891 3.379245 2.378907 3.089300 2.421439 31 H 6.926436 7.227667 5.256519 6.836135 4.820662 32 H 6.876783 7.357647 4.386039 5.832747 3.811371 33 H 5.904491 5.799618 5.712818 7.241299 5.020309 34 H 4.601894 5.000247 3.896215 5.482007 3.604078 35 H 5.248878 6.003147 2.739315 4.319813 2.603441 36 H 3.382919 2.145539 6.919717 7.893438 6.439341 37 H 1.082823 2.149773 4.757703 5.071010 4.858481 38 H 7.206922 7.229190 6.120516 7.569565 5.332959 39 O 6.086275 7.254950 2.611414 1.639578 2.728285 40 H 6.744271 7.931945 3.497887 2.251318 3.679488 41 O 6.232714 7.577237 2.607538 1.634073 3.483899 42 H 6.654121 7.958501 2.683105 2.231226 3.548793 11 12 13 14 15 11 C 0.000000 12 C 2.713273 0.000000 13 C 5.908651 6.695037 0.000000 14 C 6.591537 7.718761 1.396957 0.000000 15 C 6.418438 6.660368 1.397912 2.398823 0.000000 16 C 7.616749 8.581954 2.423341 1.388259 2.772590 17 C 7.466572 7.641125 2.425185 2.775297 1.387820 18 C 8.012108 8.548579 2.799900 2.404429 2.402519 19 H 6.557212 8.025990 2.148279 1.083777 3.383376 20 H 6.236845 6.095216 2.152033 3.385498 1.084879 21 H 8.294399 9.450264 3.402256 2.145936 3.855453 22 H 8.043777 7.878363 3.403794 3.858071 2.145589 23 H 8.932277 9.395592 3.882816 3.386195 3.384467 24 H 3.324736 1.091661 6.829936 7.970807 6.760435 25 H 3.578270 1.089316 7.051950 8.075477 6.823716 26 C 1.530937 2.457816 7.209848 8.003746 7.634990 27 C 2.454193 1.530358 7.681625 8.572601 7.842871 28 H 6.523748 6.601744 6.287151 6.365904 5.917625 29 H 3.836145 2.806464 6.928284 7.655562 6.710069 30 H 3.710177 4.600485 2.853931 3.413121 3.165833 31 H 2.180991 3.432484 8.025638 8.707927 8.545289 32 H 2.161946 2.752397 7.209692 8.097830 7.658884 33 H 2.736892 2.158970 8.014017 8.793276 8.156450 34 H 1.091273 3.270457 6.243271 6.752697 6.756299 35 H 1.088713 3.597599 5.505848 6.112157 6.223277 36 H 5.787222 5.209503 7.447146 7.876881 7.060221 37 H 5.703634 6.361221 3.968566 3.901180 3.875642 38 H 3.431018 2.182993 8.614008 9.562259 8.736007 39 O 5.537142 5.873777 2.857776 4.093022 3.220990 40 H 6.495139 6.766485 3.101537 4.249442 3.359597 41 O 5.660608 7.110757 2.795602 3.124146 4.058834 42 H 5.361583 7.022148 3.644515 3.954606 4.896069 16 17 18 19 20 16 C 0.000000 17 C 2.404560 0.000000 18 C 1.388673 1.388515 0.000000 19 H 2.142030 3.859012 3.384084 0.000000 20 H 3.857433 2.139389 3.381662 4.284888 0.000000 21 H 1.082872 3.386038 2.145834 2.465747 4.940293 22 H 3.386671 1.082777 2.146713 4.941784 2.461131 23 H 2.146327 2.145865 1.082932 4.277752 4.274813 24 H 8.898840 7.830054 8.837304 8.292522 6.070914 25 H 8.796706 7.660209 8.610431 8.493773 6.223884 26 C 9.060521 8.735119 9.393906 7.978895 7.299254 27 C 9.496363 8.840940 9.620243 8.721621 7.387144 28 H 6.112905 5.642977 5.749056 6.944464 6.185553 29 H 8.139705 7.254664 7.955872 8.082173 6.397980 30 H 4.129128 3.926589 4.353151 3.801419 3.390304 31 H 9.770205 9.624548 10.192905 8.583044 8.280105 32 H 9.242226 8.858737 9.586315 8.056603 7.245280 33 H 9.617368 9.036651 9.731367 8.946673 7.787125 34 H 7.661324 7.663904 8.080637 6.695664 6.694888 35 H 7.247515 7.341274 7.798749 5.935753 6.133813 36 H 7.953554 7.142970 7.601214 8.409448 6.984056 37 H 3.768668 3.742088 3.689452 4.467297 4.418646 38 H 10.508435 9.760097 10.600554 9.714235 8.201069 39 O 5.228145 4.576705 5.424845 4.396669 2.824466 40 H 5.287386 4.601939 5.432328 4.585890 2.999326 41 O 4.488561 5.184864 5.358384 2.697105 4.393497 42 H 5.328493 6.062150 6.241404 3.407349 5.150420 21 22 23 24 25 21 H 0.000000 22 H 4.281406 0.000000 23 H 2.472134 2.473136 0.000000 24 H 9.822290 8.036473 9.722284 0.000000 25 H 9.676969 7.763876 9.373264 1.750855 0.000000 26 C 9.777819 9.231707 10.322064 2.875135 3.419603 27 C 10.276424 9.172242 10.478834 2.167254 2.210650 28 H 6.520971 5.712880 5.901657 7.454511 6.184757 29 H 8.876082 7.379491 8.573406 3.797609 2.230098 30 H 4.898529 4.588765 5.231840 5.120025 4.878017 31 H 10.413558 10.165279 11.110785 3.881691 4.298855 32 H 10.003886 9.362321 10.564040 2.742377 3.813784 33 H 10.337893 9.354259 10.525331 3.047880 2.445710 34 H 8.247109 8.247288 8.930460 4.093854 3.918095 35 H 7.881596 8.031179 8.767826 4.008855 4.521654 36 H 8.529224 7.133840 7.935809 6.146213 4.559775 37 H 4.254027 4.208160 4.127800 7.044842 6.297682 38 H 11.312720 10.044413 11.464001 2.425627 2.693911 39 O 6.173962 5.170943 6.468951 5.561035 6.443832 40 H 6.214381 5.152884 6.433161 6.403458 7.293155 41 O 5.073616 6.142234 6.402276 7.089577 7.826815 42 H 5.854969 7.010488 7.285788 6.988090 7.835908 26 27 28 29 30 26 C 0.000000 27 C 1.529013 0.000000 28 H 7.660530 7.273784 0.000000 29 H 4.256385 3.321515 4.273896 0.000000 30 H 5.121211 5.408500 4.273896 4.289255 0.000000 31 H 1.090945 2.186259 8.226510 4.894030 5.883242 32 H 1.093844 2.156283 8.424526 5.045238 5.483701 33 H 2.149129 1.093623 6.753265 2.795455 5.489118 34 H 2.175390 2.839496 5.977837 3.565690 3.758517 35 H 2.201449 3.417049 7.020724 4.808988 3.693771 36 H 6.507461 5.725736 2.471929 2.452611 4.933384 37 H 7.101575 7.140818 2.481865 4.942849 2.452083 38 H 2.187403 1.091009 8.227354 4.107046 6.447704 39 O 6.372091 6.896444 8.121067 7.223645 4.164693 40 H 7.317626 7.827066 8.739224 8.077993 4.914183 41 O 6.782495 7.730707 8.356153 8.099459 4.252014 42 H 6.386565 7.475178 8.787314 8.196472 4.613669 31 32 33 34 35 31 H 0.000000 32 H 1.760983 0.000000 33 H 2.473974 3.050749 0.000000 34 H 2.453608 3.062159 2.684341 0.000000 35 H 2.668281 2.445723 3.792939 1.767981 0.000000 36 H 7.032227 7.356191 5.051280 5.246213 6.603460 37 H 7.749320 7.663174 6.913540 5.375957 5.840947 38 H 2.588045 2.484646 1.762584 3.854318 4.297996 39 O 7.282263 5.956075 7.585016 6.314186 5.080674 40 H 8.224229 6.865694 8.526222 7.262266 6.014751 41 O 7.411544 6.521033 8.248518 6.189838 4.830244 42 H 6.922877 6.069573 8.024915 5.926848 4.425324 36 37 38 39 40 36 H 0.000000 37 H 4.283061 0.000000 38 H 6.512578 8.191537 0.000000 39 O 8.528063 6.168794 7.582515 0.000000 40 H 9.278929 6.721990 8.485859 0.960048 0.000000 41 O 9.167029 6.051599 8.561389 2.733812 3.014605 42 H 9.431084 6.567660 8.263427 3.194937 3.580705 41 42 41 O 0.000000 42 H 0.960145 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3484735 0.1829897 0.1342315 Leave Link 202 at Wed Feb 28 07:05:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1959.5226526205 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029704321 Hartrees. Nuclear repulsion after empirical dispersion term = 1959.5196821884 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3666 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 224 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 410.763 Ang**2 GePol: Cavity volume = 513.037 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157958705 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1959.5038863179 Hartrees. Leave Link 301 at Wed Feb 28 07:05:00 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43480 LenP2D= 93411. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.34D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 07:05:03 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 07:05:03 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000151 -0.000025 0.000117 Rot= 1.000000 -0.000006 0.000011 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45818396425 Leave Link 401 at Wed Feb 28 07:05:12 2018, MaxMem= 3087007744 cpu: 97.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 5.83D-15 for 1946 1363. Iteration 1 A^-1*A deviation from unit magnitude is 1.77D-14 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-14 for 1500 1472. E= -1479.02017784906 DIIS: error= 1.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02017784906 IErMin= 1 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 3.62D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=9.98D-04 OVMax= 1.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 1.00D+00 E= -1479.02021740628 Delta-E= -0.000039557223 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02021740628 IErMin= 2 ErrMin= 3.05D-05 ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-07 BMatP= 3.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=1.89D-04 DE=-3.96D-05 OVMax= 3.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 1.10D+00 E= -1479.02021901805 Delta-E= -0.000001611774 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02021901805 IErMin= 3 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 9.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-01 0.460D+00 0.598D+00 Coeff: -0.573D-01 0.460D+00 0.598D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=8.92D-07 MaxDP=6.74D-05 DE=-1.61D-06 OVMax= 1.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.31D-07 CP: 1.00D+00 1.11D+00 8.91D-01 E= -1479.02021928759 Delta-E= -0.000000269538 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02021928759 IErMin= 4 ErrMin= 6.13D-06 ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 3.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.869D-01 0.240D+00 0.846D+00 Coeff: 0.161D-02-0.869D-01 0.240D+00 0.846D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=2.03D-05 DE=-2.70D-07 OVMax= 5.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.11D+00 1.03D+00 9.24D-01 E= -1479.02021933826 Delta-E= -0.000000050667 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02021933826 IErMin= 5 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 4.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.482D-01 0.608D-01 0.301D+00 0.684D+00 Coeff: 0.270D-02-0.482D-01 0.608D-01 0.301D+00 0.684D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=8.90D-08 MaxDP=6.44D-06 DE=-5.07D-08 OVMax= 1.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.97D-08 CP: 1.00D+00 1.11D+00 1.04D+00 9.54D-01 9.79D-01 E= -1479.02021934054 Delta-E= -0.000000002285 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02021934054 IErMin= 6 ErrMin= 8.15D-07 ErrMax= 8.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-03-0.811D-02-0.714D-02 0.105D-01 0.299D+00 0.705D+00 Coeff: 0.848D-03-0.811D-02-0.714D-02 0.105D-01 0.299D+00 0.705D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=2.14D-06 DE=-2.29D-09 OVMax= 5.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 1.00D+00 1.11D+00 1.04D+00 9.59D-01 1.03D+00 CP: 9.10D-01 E= -1479.02021934101 Delta-E= -0.000000000465 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02021934101 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 4.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-04 0.290D-02-0.973D-02-0.318D-01 0.213D-01 0.228D+00 Coeff-Com: 0.790D+00 Coeff: -0.447D-04 0.290D-02-0.973D-02-0.318D-01 0.213D-01 0.228D+00 Coeff: 0.790D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=9.37D-07 DE=-4.65D-10 OVMax= 1.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.60D-09 CP: 1.00D+00 1.11D+00 1.04D+00 9.60D-01 1.06D+00 CP: 9.71D-01 9.68D-01 E= -1479.02021934108 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02021934108 IErMin= 8 ErrMin= 4.65D-08 ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-12 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.222D-02-0.407D-02-0.167D-01-0.196D-01 0.388D-01 Coeff-Com: 0.364D+00 0.635D+00 Coeff: -0.107D-03 0.222D-02-0.407D-02-0.167D-01-0.196D-01 0.388D-01 Coeff: 0.364D+00 0.635D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=2.37D-07 DE=-7.55D-11 OVMax= 5.05D-07 Error on total polarization charges = 0.00912 SCF Done: E(RM062X) = -1479.02021934 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0034 KE= 1.473939900506D+03 PE=-7.399032548363D+03 EE= 2.486568542198D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.91 (included in total energy above) Leave Link 502 at Wed Feb 28 07:19:43 2018, MaxMem= 3087007744 cpu: 10390.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 07:19:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59478158D+02 Leave Link 801 at Wed Feb 28 07:19:43 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 07:19:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 07:19:44 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 07:19:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 07:19:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43480 LenP2D= 93411. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 361 Leave Link 701 at Wed Feb 28 07:20:06 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 07:20:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 07:24:18 2018, MaxMem= 3087007744 cpu: 3014.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.18128304D-01-1.34212793D-01 1.41176017D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002553114 0.003547055 -0.001191226 2 6 0.001300948 -0.000030801 -0.000060682 3 6 0.000967967 -0.000613661 0.000494418 4 6 0.001234221 -0.000738998 -0.000191977 5 6 0.000587532 -0.000300728 0.000540172 6 6 0.000793098 -0.000611221 -0.000175872 7 6 0.000487728 0.000126726 0.000312857 8 8 -0.004684074 -0.001721403 -0.003915166 9 14 -0.006133806 0.001653757 -0.001381868 10 1 -0.000810585 -0.000385598 -0.000165115 11 6 0.001733109 0.000466998 0.001628340 12 6 0.002469930 -0.000914219 0.001212672 13 6 -0.000914376 0.000602728 -0.000129946 14 6 -0.000406692 0.000202156 0.000127147 15 6 -0.000253146 0.000204161 0.000025928 16 6 0.000037456 -0.000055077 0.000295778 17 6 0.000165961 -0.000074720 0.000226201 18 6 0.000070543 -0.000005612 0.000178412 19 1 -0.000037591 0.000019401 0.000008448 20 1 -0.000013927 0.000009130 0.000001072 21 1 0.000023614 -0.000015016 0.000038526 22 1 0.000037904 -0.000025744 0.000030480 23 1 0.000015725 -0.000003102 0.000017253 24 1 0.000394444 0.000007684 0.000178342 25 1 0.000191797 -0.000235359 0.000202333 26 6 0.000695435 -0.000178918 0.000597867 27 6 0.001457284 -0.001178161 0.000307271 28 1 0.000013445 0.000065921 0.000026409 29 1 0.000100072 -0.000064367 0.000085388 30 1 0.000111221 -0.000074290 -0.000031871 31 1 -0.000016655 -0.000023986 0.000007434 32 1 0.000028901 0.000029218 0.000083859 33 1 0.000133963 -0.000156657 -0.000020389 34 1 0.000308504 0.000175540 0.000216826 35 1 0.000130037 -0.000138743 0.000268703 36 1 0.000040355 -0.000013859 0.000062300 37 1 0.000050203 -0.000063998 -0.000048283 38 1 0.000101614 -0.000101393 -0.000000761 39 8 0.000046459 0.000379475 -0.000484261 40 1 0.000480059 0.000267584 0.000358992 41 8 -0.003355284 -0.000202403 0.000407733 42 1 -0.000136506 0.000170500 -0.000143744 ------------------------------------------------------------------- Cartesian Forces: Max 0.006133806 RMS 0.001072501 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 07:24:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 300 Point Number: 31 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.003028 -0.402138 -1.065136 2 6 1.956167 -0.539460 0.756798 3 6 3.086341 -0.601264 1.567070 4 6 0.696056 -0.509240 1.363517 5 6 2.962183 -0.634623 2.949390 6 6 0.571965 -0.551274 2.744062 7 6 1.706651 -0.611970 3.540957 8 8 -0.804092 -0.426354 -1.547471 9 14 -2.106738 0.522657 -1.470409 10 1 0.082914 -0.006190 -1.612048 11 6 1.996109 -2.147958 -1.715507 12 6 3.737070 -0.069741 -1.606316 13 6 -2.606376 0.990781 0.253660 14 6 -3.531290 0.231368 0.974295 15 6 -2.047053 2.113077 0.871533 16 6 -3.893037 0.585793 2.266883 17 6 -2.404255 2.471218 2.163889 18 6 -3.331037 1.707929 2.861342 19 1 -3.983760 -0.637628 0.510950 20 1 -1.324541 2.717564 0.333448 21 1 -4.618026 -0.008328 2.809122 22 1 -1.963223 3.345603 2.625786 23 1 -3.616657 1.988832 3.867451 24 1 3.662467 0.637805 -2.434287 25 1 4.336944 0.411032 -0.834554 26 6 3.144393 -2.175010 -2.727671 27 6 4.303893 -1.404442 -2.095479 28 1 1.615060 -0.636691 4.619330 29 1 4.075081 -0.621982 1.124438 30 1 -0.194558 -0.451381 0.751886 31 1 3.424854 -3.197092 -2.986224 32 1 2.835786 -1.676594 -3.651164 33 1 4.686559 -1.974625 -1.244322 34 1 2.173711 -2.855027 -0.903480 35 1 1.026759 -2.370172 -2.158539 36 1 3.850975 -0.679638 3.566108 37 1 -0.413019 -0.525267 3.193100 38 1 5.130061 -1.259827 -2.793215 39 8 -1.757915 1.876030 -2.327683 40 1 -2.456458 2.525402 -2.437435 41 8 -3.352125 -0.332432 -2.093329 42 1 -3.128455 -0.975930 -2.769909 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11146 NET REACTION COORDINATE UP TO THIS POINT = 3.45437 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. Point Number 32 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 07:24:18 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.004679 -0.399999 -1.065808 2 6 0 1.958271 -0.539487 0.756708 3 6 0 3.087910 -0.602196 1.567844 4 6 0 0.698042 -0.510382 1.363190 5 6 0 2.963143 -0.635098 2.950224 6 6 0 0.573233 -0.552250 2.743745 7 6 0 1.707448 -0.611792 3.541407 8 8 0 -0.810007 -0.428487 -1.552222 9 14 0 -2.110959 0.523723 -1.471389 10 1 0 0.075123 -0.009647 -1.616071 11 6 0 1.998876 -2.147258 -1.712876 12 6 0 3.741043 -0.071239 -1.604342 13 6 0 -2.607866 0.991712 0.253433 14 6 0 -3.531997 0.231710 0.974503 15 6 0 -2.047515 2.113401 0.871546 16 6 0 -3.892990 0.585716 2.267380 17 6 0 -2.404013 2.471089 2.164239 18 6 0 -3.330902 1.707903 2.861663 19 1 0 -3.984572 -0.637223 0.511154 20 1 0 -1.324865 2.717726 0.333463 21 1 0 -4.617578 -0.008625 2.809902 22 1 0 -1.962480 3.345100 2.626350 23 1 0 -3.616277 1.988734 3.867857 24 1 0 3.670066 0.638134 -2.431007 25 1 0 4.340827 0.406470 -0.830594 26 6 0 3.145495 -2.175294 -2.726682 27 6 0 4.306220 -1.406325 -2.094975 28 1 0 1.615339 -0.635475 4.619768 29 1 0 4.077022 -0.623205 1.126054 30 1 0 -0.192449 -0.452762 0.751211 31 1 0 3.424541 -3.197561 -2.986103 32 1 0 2.836311 -1.675988 -3.649517 33 1 0 4.689142 -1.977658 -1.244699 34 1 0 2.179703 -2.851752 -0.899276 35 1 0 1.029182 -2.372929 -2.153393 36 1 0 3.851733 -0.679905 3.567275 37 1 0 -0.412045 -0.526526 3.192155 38 1 0 5.132000 -1.261845 -2.793215 39 8 0 -1.757782 1.876287 -2.328204 40 1 0 -2.450434 2.532898 -2.430962 41 8 0 -3.356268 -0.332559 -2.092826 42 1 0 -3.131741 -0.972404 -2.772609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828435 0.000000 3 C 2.854890 1.392106 0.000000 4 C 2.760347 1.398873 2.400372 0.000000 5 C 4.135509 2.414626 1.388389 2.768558 0.000000 6 C 4.072458 2.422150 2.776480 1.386817 2.400244 7 C 4.621648 2.796907 2.408468 2.402876 1.388097 8 O 2.856548 3.606500 4.995873 3.283375 5.878041 9 Si 4.237479 4.759566 6.126408 4.122462 6.829351 10 H 2.044102 3.075233 4.423270 3.084600 5.439016 11 C 1.863235 2.947104 3.786335 3.719371 4.996092 12 C 1.847447 2.995344 3.281960 4.273049 4.654796 13 C 4.995280 4.842258 6.058884 3.796955 6.399635 14 C 5.934367 5.548444 6.698554 4.312193 6.844098 15 C 5.146921 4.805968 5.850803 3.829364 6.081270 16 C 6.845749 6.146989 7.115719 4.805888 6.997373 17 C 6.173565 5.483998 6.321549 4.376481 6.250803 18 C 6.952461 6.120209 6.943463 4.837210 6.716585 19 H 6.197920 5.948717 7.151072 4.761190 7.363411 20 H 4.771167 4.644089 5.658460 3.946286 6.039527 21 H 7.683006 6.909357 7.827489 5.531776 7.607857 22 H 6.587575 5.827338 6.496770 4.851669 6.341028 23 H 7.851257 6.866348 7.546463 5.579631 7.142501 24 H 2.390607 3.805070 4.227071 4.954589 5.574809 25 H 2.482601 3.015118 2.887856 4.350079 4.156616 26 C 2.685449 4.027328 4.573938 5.048665 5.884957 27 C 2.714585 3.794255 3.942987 5.077458 5.277564 28 H 5.703753 3.879439 3.388777 3.385614 2.145683 29 H 3.024679 2.152331 1.083495 3.389169 2.137396 30 H 2.851616 2.152475 3.383782 1.082041 3.850541 31 H 3.678301 4.819122 5.252397 5.794056 6.482212 32 H 2.999218 4.634372 5.332653 5.572976 6.682523 33 H 3.118870 3.678535 3.516566 4.988273 4.730635 34 H 2.463627 2.852697 3.460061 3.577162 4.510652 35 H 2.454973 3.562781 4.606676 3.993131 5.727754 36 H 4.995540 3.391785 2.141773 3.851298 1.082752 37 H 4.897633 3.398524 3.859248 2.139547 3.385589 38 H 3.675167 4.816255 4.861304 6.123756 6.171211 39 O 4.575067 5.400158 6.693490 5.035241 7.513720 40 H 5.505775 6.247997 7.516151 5.793966 8.264392 41 O 5.458852 6.033821 7.416242 5.330394 8.090664 42 H 5.442759 6.209003 7.593461 5.655576 8.367330 6 7 8 9 10 6 C 0.000000 7 C 1.387895 0.000000 8 O 4.514865 5.684737 0.000000 9 Si 5.111747 6.402948 1.614222 0.000000 10 H 4.421598 5.443036 0.981304 2.254854 0.000000 11 C 4.943479 5.481795 3.296940 4.907464 2.877426 12 C 5.401134 5.559355 4.565347 5.883670 3.666456 13 C 4.324911 5.657201 2.917130 1.854978 3.419969 14 C 4.538471 5.895106 3.772192 2.843767 4.447543 15 C 4.180806 5.352997 3.723879 2.832039 3.898867 16 C 4.633469 5.867033 5.012260 4.142206 5.584045 17 C 4.282569 5.320231 4.975990 4.134719 5.156637 18 C 4.512701 5.588203 5.513752 4.654663 5.882269 19 H 5.075950 6.448424 3.791960 2.964575 4.626020 20 H 4.483858 5.529152 3.703990 2.947725 3.633072 21 H 5.219619 6.395691 5.805343 4.989588 6.450633 22 H 4.651124 5.473819 5.747053 4.977317 5.779644 23 H 5.027148 5.933916 6.564706 5.737577 6.906043 24 H 6.146987 6.409673 4.688390 5.861246 3.742641 25 H 5.281081 5.204415 5.267731 6.484590 4.357334 26 C 6.259104 6.618267 4.480702 6.040758 3.917994 27 C 6.170726 6.257292 5.237035 6.730091 4.481322 28 H 2.147644 1.082547 6.634652 7.234033 6.453651 29 H 3.859857 3.383628 5.576211 6.808322 4.889877 30 H 2.136904 3.379363 2.384905 3.094213 2.423215 31 H 6.925229 7.227932 5.258820 6.839889 4.822696 32 H 6.874453 7.356373 4.387543 5.835961 3.812579 33 H 5.905945 5.801973 5.721463 7.249114 5.029926 34 H 4.597832 4.996009 3.903450 5.489165 3.608409 35 H 5.244495 5.999366 2.743151 4.326223 2.604621 36 H 3.382760 2.145523 6.928513 7.898769 6.448187 37 H 1.082822 2.149767 4.762048 5.073260 4.860404 38 H 7.207206 7.230322 6.127153 7.576010 5.340944 39 O 6.087372 7.256080 2.610059 1.639602 2.724595 40 H 6.740793 7.927562 3.497568 2.252289 3.675189 41 O 6.235516 7.580486 2.604784 1.634075 3.479369 42 H 6.658343 7.963328 2.678738 2.230150 3.542380 11 12 13 14 15 11 C 0.000000 12 C 2.712338 0.000000 13 C 5.911140 6.699987 0.000000 14 C 6.593334 7.722650 1.396984 0.000000 15 C 6.419169 6.664089 1.397942 2.398967 0.000000 16 C 7.617458 8.584886 2.423295 1.388224 2.772715 17 C 7.466363 7.643778 2.425137 2.775362 1.387835 18 C 8.012192 8.551196 2.799746 2.404363 2.402514 19 H 6.559586 8.029993 2.148295 1.083772 3.383490 20 H 6.237213 6.098921 2.152120 3.385652 1.084881 21 H 8.294982 9.452830 3.402227 2.145911 3.855572 22 H 8.042837 7.880374 3.403777 3.858132 2.145612 23 H 8.932019 9.397798 3.882655 3.386109 3.384440 24 H 3.326709 1.091615 6.836934 7.976991 6.765649 25 H 3.575567 1.089327 7.057050 8.079002 6.828017 26 C 1.530792 2.457920 7.211947 8.005083 7.635936 27 C 2.453328 1.530556 7.685713 8.575693 7.845934 28 H 6.521884 6.601251 6.288726 6.366713 5.917938 29 H 3.834181 2.805817 6.932326 7.658395 6.712953 30 H 3.707418 4.600712 2.858063 3.416276 3.168744 31 H 2.181001 3.432685 8.027113 8.708601 8.545828 32 H 2.161936 2.752544 7.210319 8.097914 7.658410 33 H 2.735961 2.159321 8.019219 8.797346 8.160748 34 H 1.091309 3.265907 6.246741 6.755909 6.757065 35 H 1.088710 3.599087 5.508333 6.113284 6.224426 36 H 5.784998 5.208488 7.449985 7.878641 7.061915 37 H 5.700758 6.360959 3.970234 3.902179 3.876751 38 H 3.430387 2.183054 8.617778 9.565106 8.738890 39 O 5.538955 5.878257 2.858316 4.093941 3.221579 40 H 6.497374 6.767511 3.099358 4.249993 3.353339 41 O 5.667016 7.118899 2.796199 3.123746 4.059933 42 H 5.369036 7.029374 3.645426 3.956128 4.896693 16 17 18 19 20 16 C 0.000000 17 C 2.404647 0.000000 18 C 1.388676 1.388516 0.000000 19 H 2.142030 3.859075 3.384050 0.000000 20 H 3.857560 2.139423 3.381675 4.285009 0.000000 21 H 1.082865 3.386108 2.145852 2.465780 4.940414 22 H 3.386729 1.082772 2.146711 4.941843 2.461195 23 H 2.146290 2.145825 1.082927 4.277703 4.274803 24 H 8.903786 7.833929 8.841398 8.299177 6.075882 25 H 8.799166 7.663194 8.612893 8.497168 6.228724 26 C 9.061132 8.735389 9.394283 7.980420 7.300018 27 C 9.498706 8.843216 9.622491 8.724716 7.390144 28 H 6.112833 5.642301 5.748710 6.945482 6.185562 29 H 8.141573 7.256466 7.957622 8.085023 6.400813 30 H 4.131732 3.928939 4.355729 3.804189 3.392473 31 H 9.770288 9.624534 10.192938 8.583770 8.280520 32 H 9.241670 8.857708 9.585442 8.056964 7.244600 33 H 9.620736 9.040191 9.734818 8.950592 7.791374 34 H 7.662995 7.663433 8.080959 6.700130 6.694829 35 H 7.247385 7.341204 7.798354 5.937190 6.135207 36 H 7.954387 7.143643 7.601959 8.411265 6.985601 37 H 3.769519 3.743026 3.690749 4.467994 4.419336 38 H 10.510640 9.762307 10.602725 9.717042 8.203914 39 O 5.229157 4.577494 5.425660 4.397532 2.824873 40 H 5.286483 4.595851 5.428419 4.589041 2.990504 41 O 4.488061 5.185541 5.358274 2.695978 4.395192 42 H 5.329984 6.062978 6.242495 3.409219 5.150684 21 22 23 24 25 21 H 0.000000 22 H 4.281438 0.000000 23 H 2.472107 2.473078 0.000000 24 H 9.827027 8.039285 9.725770 0.000000 25 H 9.678767 7.766446 9.375207 1.750689 0.000000 26 C 9.778216 9.231528 10.322240 2.877147 3.418988 27 C 10.278402 9.174070 10.480828 2.167353 2.210448 28 H 6.520568 5.711347 5.900988 7.453684 6.182263 29 H 8.877450 7.380644 8.574763 3.795954 2.226722 30 H 4.900737 4.590524 5.234213 5.122069 4.877600 31 H 10.413389 10.164942 11.110696 3.883423 4.298237 32 H 10.003232 9.360888 10.563001 2.745009 3.813991 33 H 10.340788 9.357395 10.528555 3.047656 2.444764 34 H 8.248903 8.245526 8.930244 4.092271 3.910394 35 H 7.880998 8.030681 8.766975 4.014703 4.521267 36 H 8.529564 7.133799 7.936193 6.144072 4.556388 37 H 4.254509 4.208738 4.129190 7.045566 6.296251 38 H 11.314581 10.046257 11.465972 2.424534 2.694645 39 O 6.175068 5.171743 6.469763 5.568225 6.449514 40 H 6.214701 5.145307 6.428875 6.407078 7.294114 41 O 5.072728 6.143163 6.402011 7.101126 7.834837 42 H 5.856707 7.011189 7.286900 6.998222 7.842958 26 27 28 29 30 26 C 0.000000 27 C 1.528938 0.000000 28 H 7.660466 7.274808 0.000000 29 H 4.256794 3.322775 4.273882 0.000000 30 H 5.119056 5.408150 4.274016 4.289282 0.000000 31 H 1.090961 2.186320 8.227197 4.895189 5.880821 32 H 1.093858 2.156375 8.423450 5.045175 5.480518 33 H 2.148995 1.093627 6.755863 2.798160 5.489890 34 H 2.174802 2.835671 5.974130 3.559241 3.755845 35 H 2.201477 3.417121 7.016982 4.806832 3.690007 36 H 6.507600 5.726720 2.472079 2.452251 4.933277 37 H 7.099800 7.140715 2.481982 4.942655 2.451911 38 H 2.187468 1.091020 8.228703 4.108711 6.447273 39 O 6.373086 6.899424 8.121651 7.226638 4.166238 40 H 7.319081 7.828329 8.733951 8.075953 4.913134 41 O 6.787516 7.737358 8.358681 8.105520 4.255907 42 H 6.391616 7.481360 8.791788 8.202912 4.618092 31 32 33 34 35 31 H 0.000000 32 H 1.761056 0.000000 33 H 2.473836 3.050760 0.000000 34 H 2.454395 3.062251 2.679671 0.000000 35 H 2.666678 2.447413 3.791737 1.767988 0.000000 36 H 7.033338 7.355634 5.053762 5.240485 6.599937 37 H 7.747560 7.660388 6.914735 5.372489 5.836199 38 H 2.588362 2.484946 1.762502 3.851086 4.298488 39 O 7.282393 5.955687 7.588788 6.316643 5.084640 40 H 8.225672 6.866532 8.527946 7.264894 6.020956 41 O 7.415225 6.525038 8.255561 6.198216 4.837246 42 H 6.926886 6.073026 8.031890 5.937404 4.433755 36 37 38 39 40 36 H 0.000000 37 H 4.282995 0.000000 38 H 6.514106 8.191568 0.000000 39 O 8.529798 6.169188 7.585064 0.000000 40 H 9.274603 6.718225 8.486731 0.959929 0.000000 41 O 9.171297 6.052858 8.567661 2.736707 3.024189 42 H 9.436557 6.570690 8.268834 3.193791 3.587205 41 42 41 O 0.000000 42 H 0.960166 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3482800 0.1828227 0.1341231 Leave Link 202 at Wed Feb 28 07:24:19 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1958.9626701410 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029692424 Hartrees. Nuclear repulsion after empirical dispersion term = 1958.9597008987 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3666 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 223 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 410.973 Ang**2 GePol: Cavity volume = 513.250 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157977143 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1958.9439031844 Hartrees. Leave Link 301 at Wed Feb 28 07:24:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43472 LenP2D= 93391. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.34D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 07:24:22 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 07:24:22 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000135 -0.000033 0.000120 Rot= 1.000000 -0.000005 0.000010 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45842110531 Leave Link 401 at Wed Feb 28 07:24:30 2018, MaxMem= 3087007744 cpu: 93.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 6.80D-15 for 1935 413. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-14 for 1500 1472. E= -1479.02050699705 DIIS: error= 2.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02050699705 IErMin= 1 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-05 BMatP= 3.88D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=8.38D-04 OVMax= 1.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.91D-05 CP: 1.00D+00 E= -1479.02054997440 Delta-E= -0.000042977352 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02054997440 IErMin= 2 ErrMin= 3.03D-05 ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 3.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-01 0.109D+01 Coeff: -0.892D-01 0.109D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=1.94D-04 DE=-4.30D-05 OVMax= 5.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.78D-06 CP: 1.00D+00 1.10D+00 E= -1479.02055164338 Delta-E= -0.000001668974 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02055164338 IErMin= 3 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-01 0.526D+00 0.540D+00 Coeff: -0.660D-01 0.526D+00 0.540D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.11D-04 DE=-1.67D-06 OVMax= 1.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.11D+00 8.24D-01 E= -1479.02055222892 Delta-E= -0.000000585541 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02055222892 IErMin= 4 ErrMin= 4.84D-06 ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 8.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-02-0.491D-01 0.153D+00 0.900D+00 Coeff: -0.377D-02-0.491D-01 0.153D+00 0.900D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=2.57D-05 DE=-5.86D-07 OVMax= 6.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.00D+00 1.12D+00 9.38D-01 1.00D+00 E= -1479.02055227621 Delta-E= -0.000000047287 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02055227621 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 4.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.403D-01 0.155D-01 0.253D+00 0.769D+00 Coeff: 0.221D-02-0.403D-01 0.155D-01 0.253D+00 0.769D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=9.43D-06 DE=-4.73D-08 OVMax= 1.36D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.13D-08 CP: 1.00D+00 1.12D+00 9.50D-01 1.05D+00 9.18D-01 E= -1479.02055227861 Delta-E= -0.000000002407 Rises=F Damp=F DIIS: error= 7.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02055227861 IErMin= 6 ErrMin= 7.57D-07 ErrMax= 7.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.135D-01-0.591D-02 0.349D-01 0.355D+00 0.628D+00 Coeff: 0.124D-02-0.135D-01-0.591D-02 0.349D-01 0.355D+00 0.628D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=4.48D-06 DE=-2.41D-09 OVMax= 7.23D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 1.00D+00 1.12D+00 9.53D-01 1.06D+00 9.71D-01 CP: 9.27D-01 E= -1479.02055227914 Delta-E= -0.000000000523 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02055227914 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 5.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-04 0.946D-03-0.438D-02-0.243D-01 0.198D-01 0.213D+00 Coeff-Com: 0.794D+00 Coeff: 0.999D-04 0.946D-03-0.438D-02-0.243D-01 0.198D-01 0.213D+00 Coeff: 0.794D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.07D-06 DE=-5.23D-10 OVMax= 2.62D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.12D+00 9.54D-01 1.06D+00 9.96D-01 CP: 9.87D-01 9.53D-01 E= -1479.02055227918 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 7.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02055227918 IErMin= 8 ErrMin= 7.60D-08 ErrMax= 7.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-12 BMatP= 4.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-04 0.200D-02-0.154D-02-0.160D-01-0.303D-01 0.313D-01 Coeff-Com: 0.366D+00 0.649D+00 Coeff: -0.938D-04 0.200D-02-0.154D-02-0.160D-01-0.303D-01 0.313D-01 Coeff: 0.366D+00 0.649D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=3.66D-07 DE=-4.05D-11 OVMax= 5.89D-07 Error on total polarization charges = 0.00912 SCF Done: E(RM062X) = -1479.02055228 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0034 KE= 1.473936691327D+03 PE=-7.397901529225D+03 EE= 2.486000382434D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.91 (included in total energy above) Leave Link 502 at Wed Feb 28 07:39:14 2018, MaxMem= 3087007744 cpu: 10531.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 07:39:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58851022D+02 Leave Link 801 at Wed Feb 28 07:39:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 07:39:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 07:39:15 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 07:39:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 07:39:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43472 LenP2D= 93391. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Wed Feb 28 07:39:37 2018, MaxMem= 3087007744 cpu: 262.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 07:39:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 07:43:48 2018, MaxMem= 3087007744 cpu: 3011.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.08202925D-01-1.20192041D-01 1.46581102D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002639818 0.003233704 -0.000946252 2 6 0.001252835 0.000020887 -0.000041160 3 6 0.000963097 -0.000530450 0.000452776 4 6 0.001187849 -0.000653864 -0.000210814 5 6 0.000586433 -0.000300940 0.000485278 6 6 0.000760266 -0.000590814 -0.000207070 7 6 0.000481192 0.000073291 0.000239414 8 8 -0.005522851 -0.002108420 -0.003649996 9 14 -0.005724875 0.001355281 -0.001422674 10 1 0.000367803 0.000162999 -0.000259756 11 6 0.001650003 0.000398402 0.001572976 12 6 0.002391485 -0.000869650 0.001198200 13 6 -0.000885264 0.000552043 -0.000161642 14 6 -0.000435168 0.000228723 0.000110015 15 6 -0.000287950 0.000193595 -0.000007318 16 6 0.000031794 -0.000034099 0.000291283 17 6 0.000150064 -0.000080441 0.000201204 18 6 0.000104473 -0.000022957 0.000206162 19 1 -0.000042761 0.000024117 0.000009527 20 1 -0.000020357 0.000009454 -0.000000948 21 1 0.000022419 -0.000013819 0.000038811 22 1 0.000036964 -0.000024980 0.000027464 23 1 0.000022495 -0.000006661 0.000023924 24 1 0.000357685 0.000018980 0.000156404 25 1 0.000169866 -0.000210403 0.000183627 26 6 0.000679956 -0.000158615 0.000611654 27 6 0.001400687 -0.001117612 0.000334018 28 1 0.000014570 0.000052540 0.000014530 29 1 0.000089689 -0.000053621 0.000070332 30 1 0.000096489 -0.000065527 -0.000037400 31 1 -0.000017460 -0.000021092 0.000014907 32 1 0.000031212 0.000025896 0.000078160 33 1 0.000118388 -0.000137375 -0.000012019 34 1 0.000270603 0.000162033 0.000190008 35 1 0.000113577 -0.000110085 0.000250842 36 1 0.000037538 -0.000020207 0.000049284 37 1 0.000046606 -0.000064021 -0.000046099 38 1 0.000089822 -0.000090523 0.000006592 39 8 -0.000048389 0.000258075 -0.000430113 40 1 0.000380439 0.000304487 0.000350226 41 8 -0.003394427 0.000082096 0.000408937 42 1 -0.000166615 0.000129575 -0.000143295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005724875 RMS 0.001063015 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 07:43:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 300 Point Number: 32 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.004679 -0.399999 -1.065808 2 6 1.958271 -0.539487 0.756708 3 6 3.087910 -0.602196 1.567844 4 6 0.698042 -0.510382 1.363190 5 6 2.963143 -0.635098 2.950224 6 6 0.573233 -0.552250 2.743745 7 6 1.707448 -0.611792 3.541407 8 8 -0.810007 -0.428487 -1.552222 9 14 -2.110959 0.523723 -1.471389 10 1 0.075123 -0.009647 -1.616071 11 6 1.998876 -2.147258 -1.712876 12 6 3.741043 -0.071239 -1.604342 13 6 -2.607866 0.991712 0.253433 14 6 -3.531997 0.231710 0.974503 15 6 -2.047515 2.113401 0.871546 16 6 -3.892990 0.585716 2.267380 17 6 -2.404013 2.471089 2.164239 18 6 -3.330902 1.707903 2.861663 19 1 -3.984572 -0.637223 0.511154 20 1 -1.324865 2.717726 0.333463 21 1 -4.617578 -0.008625 2.809902 22 1 -1.962480 3.345100 2.626350 23 1 -3.616277 1.988734 3.867857 24 1 3.670066 0.638134 -2.431007 25 1 4.340827 0.406470 -0.830594 26 6 3.145495 -2.175294 -2.726682 27 6 4.306220 -1.406325 -2.094975 28 1 1.615339 -0.635475 4.619768 29 1 4.077022 -0.623205 1.126054 30 1 -0.192449 -0.452762 0.751211 31 1 3.424541 -3.197561 -2.986103 32 1 2.836311 -1.675988 -3.649517 33 1 4.689142 -1.977658 -1.244699 34 1 2.179703 -2.851752 -0.899276 35 1 1.029182 -2.372929 -2.153393 36 1 3.851733 -0.679905 3.567275 37 1 -0.412045 -0.526526 3.192155 38 1 5.132000 -1.261845 -2.793215 39 8 -1.757782 1.876287 -2.328204 40 1 -2.450434 2.532898 -2.430962 41 8 -3.356268 -0.332559 -2.092826 42 1 -3.131741 -0.972404 -2.772609 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11144 NET REACTION COORDINATE UP TO THIS POINT = 3.56580 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. Point Number 33 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 07:43:49 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.006437 -0.397946 -1.066376 2 6 0 1.960377 -0.539355 0.756647 3 6 0 3.089553 -0.603035 1.568567 4 6 0 0.700016 -0.511433 1.362793 5 6 0 2.964164 -0.635642 2.950990 6 6 0 0.574519 -0.553260 2.743358 7 6 0 1.708278 -0.611727 3.541747 8 8 0 -0.816280 -0.430990 -1.556799 9 14 0 -2.115010 0.524616 -1.472470 10 1 0 0.070926 -0.012549 -1.619958 11 6 0 2.001621 -2.146540 -1.710262 12 6 0 3.745025 -0.072620 -1.602356 13 6 0 -2.609368 0.992655 0.253119 14 6 0 -3.532756 0.232142 0.974664 15 6 0 -2.048030 2.113733 0.871508 16 6 0 -3.892931 0.585677 2.267866 17 6 0 -2.403751 2.470949 2.164571 18 6 0 -3.330684 1.707852 2.862035 19 1 0 -3.985526 -0.636675 0.511308 20 1 0 -1.325331 2.717966 0.333391 21 1 0 -4.617101 -0.008893 2.810693 22 1 0 -1.961695 3.344580 2.626901 23 1 0 -3.615724 1.988552 3.868365 24 1 0 3.677397 0.638490 -2.427836 25 1 0 4.344401 0.402400 -0.826669 26 6 0 3.146675 -2.175551 -2.725607 27 6 0 4.308582 -1.408159 -2.094336 28 1 0 1.615650 -0.634511 4.620073 29 1 0 4.078953 -0.624227 1.127460 30 1 0 -0.190368 -0.454090 0.750418 31 1 0 3.424265 -3.198048 -2.985701 32 1 0 2.837032 -1.675494 -3.647896 33 1 0 4.691637 -1.980478 -1.244807 34 1 0 2.185128 -2.848629 -0.895217 35 1 0 1.031442 -2.374907 -2.148327 36 1 0 3.852571 -0.680421 3.568298 37 1 0 -0.411045 -0.527897 3.191164 38 1 0 5.133966 -1.263678 -2.793013 39 8 0 -1.757801 1.876553 -2.328723 40 1 0 -2.444840 2.540391 -2.423868 41 8 0 -3.360708 -0.332282 -2.092371 42 1 0 -3.135576 -0.969258 -2.774696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829080 0.000000 3 C 2.856244 1.392231 0.000000 4 C 2.760521 1.398821 2.400129 0.000000 5 C 4.136782 2.414953 1.388480 2.768422 0.000000 6 C 4.072909 2.422357 2.776329 1.386888 2.400062 7 C 4.622706 2.797423 2.408617 2.403017 1.388098 8 O 2.865195 3.615743 5.005302 3.290842 5.886747 9 Si 4.242919 4.765478 6.132453 4.127528 6.834559 10 H 2.049680 3.081526 4.430290 3.088922 5.445423 11 C 1.863382 2.944551 3.783744 3.716371 4.993652 12 C 1.848188 2.994613 3.281119 4.272791 4.653998 13 C 4.998049 4.845943 6.062535 3.800748 6.402664 14 C 5.936794 5.551329 6.701136 4.315079 6.846085 15 C 5.148070 4.808263 5.853331 3.832051 6.083206 16 C 6.847425 6.149040 7.117383 4.808115 6.998430 17 C 6.174086 5.485416 6.323052 4.378450 6.251709 18 C 6.953536 6.121922 6.944977 4.839370 6.717513 19 H 6.200782 5.951758 7.153717 4.763929 7.365476 20 H 4.771681 4.645984 5.660911 3.948509 6.041380 21 H 7.684678 6.911129 7.828690 5.533597 7.608421 22 H 6.587327 5.827989 6.497603 4.852991 6.341237 23 H 7.852117 6.867751 7.547591 5.581526 7.143031 24 H 2.391627 3.804788 4.225894 4.955400 5.573498 25 H 2.482758 3.012866 2.884909 4.348606 4.153708 26 C 2.685716 4.026231 4.573401 5.046825 5.884588 27 C 2.716083 3.794337 3.943491 5.077165 5.278215 28 H 5.704769 3.879942 3.388963 3.385766 2.145770 29 H 3.026457 2.152457 1.083484 3.389000 2.137322 30 H 2.851289 2.152443 3.383701 1.082162 3.850525 31 H 3.678942 4.818379 5.252378 5.792134 6.482430 32 H 2.997709 4.632422 5.331549 5.570357 6.681522 33 H 3.121946 3.680005 3.518394 4.989059 4.732595 34 H 2.463143 2.848142 3.454115 3.573045 4.505276 35 H 2.455526 3.559641 4.603331 3.988777 5.723940 36 H 4.996820 3.392002 2.141753 3.851157 1.082747 37 H 4.897730 3.398624 3.859100 2.139549 3.385458 38 H 3.675895 4.816264 4.862042 6.123439 6.172198 39 O 4.575626 5.401941 6.695825 5.036927 7.515546 40 H 5.503678 6.245514 7.513333 5.791593 8.260363 41 O 5.464726 6.039349 7.421701 5.334767 8.095154 42 H 5.448399 6.214816 7.599361 5.660405 8.372670 6 7 8 9 10 6 C 0.000000 7 C 1.387895 0.000000 8 O 4.521130 5.692208 0.000000 9 Si 5.115524 6.407119 1.614619 0.000000 10 H 4.425437 5.448223 0.982964 2.255796 0.000000 11 C 4.940636 5.479535 3.302609 4.913071 2.879176 12 C 5.400773 5.558847 4.575589 5.891822 3.674632 13 C 4.327618 5.659609 2.918516 1.855023 3.420940 14 C 4.540357 5.896649 3.771908 2.843239 4.447298 15 C 4.182635 5.354265 3.726862 2.832669 3.901083 16 C 4.634801 5.867715 5.012729 4.141841 5.584372 17 C 4.283798 5.320553 4.978946 4.135172 5.158919 18 C 4.514125 5.588702 5.515702 4.654658 5.883790 19 H 5.077698 6.450084 3.789919 2.963579 4.624568 20 H 4.485341 5.530207 3.707813 2.948815 3.636044 21 H 5.220516 6.395956 5.805117 4.989046 6.450447 22 H 4.651785 5.473391 5.750674 4.978006 5.782531 23 H 5.028378 5.934064 6.566847 5.737575 6.907784 24 H 6.147305 6.409087 4.700599 5.871769 3.752753 25 H 5.279240 5.201986 5.278282 6.492764 4.366243 26 C 6.257587 6.617724 4.484933 6.045377 3.919346 27 C 6.170686 6.257901 5.244809 6.736830 4.486702 28 H 2.147700 1.082537 6.641495 7.237436 6.458405 29 H 3.859691 3.383643 5.586224 6.815032 4.897626 30 H 2.136983 3.379530 2.390722 3.098926 2.425266 31 H 6.923732 7.227811 5.261235 6.843366 4.822607 32 H 6.872154 7.355043 4.389552 5.839151 3.811727 33 H 5.907036 5.803880 5.730219 7.256567 5.036314 34 H 4.593692 4.991771 3.910386 5.495743 3.610880 35 H 5.239824 5.995320 2.746415 4.331764 2.604324 36 H 3.382649 2.145557 6.937363 7.904016 6.454834 37 H 1.082826 2.149759 4.766210 5.075506 4.862589 38 H 7.207263 7.231152 6.134087 7.582182 5.345630 39 O 6.088490 7.257249 2.609039 1.639665 2.723104 40 H 6.737019 7.922928 3.497588 2.253285 3.673261 41 O 6.238519 7.583930 2.602056 1.634110 3.478724 42 H 6.662341 7.967949 2.674348 2.229127 3.539826 11 12 13 14 15 11 C 0.000000 12 C 2.711503 0.000000 13 C 5.913597 6.704917 0.000000 14 C 6.595171 7.726578 1.397015 0.000000 15 C 6.419901 6.667805 1.397970 2.399050 0.000000 16 C 7.618153 8.587802 2.423297 1.388195 2.772802 17 C 7.466112 7.646367 2.425135 2.775390 1.387859 18 C 8.012222 8.553744 2.799687 2.404314 2.402528 19 H 6.562087 8.034124 2.148299 1.083763 3.383545 20 H 6.237671 6.102704 2.152183 3.385746 1.084878 21 H 8.295543 9.455380 3.402245 2.145904 3.855659 22 H 8.041844 7.882292 3.403802 3.858159 2.145657 23 H 8.931664 9.399885 3.882598 3.386055 3.384448 24 H 3.328593 1.091635 6.843710 7.983009 6.770711 25 H 3.573016 1.089305 7.061816 8.082288 6.831957 26 C 1.530659 2.458055 7.214040 8.006484 7.636894 27 C 2.452507 1.530786 7.689765 8.578807 7.848979 28 H 6.519842 6.600651 6.290368 6.367588 5.918373 29 H 3.832155 2.804938 6.936312 7.661255 6.715792 30 H 3.704612 4.600911 2.862156 3.419468 3.171638 31 H 2.180901 3.432904 8.028491 8.709238 8.546291 32 H 2.161995 2.752796 7.211118 8.098230 7.658138 33 H 2.735034 2.159592 8.024212 8.801272 8.164831 34 H 1.091284 3.261832 6.249907 6.758832 6.757661 35 H 1.088715 3.600298 5.510256 6.114056 6.224985 36 H 5.782621 5.207365 7.452935 7.880530 7.063785 37 H 5.697801 6.360663 3.972003 3.903282 3.877981 38 H 3.429779 2.182989 8.621437 9.567912 8.741663 39 O 5.540850 5.882855 2.858732 4.094742 3.222105 40 H 6.499813 6.768836 3.096581 4.249893 3.346490 41 O 5.673809 7.127341 2.796658 3.123280 4.060874 42 H 5.376784 7.037116 3.646048 3.957122 4.897182 16 17 18 19 20 16 C 0.000000 17 C 2.404698 0.000000 18 C 1.388681 1.388516 0.000000 19 H 2.142012 3.859095 3.384013 0.000000 20 H 3.857644 2.139445 3.381687 4.285079 0.000000 21 H 1.082865 3.386149 2.145861 2.465800 4.940499 22 H 3.386757 1.082772 2.146695 4.941864 2.461258 23 H 2.146276 2.145810 1.082931 4.277663 4.274808 24 H 8.908551 7.837632 8.845308 8.305721 6.080780 25 H 8.801327 7.665766 8.614968 8.500443 6.233253 26 C 9.061744 8.735619 9.394613 7.982108 7.300878 27 C 9.501000 8.845405 9.624632 8.727932 7.393223 28 H 6.112790 5.641716 5.748355 6.946591 6.185799 29 H 8.143422 7.258179 7.959275 8.087992 6.403678 30 H 4.134336 3.931252 4.358268 3.807064 3.394700 31 H 9.770255 9.624375 10.192801 8.584562 8.280957 32 H 9.241295 8.856837 9.584725 8.057631 7.244198 33 H 9.623868 9.043428 9.737945 8.954491 7.795511 34 H 7.664356 7.662769 8.081006 6.704329 6.694758 35 H 7.246880 7.340570 7.797487 5.938441 6.136014 36 H 7.955307 7.144448 7.602750 8.413255 6.987440 37 H 3.770418 3.744042 3.692044 4.468823 4.420228 38 H 10.512729 9.764336 10.604709 9.719918 8.206730 39 O 5.230083 4.578236 5.426453 4.398278 2.825218 40 H 5.284906 4.589148 5.423892 4.591592 2.981159 41 O 4.487491 5.186080 5.358096 2.694846 4.396714 42 H 5.330933 6.063576 6.243215 3.410404 5.151001 21 22 23 24 25 21 H 0.000000 22 H 4.281442 0.000000 23 H 2.472087 2.473026 0.000000 24 H 9.831581 8.041931 9.729051 0.000000 25 H 9.680293 7.768553 9.376716 1.750534 0.000000 26 C 9.778611 9.231286 10.322319 2.879090 3.418529 27 C 10.280324 9.175783 10.482656 2.167577 2.210517 28 H 6.520156 5.709930 5.900237 7.452809 6.179665 29 H 8.878809 7.381679 8.575968 3.794184 2.223296 30 H 4.902947 4.592241 5.236521 5.123928 4.876977 31 H 10.413090 10.164440 11.110377 3.885140 4.297824 32 H 10.002751 9.359594 10.562077 2.747596 3.814331 33 H 10.343443 9.360192 10.531380 3.047496 2.444078 34 H 8.250345 8.243622 8.929721 4.090939 3.903376 35 H 7.880098 8.029583 8.765644 4.019921 4.520609 36 H 8.529962 7.133901 7.936553 6.141973 4.553035 37 H 4.255000 4.209393 4.130506 7.046204 6.294657 38 H 11.316329 10.047881 11.467695 2.423467 2.695503 39 O 6.176091 5.172512 6.470573 5.575303 6.454933 40 H 6.214354 5.137160 6.423993 6.410853 7.294919 41 O 5.071798 6.143947 6.401694 7.112655 7.842861 42 H 5.857797 7.011736 7.287623 7.008692 7.850242 26 27 28 29 30 26 C 0.000000 27 C 1.528863 0.000000 28 H 7.660147 7.275556 0.000000 29 H 4.256980 3.323741 4.273911 0.000000 30 H 5.116839 5.407720 4.274164 4.289313 0.000000 31 H 1.090965 2.186378 8.227430 4.896045 5.878219 32 H 1.093870 2.156496 8.422276 5.044953 5.477422 33 H 2.148890 1.093609 6.757969 2.800438 5.490424 34 H 2.174381 2.832295 5.970348 3.553275 3.752988 35 H 2.201637 3.417187 7.012954 4.804476 3.685795 36 H 6.507453 5.727388 2.472277 2.451957 4.933257 37 H 7.097910 7.140466 2.482064 4.942493 2.451813 38 H 2.187552 1.091000 8.229717 4.109995 6.446694 39 O 6.374241 6.902556 8.122277 7.229578 4.167715 40 H 7.320942 7.829965 8.728384 8.073823 4.911787 41 O 6.792987 7.744387 8.361363 8.111788 4.259970 42 H 6.397205 7.488058 8.795955 8.209464 4.622346 31 32 33 34 35 31 H 0.000000 32 H 1.761112 0.000000 33 H 2.473746 3.050804 0.000000 34 H 2.455132 3.062428 2.675534 0.000000 35 H 2.665399 2.449090 3.790640 1.767962 0.000000 36 H 7.033974 7.354926 5.055706 5.234927 6.596200 37 H 7.745513 7.657658 6.915577 5.368839 5.831156 38 H 2.588821 2.485221 1.762497 3.848291 4.298971 39 O 7.282651 5.955649 7.592550 6.318938 5.087960 40 H 8.227498 6.868050 8.529815 7.267387 6.026659 41 O 7.419334 6.529614 8.262880 6.206568 4.844217 42 H 6.931344 6.077277 8.039178 5.947636 4.442097 36 37 38 39 40 36 H 0.000000 37 H 4.282979 0.000000 38 H 6.515246 8.191392 0.000000 39 O 8.531661 6.169626 7.587692 0.000000 40 H 9.270224 6.714112 8.487963 0.960081 0.000000 41 O 9.175825 6.054298 8.574257 2.739366 3.033307 42 H 9.441991 6.573383 8.274802 3.193085 3.594138 41 42 41 O 0.000000 42 H 0.960203 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3480941 0.1826536 0.1340145 Leave Link 202 at Wed Feb 28 07:43:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1958.3948221451 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029681361 Hartrees. Nuclear repulsion after empirical dispersion term = 1958.3918540090 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3668 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.87D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.22% GePol: Cavity surface area = 411.180 Ang**2 GePol: Cavity volume = 513.463 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0157991057 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1958.3760549033 Hartrees. Leave Link 301 at Wed Feb 28 07:43:49 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43466 LenP2D= 93367. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.34D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 07:43:52 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 07:43:53 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000143 -0.000025 0.000125 Rot= 1.000000 -0.000006 0.000010 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45860717584 Leave Link 401 at Wed Feb 28 07:44:01 2018, MaxMem= 3087007744 cpu: 94.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 5.98D-15 for 3493 2840. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 6.67D-15 for 1752 1246. E= -1479.02082807615 DIIS: error= 2.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02082807615 IErMin= 1 ErrMin= 2.03D-04 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 3.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=8.60D-04 OVMax= 1.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 E= -1479.02086476796 Delta-E= -0.000036691802 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02086476796 IErMin= 2 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-01 0.109D+01 Coeff: -0.894D-01 0.109D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=2.11D-04 DE=-3.67D-05 OVMax= 3.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 1.10D+00 E= -1479.02086612565 Delta-E= -0.000001357699 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02086612565 IErMin= 3 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-01 0.536D+00 0.530D+00 Coeff: -0.656D-01 0.536D+00 0.530D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.05D-04 DE=-1.36D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.19D-07 CP: 1.00D+00 1.11D+00 7.67D-01 E= -1479.02086663021 Delta-E= -0.000000504559 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02086663021 IErMin= 4 ErrMin= 3.30D-06 ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 7.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-03-0.690D-01 0.123D+00 0.946D+00 Coeff: -0.299D-03-0.690D-01 0.123D+00 0.946D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=2.44D-05 DE=-5.05D-07 OVMax= 4.98D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.11D+00 8.91D-01 1.02D+00 E= -1479.02086666503 Delta-E= -0.000000034818 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02086666503 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 3.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.479D-01 0.206D-01 0.341D+00 0.684D+00 Coeff: 0.261D-02-0.479D-01 0.206D-01 0.341D+00 0.684D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.12D-05 DE=-3.48D-08 OVMax= 1.78D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.90D-08 CP: 1.00D+00 1.11D+00 9.02D-01 1.06D+00 9.55D-01 E= -1479.02086666755 Delta-E= -0.000000002521 Rises=F Damp=F DIIS: error= 8.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02086666755 IErMin= 6 ErrMin= 8.16D-07 ErrMax= 8.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.113D-01-0.704D-02 0.228D-01 0.303D+00 0.691D+00 Coeff: 0.108D-02-0.113D-01-0.704D-02 0.228D-01 0.303D+00 0.691D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=2.39D-06 DE=-2.52D-09 OVMax= 6.85D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.07D-08 CP: 1.00D+00 1.11D+00 9.03D-01 1.06D+00 1.00D+00 CP: 8.84D-01 E= -1479.02086666800 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02086666800 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 4.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-05 0.217D-02-0.471D-02-0.328D-01 0.149D-01 0.204D+00 Coeff-Com: 0.817D+00 Coeff: 0.638D-05 0.217D-02-0.471D-02-0.328D-01 0.149D-01 0.204D+00 Coeff: 0.817D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.11D-06 DE=-4.52D-10 OVMax= 2.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.44D-09 CP: 1.00D+00 1.11D+00 9.04D-01 1.06D+00 1.03D+00 CP: 9.49D-01 9.93D-01 E= -1479.02086666795 Delta-E= 0.000000000059 Rises=F Damp=F DIIS: error= 9.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.02086666800 IErMin= 8 ErrMin= 9.99D-08 ErrMax= 9.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-12 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.237D-02-0.173D-02-0.198D-01-0.243D-01 0.322D-01 Coeff-Com: 0.406D+00 0.605D+00 Coeff: -0.117D-03 0.237D-02-0.173D-02-0.198D-01-0.243D-01 0.322D-01 Coeff: 0.406D+00 0.605D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=2.71D-07 DE= 5.91D-11 OVMax= 7.12D-07 Error on total polarization charges = 0.00911 SCF Done: E(RM062X) = -1479.02086667 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 KE= 1.473927064697D+03 PE=-7.396753831095D+03 EE= 2.485429844827D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.91 (included in total energy above) Leave Link 502 at Wed Feb 28 07:58:34 2018, MaxMem= 3087007744 cpu: 10418.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 07:58:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58008501D+02 Leave Link 801 at Wed Feb 28 07:58:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 07:58:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 07:58:35 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 07:58:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 07:58:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43466 LenP2D= 93367. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 07:58:57 2018, MaxMem= 3087007744 cpu: 262.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 07:58:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 08:03:09 2018, MaxMem= 3087007744 cpu: 3016.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.10758628D-01-1.09475648D-01 1.53248243D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002678796 0.002859992 -0.000704940 2 6 0.001203146 0.000088563 -0.000033330 3 6 0.000923410 -0.000439796 0.000391496 4 6 0.001106204 -0.000568707 -0.000231903 5 6 0.000587409 -0.000306797 0.000408438 6 6 0.000726058 -0.000568192 -0.000233904 7 6 0.000478187 0.000017305 0.000164177 8 8 -0.003564305 -0.001333910 -0.003600432 9 14 -0.005342360 0.001112591 -0.001433059 10 1 -0.001092745 -0.000526749 -0.000097844 11 6 0.001517397 0.000405469 0.001477696 12 6 0.002229678 -0.000767437 0.001113206 13 6 -0.000863624 0.000511829 -0.000185457 14 6 -0.000459084 0.000253513 0.000095443 15 6 -0.000323558 0.000183978 -0.000036971 16 6 0.000025840 -0.000016056 0.000290759 17 6 0.000136733 -0.000083655 0.000180877 18 6 0.000137426 -0.000039501 0.000231025 19 1 -0.000047320 0.000024536 0.000007775 20 1 -0.000020381 0.000010558 -0.000003955 21 1 0.000021497 -0.000011519 0.000035170 22 1 0.000035936 -0.000024510 0.000021353 23 1 0.000030292 -0.000010920 0.000024185 24 1 0.000337195 0.000000006 0.000158222 25 1 0.000174716 -0.000196267 0.000173637 26 6 0.000657437 -0.000160440 0.000636271 27 6 0.001321518 -0.001012618 0.000382408 28 1 0.000014437 0.000038892 0.000015488 29 1 0.000091875 -0.000047277 0.000068442 30 1 0.000102152 -0.000056493 -0.000032101 31 1 -0.000006654 -0.000019923 0.000015436 32 1 0.000030270 0.000024805 0.000080483 33 1 0.000116431 -0.000131870 -0.000006096 34 1 0.000254303 0.000133380 0.000186898 35 1 0.000109784 -0.000108583 0.000221874 36 1 0.000038703 -0.000021690 0.000052489 37 1 0.000046591 -0.000062430 -0.000045623 38 1 0.000094193 -0.000092628 0.000008164 39 8 -0.000324786 0.000357027 -0.000409995 40 1 0.000479832 0.000145233 0.000362714 41 8 -0.003468837 0.000332517 0.000375834 42 1 -0.000193792 0.000107776 -0.000124348 ------------------------------------------------------------------- Cartesian Forces: Max 0.005342360 RMS 0.000947946 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 08:03:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 300 Point Number: 33 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.006437 -0.397946 -1.066376 2 6 1.960377 -0.539355 0.756647 3 6 3.089553 -0.603035 1.568567 4 6 0.700016 -0.511433 1.362793 5 6 2.964164 -0.635642 2.950990 6 6 0.574519 -0.553260 2.743358 7 6 1.708278 -0.611727 3.541747 8 8 -0.816280 -0.430990 -1.556799 9 14 -2.115010 0.524616 -1.472470 10 1 0.070926 -0.012549 -1.619958 11 6 2.001621 -2.146540 -1.710262 12 6 3.745025 -0.072620 -1.602356 13 6 -2.609368 0.992655 0.253119 14 6 -3.532756 0.232142 0.974664 15 6 -2.048030 2.113733 0.871508 16 6 -3.892931 0.585677 2.267866 17 6 -2.403751 2.470949 2.164571 18 6 -3.330684 1.707852 2.862035 19 1 -3.985526 -0.636675 0.511308 20 1 -1.325331 2.717966 0.333391 21 1 -4.617101 -0.008893 2.810693 22 1 -1.961695 3.344580 2.626901 23 1 -3.615724 1.988552 3.868365 24 1 3.677397 0.638490 -2.427836 25 1 4.344401 0.402400 -0.826669 26 6 3.146675 -2.175551 -2.725607 27 6 4.308582 -1.408159 -2.094336 28 1 1.615650 -0.634511 4.620073 29 1 4.078953 -0.624227 1.127460 30 1 -0.190368 -0.454090 0.750418 31 1 3.424265 -3.198048 -2.985701 32 1 2.837032 -1.675494 -3.647896 33 1 4.691637 -1.980478 -1.244807 34 1 2.185128 -2.848629 -0.895217 35 1 1.031442 -2.374907 -2.148327 36 1 3.852571 -0.680421 3.568298 37 1 -0.411045 -0.527897 3.191164 38 1 5.133966 -1.263678 -2.793013 39 8 -1.757801 1.876553 -2.328723 40 1 -2.444840 2.540391 -2.423868 41 8 -3.360708 -0.332282 -2.092371 42 1 -3.135576 -0.969258 -2.774696 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11137 NET REACTION COORDINATE UP TO THIS POINT = 3.67718 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. Point Number 34 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 08:03:09 2018, MaxMem= 3087007744 cpu: 2.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.008328 -0.396028 -1.066812 2 6 0 1.962545 -0.539209 0.756587 3 6 0 3.091215 -0.603762 1.569254 4 6 0 0.702011 -0.512400 1.362374 5 6 0 2.965220 -0.636152 2.951696 6 6 0 0.575808 -0.554253 2.742913 7 6 0 1.709139 -0.611713 3.542002 8 8 0 -0.821727 -0.432930 -1.561671 9 14 0 -2.119125 0.525414 -1.473569 10 1 0 0.062580 -0.016234 -1.623892 11 6 0 2.004324 -2.145912 -1.707592 12 6 0 3.749025 -0.074063 -1.600329 13 6 0 -2.610933 0.993501 0.252788 14 6 0 -3.533642 0.232587 0.974847 15 6 0 -2.048668 2.114045 0.871405 16 6 0 -3.892911 0.585652 2.268409 17 6 0 -2.403544 2.470789 2.164863 18 6 0 -3.330424 1.707762 2.862471 19 1 0 -3.986675 -0.636116 0.511544 20 1 0 -1.325854 2.718152 0.333293 21 1 0 -4.616649 -0.009161 2.811530 22 1 0 -1.960895 3.344037 2.627336 23 1 0 -3.614980 1.988277 3.868982 24 1 0 3.684911 0.638759 -2.424519 25 1 0 4.348465 0.397898 -0.822784 26 6 0 3.147819 -2.175840 -2.724458 27 6 0 4.310923 -1.409975 -2.093677 28 1 0 1.615992 -0.633688 4.620313 29 1 0 4.080976 -0.625263 1.128961 30 1 0 -0.188194 -0.455274 0.749618 31 1 0 3.424092 -3.198489 -2.985426 32 1 0 2.837637 -1.674879 -3.646084 33 1 0 4.694204 -1.983423 -1.244986 34 1 0 2.190905 -2.845649 -0.891131 35 1 0 1.033876 -2.377540 -2.143335 36 1 0 3.853379 -0.680845 3.569408 37 1 0 -0.410022 -0.529287 3.190144 38 1 0 5.135983 -1.265815 -2.792840 39 8 0 -1.758080 1.876737 -2.329183 40 1 0 -2.439119 2.547304 -2.416753 41 8 0 -3.365405 -0.331804 -2.091856 42 1 0 -3.140750 -0.965851 -2.777179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829585 0.000000 3 C 2.857384 1.392297 0.000000 4 C 2.760607 1.398800 2.399883 0.000000 5 C 4.137839 2.415214 1.388550 2.768280 0.000000 6 C 4.073224 2.422552 2.776184 1.386928 2.399914 7 C 4.623548 2.797857 2.408719 2.403112 1.388091 8 O 2.873232 3.624608 5.014279 3.298201 5.895146 9 Si 4.248574 4.771483 6.138522 4.132607 6.839793 10 H 2.059252 3.090315 4.440045 3.094000 5.453955 11 C 1.863521 2.942010 3.781174 3.713364 4.991159 12 C 1.848872 2.993815 3.280176 4.272475 4.653089 13 C 5.000970 4.849712 6.066203 3.804539 6.405728 14 C 5.939441 5.554401 6.703844 4.318094 6.848200 15 C 5.149405 4.810693 5.855926 3.834775 6.085250 16 C 6.849234 6.151201 7.119096 4.810397 6.999545 17 C 6.174705 5.486899 6.324555 4.380397 6.252665 18 C 6.954672 6.123654 6.946437 4.841481 6.718409 19 H 6.203943 5.955053 7.156558 4.766865 7.367712 20 H 4.772335 4.647919 5.663322 3.950660 6.043236 21 H 7.686451 6.912997 7.829940 5.535472 7.609041 22 H 6.587074 5.828609 6.498344 4.854205 6.341429 23 H 7.852933 6.869059 7.548540 5.583268 7.143393 24 H 2.392715 3.804418 4.224519 4.956149 5.571988 25 H 2.483165 3.010847 2.881987 4.347434 4.150823 26 C 2.685882 4.025060 4.572810 5.044918 5.884106 27 C 2.717441 3.794354 3.943949 5.076827 5.278779 28 H 5.705593 3.880386 3.389120 3.385888 2.145857 29 H 3.028174 2.152630 1.083488 3.388897 2.137146 30 H 2.850901 2.152387 3.383545 1.082219 3.850440 31 H 3.679573 4.817733 5.252478 5.790351 6.482712 32 H 2.995974 4.630232 5.330229 5.567486 6.680265 33 H 3.124980 3.681577 3.520367 4.989973 4.734624 34 H 2.462690 2.843728 3.448204 3.569194 4.499863 35 H 2.456593 3.556885 4.600244 3.984831 5.720303 36 H 4.997986 3.392238 2.141833 3.851038 1.082771 37 H 4.897739 3.398730 3.858949 2.139543 3.385341 38 H 3.676673 4.816336 4.862844 6.123197 6.173199 39 O 4.576557 5.403871 6.698234 5.038612 7.517437 40 H 5.501394 6.242699 7.510131 5.788807 8.255999 41 O 5.471000 6.045138 7.427356 5.339306 8.099806 42 H 5.455553 6.221988 7.606574 5.666421 8.379235 6 7 8 9 10 6 C 0.000000 7 C 1.387907 0.000000 8 O 4.527391 5.699537 0.000000 9 Si 5.119284 6.411288 1.615372 0.000000 10 H 4.429656 5.454558 0.979543 2.252957 0.000000 11 C 4.937716 5.477147 3.307894 4.918697 2.883210 12 C 5.400338 5.558216 4.584981 5.900053 3.686974 13 C 4.330309 5.662037 2.920312 1.855071 3.418942 14 C 4.542329 5.898294 3.772442 2.842771 4.443891 15 C 4.184523 5.355648 3.729923 2.833305 3.901534 16 C 4.636160 5.868448 5.013899 4.141538 5.581951 17 C 4.285039 5.320949 4.982046 4.135646 5.159624 18 C 4.515490 5.589179 5.518075 4.654722 5.883204 19 H 5.079563 6.451866 3.788984 2.962696 4.619611 20 H 4.486783 5.531275 3.711381 2.949938 3.638020 21 H 5.221441 6.396269 5.805678 4.988534 6.447341 22 H 4.652406 5.472999 5.754213 4.978665 5.784360 23 H 5.029432 5.934063 6.569361 5.737631 6.907545 24 H 6.147533 6.408332 4.711986 5.882515 3.767135 25 H 5.277663 5.199683 5.288395 6.501501 4.379737 26 C 6.255952 6.617009 4.488553 6.049975 3.923499 27 C 6.170571 6.258384 5.251833 6.743574 4.495735 28 H 2.147771 1.082550 6.648285 7.240857 6.464087 29 H 3.859545 3.383572 5.595801 6.821911 4.908831 30 H 2.136989 3.379609 2.396648 3.103676 2.426766 31 H 6.922325 7.227710 5.263305 6.846928 4.824965 32 H 6.869568 7.353394 4.390690 5.842140 3.813306 33 H 5.908219 5.805812 5.738450 7.264156 5.046320 34 H 4.589697 4.987508 3.917498 5.502696 3.615563 35 H 5.235420 5.991425 2.750110 4.337873 2.605571 36 H 3.382543 2.145529 6.945938 7.909329 6.463917 37 H 1.082820 2.149754 4.770590 5.077760 4.864310 38 H 7.207363 7.231965 6.140340 7.588515 5.354186 39 O 6.089573 7.258429 2.607756 1.639665 2.719481 40 H 6.732874 7.917966 3.496987 2.253893 3.668632 41 O 6.241605 7.587470 2.600311 1.634109 3.474141 42 H 6.667355 7.973636 2.671952 2.228673 3.534567 11 12 13 14 15 11 C 0.000000 12 C 2.710728 0.000000 13 C 5.916046 6.709903 0.000000 14 C 6.597106 7.730641 1.397051 0.000000 15 C 6.420686 6.671621 1.398016 2.399110 0.000000 16 C 7.618884 8.590782 2.423331 1.388175 2.772875 17 C 7.465865 7.648990 2.425164 2.775393 1.387890 18 C 8.012229 8.556289 2.799693 2.404280 2.402563 19 H 6.564763 8.038468 2.148319 1.083760 3.383602 20 H 6.238142 6.106534 2.152285 3.385846 1.084882 21 H 8.296111 9.457971 3.402262 2.145868 3.855725 22 H 8.040778 7.884145 3.403829 3.858157 2.145665 23 H 8.931197 9.401871 3.882596 3.386012 3.384468 24 H 3.330578 1.091565 6.850654 7.989253 6.775951 25 H 3.570554 1.089336 7.067165 8.086187 6.836575 26 C 1.530520 2.458166 7.216089 8.007952 7.637854 27 C 2.451747 1.530942 7.693808 8.582019 7.852059 28 H 6.517668 6.599954 6.292051 6.368561 5.918959 29 H 3.830260 2.804111 6.940440 7.664337 6.718830 30 H 3.701793 4.601007 2.866261 3.422850 3.174523 31 H 2.180945 3.433091 8.029965 8.710116 8.546887 32 H 2.161951 2.752881 7.211682 8.098433 7.657651 33 H 2.734202 2.159928 8.029348 8.805442 8.169130 34 H 1.091353 3.257666 6.253421 6.762237 6.758630 35 H 1.088711 3.601791 5.512708 6.115394 6.226160 36 H 5.780325 5.206270 7.455919 7.882524 7.065748 37 H 5.694766 6.360309 3.973783 3.904483 3.879293 38 H 3.429230 2.183119 8.625257 9.570949 8.744676 39 O 5.542902 5.887704 2.859027 4.095419 3.222501 40 H 6.501798 6.769878 3.093586 4.249570 3.339483 41 O 5.680901 7.136045 2.796965 3.122741 4.061636 42 H 5.385939 7.046223 3.646980 3.958323 4.898017 16 17 18 19 20 16 C 0.000000 17 C 2.404719 0.000000 18 C 1.388680 1.388515 0.000000 19 H 2.141981 3.859097 3.383975 0.000000 20 H 3.857720 2.139452 3.381705 4.285191 0.000000 21 H 1.082858 3.386173 2.145879 2.465740 4.940570 22 H 3.386768 1.082766 2.146694 4.941861 2.461228 23 H 2.146261 2.145791 1.082925 4.277615 4.274800 24 H 8.913460 7.841432 8.849291 8.312581 6.085817 25 H 8.804033 7.668934 8.617551 8.504363 6.238429 26 C 9.062363 8.735803 9.394880 7.983950 7.301695 27 C 9.503326 8.847574 9.626727 8.731333 7.396275 28 H 6.112794 5.641248 5.747993 6.947796 6.186100 29 H 8.145399 7.260002 7.960961 8.091249 6.406662 30 H 4.137049 3.933515 4.360789 3.810228 3.396797 31 H 9.770416 9.624320 10.192776 8.585687 8.281457 32 H 9.240752 8.855713 9.583763 8.058296 7.243536 33 H 9.627181 9.046828 9.741185 8.958699 7.799799 34 H 7.666116 7.662414 8.081346 6.709101 6.694975 35 H 7.246876 7.340485 7.797108 5.940276 6.137434 36 H 7.956232 7.145253 7.603435 8.415402 6.989283 37 H 3.771365 3.745102 3.693305 4.469761 4.421109 38 H 10.514993 9.766550 10.606825 9.723084 8.209753 39 O 5.230893 4.578861 5.427162 4.398954 2.825522 40 H 5.283211 4.582393 5.419359 4.593911 2.971750 41 O 4.486858 5.186459 5.357836 2.693747 4.398107 42 H 5.332060 6.064466 6.244184 3.411746 5.151772 21 22 23 24 25 21 H 0.000000 22 H 4.281460 0.000000 23 H 2.472105 2.473008 0.000000 24 H 9.836255 8.044557 9.732305 0.000000 25 H 9.682315 7.771171 9.378616 1.750393 0.000000 26 C 9.778989 9.230910 10.322246 2.881041 3.417900 27 C 10.282261 9.177380 10.484339 2.167640 2.210200 28 H 6.519781 5.708622 5.899344 7.451792 6.177206 29 H 8.880276 7.382728 8.577065 3.792340 2.219846 30 H 4.905274 4.593807 5.238724 5.125719 4.876641 31 H 10.412974 10.163948 11.110085 3.886788 4.297149 32 H 10.002088 9.357950 10.560833 2.750094 3.814451 33 H 10.346256 9.363068 10.534211 3.047263 2.443047 34 H 8.252161 8.241922 8.929380 4.089551 3.896195 35 H 7.879616 8.028973 8.764712 4.025557 4.520333 36 H 8.530353 7.133930 7.936646 6.139780 4.549741 37 H 4.255537 4.210059 4.131671 7.046790 6.293366 38 H 11.318214 10.049613 11.469452 2.422535 2.696154 39 O 6.176969 5.173121 6.471303 5.582815 6.461122 40 H 6.213862 5.128968 6.419161 6.414542 7.296026 41 O 5.070789 6.144529 6.401301 7.124578 7.851548 42 H 5.858942 7.012559 7.288568 7.020597 7.859250 26 27 28 29 30 26 C 0.000000 27 C 1.528805 0.000000 28 H 7.659659 7.276189 0.000000 29 H 4.257218 3.324762 4.273845 0.000000 30 H 5.114541 5.407202 4.274248 4.289360 0.000000 31 H 1.090982 2.186428 8.227678 4.897057 5.875747 32 H 1.093879 2.156552 8.420796 5.044665 5.474056 33 H 2.148760 1.093628 6.760096 2.802904 5.491038 34 H 2.173801 2.828736 5.966516 3.547288 3.750475 35 H 2.201622 3.417263 7.009052 4.802417 3.682084 36 H 6.507347 5.728132 2.472353 2.451666 4.933195 37 H 7.095906 7.140147 2.482139 4.942342 2.451704 38 H 2.187605 1.091024 8.230720 4.111431 6.446150 39 O 6.375537 6.905849 8.122935 7.232796 4.169152 40 H 7.322339 7.831189 8.722552 8.071487 4.909994 41 O 6.798731 7.751675 8.364129 8.118396 4.264257 42 H 6.404135 7.496122 8.801125 8.217496 4.627804 31 32 33 34 35 31 H 0.000000 32 H 1.761189 0.000000 33 H 2.473601 3.050789 0.000000 34 H 2.455874 3.062471 2.671170 0.000000 35 H 2.663871 2.450620 3.789506 1.768009 0.000000 36 H 7.034818 7.354125 5.057873 5.229398 6.592708 37 H 7.743561 7.654651 6.916502 5.365367 5.826395 38 H 2.588993 2.485509 1.762380 3.845237 4.299426 39 O 7.283096 5.955570 7.596597 6.321662 5.091997 40 H 8.228899 6.868933 8.531402 7.269704 6.032458 41 O 7.423855 6.534309 8.270570 6.215604 4.851944 42 H 6.937232 6.082665 8.047954 5.959644 4.452205 36 37 38 39 40 36 H 0.000000 37 H 4.282920 0.000000 38 H 6.516552 8.191259 0.000000 39 O 8.533643 6.170022 7.590699 0.000000 40 H 9.265560 6.709689 8.489022 0.959762 0.000000 41 O 9.180554 6.055808 8.581220 2.741801 3.041846 42 H 9.448716 6.576960 8.282181 3.192614 3.600618 41 42 41 O 0.000000 42 H 0.960288 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3479171 0.1824804 0.1339030 Leave Link 202 at Wed Feb 28 08:03:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1957.8461652466 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029668950 Hartrees. Nuclear repulsion after empirical dispersion term = 1957.8431983516 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3667 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.27% GePol: Cavity surface area = 411.382 Ang**2 GePol: Cavity volume = 513.671 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158004338 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1957.8273979178 Hartrees. Leave Link 301 at Wed Feb 28 08:03:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43462 LenP2D= 93345. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.35D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 08:03:13 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 08:03:13 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000120 -0.000040 0.000123 Rot= 1.000000 -0.000005 0.000009 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45883135706 Leave Link 401 at Wed Feb 28 08:03:21 2018, MaxMem= 3087007744 cpu: 94.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 792. Iteration 1 A*A^-1 deviation from orthogonality is 6.31D-15 for 2584 920. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 9.42D-15 for 2351 1654. E= -1479.02111755853 DIIS: error= 2.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02111755853 IErMin= 1 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-05 BMatP= 3.93D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=9.16D-04 OVMax= 1.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 E= -1479.02116073633 Delta-E= -0.000043177803 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02116073633 IErMin= 2 ErrMin= 2.99D-05 ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 3.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-01 0.106D+01 Coeff: -0.577D-01 0.106D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=2.41D-04 DE=-4.32D-05 OVMax= 6.30D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.32D-06 CP: 1.00D+00 1.09D+00 E= -1479.02116218210 Delta-E= -0.000001445766 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02116218210 IErMin= 3 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 1.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-01 0.553D+00 0.517D+00 Coeff: -0.698D-01 0.553D+00 0.517D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.58D-04 DE=-1.45D-06 OVMax= 1.96D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.11D+00 7.02D-01 E= -1479.02116332834 Delta-E= -0.000001146245 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02116332834 IErMin= 4 ErrMin= 4.74D-06 ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-02-0.172D-01 0.104D+00 0.921D+00 Coeff: -0.835D-02-0.172D-01 0.104D+00 0.921D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=2.92D-05 DE=-1.15D-06 OVMax= 6.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 1.12D+00 7.98D-01 1.05D+00 E= -1479.02116337169 Delta-E= -0.000000043352 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02116337169 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 4.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.371D-01-0.237D-02 0.247D+00 0.791D+00 Coeff: 0.172D-02-0.371D-01-0.237D-02 0.247D+00 0.791D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.10D-05 DE=-4.34D-08 OVMax= 1.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.12D+00 8.07D-01 1.09D+00 9.14D-01 E= -1479.02116337437 Delta-E= -0.000000002678 Rises=F Damp=F DIIS: error= 8.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02116337437 IErMin= 6 ErrMin= 8.92D-07 ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-10 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.148D-01-0.920D-02 0.336D-01 0.364D+00 0.625D+00 Coeff: 0.137D-02-0.148D-01-0.920D-02 0.336D-01 0.364D+00 0.625D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=6.40D-06 DE=-2.68D-09 OVMax= 6.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.12D+00 8.10D-01 1.11D+00 9.65D-01 CP: 8.94D-01 E= -1479.02116337521 Delta-E= -0.000000000839 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02116337521 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 7.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03 0.382D-04-0.260D-02-0.208D-01 0.190D-01 0.187D+00 Coeff-Com: 0.817D+00 Coeff: 0.174D-03 0.382D-04-0.260D-02-0.208D-01 0.190D-01 0.187D+00 Coeff: 0.817D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.14D-06 DE=-8.39D-10 OVMax= 2.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.12D+00 8.11D-01 1.11D+00 9.86D-01 CP: 9.61D-01 9.67D-01 E= -1479.02116337533 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02116337533 IErMin= 8 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 3.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-04 0.175D-02-0.218D-03-0.140D-01-0.324D-01 0.172D-01 Coeff-Com: 0.370D+00 0.658D+00 Coeff: -0.786D-04 0.175D-02-0.218D-03-0.140D-01-0.324D-01 0.172D-01 Coeff: 0.370D+00 0.658D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=5.17D-09 MaxDP=3.86D-07 DE=-1.22D-10 OVMax= 7.78D-07 Error on total polarization charges = 0.00911 SCF Done: E(RM062X) = -1479.02116338 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0035 KE= 1.473926350992D+03 PE=-7.395646066254D+03 EE= 2.484871153969D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.91 (included in total energy above) Leave Link 502 at Wed Feb 28 08:17:54 2018, MaxMem= 3087007744 cpu: 10411.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 08:17:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57402754D+02 Leave Link 801 at Wed Feb 28 08:17:55 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 08:17:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 08:17:55 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 08:17:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 08:17:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43462 LenP2D= 93345. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 08:18:17 2018, MaxMem= 3087007744 cpu: 263.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 08:18:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 08:22:29 2018, MaxMem= 3087007744 cpu: 3016.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.98567432D-01-9.77595418D-02 1.58591510D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002714743 0.002645413 -0.000545754 2 6 0.001164524 0.000113133 -0.000013985 3 6 0.000932778 -0.000376437 0.000374074 4 6 0.001087630 -0.000495382 -0.000236999 5 6 0.000580431 -0.000298346 0.000384288 6 6 0.000701148 -0.000547188 -0.000250092 7 6 0.000466487 -0.000035344 0.000121469 8 8 -0.005375826 -0.002105884 -0.003286931 9 14 -0.004996165 0.000888334 -0.001436096 10 1 0.000911443 0.000411070 -0.000272255 11 6 0.001478200 0.000308572 0.001449913 12 6 0.002193805 -0.000755862 0.001129142 13 6 -0.000824957 0.000453549 -0.000200796 14 6 -0.000480528 0.000262050 0.000079761 15 6 -0.000337690 0.000166256 -0.000068800 16 6 0.000019193 -0.000000910 0.000277386 17 6 0.000127995 -0.000088279 0.000146937 18 6 0.000171148 -0.000056086 0.000239555 19 1 -0.000049823 0.000028188 0.000008614 20 1 -0.000026716 0.000008886 -0.000006458 21 1 0.000018860 -0.000009935 0.000035520 22 1 0.000033586 -0.000022499 0.000018423 23 1 0.000034541 -0.000013041 0.000029519 24 1 0.000293270 0.000020276 0.000128308 25 1 0.000137590 -0.000170117 0.000149057 26 6 0.000655234 -0.000141409 0.000637458 27 6 0.001287827 -0.000989314 0.000394146 28 1 0.000014939 0.000025732 0.000002028 29 1 0.000075356 -0.000034562 0.000051287 30 1 0.000079073 -0.000046416 -0.000041204 31 1 -0.000011300 -0.000016810 0.000022613 32 1 0.000032353 0.000020090 0.000069295 33 1 0.000094982 -0.000107174 -0.000000078 34 1 0.000209601 0.000131842 0.000147413 35 1 0.000092830 -0.000074453 0.000210227 36 1 0.000032602 -0.000025785 0.000034479 37 1 0.000039871 -0.000059704 -0.000041217 38 1 0.000074618 -0.000074984 0.000016138 39 8 -0.000239645 0.000094756 -0.000340468 40 1 0.000234387 0.000334926 0.000319612 41 8 -0.003425739 0.000503130 0.000336078 42 1 -0.000222657 0.000129718 -0.000071606 ------------------------------------------------------------------- Cartesian Forces: Max 0.005375826 RMS 0.000986648 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 08:22:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 300 Point Number: 34 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.008328 -0.396028 -1.066812 2 6 1.962545 -0.539209 0.756587 3 6 3.091215 -0.603762 1.569254 4 6 0.702011 -0.512400 1.362374 5 6 2.965220 -0.636152 2.951696 6 6 0.575808 -0.554253 2.742913 7 6 1.709139 -0.611713 3.542002 8 8 -0.821727 -0.432930 -1.561671 9 14 -2.119125 0.525414 -1.473569 10 1 0.062580 -0.016234 -1.623892 11 6 2.004324 -2.145912 -1.707592 12 6 3.749025 -0.074063 -1.600329 13 6 -2.610933 0.993501 0.252788 14 6 -3.533642 0.232587 0.974847 15 6 -2.048668 2.114045 0.871405 16 6 -3.892911 0.585652 2.268409 17 6 -2.403544 2.470789 2.164863 18 6 -3.330424 1.707762 2.862471 19 1 -3.986675 -0.636116 0.511544 20 1 -1.325854 2.718152 0.333293 21 1 -4.616649 -0.009161 2.811530 22 1 -1.960895 3.344037 2.627336 23 1 -3.614980 1.988277 3.868982 24 1 3.684911 0.638759 -2.424519 25 1 4.348465 0.397898 -0.822784 26 6 3.147819 -2.175840 -2.724458 27 6 4.310923 -1.409975 -2.093677 28 1 1.615992 -0.633688 4.620313 29 1 4.080976 -0.625263 1.128961 30 1 -0.188194 -0.455274 0.749618 31 1 3.424092 -3.198489 -2.985426 32 1 2.837637 -1.674879 -3.646084 33 1 4.694204 -1.983423 -1.244986 34 1 2.190905 -2.845649 -0.891131 35 1 1.033876 -2.377540 -2.143335 36 1 3.853379 -0.680845 3.569408 37 1 -0.410022 -0.529287 3.190144 38 1 5.135983 -1.265815 -2.792840 39 8 -1.758080 1.876737 -2.329183 40 1 -2.439119 2.547304 -2.416753 41 8 -3.365405 -0.331804 -2.091856 42 1 -3.140750 -0.965851 -2.777179 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11129 NET REACTION COORDINATE UP TO THIS POINT = 3.78847 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. Point Number 35 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 08:22:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.010273 -0.394188 -1.067171 2 6 0 1.964680 -0.538873 0.756565 3 6 0 3.092950 -0.604393 1.569895 4 6 0 0.703976 -0.513253 1.361885 5 6 0 2.966325 -0.636746 2.952344 6 6 0 0.577110 -0.555277 2.742413 7 6 0 1.710020 -0.611850 3.542161 8 8 0 -0.827894 -0.435525 -1.566166 9 14 0 -2.122974 0.526039 -1.474760 10 1 0 0.059979 -0.018932 -1.627576 11 6 0 2.007001 -2.145246 -1.704994 12 6 0 3.752978 -0.075320 -1.598328 13 6 0 -2.612460 0.994363 0.252371 14 6 0 -3.534542 0.233118 0.974957 15 6 0 -2.049308 2.114357 0.871248 16 6 0 -3.892864 0.585668 2.268902 17 6 0 -2.403289 2.470624 2.165122 18 6 0 -3.330058 1.707644 2.862923 19 1 0 -3.987930 -0.635401 0.511675 20 1 0 -1.326518 2.718424 0.333067 21 1 0 -4.616179 -0.009373 2.812347 22 1 0 -1.960071 3.343501 2.627754 23 1 0 -3.614068 1.987923 3.869664 24 1 0 3.691915 0.639065 -2.421438 25 1 0 4.351920 0.394216 -0.818992 26 6 0 3.149083 -2.176086 -2.723239 27 6 0 4.313300 -1.411718 -2.092855 28 1 0 1.616354 -0.633205 4.620421 29 1 0 4.082942 -0.625989 1.130174 30 1 0 -0.186094 -0.456364 0.748680 31 1 0 3.423962 -3.198962 -2.984779 32 1 0 2.838525 -1.674452 -3.644384 33 1 0 4.696618 -1.986027 -1.244797 34 1 0 2.195796 -2.842840 -0.887291 35 1 0 1.036059 -2.378991 -2.138484 36 1 0 3.854283 -0.681559 3.570312 37 1 0 -0.408985 -0.530761 3.189093 38 1 0 5.137996 -1.267583 -2.792402 39 8 0 -1.758466 1.876929 -2.329671 40 1 0 -2.433880 2.554874 -2.408839 41 8 0 -3.370316 -0.330866 -2.091447 42 1 0 -3.146119 -0.963122 -2.778397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830034 0.000000 3 C 2.858407 1.392405 0.000000 4 C 2.760597 1.398729 2.399744 0.000000 5 C 4.138764 2.415433 1.388613 2.768219 0.000000 6 C 4.073430 2.422645 2.776088 1.386982 2.399804 7 C 4.624226 2.798164 2.408814 2.403217 1.388095 8 O 2.881995 3.633763 5.023586 3.305473 5.903688 9 Si 4.254018 4.777212 6.144400 4.137429 6.844872 10 H 2.063617 3.095537 4.445840 3.097734 5.459323 11 C 1.863607 2.939642 3.778678 3.710393 4.988654 12 C 1.849547 2.993061 3.279205 4.272126 4.652164 13 C 5.003891 4.853373 6.069892 3.808237 6.408839 14 C 5.942118 5.557437 6.706640 4.321090 6.850401 15 C 5.150772 4.812990 5.858543 3.837398 6.087372 16 C 6.851024 6.153257 7.120847 4.812613 7.000705 17 C 6.175304 5.488192 6.326030 4.382214 6.253656 18 C 6.955751 6.125180 6.947840 4.843442 6.719271 19 H 6.207204 5.958427 7.159585 4.769880 7.370111 20 H 4.773174 4.649873 5.665912 3.952861 6.045353 21 H 7.688212 6.914789 7.831245 5.537308 7.609702 22 H 6.586837 5.829052 6.499073 4.855319 6.341696 23 H 7.853661 6.870117 7.549379 5.584831 7.143664 24 H 2.393653 3.804023 4.223232 4.956728 5.570611 25 H 2.483241 3.008646 2.879063 4.345943 4.147979 26 C 2.686003 4.023967 4.572129 5.042995 5.883468 27 C 2.718700 3.794347 3.944206 5.076385 5.279105 28 H 5.706224 3.880672 3.389229 3.385983 2.145907 29 H 3.029523 2.152721 1.083469 3.388778 2.137113 30 H 2.850475 2.152370 3.383554 1.082349 3.850509 31 H 3.680013 4.816973 5.252277 5.788337 6.482577 32 H 2.994513 4.628337 5.329021 5.564838 6.679071 33 H 3.127612 3.682824 3.521812 4.990496 4.736081 34 H 2.462250 2.839708 3.442862 3.565291 4.494815 35 H 2.456878 3.553826 4.596964 3.980432 5.716457 36 H 4.998920 3.392364 2.141787 3.850963 1.082757 37 H 4.897677 3.398756 3.858856 2.139551 3.385263 38 H 3.677213 4.816235 4.863298 6.122715 6.173833 39 O 4.577693 5.405808 6.700732 5.040255 7.519435 40 H 5.499775 6.240062 7.507139 5.786008 8.251723 41 O 5.477580 6.051167 7.433307 5.344026 8.104715 42 H 5.462633 6.228660 7.613299 5.671644 8.385099 6 7 8 9 10 6 C 0.000000 7 C 1.387906 0.000000 8 O 4.533457 5.706760 0.000000 9 Si 5.122913 6.415304 1.615609 0.000000 10 H 4.433045 5.458971 0.982670 2.255134 0.000000 11 C 4.934776 5.474681 3.313465 4.923968 2.884111 12 C 5.399864 5.557532 4.595125 5.907936 3.693545 13 C 4.333018 5.664492 2.921701 1.855237 3.420950 14 C 4.544353 5.899995 3.772311 2.842435 4.444917 15 C 4.186439 5.357100 3.732926 2.834066 3.904374 16 C 4.637525 5.869203 5.014442 4.141385 5.583283 17 C 4.286270 5.321390 4.984985 4.136269 5.162377 18 C 4.516779 5.589616 5.520039 4.654969 5.885406 19 H 5.081555 6.453761 3.787242 2.961913 4.619740 20 H 4.488415 5.532593 3.715254 2.951123 3.641375 21 H 5.222370 6.396593 5.805522 4.988188 6.448214 22 H 4.653053 5.472706 5.757763 4.979483 5.787434 23 H 5.030360 5.933969 6.571462 5.737885 6.909829 24 H 6.147668 6.407591 4.723867 5.892530 3.775466 25 H 5.275825 5.197255 5.298794 6.509352 4.386942 26 C 6.254232 6.616114 4.492740 6.054317 3.923818 27 C 6.170286 6.258615 5.259490 6.750005 4.499675 28 H 2.147793 1.082531 6.654870 7.244146 6.468160 29 H 3.859427 3.383584 5.605608 6.828341 4.915072 30 H 2.137109 3.379787 2.402261 3.108103 2.428681 31 H 6.920575 7.227149 5.265674 6.850130 4.824000 32 H 6.867149 7.351808 4.392786 5.845161 3.811638 33 H 5.908912 5.807159 5.746962 7.271189 5.051178 34 H 4.585613 4.983306 3.924123 5.508742 3.617208 35 H 5.230653 5.987215 2.752986 4.342720 2.604542 36 H 3.382489 2.145581 6.954620 7.914458 6.469456 37 H 1.082824 2.149748 4.774625 5.079971 4.866435 38 H 7.207166 7.232406 6.147180 7.594402 5.357444 39 O 6.090696 7.259671 2.606980 1.639708 2.719185 40 H 6.728632 7.912929 3.497395 2.255069 3.667994 41 O 6.244896 7.591199 2.598227 1.634152 3.475544 42 H 6.671440 7.978404 2.668713 2.227981 3.534820 11 12 13 14 15 11 C 0.000000 12 C 2.710056 0.000000 13 C 5.918432 6.714768 0.000000 14 C 6.599049 7.734654 1.397090 0.000000 15 C 6.421439 6.675328 1.398047 2.399112 0.000000 16 C 7.619590 8.593676 2.423400 1.388158 2.772910 17 C 7.465567 7.651470 2.425224 2.775367 1.387926 18 C 8.012167 8.558687 2.799768 2.404259 2.402604 19 H 6.567530 8.042852 2.148322 1.083750 3.383595 20 H 6.238696 6.110366 2.152335 3.385874 1.084878 21 H 8.296676 9.460507 3.402331 2.145867 3.855765 22 H 8.039696 7.885876 3.403896 3.858133 2.145710 23 H 8.930638 9.403684 3.882678 3.386000 3.384517 24 H 3.332359 1.091598 6.857160 7.995122 6.780849 25 H 3.568265 1.089294 7.071816 8.089530 6.840432 26 C 1.530400 2.458318 7.218128 8.009479 7.638815 27 C 2.451023 1.531169 7.697757 8.585195 7.855055 28 H 6.515347 6.599184 6.293783 6.369588 5.919668 29 H 3.828296 2.803004 6.944385 7.667348 6.721683 30 H 3.698986 4.601079 2.870224 3.426177 3.177294 31 H 2.180813 3.433313 8.031283 8.710881 8.547338 32 H 2.162017 2.753143 7.212525 8.098958 7.657475 33 H 2.733345 2.160148 8.034106 8.809308 8.173023 34 H 1.091292 3.254160 6.256380 6.765077 6.759229 35 H 1.088705 3.602821 5.514291 6.116128 6.226408 36 H 5.777862 5.205058 7.458969 7.884621 7.067848 37 H 5.691716 6.359934 3.975631 3.905767 3.880684 38 H 3.428685 2.183020 8.628824 9.573819 8.747410 39 O 5.544984 5.892551 2.859225 4.095989 3.222863 40 H 6.504455 6.771414 3.090165 4.248774 3.331804 41 O 5.688309 7.144913 2.797152 3.122159 4.062233 42 H 5.394836 7.055373 3.647204 3.958476 4.898345 16 17 18 19 20 16 C 0.000000 17 C 2.404717 0.000000 18 C 1.388684 1.388512 0.000000 19 H 2.141937 3.859062 3.383936 0.000000 20 H 3.857751 2.139455 3.381719 4.285226 0.000000 21 H 1.082862 3.386173 2.145883 2.465704 4.940605 22 H 3.386755 1.082768 2.146672 4.941828 2.461240 23 H 2.146272 2.145798 1.082933 4.277579 4.274814 24 H 8.918017 7.844913 8.852935 8.319102 6.090625 25 H 8.806146 7.671326 8.619419 8.507872 6.242904 26 C 9.062989 8.735949 9.395096 7.985946 7.302618 27 C 9.505557 8.849605 9.628660 8.734797 7.399373 28 H 6.112837 5.640902 5.747641 6.949086 6.186705 29 H 8.147288 7.261633 7.962465 8.094542 6.409582 30 H 4.139692 3.935672 4.363195 3.813422 3.398909 31 H 9.770391 9.624060 10.192507 8.586803 8.281946 32 H 9.240493 8.854865 9.583061 8.059340 7.243278 33 H 9.630104 9.049749 9.743927 8.962744 7.803825 34 H 7.667334 7.661704 8.081218 6.713298 6.695046 35 H 7.246278 7.339544 7.796002 5.941710 6.137914 36 H 7.957250 7.146189 7.604174 8.417702 6.991448 37 H 3.772344 3.746208 3.694525 4.470835 4.422212 38 H 10.517023 9.768429 10.608611 9.726207 8.212597 39 O 5.231624 4.579458 5.427854 4.399495 2.825751 40 H 5.280878 4.574839 5.414094 4.595903 2.961595 41 O 4.486171 5.186700 5.357511 2.692663 4.399267 42 H 5.332130 6.064717 6.244303 3.411836 5.152275 21 22 23 24 25 21 H 0.000000 22 H 4.281443 0.000000 23 H 2.472112 2.472982 0.000000 24 H 9.840600 8.046942 9.735234 0.000000 25 H 9.683817 7.773003 9.379784 1.750255 0.000000 26 C 9.779399 9.230516 10.322090 2.882850 3.417517 27 C 10.284122 9.178859 10.485817 2.167902 2.210343 28 H 6.519415 5.707515 5.898412 7.450799 6.174636 29 H 8.881702 7.383604 8.577954 3.790410 2.216396 30 H 4.907563 4.595312 5.240809 5.127238 4.875926 31 H 10.412685 10.163275 11.109501 3.888394 4.296821 32 H 10.001724 9.356608 10.559823 2.752496 3.814787 33 H 10.348709 9.365470 10.536484 3.047133 2.442475 34 H 8.253415 8.240000 8.928573 4.088477 3.889996 35 H 7.878681 8.027499 8.763074 4.030174 4.519588 36 H 8.530831 7.134160 7.936751 6.137710 4.546529 37 H 4.256085 4.210805 4.132735 7.047264 6.291784 38 H 11.319904 10.051007 11.470835 2.421584 2.697005 39 O 6.177784 5.173736 6.472043 5.589936 6.466638 40 H 6.212775 5.119931 6.413570 6.418399 7.296789 41 O 5.069785 6.144967 6.400862 7.136160 7.859887 42 H 5.858936 7.012859 7.288646 7.032293 7.867797 26 27 28 29 30 26 C 0.000000 27 C 1.528739 0.000000 28 H 7.658921 7.276515 0.000000 29 H 4.257191 3.325409 4.273866 0.000000 30 H 5.112247 5.406623 4.274397 4.289403 0.000000 31 H 1.090980 2.186479 8.227370 4.897681 5.873079 32 H 1.093888 2.156672 8.419317 5.044230 5.470930 33 H 2.148669 1.093601 6.761578 2.804780 5.491329 34 H 2.173481 2.825830 5.962645 3.542022 3.747676 35 H 2.201813 3.417310 7.004806 4.800067 3.677754 36 H 6.506896 5.728463 2.472528 2.451459 4.933252 37 H 7.093842 7.139680 2.482176 4.942229 2.451699 38 H 2.187678 1.090992 8.231302 4.112345 6.445407 39 O 6.376979 6.909242 8.123667 7.235826 4.170474 40 H 7.324636 7.833143 8.716578 8.069167 4.908158 41 O 6.804893 7.759266 8.367046 8.125084 4.268646 42 H 6.411232 7.504275 8.805255 8.224957 4.632367 31 32 33 34 35 31 H 0.000000 32 H 1.761234 0.000000 33 H 2.473540 3.050837 0.000000 34 H 2.456556 3.062645 2.667593 0.000000 35 H 2.662827 2.452141 3.788508 1.767945 0.000000 36 H 7.035035 7.353193 5.059293 5.224170 6.588932 37 H 7.741283 7.651847 6.916962 5.361670 5.821270 38 H 2.589430 2.485756 1.762400 3.842840 4.299852 39 O 7.283639 5.955931 7.600493 6.323991 5.094976 40 H 8.231199 6.871101 8.533391 7.272160 6.037929 41 O 7.428744 6.539614 8.278394 6.224276 4.859339 42 H 6.943165 6.088669 8.056475 5.970400 4.461478 36 37 38 39 40 36 H 0.000000 37 H 4.282934 0.000000 38 H 6.517321 8.190859 0.000000 39 O 8.535726 6.170480 7.593633 0.000000 40 H 9.260979 6.705086 8.490677 0.960240 0.000000 41 O 9.185496 6.057519 8.588373 2.743933 3.050433 42 H 9.454683 6.579496 8.289720 3.192620 3.608345 41 42 41 O 0.000000 42 H 0.960163 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3477480 0.1823080 0.1337935 Leave Link 202 at Wed Feb 28 08:22:30 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1957.2882017890 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029658234 Hartrees. Nuclear repulsion after empirical dispersion term = 1957.2852359655 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3669 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.21% GePol: Cavity surface area = 411.580 Ang**2 GePol: Cavity volume = 513.879 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158012216 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1957.2694347439 Hartrees. Leave Link 301 at Wed Feb 28 08:22:30 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43456 LenP2D= 93324. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.35D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 08:22:33 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 08:22:34 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000136 -0.000022 0.000131 Rot= 1.000000 -0.000007 0.000009 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45898305474 Leave Link 401 at Wed Feb 28 08:22:42 2018, MaxMem= 3087007744 cpu: 93.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 7.23D-15 for 1130 275. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 9.86D-15 for 2324 1655. E= -1479.02140604910 DIIS: error= 2.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02140604910 IErMin= 1 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 3.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.704 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=9.21D-04 OVMax= 1.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 E= -1479.02144251211 Delta-E= -0.000036463007 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02144251211 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 3.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.105D+01 Coeff: -0.481D-01 0.105D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=2.49D-04 DE=-3.65D-05 OVMax= 3.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 1.08D+00 E= -1479.02144357858 Delta-E= -0.000001066466 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02144357858 IErMin= 3 ErrMin= 2.94D-05 ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-01 0.558D+00 0.509D+00 Coeff: -0.677D-01 0.558D+00 0.509D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.55D-04 DE=-1.07D-06 OVMax= 1.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.11D+00 6.57D-01 E= -1479.02144468174 Delta-E= -0.000001103158 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02144468174 IErMin= 4 ErrMin= 3.76D-06 ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02-0.242D-01 0.774D-01 0.953D+00 Coeff: -0.595D-02-0.242D-01 0.774D-01 0.953D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=2.67D-05 DE=-1.10D-06 OVMax= 4.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 7.50D-01 1.07D+00 E= -1479.02144471316 Delta-E= -0.000000031427 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02144471316 IErMin= 5 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-09 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.416D-01-0.287D-02 0.338D+00 0.705D+00 Coeff: 0.167D-02-0.416D-01-0.287D-02 0.338D+00 0.705D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.71D-05 DE=-3.14D-08 OVMax= 1.89D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.11D+00 7.61D-01 1.13D+00 9.26D-01 E= -1479.02144471643 Delta-E= -0.000000003265 Rises=F Damp=F DIIS: error= 8.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02144471643 IErMin= 6 ErrMin= 8.90D-07 ErrMax= 8.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-10 BMatP= 3.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.153D-01-0.105D-01 0.338D-01 0.322D+00 0.668D+00 Coeff: 0.138D-02-0.153D-01-0.105D-01 0.338D-01 0.322D+00 0.668D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.16D-08 MaxDP=2.79D-06 DE=-3.27D-09 OVMax= 7.93D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 1.11D+00 7.61D-01 1.13D+00 9.72D-01 CP: 8.65D-01 E= -1479.02144471701 Delta-E= -0.000000000586 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02144471701 IErMin= 7 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 6.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03 0.322D-03-0.250D-02-0.254D-01 0.161D-01 0.169D+00 Coeff-Com: 0.843D+00 Coeff: 0.155D-03 0.322D-03-0.250D-02-0.254D-01 0.161D-01 0.169D+00 Coeff: 0.843D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.32D-06 DE=-5.86D-10 OVMax= 2.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.55D-09 CP: 1.00D+00 1.11D+00 7.62D-01 1.13D+00 9.93D-01 CP: 9.28D-01 1.03D+00 E= -1479.02144471717 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02144471717 IErMin= 8 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-12 BMatP= 2.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.221D-02-0.212D-04-0.186D-01-0.321D-01 0.765D-02 Coeff-Com: 0.443D+00 0.598D+00 Coeff: -0.101D-03 0.221D-02-0.212D-04-0.186D-01-0.321D-01 0.765D-02 Coeff: 0.443D+00 0.598D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=3.67D-07 DE=-1.52D-10 OVMax= 9.84D-07 Error on total polarization charges = 0.00911 SCF Done: E(RM062X) = -1479.02144472 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0035 KE= 1.473914786719D+03 PE=-7.394518220137D+03 EE= 2.484312553956D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 08:37:16 2018, MaxMem= 3087007744 cpu: 10420.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 08:37:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56371385D+02 Leave Link 801 at Wed Feb 28 08:37:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 08:37:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 08:37:16 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 08:37:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 08:37:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43456 LenP2D= 93324. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 08:37:39 2018, MaxMem= 3087007744 cpu: 265.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 08:37:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 08:41:49 2018, MaxMem= 3087007744 cpu: 3001.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.06351508D-01-9.00152802D-02 1.66100848D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002699073 0.002305484 -0.000361827 2 6 0.001121180 0.000170499 -0.000012345 3 6 0.000879577 -0.000294101 0.000318508 4 6 0.001004460 -0.000418321 -0.000250572 5 6 0.000577863 -0.000302127 0.000314553 6 6 0.000668917 -0.000523782 -0.000266444 7 6 0.000463024 -0.000089993 0.000063149 8 8 -0.002430019 -0.000929126 -0.003328374 9 14 -0.004708258 0.000742949 -0.001407533 10 1 -0.001536990 -0.000728956 -0.000025411 11 6 0.001349067 0.000347533 0.001344418 12 6 0.002010981 -0.000654572 0.001021386 13 6 -0.000803084 0.000416132 -0.000212374 14 6 -0.000495852 0.000274566 0.000068158 15 6 -0.000360796 0.000153203 -0.000093943 16 6 0.000013434 0.000011955 0.000275356 17 6 0.000120749 -0.000089365 0.000125730 18 6 0.000200603 -0.000070281 0.000251547 19 1 -0.000051737 0.000026396 0.000005144 20 1 -0.000022158 0.000010039 -0.000009105 21 1 0.000018068 -0.000006909 0.000029654 22 1 0.000032545 -0.000021595 0.000011876 23 1 0.000040620 -0.000016251 0.000025291 24 1 0.000279435 -0.000005619 0.000134140 25 1 0.000153040 -0.000157416 0.000146504 26 6 0.000634490 -0.000156078 0.000659971 27 6 0.001208014 -0.000877689 0.000441691 28 1 0.000013667 0.000013513 0.000009910 29 1 0.000082311 -0.000030669 0.000055024 30 1 0.000092864 -0.000037718 -0.000028503 31 1 0.000003222 -0.000016671 0.000020007 32 1 0.000031069 0.000019563 0.000073237 33 1 0.000098801 -0.000107482 0.000005398 34 1 0.000206733 0.000093640 0.000161376 35 1 0.000087595 -0.000085233 0.000174442 36 1 0.000035386 -0.000024601 0.000044599 37 1 0.000041377 -0.000056626 -0.000040893 38 1 0.000085765 -0.000080969 0.000014614 39 8 -0.000688817 0.000462739 -0.000362928 40 1 0.000558300 -0.000075285 0.000355900 41 8 -0.003516022 0.000791596 0.000413647 42 1 -0.000198497 0.000017628 -0.000164976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004708258 RMS 0.000855428 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 08:41:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 300 Point Number: 35 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.010273 -0.394188 -1.067171 2 6 1.964680 -0.538873 0.756565 3 6 3.092950 -0.604393 1.569895 4 6 0.703976 -0.513253 1.361885 5 6 2.966325 -0.636746 2.952344 6 6 0.577110 -0.555277 2.742413 7 6 1.710020 -0.611850 3.542161 8 8 -0.827894 -0.435525 -1.566166 9 14 -2.122974 0.526039 -1.474760 10 1 0.059979 -0.018932 -1.627576 11 6 2.007001 -2.145246 -1.704994 12 6 3.752978 -0.075320 -1.598328 13 6 -2.612460 0.994363 0.252371 14 6 -3.534542 0.233118 0.974957 15 6 -2.049308 2.114357 0.871248 16 6 -3.892864 0.585668 2.268902 17 6 -2.403289 2.470624 2.165122 18 6 -3.330058 1.707644 2.862923 19 1 -3.987930 -0.635401 0.511675 20 1 -1.326518 2.718424 0.333067 21 1 -4.616179 -0.009373 2.812347 22 1 -1.960071 3.343501 2.627754 23 1 -3.614068 1.987923 3.869664 24 1 3.691915 0.639065 -2.421438 25 1 4.351920 0.394216 -0.818992 26 6 3.149083 -2.176086 -2.723239 27 6 4.313300 -1.411718 -2.092855 28 1 1.616354 -0.633205 4.620421 29 1 4.082942 -0.625989 1.130174 30 1 -0.186094 -0.456364 0.748680 31 1 3.423962 -3.198962 -2.984779 32 1 2.838525 -1.674452 -3.644384 33 1 4.696618 -1.986027 -1.244797 34 1 2.195796 -2.842840 -0.887291 35 1 1.036059 -2.378991 -2.138484 36 1 3.854283 -0.681559 3.570312 37 1 -0.408985 -0.530761 3.189093 38 1 5.137996 -1.267583 -2.792402 39 8 -1.758466 1.876929 -2.329671 40 1 -2.433880 2.554874 -2.408839 41 8 -3.370316 -0.330866 -2.091447 42 1 -3.146119 -0.963122 -2.778397 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11108 NET REACTION COORDINATE UP TO THIS POINT = 3.89955 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. Point Number 36 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 08:41:50 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.012309 -0.392494 -1.067429 2 6 0 1.966885 -0.538583 0.756520 3 6 0 3.094675 -0.604899 1.570502 4 6 0 0.705974 -0.514019 1.361397 5 6 0 2.967447 -0.637256 2.952939 6 6 0 0.578404 -0.556257 2.741866 7 6 0 1.710923 -0.612014 3.542254 8 8 0 -0.832800 -0.437224 -1.571090 9 14 0 -2.126958 0.526614 -1.475910 10 1 0 0.050856 -0.022871 -1.631659 11 6 0 2.009640 -2.144715 -1.702308 12 6 0 3.756943 -0.076716 -1.596276 13 6 0 -2.614066 0.995074 0.251969 14 6 0 -3.535596 0.233616 0.975112 15 6 0 -2.050087 2.114627 0.871012 16 6 0 -3.892882 0.585685 2.269465 17 6 0 -2.403113 2.470437 2.165313 18 6 0 -3.329670 1.707487 2.863420 19 1 0 -3.989437 -0.634703 0.511908 20 1 0 -1.327238 2.718608 0.332799 21 1 0 -4.615743 -0.009591 2.813238 22 1 0 -1.959212 3.342920 2.628024 23 1 0 -3.612935 1.987469 3.870443 24 1 0 3.699470 0.639335 -2.418078 25 1 0 4.356093 0.389686 -0.815110 26 6 0 3.150265 -2.176403 -2.721961 27 6 0 4.315631 -1.413465 -2.092062 28 1 0 1.616747 -0.632830 4.620500 29 1 0 4.085047 -0.626795 1.131609 30 1 0 -0.183833 -0.457318 0.747753 31 1 0 3.423944 -3.199408 -2.984332 32 1 0 2.839242 -1.673865 -3.642448 33 1 0 4.699176 -1.988890 -1.244798 34 1 0 2.201496 -2.840062 -0.883234 35 1 0 1.038474 -2.381579 -2.133548 36 1 0 3.855128 -0.682115 3.571368 37 1 0 -0.407931 -0.532276 3.187997 38 1 0 5.140107 -1.269827 -2.792038 39 8 0 -1.759125 1.877110 -2.330051 40 1 0 -2.428589 2.560666 -2.401267 41 8 0 -3.375436 -0.329863 -2.090864 42 1 0 -3.152897 -0.959437 -2.781316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830354 0.000000 3 C 2.859251 1.392436 0.000000 4 C 2.760521 1.398705 2.399558 0.000000 5 C 4.139511 2.415598 1.388656 2.768114 0.000000 6 C 4.073528 2.422765 2.775983 1.386994 2.399716 7 C 4.624737 2.798432 2.408864 2.403261 1.388086 8 O 2.889692 3.642290 5.032174 3.312582 5.911745 9 Si 4.259712 4.783088 6.150317 4.142310 6.849982 10 H 2.074192 3.104919 4.456168 3.103029 5.468319 11 C 1.863694 2.937230 3.776191 3.707425 4.986095 12 C 1.850174 2.992203 3.278118 4.271706 4.651114 13 C 5.006946 4.857138 6.073564 3.811936 6.411944 14 C 5.945017 5.560698 6.709553 4.324244 6.852721 15 C 5.152307 4.815464 5.861203 3.840069 6.089576 16 C 6.852954 6.155473 7.122640 4.814915 7.001916 17 C 6.175997 5.489606 6.327493 4.384025 6.254680 18 C 6.956883 6.126773 6.949171 4.845367 6.720083 19 H 6.210791 5.962117 7.162832 4.773162 7.372711 20 H 4.774114 4.651889 5.668415 3.954976 6.047419 21 H 7.690076 6.916712 7.832582 5.539220 7.610404 22 H 6.586552 5.829480 6.499647 4.856289 6.341872 23 H 7.854309 6.871088 7.549976 5.586209 7.143698 24 H 2.394878 3.803606 4.221691 4.957386 5.568965 25 H 2.483706 3.006663 2.876025 4.344794 4.145014 26 C 2.686029 4.022770 4.571429 5.041021 5.882762 27 C 2.719843 3.794265 3.944476 5.075924 5.279406 28 H 5.706729 3.880955 3.389327 3.386056 2.145965 29 H 3.030991 2.152925 1.083486 3.388755 2.136909 30 H 2.849935 2.152270 3.383388 1.082372 3.850427 31 H 3.680488 4.816325 5.252277 5.786539 6.482607 32 H 2.992733 4.626099 5.327550 5.561883 6.677583 33 H 3.130366 3.684302 3.523601 4.991308 4.737805 34 H 2.461769 2.835602 3.437229 3.561661 4.489460 35 H 2.457931 3.551208 4.593969 3.976554 5.712788 36 H 4.999830 3.392556 2.141895 3.850897 1.082796 37 H 4.897525 3.398804 3.858733 2.139529 3.385181 38 H 3.677922 4.816256 4.863916 6.122402 6.174573 39 O 4.579195 5.407924 6.703287 5.041923 7.521469 40 H 5.497441 6.236758 7.503480 5.782457 8.246904 41 O 5.484445 6.057355 7.439327 5.348824 8.109661 42 H 5.471580 6.237433 7.622085 5.679028 8.393098 6 7 8 9 10 6 C 0.000000 7 C 1.387922 0.000000 8 O 4.539521 5.713787 0.000000 9 Si 5.126522 6.419328 1.616443 0.000000 10 H 4.437401 5.465554 0.977857 2.251458 0.000000 11 C 4.931766 5.472095 3.318464 4.929371 2.888607 12 C 5.399310 5.556728 4.603948 5.915977 3.706647 13 C 4.335675 5.666942 2.923685 1.855343 3.418491 14 C 4.546462 5.901802 3.773364 2.842115 4.441135 15 C 4.188399 5.358666 3.735987 2.834737 3.904641 16 C 4.638921 5.870017 5.016006 4.141233 5.580518 17 C 4.287509 5.321913 4.988095 4.136812 5.162901 18 C 4.518003 5.590033 5.522592 4.655186 5.884541 19 H 5.083703 6.455820 3.787115 2.961234 4.614454 20 H 4.489969 5.533901 3.718674 2.952256 3.643342 21 H 5.223323 6.396959 5.806536 4.987821 6.444721 22 H 4.653605 5.472404 5.761151 4.980160 5.789113 23 H 5.031059 5.933674 6.574084 5.738094 6.909267 24 H 6.147806 6.406696 4.734748 5.903190 3.790693 25 H 5.274260 5.194896 5.308474 6.518079 4.401366 26 C 6.252420 6.615090 4.496004 6.058715 3.928460 27 C 6.169970 6.258781 5.266004 6.756516 4.509327 28 H 2.147856 1.082551 6.661406 7.247472 6.474068 29 H 3.859333 3.383473 5.614779 6.835094 4.926974 30 H 2.137120 3.379832 2.408027 3.112641 2.430108 31 H 6.919009 7.226713 5.267521 6.853545 4.826783 32 H 6.864394 7.349869 4.393597 5.848003 3.813679 33 H 5.909881 5.808727 5.754727 7.278549 5.061795 34 H 4.581653 4.978936 3.931122 5.515549 3.622424 35 H 5.226197 5.983166 2.756545 4.348567 2.605914 36 H 3.382431 2.145549 6.962867 7.919684 6.479088 37 H 1.082804 2.149744 4.778960 5.082158 4.868168 38 H 7.207108 7.232930 6.153012 7.600633 5.366736 39 O 6.091769 7.260918 2.605809 1.639724 2.715457 40 H 6.723766 7.907395 3.496153 2.254913 3.662596 41 O 6.248150 7.594911 2.597439 1.634142 3.470532 42 H 6.677627 7.985298 2.668371 2.228225 3.530284 11 12 13 14 15 11 C 0.000000 12 C 2.709414 0.000000 13 C 5.920822 6.719710 0.000000 14 C 6.601112 7.738828 1.397129 0.000000 15 C 6.422255 6.679154 1.398101 2.399120 0.000000 16 C 7.620356 8.596659 2.423480 1.388149 2.772946 17 C 7.465287 7.654007 2.425301 2.775332 1.387964 18 C 8.012088 8.561095 2.799874 2.404248 2.402662 19 H 6.570526 8.047496 2.148345 1.083747 3.383615 20 H 6.239256 6.114250 2.152447 3.385941 1.084886 21 H 8.297265 9.463096 3.402375 2.145827 3.855793 22 H 8.038513 7.887525 3.403946 3.858093 2.145706 23 H 8.929941 9.405370 3.882775 3.385990 3.384561 24 H 3.334484 1.091509 6.864142 8.001533 6.786163 25 H 3.565971 1.089373 7.077307 8.093701 6.845259 26 C 1.530269 2.458436 7.220114 8.011072 7.639768 27 C 2.450353 1.531285 7.701704 8.588492 7.858092 28 H 6.512914 6.598333 6.295547 6.370732 5.920545 29 H 3.826549 2.802070 6.948550 7.670658 6.724818 30 H 3.696137 4.600983 2.874244 3.429781 3.180095 31 H 2.180876 3.433481 8.032739 8.711948 8.547962 32 H 2.161963 2.753158 7.213064 8.099315 7.656993 33 H 2.732618 2.160497 8.039146 8.813569 8.177289 34 H 1.091420 3.250219 6.259919 6.768690 6.760346 35 H 1.088686 3.604320 5.516659 6.117608 6.227557 36 H 5.775524 5.203912 7.462027 7.886819 7.070026 37 H 5.688558 6.359479 3.977448 3.907139 3.882164 38 H 3.428230 2.183232 8.632668 9.577034 8.750506 39 O 5.547317 5.897700 2.859325 4.096465 3.223023 40 H 6.505923 6.772341 3.086283 4.247418 3.324157 41 O 5.695938 7.153987 2.797143 3.121436 4.062608 42 H 5.405639 7.066074 3.648462 3.959872 4.899547 16 17 18 19 20 16 C 0.000000 17 C 2.404694 0.000000 18 C 1.388679 1.388508 0.000000 19 H 2.141886 3.859025 3.383896 0.000000 20 H 3.857793 2.139440 3.381737 4.285333 0.000000 21 H 1.082853 3.386160 2.145893 2.465592 4.940639 22 H 3.386737 1.082763 2.146674 4.941786 2.461141 23 H 2.146276 2.145786 1.082925 4.277534 4.274799 24 H 8.922990 7.848690 8.856861 8.326301 6.095777 25 H 8.809007 7.674588 8.622014 8.512239 6.248345 26 C 9.063630 8.736051 9.395245 7.988122 7.303473 27 C 9.507850 8.851636 9.630564 8.738494 7.402428 28 H 6.112950 5.640699 5.747300 6.950527 6.187371 29 H 8.149367 7.263443 7.964048 8.098233 6.412694 30 H 4.142524 3.937821 4.365629 3.817029 3.400892 31 H 9.770632 9.623959 10.192405 8.588342 8.282511 32 H 9.240010 8.853678 9.582032 8.060359 7.242648 33 H 9.633376 9.053008 9.746949 8.967264 7.808137 34 H 7.669204 7.661427 8.081547 6.718457 6.695484 35 H 7.246341 7.339400 7.795565 5.943896 6.139329 36 H 7.958262 7.147109 7.604783 8.420199 6.993581 37 H 3.773383 3.747388 3.695733 4.472038 4.423294 38 H 10.519345 9.770623 10.610642 9.729749 8.215763 39 O 5.232231 4.579853 5.428399 4.400026 2.825847 40 H 5.278299 4.567542 5.408954 4.597088 2.951785 41 O 4.485359 5.186727 5.357034 2.691532 4.400276 42 H 5.333420 6.065918 6.245540 3.413294 5.153519 21 22 23 24 25 21 H 0.000000 22 H 4.281448 0.000000 23 H 2.472156 2.472985 0.000000 24 H 9.845331 8.049423 9.738288 0.000000 25 H 9.685978 7.775592 9.381510 1.750139 0.000000 26 C 9.779795 9.229953 10.321749 2.884848 3.416858 27 C 10.286023 9.180200 10.487134 2.167932 2.209887 28 H 6.519092 5.706491 5.897299 7.449679 6.172147 29 H 8.883275 7.384508 8.578725 3.788408 2.212784 30 H 4.910042 4.596651 5.242797 5.128858 4.875540 31 H 10.412652 10.162626 11.108974 3.890052 4.296048 32 H 10.001125 9.354791 10.558385 2.754989 3.814829 33 H 10.351473 9.368088 10.538895 3.046894 2.441303 34 H 8.255314 8.238306 8.928052 4.087283 3.883067 35 H 7.878274 8.026742 8.761969 4.035812 4.519379 36 H 8.531279 7.134239 7.936505 6.135465 4.543227 37 H 4.256680 4.211554 4.133630 7.047801 6.290533 38 H 11.321834 10.052604 11.472331 2.420780 2.697574 39 O 6.178457 5.174084 6.472628 5.597865 6.473281 40 H 6.211354 5.111360 6.408243 6.422220 7.298011 41 O 5.068643 6.145155 6.400282 7.148476 7.869043 42 H 5.860133 7.013995 7.289842 7.045776 7.878517 26 27 28 29 30 26 C 0.000000 27 C 1.528701 0.000000 28 H 7.658069 7.276802 0.000000 29 H 4.257359 3.326270 4.273745 0.000000 30 H 5.109832 5.405917 4.274466 4.289453 0.000000 31 H 1.090999 2.186514 8.227195 4.898609 5.870568 32 H 1.093881 2.156671 8.417514 5.043809 5.467434 33 H 2.148557 1.093653 6.763282 2.807092 5.491789 34 H 2.172908 2.822413 5.958598 3.536370 3.745314 35 H 2.201815 3.417415 7.000692 4.798138 3.674059 36 H 6.506591 5.728994 2.472540 2.451193 4.933208 37 H 7.091652 7.139157 2.482236 4.942117 2.451658 38 H 2.187753 1.091036 8.231983 4.113593 6.444736 39 O 6.378610 6.912827 8.124436 7.239266 4.171807 40 H 7.325727 7.834146 8.710245 8.066510 4.905455 41 O 6.811224 7.767027 8.369951 8.132116 4.273210 42 H 6.419843 7.513996 8.811530 8.234651 4.639159 31 32 33 34 35 31 H 0.000000 32 H 1.761327 0.000000 33 H 2.473368 3.050790 0.000000 34 H 2.457259 3.062679 2.663387 0.000000 35 H 2.661417 2.453651 3.787456 1.768082 0.000000 36 H 7.035616 7.352193 5.061179 5.218689 6.585423 37 H 7.739154 7.648682 6.917654 5.358162 5.816430 38 H 2.589494 2.486046 1.762221 3.839871 4.300348 39 O 7.284457 5.956239 7.604826 6.327045 5.099176 40 H 8.232288 6.871814 8.534689 7.273924 6.043011 41 O 7.433986 6.544920 8.286589 6.233910 4.867645 42 H 6.950793 6.095711 8.066952 5.984061 4.473219 36 37 38 39 40 36 H 0.000000 37 H 4.282885 0.000000 38 H 6.518398 8.190575 0.000000 39 O 8.537928 6.170877 7.597107 0.000000 40 H 9.255977 6.699942 8.491793 0.959429 0.000000 41 O 9.190540 6.059161 8.595909 2.745979 3.057454 42 H 9.462871 6.584072 8.298818 3.192529 3.613888 41 42 41 O 0.000000 42 H 0.960527 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3475902 0.1821314 0.1336808 Leave Link 202 at Wed Feb 28 08:41:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1956.7592227978 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029645089 Hartrees. Nuclear repulsion after empirical dispersion term = 1956.7562582888 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3668 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 411.770 Ang**2 GePol: Cavity volume = 514.081 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158021452 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1956.7404561436 Hartrees. Leave Link 301 at Wed Feb 28 08:41:51 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43448 LenP2D= 93303. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.36D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 08:41:53 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 08:41:54 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000107 -0.000048 0.000122 Rot= 1.000000 -0.000004 0.000008 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45919668040 Leave Link 401 at Wed Feb 28 08:42:02 2018, MaxMem= 3087007744 cpu: 94.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 1613. Iteration 1 A*A^-1 deviation from orthogonality is 8.23D-15 for 1808 172. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-11 for 1962 1910. E= -1479.02166103778 DIIS: error= 1.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02166103778 IErMin= 1 ErrMin= 1.98D-04 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-05 BMatP= 4.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.704 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=9.65D-04 OVMax= 1.70D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 E= -1479.02170683617 Delta-E= -0.000045798397 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02170683617 IErMin= 2 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 4.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-02 0.101D+01 Coeff: -0.746D-02 0.101D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=3.40D-04 DE=-4.58D-05 OVMax= 7.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 1.07D+00 E= -1479.02170815309 Delta-E= -0.000001316913 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02170815309 IErMin= 2 ErrMin= 3.78D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-01 0.546D+00 0.523D+00 Coeff: -0.689D-01 0.546D+00 0.523D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=2.07D-04 DE=-1.32D-06 OVMax= 2.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.10D+00 6.29D-01 E= -1479.02171016868 Delta-E= -0.000002015598 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02171016868 IErMin= 4 ErrMin= 4.87D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.127D-01 0.978D-01 0.903D+00 Coeff: -0.132D-01 0.127D-01 0.978D-01 0.903D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=3.49D-05 DE=-2.02D-06 OVMax= 7.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 1.00D+00 1.11D+00 7.10D-01 1.06D+00 E= -1479.02171021602 Delta-E= -0.000000047336 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02171021602 IErMin= 5 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-09 BMatP= 4.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-03-0.317D-01-0.708D-02 0.240D+00 0.798D+00 Coeff: 0.663D-03-0.317D-01-0.708D-02 0.240D+00 0.798D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.21D-05 DE=-4.73D-08 OVMax= 1.72D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.11D+00 7.16D-01 1.11D+00 9.22D-01 E= -1479.02171022002 Delta-E= -0.000000003998 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02171022002 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 4.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.152D-01-0.116D-01 0.256D-01 0.374D+00 0.626D+00 Coeff: 0.141D-02-0.152D-01-0.116D-01 0.256D-01 0.374D+00 0.626D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=8.15D-06 DE=-4.00D-09 OVMax= 6.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.46D-08 CP: 1.00D+00 1.11D+00 7.19D-01 1.13D+00 9.72D-01 CP: 8.52D-01 E= -1479.02171022082 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02171022082 IErMin= 7 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.849D-03-0.239D-02-0.177D-01 0.256D-01 0.167D+00 Coeff-Com: 0.828D+00 Coeff: 0.259D-03-0.849D-03-0.239D-02-0.177D-01 0.256D-01 0.167D+00 Coeff: 0.828D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.17D-06 DE=-8.04D-10 OVMax= 2.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.11D+00 7.20D-01 1.13D+00 9.89D-01 CP: 9.18D-01 9.86D-01 E= -1479.02171022094 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02171022094 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-12 BMatP= 4.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-04 0.143D-02 0.254D-03-0.112D-01-0.315D-01 0.410D-02 Coeff-Com: 0.359D+00 0.678D+00 Coeff: -0.516D-04 0.143D-02 0.254D-03-0.112D-01-0.315D-01 0.410D-02 Coeff: 0.359D+00 0.678D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=4.21D-07 DE=-1.20D-10 OVMax= 9.35D-07 Error on total polarization charges = 0.00911 SCF Done: E(RM062X) = -1479.02171022 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0035 KE= 1.473917113548D+03 PE=-7.393450541936D+03 EE= 2.483771262024D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 08:56:41 2018, MaxMem= 3087007744 cpu: 10483.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 08:56:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55853062D+02 Leave Link 801 at Wed Feb 28 08:56:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 08:56:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 08:56:42 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 08:56:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 08:56:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43448 LenP2D= 93303. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 08:57:04 2018, MaxMem= 3087007744 cpu: 263.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 08:57:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 09:01:15 2018, MaxMem= 3087007744 cpu: 3000.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.90789568D-01-8.04233433D-02 1.70889370D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002717182 0.002194490 -0.000283726 2 6 0.001096694 0.000177724 0.000008258 3 6 0.000907974 -0.000250549 0.000323866 4 6 0.001016974 -0.000360504 -0.000246615 5 6 0.000568460 -0.000291482 0.000318899 6 6 0.000654644 -0.000507941 -0.000272461 7 6 0.000448235 -0.000136811 0.000047119 8 8 -0.005433665 -0.002163944 -0.002956673 9 14 -0.004392373 0.000565989 -0.001397325 10 1 0.001494563 0.000692226 -0.000288471 11 6 0.001367435 0.000224093 0.001369865 12 6 0.002039654 -0.000669496 0.001089117 13 6 -0.000759371 0.000355526 -0.000215852 14 6 -0.000513469 0.000271054 0.000054602 15 6 -0.000358097 0.000131470 -0.000123284 16 6 0.000008340 0.000021973 0.000256964 17 6 0.000121099 -0.000095146 0.000088658 18 6 0.000234529 -0.000084932 0.000246934 19 1 -0.000049433 0.000026422 0.000007071 20 1 -0.000026857 0.000005232 -0.000010193 21 1 0.000013219 -0.000005665 0.000029221 22 1 0.000027447 -0.000018357 0.000008437 23 1 0.000040023 -0.000016344 0.000028880 24 1 0.000217177 0.000020278 0.000099557 25 1 0.000091367 -0.000135075 0.000103095 26 6 0.000646666 -0.000140328 0.000656610 27 6 0.001204351 -0.000898825 0.000446621 28 1 0.000012838 0.000001534 -0.000006635 29 1 0.000052601 -0.000016971 0.000034483 30 1 0.000053688 -0.000025548 -0.000040650 31 1 -0.000005438 -0.000013378 0.000023684 32 1 0.000027211 0.000014036 0.000051241 33 1 0.000063688 -0.000071483 0.000004140 34 1 0.000147151 0.000106522 0.000091520 35 1 0.000065455 -0.000054219 0.000161149 36 1 0.000022000 -0.000024909 0.000019217 37 1 0.000027205 -0.000049284 -0.000030964 38 1 0.000051654 -0.000055984 0.000021397 39 8 -0.000240513 -0.000198894 -0.000250791 40 1 -0.000034035 0.000518972 0.000260579 41 8 -0.003350342 0.000713408 0.000171510 42 1 -0.000275934 0.000245119 0.000100948 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433665 RMS 0.000940896 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 09:01:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 300 Point Number: 36 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.012309 -0.392494 -1.067429 2 6 1.966885 -0.538583 0.756520 3 6 3.094675 -0.604899 1.570502 4 6 0.705974 -0.514019 1.361397 5 6 2.967447 -0.637256 2.952939 6 6 0.578404 -0.556257 2.741866 7 6 1.710923 -0.612014 3.542254 8 8 -0.832800 -0.437224 -1.571090 9 14 -2.126958 0.526614 -1.475910 10 1 0.050856 -0.022871 -1.631659 11 6 2.009640 -2.144715 -1.702308 12 6 3.756943 -0.076716 -1.596276 13 6 -2.614066 0.995074 0.251969 14 6 -3.535596 0.233616 0.975112 15 6 -2.050087 2.114627 0.871012 16 6 -3.892882 0.585685 2.269465 17 6 -2.403113 2.470437 2.165313 18 6 -3.329670 1.707487 2.863420 19 1 -3.989437 -0.634703 0.511908 20 1 -1.327238 2.718608 0.332799 21 1 -4.615743 -0.009591 2.813238 22 1 -1.959212 3.342920 2.628024 23 1 -3.612935 1.987469 3.870443 24 1 3.699470 0.639335 -2.418078 25 1 4.356093 0.389686 -0.815110 26 6 3.150265 -2.176403 -2.721961 27 6 4.315631 -1.413465 -2.092062 28 1 1.616747 -0.632830 4.620500 29 1 4.085047 -0.626795 1.131609 30 1 -0.183833 -0.457318 0.747753 31 1 3.423944 -3.199408 -2.984332 32 1 2.839242 -1.673865 -3.642448 33 1 4.699176 -1.988890 -1.244798 34 1 2.201496 -2.840062 -0.883234 35 1 1.038474 -2.381579 -2.133548 36 1 3.855128 -0.682115 3.571368 37 1 -0.407931 -0.532276 3.187997 38 1 5.140107 -1.269827 -2.792038 39 8 -1.759125 1.877110 -2.330051 40 1 -2.428589 2.560666 -2.401267 41 8 -3.375436 -0.329863 -2.090864 42 1 -3.152897 -0.959437 -2.781316 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11091 NET REACTION COORDINATE UP TO THIS POINT = 4.01046 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. Point Number 37 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 09:01:15 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.014368 -0.390850 -1.067619 2 6 0 1.969034 -0.538084 0.756537 3 6 0 3.096469 -0.605319 1.571088 4 6 0 0.707922 -0.514655 1.360855 5 6 0 2.968606 -0.637874 2.953500 6 6 0 0.579706 -0.557271 2.741295 7 6 0 1.711832 -0.612368 3.542282 8 8 0 -0.838843 -0.439856 -1.575459 9 14 0 -2.130599 0.527041 -1.477151 10 1 0 0.049329 -0.025174 -1.635135 11 6 0 2.012251 -2.144131 -1.699761 12 6 0 3.760804 -0.077866 -1.594287 13 6 0 -2.615571 0.995816 0.251494 14 6 0 -3.536609 0.234194 0.975175 15 6 0 -2.050800 2.114888 0.870742 16 6 0 -3.892851 0.585740 2.269946 17 6 0 -2.402848 2.470247 2.165476 18 6 0 -3.329158 1.707303 2.863908 19 1 0 -3.990915 -0.633905 0.512031 20 1 0 -1.327996 2.718831 0.332433 21 1 0 -4.615330 -0.009721 2.814039 22 1 0 -1.958392 3.342412 2.628252 23 1 0 -3.611717 1.986978 3.871225 24 1 0 3.705883 0.639500 -2.415141 25 1 0 4.359395 0.386447 -0.811594 26 6 0 3.151615 -2.176646 -2.720632 27 6 0 4.317999 -1.415105 -2.091087 28 1 0 1.617133 -0.632879 4.620461 29 1 0 4.087002 -0.627202 1.132649 30 1 0 -0.181763 -0.458040 0.746773 31 1 0 3.424005 -3.199853 -2.983555 32 1 0 2.840225 -1.673502 -3.640693 33 1 0 4.701455 -1.991240 -1.244339 34 1 0 2.205852 -2.837674 -0.879735 35 1 0 1.040660 -2.382787 -2.129106 36 1 0 3.856057 -0.682893 3.572198 37 1 0 -0.406879 -0.533732 3.186936 38 1 0 5.142108 -1.271515 -2.791429 39 8 0 -1.759843 1.877161 -2.330547 40 1 0 -2.423501 2.568908 -2.392493 41 8 0 -3.380647 -0.328334 -2.090532 42 1 0 -3.159580 -0.957067 -2.781446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830650 0.000000 3 C 2.860020 1.392524 0.000000 4 C 2.760365 1.398625 2.399495 0.000000 5 C 4.140168 2.415730 1.388695 2.768103 0.000000 6 C 4.073546 2.422780 2.775930 1.387037 2.399660 7 C 4.625125 2.798579 2.408916 2.403332 1.388090 8 O 2.898468 3.651305 5.041311 3.319641 5.920080 9 Si 4.265089 4.788616 6.155992 4.146880 6.854895 10 H 2.077780 3.109411 4.461109 3.106331 5.472947 11 C 1.863760 2.935073 3.773847 3.704570 4.983599 12 C 1.850777 2.991423 3.277063 4.271268 4.650113 13 C 5.009913 4.860712 6.077200 3.815470 6.415046 14 C 5.947860 5.563841 6.712498 4.327305 6.855078 15 C 5.153790 4.817714 5.863821 3.842558 6.091799 16 C 6.854802 6.157523 7.124439 4.817098 7.003147 17 C 6.176615 5.490766 6.328894 4.385652 6.255711 18 C 6.957903 6.128100 6.950416 4.847090 6.720841 19 H 6.214321 5.965732 7.166131 4.776378 7.375345 20 H 4.775108 4.653790 5.670990 3.957025 6.049649 21 H 7.691906 6.918550 7.833997 5.541093 7.611183 22 H 6.586313 5.829771 6.500292 4.857210 6.342221 23 H 7.854876 6.871827 7.550523 5.587433 7.143719 24 H 2.395550 3.803010 4.220305 4.957619 5.567546 25 H 2.483725 3.004599 2.873283 4.343360 4.142398 26 C 2.686048 4.021703 4.570664 5.039086 5.881929 27 C 2.720901 3.794175 3.944542 5.075369 5.279470 28 H 5.707069 3.881074 3.389377 3.386100 2.145988 29 H 3.031972 2.152949 1.083449 3.388646 2.136918 30 H 2.849478 2.152308 3.383488 1.082516 3.850559 31 H 3.680813 4.815625 5.252015 5.784574 6.482264 32 H 2.991312 4.624260 5.326287 5.559238 6.676256 33 H 3.132558 3.685281 3.524683 4.991558 4.738800 34 H 2.461486 2.832240 3.432658 3.558153 4.484931 35 H 2.458185 3.548485 4.590989 3.972462 5.709166 36 H 5.000502 3.392606 2.141830 3.850857 1.082767 37 H 4.897355 3.398797 3.858696 2.139560 3.385149 38 H 3.678295 4.816055 4.864156 6.121790 6.174935 39 O 4.580778 5.409992 6.705910 5.043520 7.523615 40 H 5.496375 6.234112 7.500384 5.779429 8.242446 41 O 5.491489 6.063736 7.445618 5.353802 8.114869 42 H 5.479739 6.244642 7.629314 5.684361 8.399176 6 7 8 9 10 6 C 0.000000 7 C 1.387921 0.000000 8 O 4.545375 5.720749 0.000000 9 Si 5.129988 6.423179 1.616535 0.000000 10 H 4.440447 5.469402 0.982024 2.254326 0.000000 11 C 4.928822 5.469512 3.323965 4.934361 2.889155 12 C 5.398748 5.555926 4.613907 5.923534 3.712073 13 C 4.338316 5.669388 2.925008 1.855575 3.421035 14 C 4.548588 5.903629 3.773330 2.841924 4.442966 15 C 4.190342 5.360266 3.738910 2.835529 3.907663 16 C 4.640304 5.870841 5.016568 4.141222 5.582442 17 C 4.288714 5.322471 4.990932 4.137499 5.165747 18 C 4.519131 5.590406 5.524485 4.655572 5.887023 19 H 5.085870 6.457879 3.785607 2.960645 4.615674 20 H 4.491636 5.535392 3.722449 2.953423 3.646630 21 H 5.224319 6.397383 5.806424 4.987616 6.446273 22 H 4.654272 5.472319 5.764557 4.980994 5.792067 23 H 5.031697 5.933378 6.576072 5.738489 6.911731 24 H 6.147688 6.405801 4.746009 5.912443 3.797444 25 H 5.272539 5.192634 5.318641 6.525546 4.407303 26 C 6.250580 6.613927 4.500180 6.062834 3.928272 27 C 6.169492 6.258701 5.273519 6.762638 4.512355 28 H 2.147845 1.082525 6.667721 7.250641 6.477639 29 H 3.859242 3.383486 5.624313 6.841191 4.932126 30 H 2.137241 3.379998 2.413472 3.116759 2.431926 31 H 6.917166 7.225868 5.269933 6.856574 4.825480 32 H 6.861902 7.348088 4.395750 5.850846 3.811607 33 H 5.910192 5.809550 5.762928 7.285115 5.065611 34 H 4.577821 4.974965 3.937478 5.521143 3.623724 35 H 5.221666 5.979088 2.759355 4.353048 2.604819 36 H 3.382403 2.145593 6.971336 7.924640 6.483833 37 H 1.082820 2.149742 4.782866 5.084305 4.870228 38 H 7.206712 7.233060 6.159710 7.606208 5.369058 39 O 6.092909 7.262258 2.605180 1.639685 2.715802 40 H 6.719229 7.902091 3.497334 2.256737 3.663024 41 O 6.251670 7.598856 2.595863 1.634174 3.473331 42 H 6.681524 7.989931 2.666033 2.227681 3.532641 11 12 13 14 15 11 C 0.000000 12 C 2.708876 0.000000 13 C 5.923124 6.724422 0.000000 14 C 6.603148 7.742852 1.397174 0.000000 15 C 6.423014 6.682760 1.398126 2.399071 0.000000 16 C 7.621089 8.599483 2.423584 1.388137 2.772943 17 C 7.464961 7.656324 2.425392 2.775277 1.388004 18 C 8.011945 8.563287 2.800023 2.404246 2.402714 19 H 6.573492 8.052011 2.148358 1.083740 3.383575 20 H 6.239829 6.117977 2.152483 3.385929 1.084883 21 H 8.297887 9.465601 3.402467 2.145822 3.855798 22 H 8.037403 7.889064 3.404023 3.858037 2.145739 23 H 8.929220 9.406884 3.882933 3.386000 3.384630 24 H 3.335979 1.091527 6.870129 8.007010 6.790670 25 H 3.563951 1.089269 7.081782 8.097074 6.848968 26 C 1.530159 2.458585 7.222083 8.012708 7.640704 27 C 2.449712 1.531498 7.705493 8.591684 7.860972 28 H 6.510392 6.597458 6.297326 6.371890 5.921516 29 H 3.824685 2.800778 6.952345 7.673737 6.727575 30 H 3.693525 4.600970 2.877920 3.433125 3.182550 31 H 2.180763 3.433701 8.034031 8.712885 8.548424 32 H 2.162002 2.753416 7.213881 8.099973 7.656832 33 H 2.731777 2.160622 8.043562 8.817285 8.180881 34 H 1.091295 3.247306 6.262703 6.771479 6.761000 35 H 1.088707 3.605257 5.518173 6.118541 6.227784 36 H 5.773075 5.202663 7.465059 7.889049 7.072228 37 H 5.685541 6.359047 3.979278 3.908555 3.883609 38 H 3.427711 2.183106 8.636073 9.579907 8.753123 39 O 5.549538 5.902690 2.859366 4.096833 3.223262 40 H 6.509110 6.774081 3.082560 4.246304 3.315681 41 O 5.703786 7.163052 2.797105 3.120789 4.062877 42 H 5.415441 7.076302 3.648070 3.958972 4.899467 16 17 18 19 20 16 C 0.000000 17 C 2.404660 0.000000 18 C 1.388684 1.388503 0.000000 19 H 2.141826 3.858963 3.383860 0.000000 20 H 3.857786 2.139427 3.381745 4.285351 0.000000 21 H 1.082861 3.386141 2.145903 2.465510 4.940641 22 H 3.386702 1.082762 2.146651 4.941724 2.461104 23 H 2.146299 2.145808 1.082934 4.277500 4.274815 24 H 8.927132 7.851769 8.860042 8.332502 6.100223 25 H 8.811082 7.676789 8.623677 8.515913 6.252618 26 C 9.064280 8.736117 9.395348 7.990363 7.304370 27 C 9.509998 8.853478 9.632259 8.742113 7.405413 28 H 6.113091 5.640620 5.746975 6.951935 6.188290 29 H 8.151241 7.264920 7.965337 8.101725 6.415488 30 H 4.145083 3.939645 4.367730 3.820428 3.402652 31 H 9.770689 9.623657 10.192066 8.589775 8.283001 32 H 9.239813 8.852800 9.581282 8.061659 7.242402 33 H 9.636033 9.055542 9.749239 8.971315 7.811867 34 H 7.670361 7.660774 8.081337 6.722613 6.695684 35 H 7.245919 7.338468 7.794506 5.945665 6.139724 36 H 7.959326 7.148080 7.605394 8.422707 6.995871 37 H 3.774399 3.748488 3.696795 4.473306 4.424456 38 H 10.521284 9.772311 10.612188 9.733011 8.218493 39 O 5.232784 4.580331 5.428993 4.400384 2.826015 40 H 5.275442 4.559084 5.402993 4.599028 2.940719 41 O 4.484602 5.186690 5.356580 2.690564 4.401062 42 H 5.332401 6.065572 6.244809 3.412116 5.153947 21 22 23 24 25 21 H 0.000000 22 H 4.281429 0.000000 23 H 2.472184 2.472987 0.000000 24 H 9.849284 8.051431 9.740706 0.000000 25 H 9.687510 7.777190 9.382383 1.749993 0.000000 26 C 9.780265 9.229449 10.321387 2.886384 3.416520 27 C 10.287844 9.181460 10.488266 2.168202 2.210069 28 H 6.518826 5.705806 5.896260 7.448592 6.169785 29 H 8.884758 7.385218 8.579277 3.786370 2.209471 30 H 4.912341 4.597804 5.244511 5.129920 4.874811 31 H 10.412490 10.161879 11.108223 3.891424 4.295802 32 H 10.000852 9.353384 10.557253 2.757049 3.815111 33 H 10.353712 9.370078 10.540591 3.046758 2.440834 34 H 8.256501 8.236526 8.927094 4.086355 3.877801 35 H 7.877585 8.025252 8.760333 4.039734 4.518683 36 H 8.531844 7.134558 7.936326 6.133474 4.540316 37 H 4.257312 4.212340 4.134394 7.048017 6.289065 38 H 11.323471 10.053773 11.473369 2.419982 2.698375 39 O 6.179069 5.174559 6.473289 5.604741 6.478774 40 H 6.209784 5.101226 6.401927 6.425922 7.298633 41 O 5.067620 6.145251 6.399736 7.159677 7.877490 42 H 5.858850 7.013786 7.289023 7.058172 7.887986 26 27 28 29 30 26 C 0.000000 27 C 1.528635 0.000000 28 H 7.656991 7.276773 0.000000 29 H 4.257171 3.326654 4.273771 0.000000 30 H 5.107634 5.405301 4.274582 4.289507 0.000000 31 H 1.090998 2.186561 8.226494 4.899106 5.868087 32 H 1.093906 2.156819 8.415790 5.043213 5.464396 33 H 2.148446 1.093595 6.764176 2.808599 5.491908 34 H 2.172632 2.819971 5.954819 3.531940 3.742845 35 H 2.201938 3.417427 6.996510 4.795970 3.670102 36 H 6.505940 5.729077 2.472678 2.451089 4.933313 37 H 7.089528 7.138544 2.482227 4.942043 2.451693 38 H 2.187770 1.090988 8.232219 4.114217 6.443929 39 O 6.380278 6.916395 8.125318 7.242317 4.172937 40 H 7.328703 7.836519 8.704005 8.064018 4.903346 41 O 6.817899 7.774975 8.373052 8.139042 4.277849 42 H 6.428239 7.523336 8.815345 8.242688 4.643787 31 32 33 34 35 31 H 0.000000 32 H 1.761356 0.000000 33 H 2.473357 3.050844 0.000000 34 H 2.457871 3.062779 2.660342 0.000000 35 H 2.660453 2.454876 3.786495 1.767915 0.000000 36 H 7.035600 7.351124 5.062164 5.214017 6.581867 37 H 7.736849 7.645867 6.917775 5.354655 5.811598 38 H 2.589842 2.486264 1.762290 3.837842 4.300637 39 O 7.285243 5.956871 7.608729 6.329397 5.102015 40 H 8.235367 6.874799 8.536874 7.276708 6.048890 41 O 7.439516 6.550705 8.294678 6.242740 4.875472 42 H 6.958054 6.103216 8.076391 5.995086 4.483329 36 37 38 39 40 36 H 0.000000 37 H 4.282908 0.000000 38 H 6.518908 8.190020 0.000000 39 O 8.540176 6.171348 7.600230 0.000000 40 H 9.251194 6.695010 8.493906 0.960621 0.000000 41 O 9.195766 6.061118 8.603384 2.747512 3.066157 42 H 9.469062 6.586209 8.307648 3.193027 3.622927 41 42 41 O 0.000000 42 H 0.959968 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3474367 0.1819588 0.1335720 Leave Link 202 at Wed Feb 28 09:01:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1956.2189417907 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029634805 Hartrees. Nuclear repulsion after empirical dispersion term = 1956.2159783102 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3670 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.19% GePol: Cavity surface area = 411.954 Ang**2 GePol: Cavity volume = 514.281 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158026477 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1956.2001756624 Hartrees. Leave Link 301 at Wed Feb 28 09:01:16 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43448 LenP2D= 93290. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.36D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 09:01:19 2018, MaxMem= 3087007744 cpu: 33.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 09:01:19 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000127 -0.000014 0.000135 Rot= 1.000000 -0.000007 0.000008 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45933209515 Leave Link 401 at Wed Feb 28 09:01:27 2018, MaxMem= 3087007744 cpu: 94.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2579 946. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2617. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-12 for 1918 1911. E= -1479.02192269685 DIIS: error= 2.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02192269685 IErMin= 1 ErrMin= 2.13D-04 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 3.86D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.705 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=1.03D-03 OVMax= 1.23D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 E= -1479.02196234169 Delta-E= -0.000039644842 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02196234169 IErMin= 2 ErrMin= 3.36D-05 ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 3.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.102D+01 Coeff: -0.152D-01 0.102D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=3.07D-04 DE=-3.96D-05 OVMax= 4.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 1.07D+00 E= -1479.02196336483 Delta-E= -0.000001023142 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02196336483 IErMin= 2 ErrMin= 3.36D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-01 0.550D+00 0.516D+00 Coeff: -0.661D-01 0.550D+00 0.516D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.84D-04 DE=-1.02D-06 OVMax= 2.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 1.11D+00 6.26D-01 E= -1479.02196502125 Delta-E= -0.000001656414 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02196502125 IErMin= 4 ErrMin= 4.56D-06 ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.996D-02 0.378D-02 0.832D-01 0.923D+00 Coeff: -0.996D-02 0.378D-02 0.832D-01 0.923D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=2.89D-05 DE=-1.66D-06 OVMax= 5.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 1.00D+00 1.11D+00 7.08D-01 1.07D+00 E= -1479.02196505745 Delta-E= -0.000000036200 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02196505745 IErMin= 5 ErrMin= 2.01D-06 ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-09 BMatP= 3.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-03-0.351D-01-0.611D-02 0.310D+00 0.730D+00 Coeff: 0.745D-03-0.351D-01-0.611D-02 0.310D+00 0.730D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.11D-05 DE=-3.62D-08 OVMax= 2.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.11D+00 7.18D-01 1.14D+00 9.31D-01 E= -1479.02196506155 Delta-E= -0.000000004103 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02196506155 IErMin= 6 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-10 BMatP= 4.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.165D-01-0.129D-01 0.277D-01 0.346D+00 0.654D+00 Coeff: 0.149D-02-0.165D-01-0.129D-01 0.277D-01 0.346D+00 0.654D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=3.30D-06 DE=-4.10D-09 OVMax= 9.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.07D-08 CP: 1.00D+00 1.11D+00 7.19D-01 1.15D+00 9.79D-01 CP: 8.51D-01 E= -1479.02196506252 Delta-E= -0.000000000967 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02196506252 IErMin= 7 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 9.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.931D-03-0.274D-02-0.208D-01 0.276D-01 0.163D+00 Coeff-Com: 0.833D+00 Coeff: 0.265D-03-0.931D-03-0.274D-02-0.208D-01 0.276D-01 0.163D+00 Coeff: 0.833D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.49D-06 DE=-9.67D-10 OVMax= 2.40D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.11D+00 7.20D-01 1.15D+00 9.97D-01 CP: 9.08D-01 1.03D+00 E= -1479.02196506261 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02196506261 IErMin= 8 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 3.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-04 0.194D-02 0.354D-03-0.158D-01-0.343D-01-0.302D-02 Coeff-Com: 0.442D+00 0.609D+00 Coeff: -0.791D-04 0.194D-02 0.354D-03-0.158D-01-0.343D-01-0.302D-02 Coeff: 0.442D+00 0.609D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=6.12D-09 MaxDP=4.72D-07 DE=-9.87D-11 OVMax= 1.10D-06 Error on total polarization charges = 0.00911 SCF Done: E(RM062X) = -1479.02196506 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 KE= 1.473904306713D+03 PE=-7.392358690376D+03 EE= 2.483232242938D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 09:15:59 2018, MaxMem= 3087007744 cpu: 10391.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 09:15:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55179299D+02 Leave Link 801 at Wed Feb 28 09:15:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 09:15:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 09:15:59 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 09:15:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 09:16:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43448 LenP2D= 93290. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 09:16:22 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 09:16:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 09:20:32 2018, MaxMem= 3087007744 cpu: 3002.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.02094881D-01-7.43459480D-02 1.79316627D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002655728 0.001870719 -0.000138751 2 6 0.001045459 0.000225932 0.000003917 3 6 0.000839689 -0.000178050 0.000272566 4 6 0.000925700 -0.000288244 -0.000251494 5 6 0.000560448 -0.000291837 0.000255627 6 6 0.000620704 -0.000482265 -0.000277493 7 6 0.000442869 -0.000188808 0.000002094 8 8 -0.001746208 -0.000696585 -0.003066968 9 14 -0.004232583 0.000496175 -0.001339288 10 1 -0.001682993 -0.000789857 0.000014634 11 6 0.001217860 0.000279386 0.001220306 12 6 0.001817761 -0.000588636 0.000943976 13 6 -0.000741042 0.000324449 -0.000221399 14 6 -0.000516332 0.000272417 0.000046639 15 6 -0.000368587 0.000113946 -0.000140056 16 6 0.000003240 0.000030846 0.000254199 17 6 0.000117035 -0.000094523 0.000068716 18 6 0.000254192 -0.000094233 0.000248625 19 1 -0.000049887 0.000026850 0.000001636 20 1 -0.000019913 0.000008775 -0.000011103 21 1 0.000014569 -0.000002243 0.000023884 22 1 0.000029014 -0.000017221 0.000005593 23 1 0.000044574 -0.000017813 0.000022658 24 1 0.000222742 0.000000873 0.000095434 25 1 0.000130035 -0.000111690 0.000128731 26 6 0.000624478 -0.000157641 0.000666062 27 6 0.001114928 -0.000775001 0.000480762 28 1 0.000011963 -0.000006510 0.000007613 29 1 0.000072878 -0.000015405 0.000042511 30 1 0.000082922 -0.000021207 -0.000024426 31 1 0.000008986 -0.000012745 0.000024561 32 1 0.000034206 0.000012106 0.000064425 33 1 0.000082903 -0.000085637 0.000016565 34 1 0.000164099 0.000057300 0.000145479 35 1 0.000070400 -0.000052824 0.000135859 36 1 0.000032034 -0.000025565 0.000036374 37 1 0.000036750 -0.000048634 -0.000035616 38 1 0.000076475 -0.000064279 0.000020198 39 8 -0.001114868 0.000763595 -0.000361216 40 1 0.000784721 -0.000454367 0.000359968 41 8 -0.003526491 0.001218119 0.000566823 42 1 -0.000140458 -0.000139668 -0.000308624 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232583 RMS 0.000800652 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 09:20:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 300 Point Number: 37 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.014368 -0.390850 -1.067619 2 6 1.969034 -0.538084 0.756537 3 6 3.096469 -0.605319 1.571088 4 6 0.707922 -0.514655 1.360855 5 6 2.968606 -0.637874 2.953500 6 6 0.579706 -0.557271 2.741295 7 6 1.711832 -0.612368 3.542282 8 8 -0.838843 -0.439856 -1.575459 9 14 -2.130599 0.527041 -1.477151 10 1 0.049329 -0.025174 -1.635135 11 6 2.012251 -2.144131 -1.699761 12 6 3.760804 -0.077866 -1.594287 13 6 -2.615571 0.995816 0.251494 14 6 -3.536609 0.234194 0.975175 15 6 -2.050800 2.114888 0.870742 16 6 -3.892851 0.585740 2.269946 17 6 -2.402848 2.470247 2.165476 18 6 -3.329158 1.707303 2.863908 19 1 -3.990915 -0.633905 0.512031 20 1 -1.327996 2.718831 0.332433 21 1 -4.615330 -0.009721 2.814039 22 1 -1.958392 3.342412 2.628252 23 1 -3.611717 1.986978 3.871225 24 1 3.705883 0.639500 -2.415141 25 1 4.359395 0.386447 -0.811594 26 6 3.151615 -2.176646 -2.720632 27 6 4.317999 -1.415105 -2.091087 28 1 1.617133 -0.632879 4.620461 29 1 4.087002 -0.627202 1.132649 30 1 -0.181763 -0.458040 0.746773 31 1 3.424005 -3.199853 -2.983555 32 1 2.840225 -1.673502 -3.640693 33 1 4.701455 -1.991240 -1.244339 34 1 2.205852 -2.837674 -0.879735 35 1 1.040660 -2.382787 -2.129106 36 1 3.856057 -0.682893 3.572198 37 1 -0.406879 -0.533732 3.186936 38 1 5.142108 -1.271515 -2.791429 39 8 -1.759843 1.877161 -2.330547 40 1 -2.423501 2.568908 -2.392493 41 8 -3.380647 -0.328334 -2.090532 42 1 -3.159580 -0.957067 -2.781446 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11055 NET REACTION COORDINATE UP TO THIS POINT = 4.12101 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. Point Number 38 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 09:20:33 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.016521 -0.389358 -1.067749 2 6 0 1.971268 -0.537642 0.756509 3 6 0 3.098263 -0.605624 1.571640 4 6 0 0.709931 -0.515221 1.360310 5 6 0 2.969788 -0.638407 2.954016 6 6 0 0.581016 -0.558249 2.740671 7 6 0 1.712769 -0.612743 3.542256 8 8 0 -0.843498 -0.441518 -1.580354 9 14 0 -2.134460 0.527441 -1.478337 10 1 0 0.040740 -0.029116 -1.639201 11 6 0 2.014843 -2.143680 -1.697087 12 6 0 3.764701 -0.079189 -1.592249 13 6 0 -2.617198 0.996405 0.251028 14 6 0 -3.537796 0.234726 0.975284 15 6 0 -2.051658 2.115101 0.870375 16 6 0 -3.892895 0.585795 2.270495 17 6 0 -2.402664 2.470035 2.165551 18 6 0 -3.328635 1.707088 2.864414 19 1 0 -3.992696 -0.633085 0.512201 20 1 0 -1.328860 2.718997 0.331989 21 1 0 -4.614933 -0.009855 2.814947 22 1 0 -1.957488 3.341818 2.628355 23 1 0 -3.610268 1.986405 3.872082 24 1 0 3.713199 0.639693 -2.411939 25 1 0 4.363362 0.382332 -0.807797 26 6 0 3.152893 -2.177013 -2.719227 27 6 0 4.320353 -1.416790 -2.090126 28 1 0 1.617558 -0.633034 4.620415 29 1 0 4.089160 -0.627661 1.133969 30 1 0 -0.179431 -0.458713 0.745729 31 1 0 3.424165 -3.200356 -2.982804 32 1 0 2.841184 -1.673079 -3.638715 33 1 0 4.703986 -1.993921 -1.244046 34 1 0 2.211091 -2.835168 -0.875760 35 1 0 1.042998 -2.384778 -2.124327 36 1 0 3.856966 -0.683624 3.573165 37 1 0 -0.405790 -0.535320 3.185783 38 1 0 5.144324 -1.273671 -2.790796 39 8 0 -1.760802 1.877494 -2.330847 40 1 0 -2.419080 2.572679 -2.384959 41 8 0 -3.386148 -0.326859 -2.089835 42 1 0 -3.167149 -0.952987 -2.784920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830835 0.000000 3 C 2.860649 1.392543 0.000000 4 C 2.760161 1.398588 2.399367 0.000000 5 C 4.140693 2.415829 1.388721 2.768037 0.000000 6 C 4.073483 2.422834 2.775862 1.387036 2.399619 7 C 4.625399 2.798723 2.408936 2.403349 1.388086 8 O 2.906061 3.659656 5.049700 3.326572 5.927936 9 Si 4.270801 4.794366 6.161784 4.151580 6.859905 10 H 2.088071 3.118488 4.471052 3.111460 5.481624 11 C 1.863790 2.932813 3.771470 3.701668 4.981016 12 C 1.851334 2.990525 3.275891 4.270754 4.648993 13 C 5.013069 4.864446 6.080872 3.819071 6.418190 14 C 5.950958 5.567243 6.715586 4.330571 6.857578 15 C 5.155455 4.820160 5.866498 3.845127 6.094118 16 C 6.856822 6.159763 7.126301 4.819407 7.004448 17 C 6.177342 5.492067 6.330292 4.387301 6.256782 18 C 6.959001 6.129523 6.951613 4.848815 6.721570 19 H 6.218226 5.969729 7.169718 4.779946 7.378257 20 H 4.776265 4.655831 5.673557 3.959075 6.051905 21 H 7.693864 6.920533 7.835442 5.543063 7.611992 22 H 6.586016 5.830021 6.500735 4.857963 6.342420 23 H 7.855377 6.872493 7.550830 5.588493 7.143502 24 H 2.396771 3.802566 4.218751 4.958155 5.565939 25 H 2.484098 3.002585 2.870235 4.342101 4.139468 26 C 2.685969 4.020512 4.569878 5.037086 5.881030 27 C 2.721858 3.793999 3.944619 5.074789 5.279515 28 H 5.707343 3.881234 3.389435 3.386141 2.146029 29 H 3.033181 2.153147 1.083475 3.388666 2.136745 30 H 2.848810 2.152174 3.383340 1.082529 3.850507 31 H 3.681115 4.814916 5.251839 5.782703 6.481966 32 H 2.989628 4.622117 5.324786 5.556359 6.674668 33 H 3.134992 3.686559 3.526160 4.992164 4.740104 34 H 2.461037 2.828505 3.427492 3.554665 4.479795 35 H 2.458821 3.545816 4.587992 3.968484 5.705427 36 H 5.001192 3.392745 2.141920 3.850833 1.082809 37 H 4.897084 3.398792 3.858599 2.139531 3.385095 38 H 3.678866 4.815952 4.864515 6.121337 6.175357 39 O 4.582816 5.412301 6.708635 5.045220 7.525823 40 H 5.493929 6.230415 7.496489 5.775194 8.237452 41 O 5.498854 6.070257 7.451959 5.358810 8.120063 42 H 5.489698 6.254404 7.639088 5.692655 8.408112 6 7 8 9 10 6 C 0.000000 7 C 1.387939 0.000000 8 O 4.551277 5.727561 0.000000 9 Si 5.133474 6.427095 1.617365 0.000000 10 H 4.444678 5.475747 0.977454 2.251028 0.000000 11 C 4.925764 5.466785 3.328828 4.939580 2.893409 12 C 5.398105 5.555020 4.622437 5.931364 3.724593 13 C 4.340949 5.671874 2.927045 1.855712 3.418961 14 C 4.550825 5.905588 3.774630 2.841706 4.439715 15 C 4.192347 5.361995 3.741928 2.836189 3.908167 16 C 4.641744 5.871741 5.018291 4.141165 5.580084 17 C 4.289943 5.323122 4.993991 4.138058 5.166441 18 C 4.520225 5.590782 5.527059 4.655869 5.886395 19 H 5.088273 6.460184 3.785886 2.960085 4.611065 20 H 4.493296 5.536950 3.725786 2.954520 3.648769 21 H 5.225337 6.397833 5.807644 4.987356 6.443222 22 H 4.654797 5.472162 5.767827 4.981662 5.793802 23 H 5.032118 5.932881 6.578669 5.738778 6.911327 24 H 6.147766 6.404901 4.756473 5.922781 3.812005 25 H 5.270907 5.190258 5.327942 6.533940 4.421038 26 C 6.248634 6.612645 4.503345 6.067123 3.932609 27 C 6.168981 6.258571 5.279809 6.768968 4.521511 28 H 2.147894 1.082544 6.674055 7.253904 6.483353 29 H 3.859195 3.383387 5.633233 6.847762 4.943524 30 H 2.137283 3.380046 2.419079 3.121075 2.433294 31 H 6.915374 7.225028 5.271718 6.859899 4.828002 32 H 6.859138 7.346018 4.396644 5.853764 3.813549 33 H 5.910838 5.810656 5.770411 7.292222 5.075674 34 H 4.573847 4.970549 3.944177 5.527572 3.628663 35 H 5.217072 5.974853 2.762432 4.358275 2.605573 36 H 3.382397 2.145591 6.979380 7.929788 6.493129 37 H 1.082791 2.149735 4.787113 5.086430 4.871971 38 H 7.206437 7.233253 6.165360 7.612309 5.377886 39 O 6.094034 7.263630 2.604324 1.639828 2.712764 40 H 6.713818 7.896263 3.495029 2.255209 3.657349 41 O 6.255056 7.602706 2.595724 1.634160 3.469191 42 H 6.688551 7.997658 2.666821 2.228289 3.529414 11 12 13 14 15 11 C 0.000000 12 C 2.708342 0.000000 13 C 5.925461 6.729280 0.000000 14 C 6.605314 7.747078 1.397213 0.000000 15 C 6.423823 6.686513 1.398180 2.399046 0.000000 16 C 7.621884 8.602429 2.423686 1.388135 2.772953 17 C 7.464630 7.658720 2.425491 2.775224 1.388043 18 C 8.011771 8.565515 2.800179 2.404249 2.402777 19 H 6.576730 8.056843 2.148359 1.083733 3.383555 20 H 6.240442 6.121838 2.152601 3.385975 1.084890 21 H 8.298530 9.468181 3.402526 2.145787 3.855798 22 H 8.036140 7.890515 3.404095 3.857983 2.145739 23 H 8.928333 9.408282 3.883082 3.386011 3.384683 24 H 3.338052 1.091484 6.876959 8.013377 6.795880 25 H 3.561897 1.089386 7.087060 8.101201 6.853556 26 C 1.530045 2.458710 7.224054 8.014438 7.641651 27 C 2.449127 1.531603 7.709353 8.595042 7.863927 28 H 6.507743 6.596526 6.299188 6.373198 5.922684 29 H 3.823085 2.799707 6.956465 7.677196 6.730666 30 H 3.690705 4.600691 2.881806 3.436883 3.185167 31 H 2.180785 3.433845 8.035456 8.714078 8.549018 32 H 2.161995 2.753433 7.214581 8.100623 7.656507 33 H 2.731147 2.160949 8.048418 8.821523 8.184960 34 H 1.091443 3.243837 6.266017 6.774976 6.762039 35 H 1.088644 3.606454 5.520121 6.119890 6.228486 36 H 5.770679 5.201476 7.468192 7.891441 7.074586 37 H 5.682315 6.358509 3.981117 3.910081 3.885193 38 H 3.427355 2.183269 8.639859 9.583205 8.756147 39 O 5.552206 5.908073 2.859337 4.097181 3.223178 40 H 6.509753 6.774949 3.077713 4.243676 3.307805 41 O 5.711899 7.172417 2.796775 3.119829 4.062866 42 H 5.427170 7.087774 3.649597 3.960704 4.900884 16 17 18 19 20 16 C 0.000000 17 C 2.404613 0.000000 18 C 1.388678 1.388496 0.000000 19 H 2.141782 3.858902 3.383829 0.000000 20 H 3.857802 2.139389 3.381751 4.285435 0.000000 21 H 1.082850 3.386105 2.145904 2.465408 4.940647 22 H 3.386669 1.082762 2.146651 4.941663 2.460971 23 H 2.146315 2.145800 1.082927 4.277474 4.274784 24 H 8.932008 7.855402 8.863784 8.339747 6.105326 25 H 8.813800 7.679740 8.625945 8.520397 6.257835 26 C 9.064964 8.736150 9.395398 7.992827 7.305268 27 C 9.512246 8.855346 9.633956 8.746032 7.408440 28 H 6.113327 5.640708 5.746698 6.953587 6.189353 29 H 8.153366 7.266612 7.966755 8.105740 6.418585 30 H 4.147979 3.941601 4.370012 3.824386 3.404439 31 H 9.770951 9.623452 10.191825 8.591611 8.283589 32 H 9.239541 8.851714 9.580339 8.063102 7.241967 33 H 9.639155 9.058517 9.751919 8.975999 7.816055 34 H 7.672064 7.660384 8.081433 6.727746 6.696167 35 H 7.245813 7.337904 7.793720 5.947934 6.140660 36 H 7.960447 7.149119 7.605964 8.425511 6.998274 37 H 3.775520 3.749738 3.697931 4.474761 4.425695 38 H 10.523575 9.774341 10.614018 9.736800 8.221636 39 O 5.233226 4.580467 5.429353 4.400827 2.825844 40 H 5.271916 4.551697 5.397449 4.598557 2.931176 41 O 4.483550 5.186344 5.355823 2.689288 4.401693 42 H 5.334021 6.067016 6.246363 3.413923 5.155375 21 22 23 24 25 21 H 0.000000 22 H 4.281418 0.000000 23 H 2.472234 2.472991 0.000000 24 H 9.853935 8.053740 9.743497 0.000000 25 H 9.689575 7.779386 9.383661 1.749920 0.000000 26 C 9.780735 9.228766 10.320841 2.888288 3.415998 27 C 10.289730 9.182576 10.489253 2.168254 2.209764 28 H 6.518590 5.705148 5.895051 7.447520 6.167324 29 H 8.886428 7.385926 8.579732 3.784309 2.205839 30 H 4.914958 4.598891 5.246268 5.131270 4.874194 31 H 10.412508 10.161070 11.107440 3.892995 4.295160 32 H 10.000488 9.351610 10.555811 2.759404 3.815211 33 H 10.356361 9.372345 10.542514 3.046565 2.439860 34 H 8.258227 8.234745 8.926242 4.085442 3.871588 35 H 7.877110 8.024014 8.758827 4.044765 4.518292 36 H 8.532405 7.134754 7.935867 6.131339 4.537128 37 H 4.257995 4.213157 4.135067 7.048491 6.287732 38 H 11.325400 10.055132 11.474534 2.419218 2.698988 39 O 6.179591 5.174612 6.473694 5.612791 6.485413 40 H 6.207276 5.092932 6.396344 6.429775 7.299765 41 O 5.066290 6.145045 6.398897 7.172078 7.886791 42 H 5.860383 7.015139 7.290546 7.072124 7.899411 26 27 28 29 30 26 C 0.000000 27 C 1.528617 0.000000 28 H 7.655812 7.276725 0.000000 29 H 4.257253 3.327306 4.273658 0.000000 30 H 5.105180 5.404447 4.274664 4.289539 0.000000 31 H 1.091005 2.186581 8.225808 4.899878 5.865533 32 H 1.093879 2.156792 8.413809 5.042703 5.460966 33 H 2.148388 1.093666 6.765350 2.810629 5.492161 34 H 2.172218 2.816996 5.950597 3.526931 3.740502 35 H 2.201983 3.417489 6.992157 4.794065 3.666235 36 H 6.505392 5.729322 2.472698 2.450862 4.933303 37 H 7.087208 7.137831 2.482268 4.941968 2.451728 38 H 2.187909 1.091032 8.232530 4.115153 6.443100 39 O 6.382341 6.920311 8.126261 7.245882 4.174196 40 H 7.329270 7.837266 8.697488 8.061154 4.899650 41 O 6.824827 7.783194 8.376054 8.146387 4.282621 42 H 6.437817 7.533959 8.822402 8.253336 4.651478 31 32 33 34 35 31 H 0.000000 32 H 1.761437 0.000000 33 H 2.473198 3.050805 0.000000 34 H 2.458567 3.062906 2.656663 0.000000 35 H 2.659344 2.456290 3.785565 1.768110 0.000000 36 H 7.035766 7.349970 5.063581 5.208741 6.578279 37 H 7.734497 7.642716 6.918144 5.351027 5.806612 38 H 2.589967 2.486553 1.762127 3.835296 4.301118 39 O 7.286529 5.957799 7.613310 6.332646 5.105968 40 H 8.235828 6.875227 8.537774 7.277429 6.052296 41 O 7.445451 6.556752 8.303296 6.252574 4.884010 42 H 6.966725 6.111266 8.087806 6.009407 4.495748 36 37 38 39 40 36 H 0.000000 37 H 4.282890 0.000000 38 H 6.519621 8.189532 0.000000 39 O 8.542599 6.171785 7.604089 0.000000 40 H 9.246161 6.689257 8.494951 0.958926 0.000000 41 O 9.201063 6.062849 8.611431 2.749365 3.070771 42 H 9.478185 6.591574 8.317659 3.193057 3.626278 41 42 41 O 0.000000 42 H 0.960801 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3472954 0.1817795 0.1334589 Leave Link 202 at Wed Feb 28 09:20:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1955.7045549189 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029621217 Hartrees. Nuclear repulsion after empirical dispersion term = 1955.7015927972 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3665 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.53D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.00% GePol: Cavity surface area = 412.136 Ang**2 GePol: Cavity volume = 514.481 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158033059 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1955.6857894913 Hartrees. Leave Link 301 at Wed Feb 28 09:20:34 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43444 LenP2D= 93273. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.36D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 09:20:36 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 09:20:37 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000099 -0.000052 0.000116 Rot= 1.000000 -0.000004 0.000008 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45951880471 Leave Link 401 at Wed Feb 28 09:20:45 2018, MaxMem= 3087007744 cpu: 94.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3583. Iteration 1 A*A^-1 deviation from orthogonality is 8.52D-15 for 1940 1361. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2183. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-12 for 1960 1908. E= -1479.02216432707 DIIS: error= 1.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02216432707 IErMin= 1 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 3.86D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.705 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=9.38D-04 OVMax= 1.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 E= -1479.02220500617 Delta-E= -0.000040679105 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02220500617 IErMin= 2 ErrMin= 3.65D-05 ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 3.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-02 0.992D+00 Coeff: 0.751D-02 0.992D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=3.21D-04 DE=-4.07D-05 OVMax= 6.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 1.00D+00 1.07D+00 E= -1479.02220616551 Delta-E= -0.000001159341 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02220616551 IErMin= 2 ErrMin= 3.65D-05 ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-01 0.538D+00 0.528D+00 Coeff: -0.667D-01 0.538D+00 0.528D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=1.92D-04 DE=-1.16D-06 OVMax= 2.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.10D+00 6.19D-01 E= -1479.02220810334 Delta-E= -0.000001937824 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02220810334 IErMin= 4 ErrMin= 4.59D-06 ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.186D-01 0.100D+00 0.895D+00 Coeff: -0.141D-01 0.186D-01 0.100D+00 0.895D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=4.00D-05 DE=-1.94D-06 OVMax= 6.72D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.82D-07 CP: 1.00D+00 1.11D+00 6.98D-01 1.06D+00 E= -1479.02220814623 Delta-E= -0.000000042895 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02220814623 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 4.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.298D-01-0.672D-02 0.241D+00 0.796D+00 Coeff: 0.252D-03-0.298D-01-0.672D-02 0.241D+00 0.796D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.06D-05 DE=-4.29D-08 OVMax= 1.60D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.11D+00 7.02D-01 1.11D+00 9.25D-01 E= -1479.02220814999 Delta-E= -0.000000003758 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02220814999 IErMin= 6 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.153D-01-0.122D-01 0.244D-01 0.378D+00 0.623D+00 Coeff: 0.138D-02-0.153D-01-0.122D-01 0.244D-01 0.378D+00 0.623D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.63D-08 MaxDP=7.79D-06 DE=-3.76D-09 OVMax= 6.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 1.00D+00 1.11D+00 7.06D-01 1.13D+00 9.76D-01 CP: 8.51D-01 E= -1479.02220815084 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02220815084 IErMin= 7 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.100D-02-0.240D-02-0.170D-01 0.259D-01 0.159D+00 Coeff-Com: 0.835D+00 Coeff: 0.271D-03-0.100D-02-0.240D-02-0.170D-01 0.259D-01 0.159D+00 Coeff: 0.835D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.09D-06 DE=-8.51D-10 OVMax= 2.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.11D+00 7.07D-01 1.13D+00 9.93D-01 CP: 9.14D-01 1.00D+00 E= -1479.02220815087 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 9.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02220815087 IErMin= 8 ErrMin= 9.76D-08 ErrMax= 9.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-12 BMatP= 3.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-04 0.134D-02 0.327D-03-0.105D-01-0.314D-01 0.595D-03 Coeff-Com: 0.355D+00 0.684D+00 Coeff: -0.426D-04 0.134D-02 0.327D-03-0.105D-01-0.314D-01 0.595D-03 Coeff: 0.355D+00 0.684D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.16D-09 MaxDP=3.77D-07 DE=-3.09D-11 OVMax= 8.62D-07 Error on total polarization charges = 0.00911 SCF Done: E(RM062X) = -1479.02220815 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0035 KE= 1.473907431355D+03 PE=-7.391320038078D+03 EE= 2.482704609080D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 09:35:19 2018, MaxMem= 3087007744 cpu: 10420.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 09:35:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55376730D+02 Leave Link 801 at Wed Feb 28 09:35:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 09:35:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 09:35:19 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 09:35:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 09:35:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43444 LenP2D= 93273. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 09:35:42 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 09:35:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 09:39:52 2018, MaxMem= 3087007744 cpu: 2998.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.87755484D-01-6.78331198D-02 1.83659589D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002658463 0.001810911 -0.000098773 2 6 0.001033428 0.000227940 0.000025183 3 6 0.000867879 -0.000140685 0.000282346 4 6 0.000946837 -0.000240714 -0.000242766 5 6 0.000552504 -0.000285641 0.000266625 6 6 0.000613803 -0.000468782 -0.000277780 7 6 0.000429759 -0.000232113 -0.000001152 8 8 -0.004726021 -0.001874547 -0.002719878 9 14 -0.003881696 0.000369237 -0.001322985 10 1 0.001238921 0.000583940 -0.000233483 11 6 0.001259531 0.000186883 0.001268465 12 6 0.001852897 -0.000574582 0.001007028 13 6 -0.000694213 0.000272702 -0.000216402 14 6 -0.000528046 0.000263814 0.000035143 15 6 -0.000354308 0.000094681 -0.000163214 16 6 -0.000000170 0.000036401 0.000233755 17 6 0.000123757 -0.000100643 0.000036891 18 6 0.000283134 -0.000104584 0.000236444 19 1 -0.000047030 0.000021160 0.000006140 20 1 -0.000022532 0.000001752 -0.000011226 21 1 0.000008416 -0.000002541 0.000022868 22 1 0.000022590 -0.000015791 -0.000000193 23 1 0.000041092 -0.000017135 0.000024359 24 1 0.000159502 0.000006905 0.000082267 25 1 0.000066538 -0.000110933 0.000065351 26 6 0.000650038 -0.000156396 0.000678670 27 6 0.001127192 -0.000796157 0.000503056 28 1 0.000010390 -0.000015219 -0.000008134 29 1 0.000036781 -0.000006658 0.000027893 30 1 0.000038849 -0.000009708 -0.000033151 31 1 0.000003946 -0.000013424 0.000021351 32 1 0.000020540 0.000010482 0.000036950 33 1 0.000043201 -0.000047216 0.000003682 34 1 0.000106175 0.000075589 0.000057626 35 1 0.000032120 -0.000057270 0.000105971 36 1 0.000013492 -0.000021276 0.000013578 37 1 0.000017408 -0.000039504 -0.000022237 38 1 0.000039109 -0.000048383 0.000022314 39 8 -0.000088960 -0.000655269 -0.000169277 40 1 -0.000408653 0.000884012 0.000193403 41 8 -0.003222325 0.000785630 -0.000042401 42 1 -0.000324338 0.000403129 0.000305695 ------------------------------------------------------------------- Cartesian Forces: Max 0.004726021 RMS 0.000855388 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 09:39:52 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 300 Point Number: 38 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.016521 -0.389358 -1.067749 2 6 1.971268 -0.537642 0.756509 3 6 3.098263 -0.605624 1.571640 4 6 0.709931 -0.515221 1.360310 5 6 2.969788 -0.638407 2.954016 6 6 0.581016 -0.558249 2.740671 7 6 1.712769 -0.612743 3.542256 8 8 -0.843498 -0.441518 -1.580354 9 14 -2.134460 0.527441 -1.478337 10 1 0.040740 -0.029116 -1.639201 11 6 2.014843 -2.143680 -1.697087 12 6 3.764701 -0.079189 -1.592249 13 6 -2.617198 0.996405 0.251028 14 6 -3.537796 0.234726 0.975284 15 6 -2.051658 2.115101 0.870375 16 6 -3.892895 0.585795 2.270495 17 6 -2.402664 2.470035 2.165551 18 6 -3.328635 1.707088 2.864414 19 1 -3.992696 -0.633085 0.512201 20 1 -1.328860 2.718997 0.331989 21 1 -4.614933 -0.009855 2.814947 22 1 -1.957488 3.341818 2.628355 23 1 -3.610268 1.986405 3.872082 24 1 3.713199 0.639693 -2.411939 25 1 4.363362 0.382332 -0.807797 26 6 3.152893 -2.177013 -2.719227 27 6 4.320353 -1.416790 -2.090126 28 1 1.617558 -0.633034 4.620415 29 1 4.089160 -0.627661 1.133969 30 1 -0.179431 -0.458713 0.745729 31 1 3.424165 -3.200356 -2.982804 32 1 2.841184 -1.673079 -3.638715 33 1 4.703986 -1.993921 -1.244046 34 1 2.211091 -2.835168 -0.875760 35 1 1.042998 -2.384778 -2.124327 36 1 3.856966 -0.683624 3.573165 37 1 -0.405790 -0.535320 3.185783 38 1 5.144324 -1.273671 -2.790796 39 8 -1.760802 1.877494 -2.330847 40 1 -2.419080 2.572679 -2.384959 41 8 -3.386148 -0.326859 -2.089835 42 1 -3.167149 -0.952987 -2.784920 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11062 NET REACTION COORDINATE UP TO THIS POINT = 4.23163 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. Point Number 39 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 09:39:52 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.018718 -0.387888 -1.067774 2 6 0 1.973472 -0.537050 0.756575 3 6 0 3.100104 -0.605856 1.572214 4 6 0 0.711899 -0.515654 1.359765 5 6 0 2.970999 -0.639048 2.954539 6 6 0 0.582333 -0.559252 2.740071 7 6 0 1.713715 -0.613333 3.542211 8 8 0 -0.849177 -0.443903 -1.584794 9 14 0 -2.138051 0.527770 -1.479589 10 1 0 0.038096 -0.031379 -1.642252 11 6 0 2.017358 -2.143186 -1.694619 12 6 0 3.768441 -0.080284 -1.590322 13 6 0 -2.618679 0.997014 0.250538 14 6 0 -3.538913 0.235316 0.975331 15 6 0 -2.052409 2.115294 0.870015 16 6 0 -3.892885 0.585881 2.270977 17 6 0 -2.402378 2.469817 2.165623 18 6 0 -3.327992 1.706850 2.864921 19 1 0 -3.994290 -0.632297 0.512349 20 1 0 -1.329580 2.719107 0.331569 21 1 0 -4.614620 -0.009891 2.815706 22 1 0 -1.956690 3.341354 2.628380 23 1 0 -3.608871 1.985867 3.872885 24 1 0 3.718704 0.639445 -2.409326 25 1 0 4.366588 0.379723 -0.804838 26 6 0 3.154355 -2.177309 -2.717754 27 6 0 4.322734 -1.418334 -2.088989 28 1 0 1.617954 -0.633604 4.620300 29 1 0 4.091098 -0.627793 1.134900 30 1 0 -0.177389 -0.459008 0.744845 31 1 0 3.424496 -3.200808 -2.981911 32 1 0 2.842261 -1.672842 -3.636882 33 1 0 4.706157 -1.996014 -1.243310 34 1 0 2.214727 -2.833405 -0.872720 35 1 0 1.045261 -2.385820 -2.120645 36 1 0 3.857898 -0.684389 3.574006 37 1 0 -0.404711 -0.536654 3.184759 38 1 0 5.146327 -1.275347 -2.790050 39 8 0 -1.761900 1.877254 -2.331431 40 1 0 -2.413754 2.582356 -2.375331 41 8 0 -3.391621 -0.324873 -2.089589 42 1 0 -3.174556 -0.950895 -2.783923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830995 0.000000 3 C 2.861196 1.392588 0.000000 4 C 2.759900 1.398522 2.399332 0.000000 5 C 4.141125 2.415887 1.388737 2.768043 0.000000 6 C 4.073359 2.422812 2.775830 1.387059 2.399601 7 C 4.625561 2.798761 2.408945 2.403382 1.388086 8 O 2.914664 3.668519 5.058631 3.333547 5.936107 9 Si 4.276301 4.799885 6.167405 4.156066 6.864790 10 H 2.092842 3.123421 4.476462 3.114585 5.486499 11 C 1.863869 2.930861 3.769339 3.698966 4.978607 12 C 1.851812 2.989728 3.274834 4.270247 4.647999 13 C 5.016109 4.867985 6.084447 3.822473 6.421279 14 C 5.953983 5.570529 6.718659 4.333722 6.860082 15 C 5.157036 4.822398 5.869082 3.847485 6.096414 16 C 6.858756 6.161862 7.128141 4.821589 7.005755 17 C 6.177978 5.493153 6.331603 4.388754 6.257843 18 C 6.959980 6.130721 6.952706 4.850334 6.722243 19 H 6.221960 5.973517 7.173175 4.783297 7.381028 20 H 4.777308 4.657612 5.675974 3.960871 6.054103 21 H 7.695808 6.922490 7.836989 5.545030 7.612931 22 H 6.585792 5.830253 6.501316 4.858730 6.342878 23 H 7.855862 6.873067 7.551189 5.589492 7.143404 24 H 2.396900 3.801697 4.217357 4.957941 5.564589 25 H 2.484120 3.000914 2.868052 4.340963 4.137448 26 C 2.685915 4.019440 4.569052 5.035162 5.880032 27 C 2.722718 3.793801 3.944535 5.074138 5.279361 28 H 5.707466 3.881248 3.389449 3.386138 2.146047 29 H 3.033824 2.153068 1.083418 3.388529 2.136781 30 H 2.848426 2.152309 3.383499 1.082668 3.850650 31 H 3.681393 4.814286 5.251577 5.780864 6.481490 32 H 2.988252 4.620312 5.323498 5.553739 6.673241 33 H 3.136752 3.687232 3.526915 4.992151 4.740682 34 H 2.461102 2.825960 3.423970 3.551684 4.476054 35 H 2.459246 3.543715 4.585614 3.965086 5.702383 36 H 5.001661 3.392740 2.141866 3.850798 1.082768 37 H 4.896854 3.398799 3.858603 2.139594 3.385100 38 H 3.679098 4.815666 4.864627 6.120642 6.175535 39 O 4.584841 5.414577 6.711435 5.046842 7.528186 40 H 5.493529 6.227944 7.493360 5.772202 8.232893 41 O 5.506346 6.076997 7.458568 5.364076 8.125568 42 H 5.498385 6.261676 7.646328 5.697729 8.413978 6 7 8 9 10 6 C 0.000000 7 C 1.387939 0.000000 8 O 4.557081 5.734396 0.000000 9 Si 5.136890 6.430917 1.617533 0.000000 10 H 4.447427 5.479510 0.980168 2.252715 0.000000 11 C 4.922867 5.464159 3.334163 4.944458 2.894814 12 C 5.397499 5.554182 4.631916 5.938741 3.731027 13 C 4.343526 5.674325 2.928451 1.855945 3.420337 14 C 4.553055 5.907552 3.774951 2.841579 4.440480 15 C 4.194303 5.363741 3.744775 2.836936 3.910231 16 C 4.643162 5.872658 5.019122 4.141203 5.580949 17 C 4.291124 5.323816 4.996781 4.138718 5.168347 18 C 4.521222 5.591134 5.529035 4.656281 5.887835 19 H 5.090537 6.462332 3.784870 2.959594 4.611242 20 H 4.494879 5.538503 3.729325 2.955651 3.651258 21 H 5.226456 6.398419 5.807867 4.987186 6.443727 22 H 4.655517 5.472340 5.771099 4.982425 5.795930 23 H 5.032602 5.932545 6.580725 5.739192 6.912770 24 H 6.147356 6.403923 4.766449 5.931144 3.819069 25 H 5.269596 5.188519 5.337686 6.541219 4.427879 26 C 6.246700 6.611250 4.507390 6.071250 3.933547 27 C 6.168342 6.258229 5.287002 6.774986 4.525632 28 H 2.147859 1.082523 6.680262 7.257066 6.486770 29 H 3.859107 3.383387 5.642417 6.853699 4.949254 30 H 2.137324 3.380140 2.424612 3.125065 2.434653 31 H 6.913522 7.223986 5.274157 6.863031 4.827801 32 H 6.856595 7.344083 4.398644 5.856630 3.812649 33 H 5.910799 5.811001 5.778183 7.298528 5.080329 34 H 4.570421 4.967027 3.950225 5.532854 3.630600 35 H 5.213177 5.971305 2.765334 4.362733 2.605116 36 H 3.382371 2.145597 6.987675 7.934706 6.498204 37 H 1.082827 2.149740 4.791115 5.088576 4.873543 38 H 7.205906 7.233161 6.171710 7.617789 5.381349 39 O 6.095254 7.265162 2.603516 1.639582 2.712532 40 H 6.709216 7.890864 3.497298 2.258249 3.657948 41 O 6.258823 7.606893 2.594804 1.634177 3.471197 42 H 6.691944 8.001819 2.665022 2.227572 3.531296 11 12 13 14 15 11 C 0.000000 12 C 2.707902 0.000000 13 C 5.927675 6.733843 0.000000 14 C 6.607423 7.751103 1.397261 0.000000 15 C 6.424562 6.690001 1.398200 2.398980 0.000000 16 C 7.622646 8.605192 2.423800 1.388125 2.772932 17 C 7.464270 7.660884 2.425590 2.775158 1.388080 18 C 8.011551 8.567520 2.800355 2.404257 2.402829 19 H 6.579772 8.061386 2.148373 1.083731 3.383502 20 H 6.240939 6.125364 2.152660 3.385971 1.084894 21 H 8.299223 9.470678 3.402605 2.145752 3.855781 22 H 8.035020 7.891906 3.404158 3.857911 2.145748 23 H 8.927520 9.409587 3.883260 3.386021 3.384753 24 H 3.338925 1.091445 6.882235 8.018243 6.799849 25 H 3.560289 1.089207 7.091461 8.104739 6.857176 26 C 1.529945 2.458805 7.225996 8.016201 7.642573 27 C 2.448611 1.531759 7.713009 8.598262 7.866682 28 H 6.505118 6.595649 6.301015 6.374487 5.923904 29 H 3.821386 2.798340 6.960115 7.680331 6.733303 30 H 3.688408 4.600654 2.885175 3.440211 3.187224 31 H 2.180762 3.434019 8.036815 8.715260 8.549547 32 H 2.161961 2.753627 7.215403 8.101417 7.656363 33 H 2.730381 2.160960 8.052517 8.825099 8.188236 34 H 1.091272 3.241706 6.268623 6.777663 6.762781 35 H 1.088734 3.607277 5.521823 6.121280 6.228935 36 H 5.768369 5.200310 7.471185 7.893781 7.076830 37 H 5.679410 6.358056 3.982894 3.911614 3.886615 38 H 3.426888 2.183138 8.643155 9.586114 8.758671 39 O 5.554480 5.913195 2.859275 4.097366 3.223401 40 H 6.513744 6.776830 3.074165 4.242820 3.298635 41 O 5.720080 7.181614 2.796608 3.119173 4.062900 42 H 5.437289 7.098441 3.648466 3.958768 4.900203 16 17 18 19 20 16 C 0.000000 17 C 2.404564 0.000000 18 C 1.388685 1.388487 0.000000 19 H 2.141731 3.858835 3.383808 0.000000 20 H 3.857783 2.139344 3.381743 4.285471 0.000000 21 H 1.082855 3.386085 2.145934 2.465289 4.940632 22 H 3.386624 1.082755 2.146631 4.941589 2.460853 23 H 2.146330 2.145827 1.082929 4.277444 4.274778 24 H 8.935569 7.857994 8.866395 8.345286 6.109229 25 H 8.816010 7.681863 8.627569 8.524286 6.261826 26 C 9.065663 8.736157 9.395413 7.995234 7.306089 27 C 9.514336 8.857007 9.635435 8.749726 7.411220 28 H 6.113575 5.640897 5.746430 6.955037 6.190464 29 H 8.155223 7.267930 7.967837 8.109321 6.421124 30 H 4.150395 3.942994 4.371723 3.827900 3.405695 31 H 9.771177 9.623178 10.191499 8.593340 8.284068 32 H 9.239417 8.850815 9.579550 8.064570 7.241691 33 H 9.641573 9.060670 9.753785 8.979969 7.819382 34 H 7.673153 7.659853 8.081189 6.731656 6.696478 35 H 7.245870 7.337269 7.793020 5.950175 6.141132 36 H 7.961539 7.150078 7.606434 8.428126 7.000508 37 H 3.776564 3.750757 3.698808 4.476159 4.426743 38 H 10.525470 9.775883 10.615379 9.740135 8.224205 39 O 5.233632 4.580921 5.429894 4.400965 2.826161 40 H 5.268959 4.542363 5.390972 4.601172 2.919151 41 O 4.482775 5.186108 5.355288 2.688457 4.402252 42 H 5.331950 6.065932 6.244725 3.411580 5.155496 21 22 23 24 25 21 H 0.000000 22 H 4.281416 0.000000 23 H 2.472288 2.473023 0.000000 24 H 9.857326 8.055364 9.745377 0.000000 25 H 9.691348 7.780879 9.384494 1.749740 0.000000 26 C 9.781301 9.228195 10.320358 2.889243 3.415724 27 C 10.291552 9.183647 10.490133 2.168392 2.209972 28 H 6.518477 5.704920 5.894061 7.446438 6.165545 29 H 8.887994 7.386498 8.580052 3.782342 2.203081 30 H 4.917233 4.599605 5.247581 5.131758 4.873676 31 H 10.412573 10.160335 11.106667 3.893836 4.295042 32 H 10.000318 9.350166 10.554613 2.760747 3.815374 33 H 10.358435 9.373954 10.543743 3.046359 2.439609 34 H 8.259340 8.233230 8.925270 4.084580 3.867726 35 H 7.876982 8.022809 8.757567 4.047575 4.517830 36 H 8.533084 7.135142 7.935504 6.129614 4.534905 37 H 4.258756 4.213923 4.135609 7.048372 6.286647 38 H 11.327045 10.056151 11.475352 2.418571 2.699689 39 O 6.179995 5.175061 6.474305 5.619187 6.490874 40 H 6.205676 5.081546 6.389390 6.432970 7.300074 41 O 5.065259 6.144874 6.398265 7.182539 7.895368 42 H 5.857910 7.014244 7.288778 7.084246 7.909246 26 27 28 29 30 26 C 0.000000 27 C 1.528561 0.000000 28 H 7.654449 7.276414 0.000000 29 H 4.256928 3.327473 4.273697 0.000000 30 H 5.103202 5.403891 4.274680 4.289594 0.000000 31 H 1.091010 2.186631 8.224825 4.900296 5.863425 32 H 1.093932 2.156977 8.411896 5.041987 5.458133 33 H 2.148242 1.093572 6.765729 2.811799 5.492192 34 H 2.171984 2.815214 5.947145 3.523639 3.738516 35 H 2.201884 3.417435 6.988460 4.792323 3.663129 36 H 6.504616 5.729246 2.472784 2.450882 4.933406 37 H 7.085080 7.137123 2.482207 4.941916 2.451710 38 H 2.187856 1.090980 8.232529 4.115588 6.442348 39 O 6.384222 6.924049 8.127384 7.249020 4.175197 40 H 7.333178 7.840139 8.691140 8.058529 4.897624 41 O 6.831977 7.791465 8.379365 8.153537 4.287574 42 H 6.446983 7.543924 8.825607 8.261435 4.655874 31 32 33 34 35 31 H 0.000000 32 H 1.761438 0.000000 33 H 2.473240 3.050859 0.000000 34 H 2.459108 3.062890 2.654390 0.000000 35 H 2.658334 2.456933 3.784683 1.767852 0.000000 36 H 7.035641 7.348841 5.064231 5.204964 6.575321 37 H 7.732293 7.639931 6.917984 5.347865 5.802512 38 H 2.590157 2.486735 1.762247 3.833794 4.301162 39 O 7.287560 5.958664 7.617216 6.334959 5.108657 40 H 8.240029 6.879238 8.540262 7.280875 6.059077 41 O 7.451623 6.562958 8.311613 6.261361 4.892279 42 H 6.974868 6.119708 8.097617 6.020043 4.506196 36 37 38 39 40 36 H 0.000000 37 H 4.282894 0.000000 38 H 6.520006 8.188897 0.000000 39 O 8.545076 6.172298 7.607419 0.000000 40 H 9.241204 6.684241 8.497570 0.961254 0.000000 41 O 9.206578 6.065082 8.619200 2.750243 3.080560 42 H 9.484181 6.593087 8.327209 3.193552 3.637256 41 42 41 O 0.000000 42 H 0.959751 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3471511 0.1816064 0.1333492 Leave Link 202 at Wed Feb 28 09:39:53 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1955.1831354133 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029611296 Hartrees. Nuclear repulsion after empirical dispersion term = 1955.1801742837 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3667 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.14% GePol: Cavity surface area = 412.306 Ang**2 GePol: Cavity volume = 514.671 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158040298 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1955.1643702539 Hartrees. Leave Link 301 at Wed Feb 28 09:39:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43438 LenP2D= 93256. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.37D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 09:39:56 2018, MaxMem= 3087007744 cpu: 32.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 09:39:56 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000110 -0.000005 0.000138 Rot= 1.000000 -0.000008 0.000006 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45966141498 Leave Link 401 at Wed Feb 28 09:40:05 2018, MaxMem= 3087007744 cpu: 96.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 2055. Iteration 1 A*A^-1 deviation from orthogonality is 1.00D-14 for 3584 2807. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-12 for 1958 1906. E= -1479.02239652180 DIIS: error= 2.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02239652180 IErMin= 1 ErrMin= 2.18D-04 ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-05 BMatP= 4.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.705 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=1.36D-03 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 E= -1479.02243931861 Delta-E= -0.000042796815 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02243931861 IErMin= 2 ErrMin= 3.70D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.105D+01 Coeff: -0.470D-01 0.105D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=2.73D-04 DE=-4.28D-05 OVMax= 4.70D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 1.00D+00 1.09D+00 E= -1479.02244060579 Delta-E= -0.000001287182 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02244060579 IErMin= 2 ErrMin= 3.70D-05 ErrMax= 4.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-01 0.552D+00 0.515D+00 Coeff: -0.677D-01 0.552D+00 0.515D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.27D-04 DE=-1.29D-06 OVMax= 1.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.12D+00 6.69D-01 E= -1479.02244187926 Delta-E= -0.000001273461 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02244187926 IErMin= 4 ErrMin= 4.81D-06 ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.797D-02-0.113D-01 0.874D-01 0.932D+00 Coeff: -0.797D-02-0.113D-01 0.874D-01 0.932D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=3.10D-05 DE=-1.27D-06 OVMax= 5.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.04D-07 CP: 1.00D+00 1.12D+00 7.65D-01 1.04D+00 E= -1479.02244191800 Delta-E= -0.000000038747 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02244191800 IErMin= 5 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.389D-01-0.548D-02 0.300D+00 0.743D+00 Coeff: 0.155D-02-0.389D-01-0.548D-02 0.300D+00 0.743D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.11D-05 DE=-3.87D-08 OVMax= 2.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.12D+00 7.75D-01 1.12D+00 9.31D-01 E= -1479.02244192169 Delta-E= -0.000000003689 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02244192169 IErMin= 6 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 4.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.173D-01-0.129D-01 0.341D-01 0.373D+00 0.621D+00 Coeff: 0.162D-02-0.173D-01-0.129D-01 0.341D-01 0.373D+00 0.621D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=3.32D-06 DE=-3.69D-09 OVMax= 1.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.92D-08 CP: 1.00D+00 1.12D+00 7.77D-01 1.12D+00 9.91D-01 CP: 8.38D-01 E= -1479.02244192278 Delta-E= -0.000000001088 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02244192278 IErMin= 7 ErrMin= 2.51D-07 ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.500D-03-0.289D-02-0.221D-01 0.270D-01 0.158D+00 Coeff-Com: 0.841D+00 Coeff: 0.224D-03-0.500D-03-0.289D-02-0.221D-01 0.270D-01 0.158D+00 Coeff: 0.841D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.65D-06 DE=-1.09D-09 OVMax= 2.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.12D+00 7.78D-01 1.12D+00 1.01D+00 CP: 8.90D-01 1.01D+00 E= -1479.02244192285 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02244192285 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.212D-02 0.135D-03-0.169D-01-0.348D-01 0.317D-02 Coeff-Com: 0.441D+00 0.605D+00 Coeff: -0.105D-03 0.212D-02 0.135D-03-0.169D-01-0.348D-01 0.317D-02 Coeff: 0.441D+00 0.605D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=6.16D-09 MaxDP=6.55D-07 DE=-7.09D-11 OVMax= 8.64D-07 Error on total polarization charges = 0.00910 SCF Done: E(RM062X) = -1479.02244192 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0035 KE= 1.473896833598D+03 PE=-7.390267190395D+03 EE= 2.482183544620D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 09:54:34 2018, MaxMem= 3087007744 cpu: 10359.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 09:54:34 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55544965D+02 Leave Link 801 at Wed Feb 28 09:54:34 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 09:54:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 09:54:35 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 09:54:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 09:54:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43438 LenP2D= 93256. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Wed Feb 28 09:54:57 2018, MaxMem= 3087007744 cpu: 266.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 09:54:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 09:59:08 2018, MaxMem= 3087007744 cpu: 2999.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.95866721D-01-6.09675414D-02 1.92895256D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002551771 0.001532036 0.000021007 2 6 0.000965577 0.000254105 0.000020467 3 6 0.000802027 -0.000085607 0.000245173 4 6 0.000861906 -0.000175541 -0.000233903 5 6 0.000536253 -0.000279150 0.000222876 6 6 0.000577969 -0.000437905 -0.000267375 7 6 0.000420144 -0.000277733 -0.000026445 8 8 -0.002167942 -0.000872356 -0.002757577 9 14 -0.003841933 0.000325636 -0.001228522 10 1 -0.000931952 -0.000435235 -0.000042066 11 6 0.001075556 0.000217595 0.001056545 12 6 0.001606631 -0.000539986 0.000833459 13 6 -0.000672662 0.000243684 -0.000215913 14 6 -0.000511319 0.000253161 0.000028380 15 6 -0.000347132 0.000072675 -0.000169254 16 6 -0.000005079 0.000041960 0.000224156 17 6 0.000119392 -0.000098441 0.000017362 18 6 0.000284195 -0.000107050 0.000224046 19 1 -0.000051183 0.000028297 0.000001484 20 1 -0.000019502 0.000005723 -0.000011923 21 1 0.000011815 0.000000247 0.000023854 22 1 0.000028757 -0.000014778 0.000002957 23 1 0.000047136 -0.000017639 0.000023199 24 1 0.000194625 0.000019967 0.000049691 25 1 0.000133362 -0.000075897 0.000129394 26 6 0.000636461 -0.000162106 0.000665437 27 6 0.001036390 -0.000678296 0.000512304 28 1 0.000012727 -0.000019448 0.000004432 29 1 0.000072943 -0.000005761 0.000036734 30 1 0.000079591 -0.000010861 -0.000025962 31 1 0.000013065 -0.000012967 0.000031993 32 1 0.000041727 0.000005989 0.000063236 33 1 0.000080480 -0.000077388 0.000028120 34 1 0.000142107 0.000031245 0.000151272 35 1 0.000062410 -0.000026694 0.000114838 36 1 0.000032505 -0.000026224 0.000032752 37 1 0.000038092 -0.000045239 -0.000034823 38 1 0.000074555 -0.000057409 0.000026613 39 8 -0.001641929 0.001299056 -0.000396601 40 1 0.001178414 -0.001022615 0.000367189 41 8 -0.003438951 0.001537137 0.000732596 42 1 -0.000089001 -0.000306191 -0.000481204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841933 RMS 0.000773327 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 09:59:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 300 Point Number: 39 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.018718 -0.387888 -1.067774 2 6 1.973472 -0.537050 0.756575 3 6 3.100104 -0.605856 1.572214 4 6 0.711899 -0.515654 1.359765 5 6 2.970999 -0.639048 2.954539 6 6 0.582333 -0.559252 2.740071 7 6 1.713715 -0.613333 3.542211 8 8 -0.849177 -0.443903 -1.584794 9 14 -2.138051 0.527770 -1.479589 10 1 0.038096 -0.031379 -1.642252 11 6 2.017358 -2.143186 -1.694619 12 6 3.768441 -0.080284 -1.590322 13 6 -2.618679 0.997014 0.250538 14 6 -3.538913 0.235316 0.975331 15 6 -2.052409 2.115294 0.870015 16 6 -3.892885 0.585881 2.270977 17 6 -2.402378 2.469817 2.165623 18 6 -3.327992 1.706850 2.864921 19 1 -3.994290 -0.632297 0.512349 20 1 -1.329580 2.719107 0.331569 21 1 -4.614620 -0.009891 2.815706 22 1 -1.956690 3.341354 2.628380 23 1 -3.608871 1.985867 3.872885 24 1 3.718704 0.639445 -2.409326 25 1 4.366588 0.379723 -0.804838 26 6 3.154355 -2.177309 -2.717754 27 6 4.322734 -1.418334 -2.088989 28 1 1.617954 -0.633604 4.620300 29 1 4.091098 -0.627793 1.134900 30 1 -0.177389 -0.459008 0.744845 31 1 3.424496 -3.200808 -2.981911 32 1 2.842261 -1.672842 -3.636882 33 1 4.706157 -1.996014 -1.243310 34 1 2.214727 -2.833405 -0.872720 35 1 1.045261 -2.385820 -2.120645 36 1 3.857898 -0.684389 3.574006 37 1 -0.404711 -0.536654 3.184759 38 1 5.146327 -1.275347 -2.790050 39 8 -1.761900 1.877254 -2.331431 40 1 -2.413754 2.582356 -2.375331 41 8 -3.391621 -0.324873 -2.089589 42 1 -3.174556 -0.950895 -2.783923 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11063 NET REACTION COORDINATE UP TO THIS POINT = 4.34226 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. Point Number 40 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 09:59:08 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.020940 -0.386535 -1.067813 2 6 0 1.975736 -0.536439 0.756584 3 6 0 3.101992 -0.605995 1.572750 4 6 0 0.713935 -0.516022 1.359187 5 6 0 2.972246 -0.639646 2.955023 6 6 0 0.583681 -0.560243 2.739408 7 6 0 1.714689 -0.613963 3.542118 8 8 0 -0.854190 -0.445910 -1.589510 9 14 0 -2.141767 0.528046 -1.480803 10 1 0 0.031961 -0.034755 -1.646190 11 6 0 2.019912 -2.142783 -1.692040 12 6 0 3.772257 -0.081473 -1.588371 13 6 0 -2.620285 0.997527 0.250018 14 6 0 -3.540161 0.235874 0.975380 15 6 0 -2.053254 2.115444 0.869556 16 6 0 -3.892931 0.585970 2.271483 17 6 0 -2.402132 2.469576 2.165602 18 6 0 -3.327344 1.706595 2.865402 19 1 0 -3.996231 -0.631399 0.512469 20 1 0 -1.330490 2.719224 0.330987 21 1 0 -4.614250 -0.009935 2.816610 22 1 0 -1.955721 3.340748 2.628366 23 1 0 -3.607221 1.985241 3.873748 24 1 0 3.725757 0.639602 -2.406495 25 1 0 4.370392 0.376124 -0.801224 26 6 0 3.155825 -2.177716 -2.716212 27 6 0 4.325160 -1.419953 -2.087812 28 1 0 1.618416 -0.634238 4.620174 29 1 0 4.093337 -0.627956 1.136159 30 1 0 -0.175001 -0.459406 0.743702 31 1 0 3.424881 -3.201380 -2.980850 32 1 0 2.843559 -1.672583 -3.634878 33 1 0 4.708706 -1.998479 -1.242670 34 1 0 2.219526 -2.831092 -0.868809 35 1 0 1.047490 -2.387295 -2.116162 36 1 0 3.858871 -0.685240 3.574930 37 1 0 -0.403574 -0.538271 3.183578 38 1 0 5.148658 -1.277406 -2.789124 39 8 0 -1.763054 1.877951 -2.331604 40 1 0 -2.411208 2.582107 -2.370117 41 8 0 -3.397417 -0.322918 -2.088858 42 1 0 -3.182482 -0.946411 -2.787867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831104 0.000000 3 C 2.861714 1.392629 0.000000 4 C 2.759594 1.398460 2.399275 0.000000 5 C 4.141529 2.415951 1.388757 2.768023 0.000000 6 C 4.073183 2.422803 2.775802 1.387059 2.399592 7 C 4.625687 2.798813 2.408959 2.403392 1.388089 8 O 2.922681 3.677069 5.067236 3.340471 5.944067 9 Si 4.281956 4.805504 6.173106 4.160607 6.869730 10 H 2.101025 3.131018 4.484750 3.119134 5.493845 11 C 1.863885 2.928831 3.767156 3.696203 4.976098 12 C 1.852338 2.988862 3.273693 4.269692 4.646935 13 C 5.019291 4.871660 6.088132 3.825978 6.424469 14 C 5.957171 5.573999 6.721889 4.337048 6.862724 15 C 5.158716 4.824729 5.871735 3.849894 6.098799 16 C 6.860796 6.164087 7.130073 4.823886 7.007140 17 C 6.178665 5.494286 6.332929 4.390213 6.258945 18 C 6.961000 6.131963 6.953803 4.851870 6.722925 19 H 6.226042 5.977709 7.177019 4.787056 7.384160 20 H 4.778542 4.659572 5.678552 3.962787 6.056494 21 H 7.697813 6.924509 7.838550 5.547050 7.613844 22 H 6.585455 5.830309 6.501659 4.859275 6.343115 23 H 7.856242 6.873499 7.551333 5.590324 7.143072 24 H 2.398213 3.801409 4.216038 4.958518 5.563284 25 H 2.484480 2.998985 2.865161 4.339698 4.134730 26 C 2.685799 4.018298 4.568194 5.033183 5.878969 27 C 2.723561 3.793545 3.944411 5.073445 5.279152 28 H 5.707590 3.881310 3.389483 3.386163 2.146069 29 H 3.034898 2.153296 1.083448 3.388603 2.136644 30 H 2.847640 2.152154 3.383413 1.082697 3.850661 31 H 3.681592 4.813559 5.251243 5.778954 6.480891 32 H 2.986711 4.618320 5.322009 5.551001 6.671605 33 H 3.138954 3.688320 3.528049 4.992549 4.741556 34 H 2.460670 2.822546 3.419211 3.548284 4.471097 35 H 2.459610 3.541184 4.582802 3.961183 5.698761 36 H 5.002227 3.392847 2.141932 3.850815 1.082805 37 H 4.896491 3.398738 3.858542 2.139562 3.385067 38 H 3.679563 4.815446 4.864728 6.120046 6.175657 39 O 4.587339 5.417078 6.714360 5.048615 7.530591 40 H 5.491153 6.224698 7.490364 5.768242 8.229118 41 O 5.514088 6.083823 7.465240 5.369312 8.131031 42 H 5.508870 6.272035 7.656727 5.706606 8.423513 6 7 8 9 10 6 C 0.000000 7 C 1.387952 0.000000 8 O 4.562902 5.741167 0.000000 9 Si 5.140293 6.434763 1.618104 0.000000 10 H 4.451292 5.485034 0.978531 2.251486 0.000000 11 C 4.919850 5.461398 3.339214 4.949497 2.897902 12 C 5.396843 5.553292 4.640778 5.946324 3.741035 13 C 4.346160 5.676868 2.930267 1.856107 3.419886 14 C 4.555400 5.909638 3.775969 2.841427 4.439136 15 C 4.196316 5.365598 3.747706 2.837580 3.911579 16 C 4.644653 5.873649 5.020557 4.141205 5.580164 17 C 4.292334 5.324587 4.999705 4.139276 5.169743 18 C 4.522227 5.591514 5.531367 4.656616 5.888267 19 H 5.093124 6.464804 3.784858 2.959135 4.608917 20 H 4.496604 5.540272 3.732726 2.956690 3.653752 21 H 5.227550 6.398960 5.808789 4.987019 6.442397 22 H 4.656031 5.472348 5.774308 4.983090 5.797994 23 H 5.032879 5.931995 6.583074 5.739529 6.913302 24 H 6.147567 6.403266 4.777207 5.941144 3.831051 25 H 5.268020 5.186294 5.347278 6.549284 4.439006 26 C 6.244673 6.609758 4.510967 6.075513 3.936465 27 C 6.167643 6.257819 5.293650 6.781173 4.532700 28 H 2.147891 1.082536 6.686511 7.260290 6.491806 29 H 3.859104 3.383312 5.651587 6.860128 4.958642 30 H 2.137429 3.380229 2.430095 3.129162 2.436134 31 H 6.911539 7.222784 5.276257 6.866318 4.829156 32 H 6.853894 7.341955 4.400182 5.859717 3.813456 33 H 5.911117 5.811646 5.785895 7.305411 5.088319 34 H 4.566396 4.962539 3.956795 5.538882 3.634455 35 H 5.208627 5.967076 2.768163 4.367408 2.605114 36 H 3.382395 2.145617 6.995832 7.939783 6.506033 37 H 1.082793 2.149725 4.795202 5.090658 4.875437 38 H 7.205415 7.233045 6.177754 7.623757 5.388050 39 O 6.096484 7.266701 2.603280 1.639979 2.711146 40 H 6.704548 7.886217 3.493213 2.254472 3.652548 41 O 6.262396 7.610928 2.594702 1.634174 3.469816 42 H 6.699542 8.010088 2.665990 2.228346 3.530890 11 12 13 14 15 11 C 0.000000 12 C 2.707482 0.000000 13 C 5.929972 6.738584 0.000000 14 C 6.609656 7.755320 1.397296 0.000000 15 C 6.425337 6.693611 1.398246 2.398933 0.000000 16 C 7.623471 8.608081 2.423907 1.388126 2.772923 17 C 7.463895 7.663109 2.425693 2.775097 1.388114 18 C 8.011313 8.569575 2.800526 2.404266 2.402887 19 H 6.583169 8.066310 2.148373 1.083720 3.383463 20 H 6.241550 6.129100 2.152759 3.385989 1.084894 21 H 8.299944 9.473251 3.402686 2.145744 3.855770 22 H 8.033722 7.893175 3.404244 3.857856 2.145762 23 H 8.926545 9.410778 3.883432 3.386047 3.384810 24 H 3.340960 1.091529 6.888935 8.024565 6.804968 25 H 3.558539 1.089386 7.096535 8.108813 6.861484 26 C 1.529852 2.458912 7.228011 8.018074 7.643524 27 C 2.448119 1.531885 7.716792 8.601639 7.869512 28 H 6.502381 6.594742 6.302976 6.375934 5.925289 29 H 3.820013 2.797285 6.964206 7.683902 6.736312 30 H 3.685681 4.600244 2.888909 3.444038 3.189597 31 H 2.180733 3.434165 8.038244 8.716553 8.550100 32 H 2.161967 2.753598 7.216336 8.102381 7.656230 33 H 2.729903 2.161333 8.057189 8.829264 8.192068 34 H 1.091478 3.238695 6.271672 6.780952 6.763636 35 H 1.088701 3.608287 5.523441 6.122516 6.229269 36 H 5.766036 5.199203 7.474370 7.896315 7.079272 37 H 5.676213 6.357494 3.984754 3.913262 3.888232 38 H 3.426591 2.183242 8.646860 9.589427 8.761559 39 O 5.557534 5.918734 2.859154 4.097642 3.223049 40 H 6.513002 6.777980 3.069156 4.239304 3.292626 41 O 5.728597 7.191176 2.796041 3.118041 4.062585 42 H 5.449500 7.110225 3.650165 3.960778 4.901720 16 17 18 19 20 16 C 0.000000 17 C 2.404509 0.000000 18 C 1.388679 1.388480 0.000000 19 H 2.141679 3.858763 3.383774 0.000000 20 H 3.857772 2.139288 3.381731 4.285532 0.000000 21 H 1.082852 3.386038 2.145923 2.465204 4.940619 22 H 3.386584 1.082762 2.146623 4.941524 2.460723 23 H 2.146356 2.145829 1.082929 4.277421 4.274739 24 H 8.940400 7.861545 8.870040 8.352538 6.114268 25 H 8.818620 7.684508 8.629567 8.528849 6.266743 26 C 9.066422 8.736150 9.395412 7.997961 7.307015 27 C 9.516522 8.858692 9.636932 8.753789 7.414159 28 H 6.113935 5.641222 5.746239 6.956832 6.191840 29 H 8.157392 7.269496 7.969123 8.113576 6.424159 30 H 4.153303 3.944724 4.373836 3.832082 3.407224 31 H 9.771458 9.622879 10.191145 8.595405 8.284647 32 H 9.239397 8.849877 9.578754 8.066429 7.241460 33 H 9.644522 9.063325 9.756123 8.984729 7.823364 34 H 7.674625 7.659272 8.081008 6.736632 6.696875 35 H 7.245653 7.336388 7.791989 5.952478 6.141650 36 H 7.962749 7.151169 7.606970 8.431144 7.003071 37 H 3.777757 3.752020 3.699877 4.477799 4.428062 38 H 10.527689 9.777711 10.616993 9.744067 8.227242 39 O 5.233927 4.580753 5.430031 4.401439 2.825640 40 H 5.265408 4.537124 5.386695 4.598720 2.912510 41 O 4.481538 5.185465 5.354300 2.687125 4.402552 42 H 5.333849 6.067518 6.246509 3.413742 5.156937 21 22 23 24 25 21 H 0.000000 22 H 4.281389 0.000000 23 H 2.472322 2.473019 0.000000 24 H 9.861969 8.057618 9.748064 0.000000 25 H 9.693377 7.782723 9.385463 1.749820 0.000000 26 C 9.781895 9.227452 10.319718 2.891025 3.415326 27 C 10.293423 9.184557 10.490863 2.168550 2.209808 28 H 6.518337 5.704583 5.892886 7.445645 6.163259 29 H 8.889766 7.387043 8.580314 3.780504 2.199634 30 H 4.919950 4.600445 5.249154 5.132978 4.872935 31 H 10.412661 10.159411 11.105720 3.895324 4.294566 32 H 10.000251 9.348519 10.553279 2.762860 3.815497 33 H 10.360964 9.375866 10.545255 3.046334 2.438868 34 H 8.260855 8.231314 8.924118 4.083984 3.862257 35 H 7.876508 8.021241 8.755823 4.052100 4.517436 36 H 8.533749 7.135408 7.934941 6.127835 4.531983 37 H 4.259530 4.214761 4.136158 7.048949 6.285341 38 H 11.328951 10.057274 11.476243 2.417845 2.700298 39 O 6.180416 5.174766 6.474477 5.627270 6.497438 40 H 6.202759 5.076204 6.385338 6.437157 7.301909 41 O 5.063818 6.144358 6.397209 7.194925 7.904778 42 H 5.859787 7.015715 7.290549 7.098214 7.920969 26 27 28 29 30 26 C 0.000000 27 C 1.528540 0.000000 28 H 7.653008 7.276049 0.000000 29 H 4.256929 3.327911 4.273598 0.000000 30 H 5.100784 5.402922 4.274803 4.289655 0.000000 31 H 1.091015 2.186664 8.223692 4.900929 5.860876 32 H 1.093899 2.156936 8.409817 5.041426 5.454857 33 H 2.148230 1.093648 6.766387 2.813510 5.492269 34 H 2.171740 2.812646 5.942763 3.519214 3.736154 35 H 2.202058 3.417554 6.984081 4.790621 3.659244 36 H 6.503863 5.729213 2.472807 2.450686 4.933454 37 H 7.082699 7.136235 2.482229 4.941880 2.451828 38 H 2.187980 1.091012 8.232496 4.116229 6.441377 39 O 6.386841 6.928345 8.128509 7.252742 4.176441 40 H 7.332636 7.840589 8.686018 8.056524 4.893597 41 O 6.839505 7.800108 8.382518 8.161199 4.292551 42 H 6.457196 7.555065 8.833184 8.272662 4.664129 31 32 33 34 35 31 H 0.000000 32 H 1.761507 0.000000 33 H 2.473145 3.050843 0.000000 34 H 2.459820 3.063119 2.651233 0.000000 35 H 2.657519 2.458287 3.784002 1.768195 0.000000 36 H 7.035451 7.347587 5.065184 5.199899 6.571863 37 H 7.729773 7.636876 6.918041 5.344111 5.797562 38 H 2.590336 2.486955 1.762108 3.831627 4.301664 39 O 7.289431 5.960344 7.622085 6.338438 5.112524 40 H 8.239032 6.878560 8.540848 7.280133 6.059871 41 O 7.458213 6.569746 8.320624 6.271324 4.900979 42 H 6.984223 6.128452 8.109583 6.034608 4.518849 36 37 38 39 40 36 H 0.000000 37 H 4.282895 0.000000 38 H 6.520384 8.188210 0.000000 39 O 8.547698 6.172808 7.611661 0.000000 40 H 9.237588 6.679138 8.498411 0.957821 0.000000 41 O 9.212138 6.066964 8.627678 2.752071 3.080728 42 H 9.493895 6.599020 8.337713 3.193740 3.635907 41 42 41 O 0.000000 42 H 0.961018 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3470170 0.1814245 0.1332354 Leave Link 202 at Wed Feb 28 09:59:09 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1954.6677151199 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029596704 Hartrees. Nuclear repulsion after empirical dispersion term = 1954.6647554495 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3665 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.00% GePol: Cavity surface area = 412.481 Ang**2 GePol: Cavity volume = 514.874 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158046982 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1954.6489507513 Hartrees. Leave Link 301 at Wed Feb 28 09:59:09 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43430 LenP2D= 93245. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.37D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 09:59:12 2018, MaxMem= 3087007744 cpu: 33.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 09:59:13 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000099 -0.000064 0.000097 Rot= 1.000000 0.000000 0.000008 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45979635169 Leave Link 401 at Wed Feb 28 09:59:20 2018, MaxMem= 3087007744 cpu: 93.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1977. Iteration 1 A*A^-1 deviation from orthogonality is 7.73D-15 for 1944 383. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1961. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-13 for 1953 1901. E= -1479.02263575831 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02263575831 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 2.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.705 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=6.71D-04 OVMax= 1.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 E= -1479.02266205813 Delta-E= -0.000026299821 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02266205813 IErMin= 2 ErrMin= 4.21D-05 ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 2.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-01 0.984D+00 Coeff: 0.156D-01 0.984D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=2.39D-04 DE=-2.63D-05 OVMax= 3.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.16D-06 CP: 1.00D+00 1.07D+00 E= -1479.02266281484 Delta-E= -0.000000756715 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02266281484 IErMin= 2 ErrMin= 4.21D-05 ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01 0.526D+00 0.531D+00 Coeff: -0.575D-01 0.526D+00 0.531D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.23D-04 DE=-7.57D-07 OVMax= 1.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.10D+00 6.34D-01 E= -1479.02266398317 Delta-E= -0.000001168322 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02266398317 IErMin= 4 ErrMin= 4.78D-06 ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.139D-01 0.968D-01 0.902D+00 Coeff: -0.123D-01 0.139D-01 0.968D-01 0.902D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=4.07D-05 DE=-1.17D-06 OVMax= 4.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 1.11D+00 7.18D-01 1.06D+00 E= -1479.02266401016 Delta-E= -0.000000026993 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02266401016 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.300D-01-0.860D-02 0.236D+00 0.802D+00 Coeff: 0.292D-03-0.300D-01-0.860D-02 0.236D+00 0.802D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=5.80D-06 DE=-2.70D-08 OVMax= 1.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.71D-08 CP: 1.00D+00 1.11D+00 7.17D-01 1.12D+00 8.84D-01 E= -1479.02266401229 Delta-E= -0.000000002128 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02266401229 IErMin= 6 ErrMin= 7.96D-07 ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.160D-01-0.126D-01 0.331D-01 0.399D+00 0.596D+00 Coeff: 0.121D-02-0.160D-01-0.126D-01 0.331D-01 0.399D+00 0.596D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=5.80D-06 DE=-2.13D-09 OVMax= 7.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.15D-08 CP: 1.00D+00 1.11D+00 7.23D-01 1.13D+00 9.56D-01 CP: 8.56D-01 E= -1479.02266401284 Delta-E= -0.000000000548 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02266401284 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 6.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.962D-03-0.223D-02-0.168D-01 0.220D-01 0.157D+00 Coeff-Com: 0.841D+00 Coeff: 0.251D-03-0.962D-03-0.223D-02-0.168D-01 0.220D-01 0.157D+00 Coeff: 0.841D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=6.49D-07 DE=-5.48D-10 OVMax= 1.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 1.00D+00 1.11D+00 7.24D-01 1.13D+00 9.75D-01 CP: 9.23D-01 1.02D+00 E= -1479.02266401283 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.02266401284 IErMin= 8 ErrMin= 7.43D-08 ErrMax= 7.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-12 BMatP= 2.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-04 0.131D-02 0.357D-03-0.111D-01-0.332D-01 0.780D-02 Coeff-Com: 0.370D+00 0.665D+00 Coeff: -0.212D-04 0.131D-02 0.357D-03-0.111D-01-0.332D-01 0.780D-02 Coeff: 0.370D+00 0.665D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=2.92D-07 DE= 7.73D-12 OVMax= 6.58D-07 Error on total polarization charges = 0.00910 SCF Done: E(RM062X) = -1479.02266401 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0035 KE= 1.473897640089D+03 PE=-7.389225547357D+03 EE= 2.481656292504D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 10:13:47 2018, MaxMem= 3087007744 cpu: 10331.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 10:13:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55809832D+02 Leave Link 801 at Wed Feb 28 10:13:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 10:13:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 10:13:48 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 10:13:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 10:13:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43430 LenP2D= 93245. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 10:14:10 2018, MaxMem= 3087007744 cpu: 263.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 10:14:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 10:18:21 2018, MaxMem= 3087007744 cpu: 3008.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.89477994D-01-5.95842583D-02 1.96062331D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002518802 0.001451788 0.000040740 2 6 0.000968927 0.000264071 0.000036513 3 6 0.000809913 -0.000051072 0.000246406 4 6 0.000867209 -0.000135199 -0.000226841 5 6 0.000529808 -0.000275708 0.000223367 6 6 0.000571782 -0.000426188 -0.000266035 7 6 0.000410099 -0.000308600 -0.000029442 8 8 -0.002990062 -0.001146474 -0.002566086 9 14 -0.003462506 0.000269610 -0.001225715 10 1 -0.000023826 -0.000013401 -0.000107892 11 6 0.001107365 0.000144388 0.001133011 12 6 0.001643818 -0.000450997 0.000857308 13 6 -0.000630834 0.000207615 -0.000208362 14 6 -0.000519806 0.000241037 0.000024416 15 6 -0.000327393 0.000057033 -0.000186356 16 6 -0.000007897 0.000043751 0.000210075 17 6 0.000129106 -0.000105882 -0.000001588 18 6 0.000304091 -0.000109880 0.000212982 19 1 -0.000047534 0.000020038 0.000003749 20 1 -0.000021920 0.000000295 -0.000017731 21 1 0.000007735 0.000000550 0.000018048 22 1 0.000022248 -0.000016023 -0.000005796 23 1 0.000044213 -0.000018283 0.000019964 24 1 0.000136288 -0.000027675 0.000097894 25 1 0.000046756 -0.000095960 0.000035625 26 6 0.000650058 -0.000180605 0.000681782 27 6 0.001039607 -0.000685845 0.000540348 28 1 0.000009811 -0.000028550 -0.000006739 29 1 0.000033944 0.000000925 0.000026141 30 1 0.000042771 -0.000000027 -0.000024570 31 1 0.000014170 -0.000012032 0.000026083 32 1 0.000026428 0.000005740 0.000035676 33 1 0.000038033 -0.000035148 0.000011232 34 1 0.000077598 0.000072160 0.000027710 35 1 0.000049695 -0.000047443 0.000090486 36 1 0.000013621 -0.000022816 0.000014274 37 1 0.000016834 -0.000036849 -0.000020699 38 1 0.000042524 -0.000046084 0.000026571 39 8 0.000486612 -0.001608921 -0.000073351 40 1 -0.001182160 0.001770518 0.000104490 41 8 -0.003080318 0.000813641 -0.000238521 42 1 -0.000365609 0.000522502 0.000460835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462506 RMS 0.000751087 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 10:18:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 300 Point Number: 40 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.020940 -0.386535 -1.067813 2 6 1.975736 -0.536439 0.756584 3 6 3.101992 -0.605995 1.572750 4 6 0.713935 -0.516022 1.359187 5 6 2.972246 -0.639646 2.955023 6 6 0.583681 -0.560243 2.739408 7 6 1.714689 -0.613963 3.542118 8 8 -0.854190 -0.445910 -1.589510 9 14 -2.141767 0.528046 -1.480803 10 1 0.031961 -0.034755 -1.646190 11 6 2.019912 -2.142783 -1.692040 12 6 3.772257 -0.081473 -1.588371 13 6 -2.620285 0.997527 0.250018 14 6 -3.540161 0.235874 0.975380 15 6 -2.053254 2.115444 0.869556 16 6 -3.892931 0.585970 2.271483 17 6 -2.402132 2.469576 2.165602 18 6 -3.327344 1.706595 2.865402 19 1 -3.996231 -0.631399 0.512469 20 1 -1.330490 2.719224 0.330987 21 1 -4.614250 -0.009935 2.816610 22 1 -1.955721 3.340748 2.628366 23 1 -3.607221 1.985241 3.873748 24 1 3.725757 0.639602 -2.406495 25 1 4.370392 0.376124 -0.801224 26 6 3.155825 -2.177716 -2.716212 27 6 4.325160 -1.419953 -2.087812 28 1 1.618416 -0.634238 4.620174 29 1 4.093337 -0.627956 1.136159 30 1 -0.175001 -0.459406 0.743702 31 1 3.424881 -3.201380 -2.980850 32 1 2.843559 -1.672583 -3.634878 33 1 4.708706 -1.998479 -1.242670 34 1 2.219526 -2.831092 -0.868809 35 1 1.047490 -2.387295 -2.116162 36 1 3.858871 -0.685240 3.574930 37 1 -0.403574 -0.538271 3.183578 38 1 5.148658 -1.277406 -2.789124 39 8 -1.763054 1.877951 -2.331604 40 1 -2.411208 2.582107 -2.370117 41 8 -3.397417 -0.322918 -2.088858 42 1 -3.182482 -0.946411 -2.787867 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11080 NET REACTION COORDINATE UP TO THIS POINT = 4.45306 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. Point Number 41 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 10:18:22 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023125 -0.385305 -1.067731 2 6 0 1.977898 -0.535816 0.756666 3 6 0 3.103784 -0.606022 1.573283 4 6 0 0.715860 -0.516240 1.358687 5 6 0 2.973444 -0.640235 2.955490 6 6 0 0.584958 -0.561170 2.738815 7 6 0 1.715627 -0.614709 3.542022 8 8 0 -0.858807 -0.447503 -1.593955 9 14 0 -2.145280 0.528298 -1.481974 10 1 0 0.026369 -0.037639 -1.649629 11 6 0 2.022250 -2.142410 -1.689713 12 6 0 3.775748 -0.082524 -1.586590 13 6 0 -2.621722 0.997947 0.249561 14 6 0 -3.541361 0.236409 0.975446 15 6 0 -2.054032 2.115544 0.869118 16 6 0 -3.892967 0.586070 2.271970 17 6 0 -2.401863 2.469336 2.165575 18 6 0 -3.326645 1.706332 2.865892 19 1 0 -3.998140 -0.630537 0.512620 20 1 0 -1.331265 2.719234 0.330426 21 1 0 -4.613982 -0.009907 2.817411 22 1 0 -1.954824 3.340233 2.628216 23 1 0 -3.605483 1.984571 3.874631 24 1 0 3.731076 0.639174 -2.404030 25 1 0 4.373669 0.373550 -0.798603 26 6 0 3.157310 -2.178102 -2.714663 27 6 0 4.327443 -1.421369 -2.086593 28 1 0 1.618850 -0.635390 4.620008 29 1 0 4.095292 -0.627845 1.137130 30 1 0 -0.172876 -0.459351 0.742822 31 1 0 3.425509 -3.201879 -2.979706 32 1 0 2.844847 -1.672482 -3.633000 33 1 0 4.710781 -2.000368 -1.241728 34 1 0 2.222890 -2.829612 -0.866018 35 1 0 1.049818 -2.388378 -2.112854 36 1 0 3.859781 -0.686117 3.575766 37 1 0 -0.402511 -0.539703 3.182556 38 1 0 5.150814 -1.279281 -2.788123 39 8 0 -1.764575 1.877105 -2.332429 40 1 0 -2.404139 2.596760 -2.356839 41 8 0 -3.402905 -0.320755 -2.088598 42 1 0 -3.191513 -0.944016 -2.787262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831153 0.000000 3 C 2.862079 1.392627 0.000000 4 C 2.759273 1.398410 2.399227 0.000000 5 C 4.141787 2.415955 1.388760 2.768003 0.000000 6 C 4.072965 2.422775 2.775781 1.387050 2.399597 7 C 4.625690 2.798789 2.408940 2.403370 1.388084 8 O 2.930241 3.685120 5.075298 3.346998 5.951532 9 Si 4.287408 4.810867 6.178507 4.164917 6.874437 10 H 2.108675 3.137977 4.492294 3.123207 5.500499 11 C 1.863942 2.927094 3.765281 3.693754 4.973852 12 C 1.852723 2.988074 3.272672 4.269154 4.645990 13 C 5.022275 4.875047 6.091500 3.829148 6.427407 14 C 5.960252 5.577313 6.724957 4.340194 6.865257 15 C 5.160313 4.826884 5.874166 3.852047 6.101047 16 C 6.862748 6.166184 7.131884 4.826019 7.008467 17 C 6.179301 5.495295 6.334097 4.391461 6.259978 18 C 6.961923 6.133044 6.954727 4.853178 6.723505 19 H 6.230030 5.981769 7.180733 4.790688 7.387197 20 H 4.779638 4.661287 5.680817 3.964384 6.058673 21 H 7.699769 6.926480 7.840097 5.549006 7.614815 22 H 6.585115 5.830331 6.501948 4.859696 6.343426 23 H 7.856493 6.873732 7.551268 5.590889 7.142598 24 H 2.398406 3.800557 4.214620 4.958281 5.561955 25 H 2.484623 2.997587 2.863217 4.338801 4.132990 26 C 2.685681 4.017243 4.567360 5.031366 5.877880 27 C 2.724223 3.793242 3.944214 5.072745 5.278833 28 H 5.707570 3.881268 3.389458 3.386120 2.146059 29 H 3.035476 2.153272 1.083418 3.388526 2.136616 30 H 2.847104 2.152177 3.383441 1.082764 3.850707 31 H 3.681768 4.812894 5.250874 5.777240 6.480195 32 H 2.985407 4.616576 5.320692 5.548550 6.670102 33 H 3.140414 3.688786 3.528587 4.992413 4.741829 34 H 2.460737 2.820395 3.416213 3.545721 4.467732 35 H 2.460063 3.539416 4.580739 3.958286 5.696003 36 H 5.002585 3.392845 2.141935 3.850784 1.082793 37 H 4.896170 3.398720 3.858531 2.139580 3.385075 38 H 3.679862 4.815150 4.864717 6.119402 6.175630 39 O 4.589621 5.419482 6.717248 5.050246 7.533120 40 H 5.491373 6.221671 7.486046 5.764573 8.222978 41 O 5.521606 6.090551 7.471797 5.374589 8.136505 42 H 5.519184 6.280833 7.665465 5.713094 8.430787 6 7 8 9 10 6 C 0.000000 7 C 1.387955 0.000000 8 O 4.568399 5.747515 0.000000 9 Si 5.143559 6.438448 1.618561 0.000000 10 H 4.454722 5.489977 0.977049 2.250434 0.000000 11 C 4.917112 5.458841 3.344005 4.954205 2.900898 12 C 5.396237 5.552476 4.648910 5.953371 3.750178 13 C 4.348566 5.679221 2.931850 1.856282 3.419319 14 C 4.557643 5.911653 3.776990 2.841330 4.437884 15 C 4.198194 5.367404 3.750267 2.838188 3.912589 16 C 4.646064 5.874625 5.021929 4.141237 5.579350 17 C 4.293445 5.325379 5.002303 4.139816 5.170785 18 C 4.523091 5.591859 5.533485 4.656965 5.888469 19 H 5.095640 6.467199 3.785046 2.958783 4.606899 20 H 4.498144 5.541938 3.735597 2.957637 3.655700 21 H 5.228675 6.399593 5.809731 4.986869 6.441123 22 H 4.656573 5.472552 5.777104 4.983665 5.799578 23 H 5.032959 5.931366 6.585184 5.739873 6.913547 24 H 6.147173 6.402328 4.785824 5.949290 3.840840 25 H 5.267007 5.184870 5.355886 6.556496 4.448858 26 C 6.242747 6.608235 4.514438 6.079604 3.939374 27 C 6.166903 6.257283 5.299839 6.786966 4.539260 28 H 2.147866 1.082519 6.692341 7.263404 6.496280 29 H 3.859053 3.383266 5.659899 6.865939 4.966942 30 H 2.137444 3.380252 2.435399 3.132977 2.437490 31 H 6.909671 7.221501 5.278471 6.869579 4.830701 32 H 6.851433 7.339957 4.401742 5.862740 3.814484 33 H 5.910874 5.811650 5.792734 7.311460 5.095332 34 H 4.563274 4.959227 3.962473 5.543994 3.637837 35 H 5.205140 5.963794 2.771120 4.371918 2.605379 36 H 3.382390 2.145609 7.003430 7.944577 6.513089 37 H 1.082802 2.149732 4.799142 5.092712 4.877091 38 H 7.204844 7.232767 6.183320 7.629310 5.394236 39 O 6.097787 7.268433 2.601838 1.639356 2.709232 40 H 6.698725 7.879250 3.498225 2.260737 3.653433 41 O 6.266160 7.615094 2.594835 1.634168 3.468828 42 H 6.704165 8.015504 2.666838 2.228472 3.531358 11 12 13 14 15 11 C 0.000000 12 C 2.707124 0.000000 13 C 5.932040 6.742884 0.000000 14 C 6.611779 7.759242 1.397349 0.000000 15 C 6.426030 6.696890 1.398266 2.398876 0.000000 16 C 7.624259 8.610731 2.424014 1.388115 2.772899 17 C 7.463526 7.665091 2.425785 2.775036 1.388148 18 C 8.011056 8.571382 2.800698 2.404280 2.402937 19 H 6.586435 8.070957 2.148415 1.083720 3.383432 20 H 6.242004 6.132405 2.152823 3.386000 1.084906 21 H 8.300681 9.475657 3.402752 2.145698 3.855741 22 H 8.032497 7.894259 3.404271 3.857781 2.145724 23 H 8.925541 9.411716 3.883599 3.386068 3.384858 24 H 3.341788 1.091353 6.894078 8.029410 6.808865 25 H 3.557148 1.089236 7.100987 8.112568 6.865215 26 C 1.529758 2.458956 7.229877 8.019910 7.644407 27 C 2.447719 1.531951 7.720207 8.604789 7.872051 28 H 6.499725 6.593917 6.304843 6.377354 5.926793 29 H 3.818698 2.796093 6.967729 7.687103 6.738857 30 H 3.683543 4.599977 2.892035 3.447447 3.191361 31 H 2.180755 3.434213 8.039633 8.717931 8.550661 32 H 2.161912 2.753604 7.217260 8.103412 7.656188 33 H 2.729298 2.161328 8.060982 8.832717 8.195065 34 H 1.091318 3.236832 6.274152 6.783662 6.764416 35 H 1.088656 3.608963 5.525252 6.124217 6.229876 36 H 5.763903 5.198202 7.477271 7.898710 7.081555 37 H 5.673371 6.357013 3.986442 3.914852 3.889711 38 H 3.426283 2.183281 8.650180 9.592481 8.764134 39 O 5.559643 5.923816 2.859072 4.097669 3.223436 40 H 6.519027 6.779591 3.065432 4.238945 3.280388 41 O 5.736710 7.200127 2.795749 3.117366 4.062401 42 H 5.461144 7.122255 3.649408 3.959011 4.901417 16 17 18 19 20 16 C 0.000000 17 C 2.404454 0.000000 18 C 1.388686 1.388467 0.000000 19 H 2.141613 3.858700 3.383747 0.000000 20 H 3.857758 2.139252 3.381730 4.285602 0.000000 21 H 1.082847 3.386002 2.145941 2.465056 4.940601 22 H 3.386550 1.082748 2.146629 4.941447 2.460550 23 H 2.146386 2.145826 1.082923 4.277392 4.274714 24 H 8.943927 7.864078 8.872561 8.358218 6.118105 25 H 8.821046 7.686775 8.631319 8.533152 6.270823 26 C 9.067169 8.736121 9.395376 8.000674 7.307789 27 C 9.518509 8.860140 9.638188 8.757663 7.416708 28 H 6.114358 5.641782 5.746173 6.958537 6.193319 29 H 8.159273 7.270712 7.970078 8.117492 6.426604 30 H 4.155752 3.945861 4.375371 3.836006 3.408129 31 H 9.771834 9.622622 10.190835 8.597599 8.285135 32 H 9.239473 8.849073 9.578063 8.068351 7.241259 33 H 9.646772 9.065190 9.757683 8.988854 7.826407 34 H 7.675777 7.658834 8.080796 6.740756 6.697253 35 H 7.246044 7.335969 7.791533 5.955250 6.142222 36 H 7.963883 7.152182 7.607394 8.434031 7.005399 37 H 3.778864 3.753129 3.700745 4.479437 4.429210 38 H 10.529675 9.779273 10.618337 9.747776 8.229874 39 O 5.234244 4.581365 5.430632 4.401294 2.826258 40 H 5.261688 4.524210 5.377806 4.603269 2.896110 41 O 4.480742 5.185044 5.353678 2.686374 4.402829 42 H 5.331888 6.066721 6.245058 3.411471 5.157509 21 22 23 24 25 21 H 0.000000 22 H 4.281397 0.000000 23 H 2.472393 2.473063 0.000000 24 H 9.865331 8.059075 9.749707 0.000000 25 H 9.695384 7.784223 9.386233 1.749536 0.000000 26 C 9.782530 9.226717 10.319012 2.891841 3.414929 27 C 10.295172 9.185269 10.491326 2.168468 2.209703 28 H 6.518342 5.704732 5.891812 7.444671 6.161846 29 H 8.891381 7.387347 8.580243 3.778598 2.197123 30 H 4.922331 4.600749 5.250122 5.133252 4.872452 31 H 10.412908 10.158544 11.104776 3.895954 4.294171 32 H 10.000304 9.347031 10.552029 2.763968 3.815409 33 H 10.362903 9.377035 10.545953 3.045972 2.438337 34 H 8.262034 8.229821 8.923006 4.083207 3.858839 35 H 7.876755 8.020138 8.754684 4.054627 4.517022 36 H 8.534461 7.135753 7.934234 6.126248 4.530130 37 H 4.260341 4.215552 4.136419 7.048846 6.284548 38 H 11.330692 10.058168 11.476836 2.417364 2.700739 39 O 6.180679 5.175417 6.475189 5.633807 6.503179 40 H 6.200886 5.060180 6.375674 6.440127 7.301332 41 O 5.062831 6.143949 6.396535 7.205182 7.913359 42 H 5.857332 7.015098 7.288951 7.111652 7.932385 26 27 28 29 30 26 C 0.000000 27 C 1.528506 0.000000 28 H 7.651420 7.275489 0.000000 29 H 4.256692 3.328057 4.273554 0.000000 30 H 5.098867 5.402216 4.274792 4.289654 0.000000 31 H 1.091008 2.186631 8.222319 4.901286 5.858928 32 H 1.093904 2.156971 8.407780 5.040736 5.452169 33 H 2.148116 1.093611 6.766326 2.814536 5.492111 34 H 2.171427 2.811066 5.939357 3.516571 3.734460 35 H 2.201797 3.417400 6.980559 4.789237 3.656640 36 H 6.502998 5.729015 2.472810 2.450674 4.933489 37 H 7.080527 7.135385 2.482201 4.941838 2.451834 38 H 2.187999 1.090997 8.232240 4.116565 6.440616 39 O 6.388721 6.932030 8.129980 7.256077 4.177283 40 H 7.338737 7.844271 8.677998 8.052857 4.891446 41 O 6.846759 7.808305 8.385846 8.168390 4.297585 42 H 6.468059 7.566605 8.837562 8.282412 4.669964 31 32 33 34 35 31 H 0.000000 32 H 1.761538 0.000000 33 H 2.473079 3.050803 0.000000 34 H 2.460193 3.062999 2.649228 0.000000 35 H 2.656524 2.458755 3.783129 1.767876 0.000000 36 H 7.035045 7.346381 5.065541 5.196483 6.569169 37 H 7.727508 7.634155 6.917629 5.341101 5.793810 38 H 2.590322 2.487149 1.762082 3.830242 4.301658 39 O 7.290543 5.961361 7.625920 6.340616 5.115014 40 H 8.246028 6.885265 8.543954 7.285427 6.069675 41 O 7.464729 6.576226 8.328877 6.280018 4.909419 42 H 6.994281 6.138695 8.121011 6.046686 4.530993 36 37 38 39 40 36 H 0.000000 37 H 4.282894 0.000000 38 H 6.520559 8.187515 0.000000 39 O 8.550453 6.173430 7.615316 0.000000 40 H 9.230915 6.672992 8.502177 0.963090 0.000000 41 O 9.217652 6.069215 8.635637 2.752121 3.095380 42 H 9.501336 6.601570 8.349062 3.194018 3.652713 41 42 41 O 0.000000 42 H 0.959829 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3468889 0.1812560 0.1331280 Leave Link 202 at Wed Feb 28 10:18:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1954.1789265008 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029587717 Hartrees. Nuclear repulsion after empirical dispersion term = 1954.1759677291 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3665 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 5.92% GePol: Cavity surface area = 412.626 Ang**2 GePol: Cavity volume = 515.039 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158053772 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1954.1601623519 Hartrees. Leave Link 301 at Wed Feb 28 10:18:23 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43427 LenP2D= 93227. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.37D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 10:18:26 2018, MaxMem= 3087007744 cpu: 32.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 10:18:26 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000096 0.000017 0.000151 Rot= 1.000000 -0.000014 0.000006 0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45994555523 Leave Link 401 at Wed Feb 28 10:18:34 2018, MaxMem= 3087007744 cpu: 93.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2064. Iteration 1 A*A^-1 deviation from orthogonality is 7.52D-15 for 1921 408. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2720. Iteration 1 A^-1*A deviation from orthogonality is 9.98D-13 for 1952 1900. E= -1479.02278409827 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02278409827 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-05 BMatP= 7.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=1.97D-03 OVMax= 1.83D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -1479.02286044122 Delta-E= -0.000076342951 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02286044122 IErMin= 2 ErrMin= 6.34D-05 ErrMax= 6.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-06 BMatP= 7.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-01 0.103D+01 Coeff: -0.292D-01 0.103D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=4.23D-04 DE=-7.63D-05 OVMax= 6.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.53D-06 CP: 1.00D+00 1.10D+00 E= -1479.02286261784 Delta-E= -0.000002176622 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02286261784 IErMin= 2 ErrMin= 6.34D-05 ErrMax= 7.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-06 BMatP= 4.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-01 0.549D+00 0.518D+00 Coeff: -0.674D-01 0.549D+00 0.518D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.25D-04 DE=-2.18D-06 OVMax= 2.88D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.12D+00 7.00D-01 E= -1479.02286541722 Delta-E= -0.000002799386 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02286541722 IErMin= 4 ErrMin= 9.13D-06 ErrMax= 9.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-08 BMatP= 4.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.193D-02 0.876D-01 0.921D+00 Coeff: -0.104D-01 0.193D-02 0.876D-01 0.921D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=4.23D-05 DE=-2.80D-06 OVMax= 7.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.15D-07 CP: 1.00D+00 1.13D+00 7.90D-01 1.03D+00 E= -1479.02286549109 Delta-E= -0.000000073862 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02286549109 IErMin= 5 ErrMin= 2.31D-06 ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-09 BMatP= 6.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.359D-01-0.133D-01 0.229D+00 0.819D+00 Coeff: 0.167D-02-0.359D-01-0.133D-01 0.229D+00 0.819D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=2.24D-05 DE=-7.39D-08 OVMax= 3.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.13D+00 8.06D-01 1.12D+00 9.02D-01 E= -1479.02286549691 Delta-E= -0.000000005825 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02286549691 IErMin= 6 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 5.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.182D-01-0.146D-01 0.304D-01 0.423D+00 0.578D+00 Coeff: 0.172D-02-0.182D-01-0.146D-01 0.304D-01 0.423D+00 0.578D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=4.14D-06 DE=-5.82D-09 OVMax= 1.61D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.20D-08 CP: 1.00D+00 1.13D+00 8.09D-01 1.12D+00 9.70D-01 CP: 8.18D-01 E= -1479.02286549896 Delta-E= -0.000000002053 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02286549896 IErMin= 7 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-11 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.195D-03-0.228D-02-0.220D-01 0.140D-01 0.150D+00 Coeff-Com: 0.861D+00 Coeff: 0.196D-03-0.195D-03-0.228D-02-0.220D-01 0.140D-01 0.150D+00 Coeff: 0.861D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=2.46D-06 DE=-2.05D-09 OVMax= 3.19D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.13D+00 8.10D-01 1.12D+00 9.95D-01 CP: 8.76D-01 9.76D-01 E= -1479.02286549914 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02286549914 IErMin= 8 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 7.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-04 0.182D-02 0.365D-03-0.141D-01-0.361D-01 0.149D-01 Coeff-Com: 0.418D+00 0.615D+00 Coeff: -0.883D-04 0.182D-02 0.365D-03-0.141D-01-0.361D-01 0.149D-01 Coeff: 0.418D+00 0.615D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=7.11D-09 MaxDP=7.60D-07 DE=-1.76D-10 OVMax= 1.03D-06 Error on total polarization charges = 0.00910 SCF Done: E(RM062X) = -1479.02286550 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0035 KE= 1.473889732394D+03 PE=-7.388240937181D+03 EE= 2.481168176935D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 10:33:08 2018, MaxMem= 3087007744 cpu: 10418.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 10:33:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55925463D+02 Leave Link 801 at Wed Feb 28 10:33:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 10:33:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 10:33:08 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 10:33:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 10:33:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43427 LenP2D= 93227. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 361 Leave Link 701 at Wed Feb 28 10:33:31 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 10:33:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 10:37:41 2018, MaxMem= 3087007744 cpu: 2991.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.87015281D-01-4.82538734D-02 2.06128883D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002438091 0.001326526 0.000089301 2 6 0.000926613 0.000269042 0.000038462 3 6 0.000789705 -0.000018315 0.000242908 4 6 0.000837997 -0.000086778 -0.000217235 5 6 0.000515669 -0.000272765 0.000213386 6 6 0.000549738 -0.000408630 -0.000254452 7 6 0.000402762 -0.000353312 -0.000032971 8 8 -0.003738875 -0.001516250 -0.002413086 9 14 -0.003562980 0.000185190 -0.001148808 10 1 0.000784927 0.000384779 -0.000171110 11 6 0.001051392 0.000161687 0.000985506 12 6 0.001509920 -0.000506829 0.000797887 13 6 -0.000612863 0.000162256 -0.000196557 14 6 -0.000508269 0.000236298 0.000013587 15 6 -0.000321345 0.000028569 -0.000193886 16 6 -0.000007732 0.000052488 0.000201217 17 6 0.000137704 -0.000103726 -0.000028065 18 6 0.000318069 -0.000116950 0.000199078 19 1 -0.000039371 0.000023154 0.000001250 20 1 -0.000009430 0.000001058 -0.000004219 21 1 0.000006562 0.000000696 0.000020548 22 1 0.000022726 -0.000010405 0.000003220 23 1 0.000037933 -0.000013985 0.000019142 24 1 0.000138328 0.000045451 0.000007516 25 1 0.000091216 -0.000053476 0.000099159 26 6 0.000676394 -0.000177741 0.000680039 27 6 0.001002282 -0.000652071 0.000559710 28 1 0.000009097 -0.000024587 0.000004427 29 1 0.000046742 0.000000586 0.000025724 30 1 0.000045510 -0.000002487 -0.000029038 31 1 0.000010881 -0.000021430 0.000025900 32 1 0.000029748 0.000002441 0.000030761 33 1 0.000049426 -0.000049457 0.000023980 34 1 0.000104178 0.000023228 0.000118815 35 1 0.000001366 -0.000030243 0.000071279 36 1 0.000020007 -0.000020799 0.000018803 37 1 0.000021524 -0.000034395 -0.000021025 38 1 0.000048304 -0.000038050 0.000024337 39 8 -0.002844026 0.002860949 -0.000486951 40 1 0.002339759 -0.002572222 0.000397131 41 8 -0.003244705 0.001561702 0.000697458 42 1 -0.000074971 -0.000241195 -0.000413128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003738875 RMS 0.000890337 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 10:37:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 300 Point Number: 41 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.023125 -0.385305 -1.067731 2 6 1.977898 -0.535816 0.756666 3 6 3.103784 -0.606022 1.573283 4 6 0.715860 -0.516240 1.358687 5 6 2.973444 -0.640235 2.955490 6 6 0.584958 -0.561170 2.738815 7 6 1.715627 -0.614709 3.542022 8 8 -0.858807 -0.447503 -1.593955 9 14 -2.145280 0.528298 -1.481974 10 1 0.026369 -0.037639 -1.649629 11 6 2.022250 -2.142410 -1.689713 12 6 3.775748 -0.082524 -1.586590 13 6 -2.621722 0.997947 0.249561 14 6 -3.541361 0.236409 0.975446 15 6 -2.054032 2.115544 0.869118 16 6 -3.892967 0.586070 2.271970 17 6 -2.401863 2.469336 2.165575 18 6 -3.326645 1.706332 2.865892 19 1 -3.998140 -0.630537 0.512620 20 1 -1.331265 2.719234 0.330426 21 1 -4.613982 -0.009907 2.817411 22 1 -1.954824 3.340233 2.628216 23 1 -3.605483 1.984571 3.874631 24 1 3.731076 0.639174 -2.404030 25 1 4.373669 0.373550 -0.798603 26 6 3.157310 -2.178102 -2.714663 27 6 4.327443 -1.421369 -2.086593 28 1 1.618850 -0.635390 4.620008 29 1 4.095292 -0.627845 1.137130 30 1 -0.172876 -0.459351 0.742822 31 1 3.425509 -3.201879 -2.979706 32 1 2.844847 -1.672482 -3.633000 33 1 4.710781 -2.000368 -1.241728 34 1 2.222890 -2.829612 -0.866018 35 1 1.049818 -2.388378 -2.112854 36 1 3.859781 -0.686117 3.575766 37 1 -0.402511 -0.539703 3.182556 38 1 5.150814 -1.279281 -2.788123 39 8 -1.764575 1.877105 -2.332429 40 1 -2.404139 2.596760 -2.356839 41 8 -3.402905 -0.320755 -2.088598 42 1 -3.191513 -0.944016 -2.787262 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11058 NET REACTION COORDINATE UP TO THIS POINT = 4.56365 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. Point Number 42 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 10:37:41 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.025209 -0.384075 -1.067778 2 6 0 1.980101 -0.535048 0.756686 3 6 0 3.105680 -0.605981 1.573785 4 6 0 0.717845 -0.516398 1.358091 5 6 0 2.974687 -0.640812 2.955931 6 6 0 0.586283 -0.562110 2.738146 7 6 0 1.716589 -0.615490 3.541889 8 8 0 -0.864348 -0.450026 -1.598213 9 14 0 -2.148684 0.528450 -1.483215 10 1 0 0.023473 -0.040052 -1.653778 11 6 0 2.024791 -2.142081 -1.687281 12 6 0 3.779382 -0.083557 -1.584765 13 6 0 -2.623237 0.998332 0.249005 14 6 0 -3.542609 0.236928 0.975427 15 6 0 -2.054819 2.115588 0.868572 16 6 0 -3.893006 0.586158 2.272397 17 6 0 -2.401567 2.469064 2.165432 18 6 0 -3.325914 1.706043 2.866288 19 1 0 -4.000174 -0.629644 0.512698 20 1 0 -1.332106 2.719207 0.329741 21 1 0 -4.613634 -0.009898 2.818287 22 1 0 -1.953826 3.339618 2.628060 23 1 0 -3.603698 1.983900 3.875434 24 1 0 3.737880 0.639423 -2.401411 25 1 0 4.377170 0.370186 -0.795123 26 6 0 3.158927 -2.178543 -2.713102 27 6 0 4.329843 -1.422908 -2.085291 28 1 0 1.619320 -0.636393 4.619837 29 1 0 4.097501 -0.627753 1.138315 30 1 0 -0.170560 -0.459480 0.741637 31 1 0 3.426084 -3.202531 -2.978498 32 1 0 2.846323 -1.672388 -3.631094 33 1 0 4.713173 -2.002591 -1.240833 34 1 0 2.227650 -2.827273 -0.862185 35 1 0 1.051936 -2.390155 -2.108526 36 1 0 3.860746 -0.686942 3.576625 37 1 0 -0.401397 -0.541308 3.181397 38 1 0 5.153149 -1.281259 -2.787010 39 8 0 -1.765702 1.878402 -2.332343 40 1 0 -2.402286 2.593653 -2.351974 41 8 0 -3.408614 -0.318435 -2.088041 42 1 0 -3.200242 -0.940793 -2.788879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831256 0.000000 3 C 2.862606 1.392699 0.000000 4 C 2.758904 1.398329 2.399230 0.000000 5 C 4.142180 2.416001 1.388777 2.768014 0.000000 6 C 4.072746 2.422735 2.775793 1.387065 2.399603 7 C 4.625778 2.798797 2.408962 2.403389 1.388091 8 O 2.938580 3.693734 5.083997 3.353726 5.959431 9 Si 4.292630 4.816124 6.183893 4.169139 6.879107 10 H 2.113929 3.143844 4.498604 3.127366 5.506359 11 C 1.863965 2.925325 3.763306 3.691239 4.971471 12 C 1.853298 2.987248 3.271580 4.268579 4.644996 13 C 5.025238 4.878495 6.095027 3.832403 6.430474 14 C 5.963298 5.580691 6.728170 4.343432 6.867894 15 C 5.161821 4.828972 5.876650 3.854173 6.103338 16 C 6.864647 6.168295 7.133783 4.828202 7.009841 17 C 6.179837 5.496205 6.335276 4.392666 6.261016 18 C 6.962757 6.134061 6.955676 4.854471 6.724086 19 H 6.234055 5.985998 7.184681 4.794499 7.390412 20 H 4.780689 4.662957 5.683174 3.965973 6.060945 21 H 7.701671 6.928443 7.841678 5.550980 7.615747 22 H 6.584667 5.830168 6.502142 4.859991 6.343623 23 H 7.856669 6.873900 7.551214 5.591444 7.142111 24 H 2.399869 3.800362 4.213418 4.958870 5.560807 25 H 2.484950 2.995580 2.860299 4.337398 4.130313 26 C 2.685614 4.016234 4.566528 5.029535 5.876776 27 C 2.725041 3.792944 3.943955 5.071999 5.278451 28 H 5.707659 3.881284 3.389488 3.386154 2.146071 29 H 3.036547 2.153512 1.083427 3.388624 2.136495 30 H 2.846237 2.152041 3.383443 1.082830 3.850787 31 H 3.681983 4.812269 5.250525 5.775454 6.479476 32 H 2.984052 4.614813 5.319328 5.546053 6.668547 33 H 3.142403 3.689641 3.529395 4.992577 4.742321 34 H 2.460176 2.817148 3.411601 3.542496 4.462811 35 H 2.460645 3.537281 4.578270 3.954746 5.692618 36 H 5.003140 3.392927 2.141973 3.850819 1.082816 37 H 4.895777 3.398646 3.858523 2.139572 3.385067 38 H 3.680314 4.814857 4.864634 6.118725 6.175536 39 O 4.592269 5.421982 6.720146 5.051968 7.535487 40 H 5.488054 6.217544 7.482442 5.759533 8.218726 41 O 5.529166 6.097347 7.478481 5.379840 8.141996 42 H 5.529689 6.290597 7.675258 5.720916 8.439347 6 7 8 9 10 6 C 0.000000 7 C 1.387964 0.000000 8 O 4.573938 5.754065 0.000000 9 Si 5.146771 6.442096 1.618691 0.000000 10 H 4.458509 5.494791 0.979486 2.251789 0.000000 11 C 4.914267 5.456160 3.349344 4.958959 2.902571 12 C 5.395596 5.551635 4.658188 5.960440 3.756795 13 C 4.351071 5.681690 2.933197 1.856495 3.421096 14 C 4.559977 5.913756 3.777381 2.841290 4.439186 15 C 4.200095 5.369258 3.752950 2.838789 3.915142 16 C 4.647523 5.875638 5.022755 4.141329 5.580842 17 C 4.294562 5.326192 5.004913 4.140357 5.173282 18 C 4.523961 5.592208 5.535315 4.657335 5.890521 19 H 5.098310 6.469743 3.784391 2.958524 4.607708 20 H 4.499741 5.543703 3.738963 2.958551 3.658614 21 H 5.229770 6.400161 5.810020 4.986854 6.442285 22 H 4.657011 5.472651 5.780118 4.984297 5.802243 23 H 5.033044 5.930728 6.587022 5.740254 6.915558 24 H 6.147462 6.401815 4.797138 5.958779 3.849346 25 H 5.265358 5.182656 5.365745 6.563939 4.456486 26 C 6.240790 6.606692 4.518571 6.083681 3.940353 27 C 6.166098 6.256691 5.306917 6.792762 4.543492 28 H 2.147892 1.082529 6.698320 7.266495 6.500815 29 H 3.859069 3.383202 5.669225 6.871976 4.973819 30 H 2.137614 3.380397 2.440559 3.136709 2.439586 31 H 6.907699 7.220152 5.281030 6.872710 4.830520 32 H 6.848921 7.337916 4.404072 5.865763 3.813500 33 H 5.910878 5.811884 5.800597 7.317787 5.100527 34 H 4.559323 4.954698 3.969067 5.549672 3.640552 35 H 5.200847 5.959730 2.774286 4.376442 2.605286 36 H 3.382416 2.145628 7.011533 7.949366 6.519222 37 H 1.082782 2.149726 4.802847 5.094703 4.879620 38 H 7.204220 7.232438 6.189867 7.634900 5.397998 39 O 6.099000 7.269970 2.602492 1.640142 2.709624 40 H 6.693258 7.874094 3.492476 2.254799 3.648039 41 O 6.269821 7.619190 2.594328 1.634151 3.470634 42 H 6.710378 8.022448 2.667384 2.229172 3.534420 11 12 13 14 15 11 C 0.000000 12 C 2.706773 0.000000 13 C 5.934270 6.747350 0.000000 14 C 6.614048 7.763301 1.397379 0.000000 15 C 6.426768 6.700225 1.398294 2.398813 0.000000 16 C 7.625133 8.613464 2.424111 1.388118 2.772871 17 C 7.463156 7.667071 2.425878 2.774981 1.388173 18 C 8.010811 8.573201 2.800854 2.404291 2.402973 19 H 6.589960 8.075832 2.148440 1.083711 3.383394 20 H 6.242536 6.135808 2.152893 3.385991 1.084900 21 H 8.301507 9.478133 3.402854 2.145728 3.855725 22 H 8.031226 7.895297 3.404356 3.857735 2.145751 23 H 8.924539 9.412653 3.883766 3.386102 3.384906 24 H 3.343863 1.091482 6.900532 8.035581 6.813752 25 H 3.555435 1.089389 7.105665 8.116373 6.869119 26 C 1.529674 2.459080 7.231876 8.021865 7.645332 27 C 2.447221 1.532121 7.723773 8.608051 7.874654 28 H 6.497017 6.593071 6.306805 6.378865 5.928295 29 H 3.817500 2.795087 6.971609 7.690609 6.741640 30 H 3.681080 4.599512 2.895432 3.451138 3.193356 31 H 2.180692 3.434430 8.041039 8.719293 8.551178 32 H 2.161929 2.753624 7.218310 8.104565 7.656171 33 H 2.728768 2.161700 8.065239 8.836582 8.198458 34 H 1.091524 3.233879 6.277030 6.786901 6.765127 35 H 1.088776 3.610219 5.526906 6.125534 6.230310 36 H 5.761672 5.197177 7.480324 7.901230 7.083900 37 H 5.670352 6.356474 3.988231 3.916525 3.891280 38 H 3.425937 2.183373 8.653676 9.595677 8.766793 39 O 5.563113 5.929260 2.858889 4.097948 3.222686 40 H 6.516748 6.780051 3.059242 4.233921 3.274324 41 O 5.745275 7.209420 2.795080 3.116282 4.061870 42 H 5.473351 7.134416 3.649915 3.959070 4.902082 16 17 18 19 20 16 C 0.000000 17 C 2.404406 0.000000 18 C 1.388684 1.388459 0.000000 19 H 2.141541 3.858635 3.383703 0.000000 20 H 3.857721 2.139176 3.381691 4.285657 0.000000 21 H 1.082859 3.385958 2.145922 2.464986 4.940576 22 H 3.386511 1.082756 2.146612 4.941391 2.460430 23 H 2.146418 2.145836 1.082933 4.277359 4.274663 24 H 8.948617 7.867430 8.876008 8.365408 6.122864 25 H 8.823386 7.689047 8.632957 8.537562 6.275274 26 C 9.067995 8.736099 9.395359 8.003599 7.308640 27 C 9.520559 8.861601 9.639455 8.761735 7.419378 28 H 6.114805 5.642295 5.746066 6.960412 6.194827 29 H 8.161367 7.272078 7.971172 8.121806 6.429351 30 H 4.158508 3.947272 4.377201 3.840223 3.409237 31 H 9.772161 9.622293 10.190442 8.599855 8.285638 32 H 9.239632 8.848259 9.577384 8.070493 7.241104 33 H 9.649390 9.067407 9.759577 8.993458 7.829910 34 H 7.677209 7.658152 8.080504 6.745789 6.697462 35 H 7.245921 7.335217 7.790583 5.957687 6.142832 36 H 7.965078 7.153210 7.607827 8.437120 7.007840 37 H 3.780052 3.754358 3.701713 4.481178 4.430475 38 H 10.531750 9.780866 10.619711 9.751718 8.232642 39 O 5.234401 4.580741 5.430446 4.401980 2.825182 40 H 5.257099 4.519124 5.373193 4.598830 2.890095 41 O 4.479547 5.184238 5.352637 2.685263 4.402819 42 H 5.331793 6.067141 6.245194 3.411322 5.158616 21 22 23 24 25 21 H 0.000000 22 H 4.281357 0.000000 23 H 2.472399 2.473053 0.000000 24 H 9.869886 8.061151 9.752189 0.000000 25 H 9.697203 7.785707 9.386823 1.749669 0.000000 26 C 9.783250 9.225961 10.318325 2.893660 3.414495 27 C 10.296963 9.185959 10.491791 2.168770 2.209516 28 H 6.518265 5.704665 5.890669 7.444053 6.159605 29 H 8.893138 7.387688 8.580269 3.776866 2.193691 30 H 4.924987 4.601280 5.251402 5.134418 4.871533 31 H 10.413101 10.157591 11.103751 3.897545 4.293716 32 H 10.000467 9.345515 10.550791 2.766128 3.815538 33 H 10.365163 9.378508 10.546974 3.046043 2.437545 34 H 8.263573 8.227825 8.921717 4.082646 3.853398 35 H 7.876407 8.018738 8.753003 4.059362 4.516823 36 H 8.535138 7.135980 7.933512 6.124644 4.527295 37 H 4.261124 4.216373 4.136797 7.049503 6.283172 38 H 11.332509 10.059055 11.477447 2.416752 2.701301 39 O 6.181050 5.174568 6.475018 5.641743 6.509427 40 H 6.196784 5.055524 6.371484 6.443842 7.302645 41 O 5.061553 6.143238 6.395454 7.217207 7.922390 42 H 5.857009 7.015604 7.289010 7.126342 7.944237 26 27 28 29 30 26 C 0.000000 27 C 1.528455 0.000000 28 H 7.649876 7.274908 0.000000 29 H 4.256675 3.328347 4.273459 0.000000 30 H 5.096654 5.401236 4.274974 4.289757 0.000000 31 H 1.091036 2.186700 8.220958 4.901881 5.856584 32 H 1.093903 2.156983 8.405753 5.040235 5.449175 33 H 2.148073 1.093656 6.766526 2.815951 5.492015 34 H 2.171180 2.808460 5.934861 3.512297 3.732305 35 H 2.202204 3.417716 6.976279 4.787849 3.653140 36 H 6.502160 5.728787 2.472820 2.450493 4.933592 37 H 7.078246 7.134414 2.482226 4.941836 2.452022 38 H 2.188036 1.091012 8.231961 4.116994 6.439608 39 O 6.391850 6.936523 8.131136 7.259712 4.178460 40 H 7.336986 7.843816 8.672523 8.050267 4.885964 41 O 6.854436 7.816878 8.389090 8.175989 4.302553 42 H 6.478950 7.578235 8.843636 8.293244 4.677090 31 32 33 34 35 31 H 0.000000 32 H 1.761631 0.000000 33 H 2.473042 3.050821 0.000000 34 H 2.460862 3.063230 2.645997 0.000000 35 H 2.655821 2.460331 3.782559 1.768260 0.000000 36 H 7.034683 7.345160 5.066110 5.191440 6.565919 37 H 7.725026 7.631322 6.917391 5.337423 5.789102 38 H 2.590504 2.487349 1.761977 3.828010 4.302318 39 O 7.293013 5.963694 7.630814 6.344416 5.119547 40 H 8.243675 6.883542 8.543410 7.283009 6.068712 41 O 7.471548 6.583194 8.337720 6.290029 4.918227 42 H 7.004256 6.148618 8.133019 6.060773 4.543627 36 37 38 39 40 36 H 0.000000 37 H 4.282906 0.000000 38 H 6.520688 8.186721 0.000000 39 O 8.553001 6.173950 7.619756 0.000000 40 H 9.226926 6.667063 8.502282 0.957710 0.000000 41 O 9.223222 6.071244 8.644037 2.754076 3.092347 42 H 9.510081 6.605855 8.360326 3.195965 3.649647 41 42 41 O 0.000000 42 H 0.960168 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3467663 0.1810783 0.1330195 Leave Link 202 at Wed Feb 28 10:37:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1953.6820450006 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029573121 Hartrees. Nuclear repulsion after empirical dispersion term = 1953.6790876885 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3670 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 412.790 Ang**2 GePol: Cavity volume = 515.241 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158056407 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1953.6632820477 Hartrees. Leave Link 301 at Wed Feb 28 10:37:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43419 LenP2D= 93210. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.37D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 10:37:45 2018, MaxMem= 3087007744 cpu: 34.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 10:37:45 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000107 -0.000080 0.000103 Rot= 1.000000 0.000004 0.000006 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46006814989 Leave Link 401 at Wed Feb 28 10:37:53 2018, MaxMem= 3087007744 cpu: 94.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 7.15D-15 for 2406 714. Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-13 for 1951 1899. E= -1479.02304629422 DIIS: error= 1.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02304629422 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=6.07D-04 OVMax= 8.72D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 E= -1479.02307089744 Delta-E= -0.000024603220 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02307089744 IErMin= 2 ErrMin= 5.16D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 2.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-01 0.900D+00 Coeff: 0.996D-01 0.900D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=3.31D-04 DE=-2.46D-05 OVMax= 4.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.34D-06 CP: 1.00D+00 1.02D+00 E= -1479.02307169643 Delta-E= -0.000000798993 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02307169643 IErMin= 2 ErrMin= 5.16D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-01 0.488D+00 0.550D+00 Coeff: -0.376D-01 0.488D+00 0.550D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.65D-04 DE=-7.99D-07 OVMax= 2.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.34D-07 CP: 1.00D+00 1.07D+00 6.28D-01 E= -1479.02307334265 Delta-E= -0.000001646213 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02307334265 IErMin= 4 ErrMin= 3.98D-06 ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 2.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.348D-01 0.108D+00 0.871D+00 Coeff: -0.132D-01 0.348D-01 0.108D+00 0.871D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=2.39D-05 DE=-1.65D-06 OVMax= 3.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 1.00D+00 1.07D+00 7.03D-01 1.07D+00 E= -1479.02307337105 Delta-E= -0.000000028407 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02307337105 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02-0.214D-01-0.604D-02 0.230D+00 0.799D+00 Coeff: -0.117D-02-0.214D-01-0.604D-02 0.230D+00 0.799D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=5.54D-06 DE=-2.84D-08 OVMax= 1.64D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.59D-08 CP: 1.00D+00 1.07D+00 7.04D-01 1.13D+00 9.02D-01 E= -1479.02307337342 Delta-E= -0.000000002366 Rises=F Damp=F DIIS: error= 7.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02307337342 IErMin= 6 ErrMin= 7.72D-07 ErrMax= 7.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.783D-03-0.148D-01-0.144D-01 0.263D-01 0.406D+00 0.596D+00 Coeff: 0.783D-03-0.148D-01-0.144D-01 0.263D-01 0.406D+00 0.596D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=3.31D-06 DE=-2.37D-09 OVMax= 7.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 1.00D+00 1.07D+00 7.08D-01 1.14D+00 9.61D-01 CP: 8.21D-01 E= -1479.02307337405 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02307337405 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 8.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.167D-02-0.281D-02-0.138D-01 0.287D-01 0.146D+00 Coeff-Com: 0.844D+00 Coeff: 0.256D-03-0.167D-02-0.281D-02-0.138D-01 0.287D-01 0.146D+00 Coeff: 0.844D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=6.95D-07 DE=-6.26D-10 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.77D-09 CP: 1.00D+00 1.07D+00 7.09D-01 1.14D+00 9.80D-01 CP: 8.91D-01 1.04D+00 E= -1479.02307337422 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 7.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02307337422 IErMin= 8 ErrMin= 7.69D-08 ErrMax= 7.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 2.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-04 0.836D-03 0.255D-03-0.913D-02-0.304D-01 0.334D-02 Coeff-Com: 0.382D+00 0.653D+00 Coeff: 0.312D-04 0.836D-03 0.255D-03-0.913D-02-0.304D-01 0.334D-02 Coeff: 0.382D+00 0.653D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=2.88D-07 DE=-1.72D-10 OVMax= 6.87D-07 Error on total polarization charges = 0.00910 SCF Done: E(RM062X) = -1479.02307337 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 KE= 1.473888910132D+03 PE=-7.387234768046D+03 EE= 2.480659502492D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 10:52:20 2018, MaxMem= 3087007744 cpu: 10339.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 10:52:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56155918D+02 Leave Link 801 at Wed Feb 28 10:52:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 10:52:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 10:52:21 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 10:52:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 10:52:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43419 LenP2D= 93210. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Wed Feb 28 10:52:43 2018, MaxMem= 3087007744 cpu: 264.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 10:52:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 10:56:53 2018, MaxMem= 3087007744 cpu: 2990.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.91395824D-01-5.29551413D-02 2.11060071D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002391100 0.001190326 0.000090001 2 6 0.000919758 0.000299000 0.000041354 3 6 0.000764449 0.000012850 0.000227648 4 6 0.000810743 -0.000051818 -0.000210972 5 6 0.000508107 -0.000272190 0.000200306 6 6 0.000538853 -0.000401267 -0.000253882 7 6 0.000390299 -0.000373298 -0.000041091 8 8 -0.001413544 -0.000533485 -0.002457590 9 14 -0.003224677 0.000278101 -0.001201743 10 1 -0.001176378 -0.000552781 0.000020757 11 6 0.001004937 0.000075855 0.001051800 12 6 0.001508622 -0.000403858 0.000785316 13 6 -0.000585689 0.000153565 -0.000210126 14 6 -0.000518034 0.000223137 0.000017959 15 6 -0.000295470 0.000017498 -0.000199882 16 6 -0.000008003 0.000051037 0.000197475 17 6 0.000147366 -0.000114946 -0.000029932 18 6 0.000330470 -0.000114829 0.000195791 19 1 -0.000031139 0.000016832 -0.000002038 20 1 -0.000012762 -0.000000391 -0.000015649 21 1 0.000007045 0.000003948 0.000007319 22 1 0.000017379 -0.000011539 -0.000006306 23 1 0.000034103 -0.000013971 0.000009691 24 1 0.000083097 -0.000026650 0.000074949 25 1 0.000005516 -0.000060504 0.000015479 26 6 0.000654405 -0.000213702 0.000672972 27 6 0.000978030 -0.000628581 0.000570034 28 1 0.000005642 -0.000031902 -0.000005499 29 1 0.000020269 0.000007392 0.000014296 30 1 0.000030235 0.000006352 -0.000014137 31 1 0.000014190 -0.000002459 0.000025329 32 1 0.000026628 -0.000004012 0.000021686 33 1 0.000018202 -0.000014874 0.000016199 34 1 0.000042196 0.000062892 -0.000004204 35 1 0.000077525 -0.000008342 0.000079330 36 1 0.000007508 -0.000020490 0.000005906 37 1 0.000009838 -0.000025403 -0.000012495 38 1 0.000028595 -0.000024016 0.000026946 39 8 0.000445817 -0.001792569 -0.000038537 40 1 -0.001261562 0.001846092 0.000099372 41 8 -0.003178245 0.001453271 0.000384230 42 1 -0.000115421 -0.000000270 -0.000148062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003224677 RMS 0.000703042 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 10:56:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 300 Point Number: 42 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.025209 -0.384075 -1.067778 2 6 1.980101 -0.535048 0.756686 3 6 3.105680 -0.605981 1.573785 4 6 0.717845 -0.516398 1.358091 5 6 2.974687 -0.640812 2.955931 6 6 0.586283 -0.562110 2.738146 7 6 1.716589 -0.615490 3.541889 8 8 -0.864348 -0.450026 -1.598213 9 14 -2.148684 0.528450 -1.483215 10 1 0.023473 -0.040052 -1.653778 11 6 2.024791 -2.142081 -1.687281 12 6 3.779382 -0.083557 -1.584765 13 6 -2.623237 0.998332 0.249005 14 6 -3.542609 0.236928 0.975427 15 6 -2.054819 2.115588 0.868572 16 6 -3.893006 0.586158 2.272397 17 6 -2.401567 2.469064 2.165432 18 6 -3.325914 1.706043 2.866288 19 1 -4.000174 -0.629644 0.512698 20 1 -1.332106 2.719207 0.329741 21 1 -4.613634 -0.009898 2.818287 22 1 -1.953826 3.339618 2.628060 23 1 -3.603698 1.983900 3.875434 24 1 3.737880 0.639423 -2.401411 25 1 4.377170 0.370186 -0.795123 26 6 3.158927 -2.178543 -2.713102 27 6 4.329843 -1.422908 -2.085291 28 1 1.619320 -0.636393 4.619837 29 1 4.097501 -0.627753 1.138315 30 1 -0.170560 -0.459480 0.741637 31 1 3.426084 -3.202531 -2.978498 32 1 2.846323 -1.672388 -3.631094 33 1 4.713173 -2.002591 -1.240833 34 1 2.227650 -2.827273 -0.862185 35 1 1.051936 -2.390155 -2.108526 36 1 3.860746 -0.686942 3.576625 37 1 -0.401397 -0.541308 3.181397 38 1 5.153149 -1.281259 -2.787010 39 8 -1.765702 1.878402 -2.332343 40 1 -2.402286 2.593653 -2.351974 41 8 -3.408614 -0.318435 -2.088041 42 1 -3.200242 -0.940793 -2.788879 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10923 NET REACTION COORDINATE UP TO THIS POINT = 4.67287 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. Point Number 43 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 10:56:54 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.027476 -0.382978 -1.067639 2 6 0 1.982319 -0.534318 0.756775 3 6 0 3.107512 -0.605878 1.574306 4 6 0 0.719804 -0.516452 1.357564 5 6 0 2.975917 -0.641473 2.956368 6 6 0 0.587574 -0.563067 2.737511 7 6 0 1.717544 -0.616474 3.541743 8 8 0 -0.868499 -0.451321 -1.602769 9 14 0 -2.152211 0.528696 -1.484388 10 1 0 0.016761 -0.043397 -1.657456 11 6 0 2.027135 -2.141766 -1.684927 12 6 0 3.782813 -0.084570 -1.583000 13 6 0 -2.624707 0.998675 0.248524 14 6 0 -3.543917 0.237492 0.975473 15 6 0 -2.055586 2.115627 0.868067 16 6 0 -3.893062 0.586307 2.272886 17 6 0 -2.401229 2.468792 2.165343 18 6 0 -3.325111 1.705762 2.866774 19 1 0 -4.002229 -0.628699 0.512784 20 1 0 -1.332882 2.719143 0.329081 21 1 0 -4.613402 -0.009777 2.819097 22 1 0 -1.952817 3.339062 2.627827 23 1 0 -3.601816 1.983232 3.876308 24 1 0 3.743189 0.639019 -2.398990 25 1 0 4.380110 0.367856 -0.792414 26 6 0 3.160516 -2.179031 -2.711450 27 6 0 4.332163 -1.424293 -2.083909 28 1 0 1.619757 -0.638000 4.619615 29 1 0 4.099497 -0.627375 1.139242 30 1 0 -0.168334 -0.459204 0.740650 31 1 0 3.426893 -3.203155 -2.977032 32 1 0 2.847897 -1.672554 -3.629241 33 1 0 4.715216 -2.004340 -1.239594 34 1 0 2.230878 -2.825764 -0.859316 35 1 0 1.054277 -2.390812 -2.105068 36 1 0 3.861708 -0.687998 3.577401 37 1 0 -0.400313 -0.542815 3.180330 38 1 0 5.155437 -1.283038 -2.785720 39 8 0 -1.767566 1.877474 -2.333166 40 1 0 -2.397165 2.604112 -2.340616 41 8 0 -3.414432 -0.316052 -2.087314 42 1 0 -3.209068 -0.935156 -2.793457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831237 0.000000 3 C 2.862872 1.392672 0.000000 4 C 2.758520 1.398289 2.399192 0.000000 5 C 4.142342 2.415974 1.388769 2.768006 0.000000 6 C 4.072458 2.422696 2.775782 1.387051 2.399631 7 C 4.625687 2.798733 2.408927 2.403358 1.388089 8 O 2.945795 3.701555 5.091794 3.360137 5.966694 9 Si 4.298211 4.821530 6.189310 4.173427 6.883845 10 H 2.122775 3.151656 4.507041 3.131836 5.513772 11 C 1.863969 2.923663 3.761485 3.688836 4.969174 12 C 1.853606 2.986402 3.270532 4.267958 4.644038 13 C 5.028325 4.881913 6.098411 3.835535 6.433467 14 C 5.966549 5.584157 6.731373 4.346693 6.870573 15 C 5.163466 4.831074 5.879026 3.856195 6.105623 16 C 6.866687 6.170454 7.135639 4.830365 7.011239 17 C 6.180469 5.497111 6.336335 4.393750 6.262042 18 C 6.963665 6.135053 6.956492 4.855645 6.724619 19 H 6.238225 5.990264 7.188585 4.798317 7.393632 20 H 4.781839 4.664600 5.685371 3.967414 6.063178 21 H 7.703716 6.930501 7.843299 5.553006 7.616800 22 H 6.584283 5.830027 6.502260 4.860192 6.343897 23 H 7.856875 6.874017 7.551012 5.591859 7.141564 24 H 2.400135 3.799505 4.212000 4.958596 5.559518 25 H 2.484831 2.993877 2.858151 4.336156 4.128422 26 C 2.685461 4.015197 4.565668 5.027735 5.875570 27 C 2.725569 3.792533 3.943617 5.071198 5.277936 28 H 5.707550 3.881203 3.389447 3.386099 2.146060 29 H 3.036992 2.153458 1.083411 3.388554 2.136488 30 H 2.845576 2.152026 3.383439 1.082889 3.850837 31 H 3.682058 4.811527 5.250003 5.773684 6.478490 32 H 2.982935 4.613235 5.318092 5.543787 6.667066 33 H 3.143617 3.689875 3.529652 4.992230 4.742222 34 H 2.460076 2.815005 3.408650 3.539890 4.459333 35 H 2.460644 3.535248 4.575976 3.951572 5.689554 36 H 5.003383 3.392883 2.141949 3.850801 1.082807 37 H 4.895400 3.398622 3.858513 2.139587 3.385089 38 H 3.680496 4.814408 4.864399 6.117949 6.175232 39 O 4.594948 5.424585 6.723226 5.053650 7.538230 40 H 5.488226 6.214777 7.478778 5.755862 8.213518 41 O 5.537019 6.104212 7.485132 5.385095 8.147465 42 H 5.541186 6.302010 7.686675 5.730822 8.449899 6 7 8 9 10 6 C 0.000000 7 C 1.387975 0.000000 8 O 4.579374 5.760287 0.000000 9 Si 5.150029 6.445806 1.619371 0.000000 10 H 4.462244 5.500251 0.976257 2.249818 0.000000 11 C 4.911475 5.453480 3.353961 4.963720 2.906116 12 C 5.394935 5.550789 4.665791 5.967440 3.767013 13 C 4.353486 5.684113 2.934968 1.856641 3.419945 14 C 4.562334 5.915909 3.778843 2.841225 4.437301 15 C 4.201966 5.371167 3.755453 2.839319 3.915900 16 C 4.648982 5.876698 5.024475 4.141375 5.579501 17 C 4.295636 5.327066 5.007493 4.140836 5.174124 18 C 4.524754 5.592561 5.537578 4.657659 5.890359 19 H 5.100981 6.472291 3.785141 2.958179 4.604867 20 H 4.501287 5.545506 3.741596 2.959397 3.660532 21 H 5.230959 6.400873 5.811381 4.986721 6.440424 22 H 4.657492 5.472939 5.782793 4.984800 5.803785 23 H 5.033039 5.930092 6.589261 5.740565 6.915480 24 H 6.147078 6.400923 4.805255 5.966943 3.860289 25 H 5.264059 5.181031 5.373604 6.570838 4.467241 26 C 6.238793 6.605012 4.521850 6.087901 3.943987 27 C 6.165205 6.255939 5.312726 6.798581 4.550981 28 H 2.147867 1.082513 6.704054 7.269648 6.505750 29 H 3.859042 3.383169 5.677201 6.877775 4.983100 30 H 2.137671 3.380443 2.445794 3.140463 2.440916 31 H 6.905635 7.218533 5.283142 6.876126 4.832634 32 H 6.846572 7.335940 4.405633 5.869155 3.815419 33 H 5.910335 5.811489 5.807034 7.323780 5.108365 34 H 4.556030 4.951141 3.974525 5.554691 3.644298 35 H 5.197022 5.956063 2.776869 4.380678 2.605216 36 H 3.382451 2.145653 7.018906 7.954199 6.527087 37 H 1.082783 2.149736 4.806829 5.096751 4.881347 38 H 7.203458 7.231888 6.195073 7.640521 5.405153 39 O 6.100384 7.271887 2.600978 1.639383 2.707425 40 H 6.687829 7.867983 3.495268 2.258424 3.647334 41 O 6.273436 7.623235 2.595160 1.634111 3.468746 42 H 6.718969 8.031677 2.670224 2.230128 3.534361 11 12 13 14 15 11 C 0.000000 12 C 2.706446 0.000000 13 C 5.936348 6.751608 0.000000 14 C 6.616284 7.767270 1.397427 0.000000 15 C 6.427424 6.703395 1.398325 2.398761 0.000000 16 C 7.625969 8.616089 2.424214 1.388112 2.772842 17 C 7.462723 7.668906 2.425981 2.774929 1.388208 18 C 8.010493 8.574868 2.801031 2.404312 2.403022 19 H 6.593370 8.080549 2.148429 1.083705 3.383337 20 H 6.242946 6.138990 2.152978 3.386015 1.084915 21 H 8.302309 9.480531 3.402900 2.145667 3.855681 22 H 8.029903 7.896187 3.404399 3.857670 2.145719 23 H 8.923454 9.413427 3.883930 3.386120 3.384947 24 H 3.344771 1.091325 6.905706 8.040532 6.817612 25 H 3.554050 1.089256 7.109777 8.119890 6.872414 26 C 1.529605 2.459150 7.233814 8.023865 7.646225 27 C 2.446857 1.532173 7.727163 8.611271 7.877089 28 H 6.494192 6.592233 6.308773 6.380423 5.929985 29 H 3.816281 2.793837 6.975122 7.693933 6.744082 30 H 3.678930 4.599051 2.898511 3.454720 3.194951 31 H 2.180689 3.434469 8.042477 8.720811 8.551714 32 H 2.161982 2.753700 7.219551 8.105983 7.656386 33 H 2.728184 2.161670 8.068895 8.840001 8.201227 34 H 1.091329 3.232084 6.279358 6.789569 6.765720 35 H 1.088574 3.610570 5.528376 6.127080 6.230471 36 H 5.759445 5.196162 7.483306 7.903787 7.086267 37 H 5.667440 6.355930 3.989938 3.918229 3.892788 38 H 3.425702 2.183336 8.656990 9.598820 8.769261 39 O 5.565452 5.934567 2.858689 4.097811 3.222975 40 H 6.521327 6.781970 3.054971 4.232301 3.263578 41 O 5.753764 7.218605 2.794335 3.115098 4.061255 42 H 5.486581 7.146685 3.651689 3.961321 4.903525 16 17 18 19 20 16 C 0.000000 17 C 2.404346 0.000000 18 C 1.388687 1.388445 0.000000 19 H 2.141522 3.858575 3.383706 0.000000 20 H 3.857705 2.139136 3.381687 4.285698 0.000000 21 H 1.082844 3.385913 2.145935 2.464889 4.940546 22 H 3.386473 1.082744 2.146616 4.941319 2.460255 23 H 2.146436 2.145828 1.082919 4.277360 4.274628 24 H 8.952181 7.869884 8.878462 8.371203 6.126645 25 H 8.825483 7.690826 8.634239 8.541678 6.278899 26 C 9.068829 8.736039 9.395295 8.006506 7.309416 27 C 9.522526 8.862890 9.640558 8.765721 7.421814 28 H 6.115328 5.643043 5.746076 6.962246 6.196545 29 H 8.163282 7.273140 7.971995 8.125910 6.431663 30 H 4.161062 3.948257 4.378667 3.844398 3.409905 31 H 9.772584 9.621955 10.190049 8.602238 8.286100 32 H 9.240026 8.847671 9.576913 8.072808 7.241148 33 H 9.651498 9.068974 9.760839 8.997614 7.832721 34 H 7.678252 7.657499 8.080067 6.749917 6.697661 35 H 7.246094 7.334350 7.789748 5.960406 6.142902 36 H 7.966309 7.154272 7.608248 8.440195 7.010275 37 H 3.781225 3.755481 3.702547 4.482965 4.431667 38 H 10.533721 9.782252 10.620890 9.755569 8.235151 39 O 5.234554 4.581241 5.430912 4.401596 2.825760 40 H 5.252965 4.507993 5.365168 4.600998 2.876319 41 O 4.478245 5.183341 5.351513 2.683982 4.402752 42 H 5.333904 6.068704 6.247090 3.413832 5.159867 21 22 23 24 25 21 H 0.000000 22 H 4.281357 0.000000 23 H 2.472465 2.473091 0.000000 24 H 9.873296 8.062482 9.753737 0.000000 25 H 9.698910 7.786660 9.387094 1.749367 0.000000 26 C 9.783987 9.225151 10.317564 2.894572 3.414197 27 C 10.298711 9.186457 10.492065 2.168738 2.209538 28 H 6.518343 5.705044 5.889668 7.443156 6.158032 29 H 8.894827 7.387761 8.580036 3.774890 2.191009 30 H 4.927530 4.601374 5.252299 5.134535 4.870591 31 H 10.413410 10.156590 11.102686 3.898266 4.293401 32 H 10.000843 9.344199 10.549732 2.767388 3.815565 33 H 10.366984 9.379315 10.547332 3.045715 2.437125 34 H 8.264664 8.226089 8.920364 4.081960 3.850049 35 H 7.876504 8.017130 8.751476 4.061590 4.516023 36 H 8.535953 7.136358 7.932780 6.123094 4.525357 37 H 4.262010 4.217167 4.137018 7.049408 6.282074 38 H 11.334256 10.059700 11.477831 2.416259 2.701824 39 O 6.181125 5.175134 6.475587 5.648586 6.515120 40 H 6.194090 5.042125 6.362925 6.447398 7.302686 41 O 5.060059 6.142372 6.394263 7.227783 7.930912 42 H 5.859116 7.016939 7.290885 7.139154 7.955981 26 27 28 29 30 26 C 0.000000 27 C 1.528460 0.000000 28 H 7.648087 7.274108 0.000000 29 H 4.256424 3.328350 4.273432 0.000000 30 H 5.094708 5.400371 4.274998 4.289702 0.000000 31 H 1.091018 2.186671 8.219173 4.902117 5.854578 32 H 1.093888 2.157018 8.403705 5.039576 5.446634 33 H 2.148015 1.093641 6.766025 2.816736 5.491619 34 H 2.170919 2.806981 5.931144 3.509826 3.730511 35 H 2.201997 3.417475 6.972337 4.786295 3.650205 36 H 6.501115 5.728342 2.472864 2.450478 4.933634 37 H 7.076000 7.133411 2.482194 4.941810 2.452110 38 H 2.188156 1.090996 8.231410 4.117066 6.438674 39 O 6.394086 6.940497 8.132819 7.263217 4.179229 40 H 7.341920 7.847152 8.665551 8.047269 4.883215 41 O 6.862229 7.825467 8.392235 8.183319 4.307554 42 H 6.490421 7.590315 8.852090 8.305178 4.686417 31 32 33 34 35 31 H 0.000000 32 H 1.761633 0.000000 33 H 2.472979 3.050799 0.000000 34 H 2.461219 3.063183 2.644104 0.000000 35 H 2.655095 2.460908 3.781650 1.767901 0.000000 36 H 7.033895 7.343899 5.066032 5.187881 6.562904 37 H 7.722566 7.628724 6.916677 5.334207 5.785012 38 H 2.590620 2.487567 1.761981 3.826758 4.302320 39 O 7.294502 5.965318 7.634844 6.346671 5.121825 40 H 8.249183 6.889202 8.546112 7.286740 6.075952 41 O 7.478683 6.590478 8.346264 6.298901 4.926896 42 H 7.015234 6.158662 8.145669 6.075222 4.557294 36 37 38 39 40 36 H 0.000000 37 H 4.282939 0.000000 38 H 6.520516 8.185844 0.000000 39 O 8.556003 6.174611 7.623753 0.000000 40 H 9.221410 6.661187 8.505871 0.961484 0.000000 41 O 9.228735 6.073253 8.652484 2.753936 3.102636 42 H 9.520756 6.612803 8.371740 3.193851 3.659326 41 42 41 O 0.000000 42 H 0.961303 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3466514 0.1809081 0.1329099 Leave Link 202 at Wed Feb 28 10:56:54 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1953.2104619602 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029562081 Hartrees. Nuclear repulsion after empirical dispersion term = 1953.2075057521 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3669 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.54D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 412.919 Ang**2 GePol: Cavity volume = 515.393 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158060451 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1953.1916997069 Hartrees. Leave Link 301 at Wed Feb 28 10:56:54 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43415 LenP2D= 93198. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.37D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 10:56:57 2018, MaxMem= 3087007744 cpu: 33.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 10:56:58 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000082 0.000012 0.000113 Rot= 1.000000 -0.000014 0.000008 0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46019946076 Leave Link 401 at Wed Feb 28 10:57:06 2018, MaxMem= 3087007744 cpu: 94.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 1.28D-14 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 6.65D-15 for 2029 1789. Iteration 1 A^-1*A deviation from unit magnitude is 1.19D-14 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-13 for 1906 1899. E= -1479.02320322614 DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02320322614 IErMin= 1 ErrMin= 2.55D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-05 BMatP= 5.96D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.68D-03 OVMax= 1.70D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 1.00D+00 E= -1479.02326451917 Delta-E= -0.000061293024 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02326451917 IErMin= 2 ErrMin= 5.19D-05 ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-06 BMatP= 5.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-01 0.103D+01 Coeff: -0.287D-01 0.103D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=5.20D-04 DE=-6.13D-05 OVMax= 5.51D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 1.00D+00 1.11D+00 E= -1479.02326626474 Delta-E= -0.000001745572 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02326626474 IErMin= 2 ErrMin= 5.19D-05 ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 3.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-01 0.550D+00 0.518D+00 Coeff: -0.684D-01 0.550D+00 0.518D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=1.80D-04 DE=-1.75D-06 OVMax= 2.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.12D+00 6.74D-01 E= -1479.02326856009 Delta-E= -0.000002295349 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02326856009 IErMin= 4 ErrMin= 6.85D-06 ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 3.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.908D-02 0.974D-01 0.905D+00 Coeff: -0.115D-01 0.908D-02 0.974D-01 0.905D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=3.89D-05 DE=-2.30D-06 OVMax= 6.59D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.30D-07 CP: 1.00D+00 1.13D+00 7.54D-01 1.02D+00 E= -1479.02326862199 Delta-E= -0.000000061906 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02326862199 IErMin= 5 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 5.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.346D-01-0.112D-01 0.221D+00 0.823D+00 Coeff: 0.147D-02-0.346D-01-0.112D-01 0.221D+00 0.823D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.21D-05 DE=-6.19D-08 OVMax= 2.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.13D+00 7.73D-01 1.10D+00 9.11D-01 E= -1479.02326862706 Delta-E= -0.000000005069 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02326862706 IErMin= 6 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 4.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02-0.176D-01-0.141D-01 0.264D-01 0.408D+00 0.596D+00 Coeff: 0.168D-02-0.176D-01-0.141D-01 0.264D-01 0.408D+00 0.596D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=3.52D-06 DE=-5.07D-09 OVMax= 9.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.66D-08 CP: 1.00D+00 1.13D+00 7.75D-01 1.10D+00 9.64D-01 CP: 8.31D-01 E= -1479.02326862834 Delta-E= -0.000000001281 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02326862834 IErMin= 7 ErrMin= 2.60D-07 ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03 0.225D-04-0.211D-02-0.211D-01 0.579D-02 0.143D+00 Coeff-Com: 0.874D+00 Coeff: 0.171D-03 0.225D-04-0.211D-02-0.211D-01 0.579D-02 0.143D+00 Coeff: 0.874D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.02D-06 DE=-1.28D-09 OVMax= 2.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.13D+00 7.75D-01 1.10D+00 9.85D-01 CP: 8.94D-01 9.74D-01 E= -1479.02326862841 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02326862841 IErMin= 8 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 5.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-04 0.180D-02 0.340D-03-0.132D-01-0.370D-01 0.127D-01 Coeff-Com: 0.431D+00 0.605D+00 Coeff: -0.874D-04 0.180D-02 0.340D-03-0.132D-01-0.370D-01 0.127D-01 Coeff: 0.431D+00 0.605D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.92D-09 MaxDP=4.70D-07 DE=-6.50D-11 OVMax= 1.06D-06 Error on total polarization charges = 0.00910 SCF Done: E(RM062X) = -1479.02326863 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0035 KE= 1.473883503105D+03 PE=-7.386286167799D+03 EE= 2.480187696358D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 11:11:40 2018, MaxMem= 3087007744 cpu: 10419.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 11:11:40 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56428879D+02 Leave Link 801 at Wed Feb 28 11:11:40 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 11:11:40 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 11:11:40 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 11:11:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 11:11:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43415 LenP2D= 93198. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 11:12:03 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 11:12:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 11:16:13 2018, MaxMem= 3087007744 cpu: 2995.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.83498089D-01-4.21780239D-02 2.16032567D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002319589 0.001155717 0.000104288 2 6 0.000877397 0.000290929 0.000046718 3 6 0.000759144 0.000039794 0.000228893 4 6 0.000799634 -0.000019019 -0.000202100 5 6 0.000494620 -0.000270449 0.000197670 6 6 0.000523861 -0.000384618 -0.000243718 7 6 0.000383681 -0.000409520 -0.000040247 8 8 -0.003625950 -0.001428481 -0.002213614 9 14 -0.003186250 0.000018087 -0.001020710 10 1 0.000899986 0.000449975 -0.000146580 11 6 0.001037202 0.000152495 0.000943598 12 6 0.001388582 -0.000455914 0.000752621 13 6 -0.000552453 0.000109665 -0.000182093 14 6 -0.000498575 0.000214179 0.000005991 15 6 -0.000282002 -0.000012285 -0.000210228 16 6 -0.000008343 0.000055575 0.000178325 17 6 0.000158248 -0.000116375 -0.000058088 18 6 0.000337779 -0.000117546 0.000172795 19 1 -0.000028777 0.000012988 0.000003819 20 1 -0.000003203 -0.000002666 -0.000003347 21 1 0.000001395 0.000001375 0.000013786 22 1 0.000017747 -0.000006902 0.000000327 23 1 0.000028779 -0.000010190 0.000014738 24 1 0.000075236 0.000031915 -0.000007767 25 1 0.000070131 -0.000034212 0.000064259 26 6 0.000693478 -0.000214512 0.000696185 27 6 0.000955799 -0.000590419 0.000601872 28 1 0.000004907 -0.000028237 0.000005611 29 1 0.000026468 0.000001463 0.000020880 30 1 0.000028020 0.000005199 -0.000011025 31 1 0.000015292 -0.000018478 0.000019773 32 1 0.000015738 0.000000054 0.000013411 33 1 0.000025580 -0.000025803 0.000015009 34 1 0.000070866 -0.000016151 0.000089433 35 1 -0.000047969 -0.000047893 0.000008067 36 1 0.000009294 -0.000015864 0.000015137 37 1 0.000010017 -0.000022242 -0.000009502 38 1 0.000033082 -0.000032128 0.000017710 39 8 -0.001900093 0.001623203 -0.000349251 40 1 0.001246552 -0.001276387 0.000207359 41 8 -0.002821038 0.000653806 -0.000456146 42 1 -0.000353450 0.000739875 0.000716140 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625950 RMS 0.000745978 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 11:16:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 300 Point Number: 43 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.027476 -0.382978 -1.067639 2 6 1.982319 -0.534318 0.756775 3 6 3.107512 -0.605878 1.574306 4 6 0.719804 -0.516452 1.357564 5 6 2.975917 -0.641473 2.956368 6 6 0.587574 -0.563067 2.737511 7 6 1.717544 -0.616474 3.541743 8 8 -0.868499 -0.451321 -1.602769 9 14 -2.152211 0.528696 -1.484388 10 1 0.016761 -0.043397 -1.657456 11 6 2.027135 -2.141766 -1.684927 12 6 3.782813 -0.084570 -1.583000 13 6 -2.624707 0.998675 0.248524 14 6 -3.543917 0.237492 0.975473 15 6 -2.055586 2.115627 0.868067 16 6 -3.893062 0.586307 2.272886 17 6 -2.401229 2.468792 2.165343 18 6 -3.325111 1.705762 2.866774 19 1 -4.002229 -0.628699 0.512784 20 1 -1.332882 2.719143 0.329081 21 1 -4.613402 -0.009777 2.819097 22 1 -1.952817 3.339062 2.627827 23 1 -3.601816 1.983232 3.876308 24 1 3.743189 0.639019 -2.398990 25 1 4.380110 0.367856 -0.792414 26 6 3.160516 -2.179031 -2.711450 27 6 4.332163 -1.424293 -2.083909 28 1 1.619757 -0.638000 4.619615 29 1 4.099497 -0.627375 1.139242 30 1 -0.168334 -0.459204 0.740650 31 1 3.426893 -3.203155 -2.977032 32 1 2.847897 -1.672554 -3.629241 33 1 4.715216 -2.004340 -1.239594 34 1 2.230878 -2.825764 -0.859316 35 1 1.054277 -2.390812 -2.105068 36 1 3.861708 -0.687998 3.577401 37 1 -0.400313 -0.542815 3.180330 38 1 5.155437 -1.283038 -2.785720 39 8 -1.767566 1.877474 -2.333166 40 1 -2.397165 2.604112 -2.340616 41 8 -3.414432 -0.316052 -2.087314 42 1 -3.209068 -0.935156 -2.793457 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11007 NET REACTION COORDINATE UP TO THIS POINT = 4.78294 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. Point Number 44 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 11:16:13 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.029744 -0.381837 -1.067534 2 6 0 1.984636 -0.533496 0.756877 3 6 0 3.109485 -0.605723 1.574872 4 6 0 0.721873 -0.516461 1.357031 5 6 0 2.977243 -0.642134 2.956855 6 6 0 0.588970 -0.564037 2.736884 7 6 0 1.718579 -0.617517 3.541632 8 8 0 -0.874019 -0.453663 -1.607234 9 14 0 -2.155791 0.528853 -1.485608 10 1 0 0.013031 -0.045747 -1.660255 11 6 0 2.029606 -2.141504 -1.682587 12 6 0 3.786305 -0.085544 -1.581303 13 6 0 -2.626153 0.998958 0.248018 14 6 0 -3.545185 0.237993 0.975479 15 6 0 -2.056294 2.115572 0.867504 16 6 0 -3.893091 0.586409 2.273327 17 6 0 -2.400830 2.468466 2.165171 18 6 0 -3.324269 1.705446 2.867178 19 1 0 -4.004012 -0.627999 0.512948 20 1 0 -1.333499 2.718932 0.328457 21 1 0 -4.613205 -0.009661 2.819859 22 1 0 -1.951903 3.338528 2.627567 23 1 0 -3.600230 1.982735 3.876970 24 1 0 3.748132 0.638466 -2.397069 25 1 0 4.383172 0.365986 -0.789925 26 6 0 3.162346 -2.179585 -2.709680 27 6 0 4.334650 -1.425741 -2.082391 28 1 0 1.620215 -0.639329 4.619462 29 1 0 4.101603 -0.627101 1.140202 30 1 0 -0.166172 -0.458945 0.739856 31 1 0 3.427780 -3.203876 -2.975653 32 1 0 2.849489 -1.672775 -3.627290 33 1 0 4.717472 -2.006129 -1.238282 34 1 0 2.234065 -2.824507 -0.856290 35 1 0 1.056557 -2.391744 -2.102097 36 1 0 3.862715 -0.688818 3.578303 37 1 0 -0.399126 -0.544078 3.179320 38 1 0 5.157677 -1.284762 -2.784531 39 8 0 -1.769097 1.878341 -2.333329 40 1 0 -2.394350 2.605650 -2.336104 41 8 0 -3.420360 -0.313273 -2.087333 42 1 0 -3.216734 -0.934275 -2.788829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831259 0.000000 3 C 2.863263 1.392702 0.000000 4 C 2.758109 1.398230 2.399190 0.000000 5 C 4.142610 2.415984 1.388773 2.768018 0.000000 6 C 4.072177 2.422653 2.775788 1.387055 2.399653 7 C 4.625665 2.798697 2.408921 2.403355 1.388094 8 O 2.954365 3.710432 5.100708 3.367148 5.974835 9 Si 4.303818 4.827056 6.194912 4.177826 6.888740 10 H 2.128711 3.157159 4.513054 3.134971 5.519053 11 C 1.864059 2.922105 3.759762 3.686490 4.966946 12 C 1.853983 2.985591 3.269574 4.267345 4.643194 13 C 5.031367 4.885359 6.101892 3.838709 6.436539 14 C 5.969751 5.587657 6.734669 4.350008 6.873322 15 C 5.164992 4.833107 5.881419 3.858166 6.107932 16 C 6.868685 6.172641 7.137583 4.832579 7.012705 17 C 6.180987 5.497944 6.337401 4.394787 6.263088 18 C 6.964493 6.136017 6.957351 4.856818 6.725194 19 H 6.242175 5.994360 7.192359 4.801970 7.396676 20 H 4.782779 4.666032 5.687441 3.968663 6.065290 21 H 7.705785 6.932663 7.845076 5.555157 7.617985 22 H 6.583951 5.829957 6.502532 4.860482 6.344335 23 H 7.857222 6.874383 7.551162 5.592554 7.141408 24 H 2.400320 3.798787 4.210961 4.958363 5.558661 25 H 2.484940 2.992430 2.856355 4.335117 4.126900 26 C 2.685391 4.014178 4.564781 5.025935 5.874320 27 C 2.726217 3.792111 3.943227 5.070362 5.277366 28 H 5.707533 3.881181 3.389481 3.386085 2.146112 29 H 3.037573 2.153427 1.083372 3.388485 2.136502 30 H 2.845110 2.152167 3.383596 1.082976 3.850935 31 H 3.682299 4.810963 5.249666 5.772026 6.477666 32 H 2.981753 4.611599 5.316831 5.541414 6.665547 33 H 3.145053 3.690216 3.529957 4.991950 4.742157 34 H 2.460286 2.813051 3.405865 3.537314 4.455911 35 H 2.461126 3.533858 4.574330 3.948958 5.687106 36 H 5.003780 3.392897 2.141960 3.850798 1.082791 37 H 4.895048 3.398627 3.858549 2.139658 3.385111 38 H 3.680667 4.813954 4.864215 6.117121 6.175012 39 O 4.598026 5.427416 6.726453 5.055567 7.540994 40 H 5.486981 6.212591 7.476687 5.753057 8.210818 41 O 5.545118 6.111629 7.492406 5.391014 8.153608 42 H 5.549196 6.307686 7.692261 5.733703 8.453614 6 7 8 9 10 6 C 0.000000 7 C 1.387982 0.000000 8 O 4.585181 5.767082 0.000000 9 Si 5.153403 6.449655 1.619590 0.000000 10 H 4.464881 5.504130 0.977785 2.250435 0.000000 11 C 4.908723 5.450848 3.359393 4.968617 2.908482 12 C 5.394316 5.550040 4.674912 5.974542 3.774310 13 C 4.355964 5.686614 2.936332 1.856798 3.420265 14 C 4.564761 5.918129 3.779408 2.841120 4.437173 15 C 4.203844 5.373119 3.758068 2.839844 3.917011 16 C 4.650515 5.877830 5.025466 4.141391 5.579470 17 C 4.296724 5.327989 5.010093 4.141296 5.175121 18 C 4.525590 5.592974 5.539480 4.657946 5.890832 19 H 5.103477 6.474650 3.784498 2.957779 4.604180 20 H 4.502698 5.547213 3.744780 2.960311 3.662181 21 H 5.232289 6.401714 5.811868 4.986575 6.440092 22 H 4.658111 5.473413 5.785853 4.985384 5.805145 23 H 5.033413 5.929882 6.591264 5.740856 6.916015 24 H 6.146852 6.400371 4.814651 5.974871 3.868077 25 H 5.263011 5.179741 5.383110 6.577882 4.474945 26 C 6.236771 6.603288 4.526194 6.092337 3.946231 27 C 6.164257 6.255133 5.319863 6.804588 4.556202 28 H 2.147844 1.082529 6.710247 7.272878 6.509242 29 H 3.859010 3.383158 5.686413 6.883755 4.989685 30 H 2.137617 3.380441 2.451511 3.144363 2.442003 31 H 6.903671 7.217037 5.285992 6.879663 4.833690 32 H 6.844119 7.333892 4.408103 5.872546 3.816011 33 H 5.909831 5.811125 5.814726 7.330010 5.113993 34 H 4.552688 4.947550 3.980579 5.559848 3.647035 35 H 5.193736 5.952969 2.779959 4.385103 2.605355 36 H 3.382449 2.145634 7.027214 7.959167 6.532695 37 H 1.082812 2.149730 4.810904 5.098883 4.882591 38 H 7.202676 7.231386 6.201460 7.646124 5.409855 39 O 6.101864 7.273813 2.601273 1.639902 2.707605 40 H 6.684484 7.864653 3.493144 2.256843 3.644470 41 O 6.277793 7.628008 2.595007 1.634131 3.470179 42 H 6.719670 8.033205 2.667483 2.228167 3.534762 11 12 13 14 15 11 C 0.000000 12 C 2.706145 0.000000 13 C 5.938504 6.755900 0.000000 14 C 6.618581 7.771265 1.397457 0.000000 15 C 6.428082 6.706529 1.398330 2.398698 0.000000 16 C 7.626867 8.618748 2.424295 1.388107 2.772815 17 C 7.462294 7.670702 2.426046 2.774874 1.388229 18 C 8.010204 8.576531 2.801158 2.404319 2.403052 19 H 6.596637 8.085121 2.148412 1.083697 3.383267 20 H 6.243285 6.142041 2.153075 3.386037 1.084918 21 H 8.303235 9.483025 3.402948 2.145633 3.855658 22 H 8.028735 7.897207 3.404476 3.857624 2.145773 23 H 8.922616 9.414427 3.884062 3.386120 3.385007 24 H 3.345452 1.091385 6.910713 8.045305 6.821338 25 H 3.552974 1.089224 7.113973 8.123538 6.875670 26 C 1.529533 2.459180 7.235872 8.025961 7.647145 27 C 2.446506 1.532286 7.730638 8.614545 7.879527 28 H 6.491529 6.591518 6.310717 6.381980 5.931559 29 H 3.815066 2.792720 6.978736 7.697330 6.746578 30 H 3.677047 4.598834 2.901533 3.458174 3.196403 31 H 2.180721 3.434639 8.044003 8.722393 8.552278 32 H 2.161894 2.753723 7.220722 8.107304 7.656465 33 H 2.727702 2.161800 8.072699 8.843547 8.204064 34 H 1.091359 3.230636 6.281728 6.792203 6.766316 35 H 1.088776 3.611276 5.530123 6.128868 6.230913 36 H 5.757391 5.195316 7.486307 7.906368 7.088562 37 H 5.664684 6.355439 3.991634 3.919979 3.894154 38 H 3.425364 2.183241 8.660239 9.601888 8.771603 39 O 5.568910 5.940108 2.858533 4.097979 3.222435 40 H 6.521805 6.783270 3.051701 4.230461 3.258460 41 O 5.762671 7.227997 2.794026 3.114529 4.060914 42 H 5.495930 7.156886 3.648098 3.956274 4.900710 16 17 18 19 20 16 C 0.000000 17 C 2.404305 0.000000 18 C 1.388691 1.388435 0.000000 19 H 2.141500 3.858514 3.383698 0.000000 20 H 3.857679 2.139029 3.381630 4.285746 0.000000 21 H 1.082849 3.385903 2.145971 2.464811 4.940524 22 H 3.386423 1.082753 2.146569 4.941265 2.460128 23 H 2.146431 2.145868 1.082924 4.277337 4.274576 24 H 8.955647 7.872272 8.880856 8.376627 6.130237 25 H 8.827719 7.692574 8.635577 8.545779 6.282313 26 C 9.069745 8.735988 9.395264 8.009335 7.310155 27 C 9.524535 8.864160 9.641660 8.769577 7.424178 28 H 6.115826 5.643645 5.745989 6.963872 6.197989 29 H 8.165275 7.274251 7.972879 8.129849 6.433910 30 H 4.163439 3.949045 4.379916 3.848258 3.410396 31 H 9.773086 9.621654 10.189714 8.604477 8.286530 32 H 9.240324 8.846939 9.576313 8.074876 7.241023 33 H 9.653727 9.070596 9.762181 9.001685 7.835504 34 H 7.679251 7.656830 8.079590 6.753746 6.697825 35 H 7.246568 7.333809 7.789243 5.963105 6.143205 36 H 7.967540 7.155234 7.608609 8.443074 7.012482 37 H 3.782409 3.756426 3.703276 4.484617 4.432573 38 H 10.535635 9.783522 10.621985 9.759163 8.237453 39 O 5.234665 4.580812 5.430812 4.402031 2.825144 40 H 5.250754 4.503370 5.361834 4.600500 2.870213 41 O 4.477528 5.182790 5.350854 2.683499 4.402873 42 H 5.328730 6.065185 6.242604 3.408129 5.158485 21 22 23 24 25 21 H 0.000000 22 H 4.281341 0.000000 23 H 2.472498 2.473089 0.000000 24 H 9.876658 8.063975 9.755463 0.000000 25 H 9.700848 7.787710 9.387678 1.749409 0.000000 26 C 9.784864 9.224496 10.317040 2.895217 3.414060 27 C 10.300556 9.187095 10.492570 2.168865 2.209776 28 H 6.518479 5.705350 5.888936 7.442613 6.156789 29 H 8.896649 7.388058 8.580174 3.773445 2.188811 30 H 4.929947 4.601423 5.253194 5.134821 4.870038 31 H 10.413856 10.155792 11.101906 3.898843 4.293495 32 H 10.001174 9.342899 10.548723 2.768183 3.815674 33 H 10.368989 9.380336 10.548034 3.045700 2.437152 34 H 8.265745 8.224512 8.919212 4.081493 3.847377 35 H 7.876939 8.016020 8.750485 4.063713 4.515888 36 H 8.536844 7.136750 7.932336 6.122081 4.523815 37 H 4.263013 4.217841 4.137460 7.049416 6.281201 38 H 11.336014 10.060405 11.478374 2.415730 2.702459 39 O 6.181331 5.174558 6.475474 5.655190 6.520715 40 H 6.192506 5.036954 6.359596 6.450087 7.303531 41 O 5.059209 6.141848 6.393506 7.238026 7.939759 42 H 5.853411 7.013843 7.286213 7.150968 7.965228 26 27 28 29 30 26 C 0.000000 27 C 1.528421 0.000000 28 H 7.646363 7.273337 0.000000 29 H 4.256054 3.328249 4.273487 0.000000 30 H 5.093028 5.399738 4.274934 4.289808 0.000000 31 H 1.091040 2.186800 8.217662 4.902455 5.852875 32 H 1.093959 2.157184 8.401669 5.038869 5.444223 33 H 2.147910 1.093582 6.765671 2.817480 5.491519 34 H 2.170871 2.805767 5.927535 3.507459 3.728902 35 H 2.201935 3.417521 6.969077 4.785266 3.647942 36 H 6.500125 5.727934 2.472907 2.450554 4.933716 37 H 7.073845 7.132430 2.482100 4.941807 2.452040 38 H 2.188071 1.090985 8.230998 4.117200 6.437907 39 O 6.397463 6.945190 8.134334 7.266896 4.180519 40 H 7.342677 7.848307 8.661785 8.045669 4.880374 41 O 6.870404 7.834398 8.396119 8.191178 4.313231 42 H 6.499978 7.600263 8.852448 8.312020 4.688654 31 32 33 34 35 31 H 0.000000 32 H 1.761625 0.000000 33 H 2.473128 3.050876 0.000000 34 H 2.461823 3.063279 2.642531 0.000000 35 H 2.654309 2.461247 3.781161 1.768006 0.000000 36 H 7.033422 7.342709 5.066103 5.184523 6.560597 37 H 7.720325 7.626099 6.916095 5.331060 5.781544 38 H 2.590766 2.487675 1.762111 3.825759 4.302361 39 O 7.297194 5.967922 7.639621 6.350097 5.125565 40 H 8.249655 6.889842 8.547030 7.286885 6.077620 41 O 7.486102 6.597781 8.355295 6.308272 4.935894 42 H 7.023927 6.168262 8.155040 6.084315 4.566927 36 37 38 39 40 36 H 0.000000 37 H 4.282922 0.000000 38 H 6.520562 8.184997 0.000000 39 O 8.558913 6.175291 7.628172 0.000000 40 H 9.218709 6.657447 8.507027 0.959128 0.000000 41 O 9.234915 6.076081 8.660981 2.755059 3.103980 42 H 9.524663 6.611351 8.381743 3.195926 3.662287 41 42 41 O 0.000000 42 H 0.958751 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3465182 0.1807284 0.1327980 Leave Link 202 at Wed Feb 28 11:16:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1952.7165295858 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029549544 Hartrees. Nuclear repulsion after empirical dispersion term = 1952.7135746314 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3670 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 413.070 Ang**2 GePol: Cavity volume = 515.584 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158070708 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1952.6977675606 Hartrees. Leave Link 301 at Wed Feb 28 11:16:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43406 LenP2D= 93181. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.38D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 11:16:17 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 11:16:18 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000092 -0.000059 0.000126 Rot= 1.000000 0.000006 0.000002 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46037115521 Leave Link 401 at Wed Feb 28 11:16:27 2018, MaxMem= 3087007744 cpu: 100.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.44D-14 for 356. Iteration 1 A*A^-1 deviation from orthogonality is 8.53D-15 for 1877 414. Iteration 1 A^-1*A deviation from unit magnitude is 1.47D-14 for 356. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-13 for 1906 1899. E= -1479.02343950996 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02343950996 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=9.50D-04 OVMax= 7.40D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 E= -1479.02346005442 Delta-E= -0.000020544459 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02346005442 IErMin= 2 ErrMin= 4.32D-05 ErrMax= 4.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-02 0.993D+00 Coeff: 0.683D-02 0.993D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=2.80D-04 DE=-2.05D-05 OVMax= 3.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.79D-06 CP: 1.00D+00 1.03D+00 E= -1479.02346064473 Delta-E= -0.000000590311 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02346064473 IErMin= 2 ErrMin= 4.32D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.519D+00 0.534D+00 Coeff: -0.527D-01 0.519D+00 0.534D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.35D-04 DE=-5.90D-07 OVMax= 1.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.63D-07 CP: 1.00D+00 1.08D+00 5.78D-01 E= -1479.02346142084 Delta-E= -0.000000776105 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02346142084 IErMin= 4 ErrMin= 3.53D-06 ErrMax= 3.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.215D-01 0.114D+00 0.876D+00 Coeff: -0.124D-01 0.215D-01 0.114D+00 0.876D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=1.96D-05 DE=-7.76D-07 OVMax= 3.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.08D+00 6.42D-01 1.06D+00 E= -1479.02346144287 Delta-E= -0.000000022036 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02346144287 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-03-0.297D-01-0.160D-02 0.275D+00 0.756D+00 Coeff: -0.304D-03-0.297D-01-0.160D-02 0.275D+00 0.756D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.94D-08 MaxDP=6.48D-06 DE=-2.20D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.86D-08 CP: 1.00D+00 1.08D+00 6.52D-01 1.10D+00 8.68D-01 E= -1479.02346144498 Delta-E= -0.000000002105 Rises=F Damp=F DIIS: error= 9.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02346144498 IErMin= 6 ErrMin= 9.22D-07 ErrMax= 9.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.168D-01-0.142D-01 0.296D-01 0.373D+00 0.627D+00 Coeff: 0.128D-02-0.168D-01-0.142D-01 0.296D-01 0.373D+00 0.627D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=4.06D-06 DE=-2.11D-09 OVMax= 4.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.08D+00 6.52D-01 1.11D+00 9.40D-01 CP: 8.42D-01 E= -1479.02346144543 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02346144543 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 6.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.650D-03-0.253D-02-0.187D-01 0.691D-02 0.116D+00 Coeff-Com: 0.899D+00 Coeff: 0.237D-03-0.650D-03-0.253D-02-0.187D-01 0.691D-02 0.116D+00 Coeff: 0.899D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=7.09D-07 DE=-4.55D-10 OVMax= 1.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.67D-09 CP: 1.00D+00 1.08D+00 6.52D-01 1.11D+00 9.58D-01 CP: 9.20D-01 1.04D+00 E= -1479.02346144541 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.02346144543 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-04 0.147D-02 0.225D-03-0.125D-01-0.349D-01-0.660D-02 Coeff-Com: 0.446D+00 0.606D+00 Coeff: -0.209D-04 0.147D-02 0.225D-03-0.125D-01-0.349D-01-0.660D-02 Coeff: 0.446D+00 0.606D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=2.46D-07 DE= 2.36D-11 OVMax= 8.02D-07 Error on total polarization charges = 0.00910 SCF Done: E(RM062X) = -1479.02346145 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0035 KE= 1.473885070026D+03 PE=-7.385286747720D+03 EE= 2.479680448687D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 11:30:54 2018, MaxMem= 3087007744 cpu: 10345.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 11:30:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56500814D+02 Leave Link 801 at Wed Feb 28 11:30:55 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 11:30:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 11:30:55 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 11:30:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 11:30:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43406 LenP2D= 93181. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 11:31:18 2018, MaxMem= 3087007744 cpu: 263.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 11:31:18 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 11:35:27 2018, MaxMem= 3087007744 cpu: 2988.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.88501662D-01-4.41670853D-02 2.25234507D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002201304 0.000972572 0.000159682 2 6 0.000820179 0.000301726 0.000050945 3 6 0.000710716 0.000053696 0.000206861 4 6 0.000744516 0.000009228 -0.000171009 5 6 0.000478107 -0.000263928 0.000185157 6 6 0.000505203 -0.000356237 -0.000218172 7 6 0.000368193 -0.000412534 -0.000035198 8 8 -0.002088869 -0.000757186 -0.002191064 9 14 -0.003012751 0.000279158 -0.001057420 10 1 -0.000393236 -0.000190507 -0.000053929 11 6 0.000860154 0.000099492 0.000823641 12 6 0.001235499 -0.000378056 0.000620218 13 6 -0.000521077 0.000107230 -0.000192110 14 6 -0.000461249 0.000187900 0.000012546 15 6 -0.000238202 -0.000015761 -0.000191037 16 6 -0.000012203 0.000051456 0.000165194 17 6 0.000156425 -0.000118583 -0.000051946 18 6 0.000306815 -0.000106143 0.000152484 19 1 -0.000043965 0.000019910 0.000000703 20 1 -0.000017046 -0.000005125 -0.000019646 21 1 0.000005694 0.000004596 0.000015233 22 1 0.000023744 -0.000013854 -0.000008428 23 1 0.000041558 -0.000013915 0.000014593 24 1 0.000106505 0.000005637 0.000015548 25 1 0.000080224 -0.000033767 0.000062609 26 6 0.000668899 -0.000219909 0.000660788 27 6 0.000900501 -0.000511470 0.000578965 28 1 0.000011699 -0.000039217 -0.000006818 29 1 0.000047409 0.000009427 0.000024874 30 1 0.000052015 0.000009756 -0.000022747 31 1 0.000024442 -0.000007408 0.000039315 32 1 0.000044037 -0.000008687 0.000046475 33 1 0.000048840 -0.000035163 0.000032388 34 1 0.000070507 0.000011863 0.000081137 35 1 0.000050311 -0.000010486 0.000059850 36 1 0.000018969 -0.000022389 0.000017598 37 1 0.000025407 -0.000031372 -0.000022602 38 1 0.000051112 -0.000041220 0.000036898 39 8 -0.000483367 -0.000529214 -0.000142105 40 1 -0.000323797 0.000615260 0.000144364 41 8 -0.003206145 0.002367531 0.001438252 42 1 0.000142919 -0.000984306 -0.001262089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206145 RMS 0.000674501 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 11:35:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 300 Point Number: 44 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.029744 -0.381837 -1.067534 2 6 1.984636 -0.533496 0.756877 3 6 3.109485 -0.605723 1.574872 4 6 0.721873 -0.516461 1.357031 5 6 2.977243 -0.642134 2.956855 6 6 0.588970 -0.564037 2.736884 7 6 1.718579 -0.617517 3.541632 8 8 -0.874019 -0.453663 -1.607234 9 14 -2.155791 0.528853 -1.485608 10 1 0.013031 -0.045747 -1.660255 11 6 2.029606 -2.141504 -1.682587 12 6 3.786305 -0.085544 -1.581303 13 6 -2.626153 0.998958 0.248018 14 6 -3.545185 0.237993 0.975479 15 6 -2.056294 2.115572 0.867504 16 6 -3.893091 0.586409 2.273327 17 6 -2.400830 2.468466 2.165171 18 6 -3.324269 1.705446 2.867178 19 1 -4.004012 -0.627999 0.512948 20 1 -1.333499 2.718932 0.328457 21 1 -4.613205 -0.009661 2.819859 22 1 -1.951903 3.338528 2.627567 23 1 -3.600230 1.982735 3.876970 24 1 3.748132 0.638466 -2.397069 25 1 4.383172 0.365986 -0.789925 26 6 3.162346 -2.179585 -2.709680 27 6 4.334650 -1.425741 -2.082391 28 1 1.620215 -0.639329 4.619462 29 1 4.101603 -0.627101 1.140202 30 1 -0.166172 -0.458945 0.739856 31 1 3.427780 -3.203876 -2.975653 32 1 2.849489 -1.672775 -3.627290 33 1 4.717472 -2.006129 -1.238282 34 1 2.234065 -2.824507 -0.856290 35 1 1.056557 -2.391744 -2.102097 36 1 3.862715 -0.688818 3.578303 37 1 -0.399126 -0.544078 3.179320 38 1 5.157677 -1.284762 -2.784531 39 8 -1.769097 1.878341 -2.333329 40 1 -2.394350 2.605650 -2.336104 41 8 -3.420360 -0.313273 -2.087333 42 1 -3.216734 -0.934275 -2.788829 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11027 NET REACTION COORDINATE UP TO THIS POINT = 4.89321 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. Point Number 45 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 11:35:27 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.032006 -0.380841 -1.067364 2 6 0 1.986873 -0.532629 0.757001 3 6 0 3.111405 -0.605518 1.575404 4 6 0 0.723872 -0.516366 1.356518 5 6 0 2.978533 -0.642859 2.957308 6 6 0 0.590321 -0.564991 2.736257 7 6 0 1.719576 -0.618696 3.541483 8 8 0 -0.878671 -0.455258 -1.611656 9 14 0 -2.159265 0.529065 -1.486818 10 1 0 0.008439 -0.048377 -1.663857 11 6 0 2.031885 -2.141221 -1.680419 12 6 0 3.789599 -0.086436 -1.579741 13 6 0 -2.627623 0.999228 0.247468 14 6 0 -3.546489 0.238511 0.975467 15 6 0 -2.056982 2.115505 0.866912 16 6 0 -3.893159 0.586570 2.273736 17 6 0 -2.400412 2.468141 2.164972 18 6 0 -3.323439 1.705168 2.867554 19 1 0 -4.006129 -0.627097 0.513037 20 1 0 -1.334246 2.718720 0.327619 21 1 0 -4.613017 -0.009460 2.820646 22 1 0 -1.950785 3.337920 2.627205 23 1 0 -3.598299 1.982117 3.877738 24 1 0 3.753086 0.637771 -2.395393 25 1 0 4.386322 0.364258 -0.787743 26 6 0 3.164220 -2.180187 -2.707826 27 6 0 4.337090 -1.427076 -2.080750 28 1 0 1.620722 -0.641278 4.619233 29 1 0 4.103772 -0.626563 1.141248 30 1 0 -0.163817 -0.458439 0.738775 31 1 0 3.428979 -3.204637 -2.973761 32 1 0 2.851535 -1.673166 -3.625313 33 1 0 4.719715 -2.007699 -1.236670 34 1 0 2.236898 -2.823224 -0.853385 35 1 0 1.058837 -2.392187 -2.099288 36 1 0 3.863720 -0.689918 3.579153 37 1 0 -0.397959 -0.545568 3.178245 38 1 0 5.160202 -1.286647 -2.782892 39 8 0 -1.770979 1.878128 -2.333949 40 1 0 -2.390398 2.611918 -2.327866 41 8 0 -3.426383 -0.310881 -2.086087 42 1 0 -3.225842 -0.926519 -2.798594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831225 0.000000 3 C 2.863530 1.392720 0.000000 4 C 2.757678 1.398162 2.399202 0.000000 5 C 4.142771 2.415966 1.388779 2.768036 0.000000 6 C 4.071842 2.422573 2.775803 1.387040 2.399683 7 C 4.625544 2.798606 2.408906 2.403324 1.388098 8 O 2.962066 3.718584 5.108878 3.373713 5.982361 9 Si 4.309365 4.832430 6.200359 4.182101 6.893521 10 H 2.135688 3.163741 4.520134 3.139033 5.525399 11 C 1.864074 2.920721 3.758208 3.684296 4.964850 12 C 1.854275 2.984841 3.268690 4.266748 4.642440 13 C 5.034433 4.888740 6.105330 3.841814 6.439616 14 C 5.972969 5.591107 6.737941 4.353277 6.876075 15 C 5.166527 4.835024 5.883719 3.860001 6.110216 16 C 6.870693 6.174776 7.139513 4.834742 7.014193 17 C 6.181507 5.498661 6.338383 4.395683 6.264117 18 C 6.965329 6.136903 6.958170 4.857897 6.725781 19 H 6.246390 5.998710 7.196415 4.805896 7.400015 20 H 4.783818 4.667491 5.689582 3.969920 6.067581 21 H 7.707846 6.934760 7.846822 5.557249 7.619154 22 H 6.583438 5.829576 6.502519 4.860448 6.344583 23 H 7.857350 6.874380 7.550942 5.592864 7.140897 24 H 2.400698 3.798280 4.210077 4.958327 5.557999 25 H 2.485189 2.991320 2.854881 4.334385 4.125719 26 C 2.685268 4.013180 4.563817 5.024191 5.872954 27 C 2.726714 3.791621 3.942680 5.069472 5.276618 28 H 5.707396 3.881070 3.389441 3.386037 2.146078 29 H 3.038183 2.153539 1.083387 3.388540 2.136469 30 H 2.844258 2.152046 3.383586 1.083030 3.851007 31 H 3.682350 4.810185 5.248921 5.770245 6.476355 32 H 2.980743 4.610112 5.315530 5.539294 6.663974 33 H 3.146285 3.690390 3.529948 4.991539 4.741725 34 H 2.460285 2.811170 3.403233 3.534758 4.452571 35 H 2.461186 3.532363 4.572590 3.946327 5.684587 36 H 5.004081 3.392910 2.141988 3.850827 1.082803 37 H 4.894596 3.398532 3.858540 2.139637 3.385111 38 H 3.680914 4.813461 4.863769 6.116296 6.174467 39 O 4.601074 5.430209 6.729726 5.057414 7.543914 40 H 5.486632 6.210079 7.473770 5.749741 8.206830 41 O 5.553081 6.118469 7.499066 5.396144 8.158982 42 H 5.562364 6.322168 7.706854 5.747471 8.467888 6 7 8 9 10 6 C 0.000000 7 C 1.387980 0.000000 8 O 4.590679 5.773426 0.000000 9 Si 5.156700 6.453416 1.619999 0.000000 10 H 4.468387 5.508976 0.977364 2.250272 0.000000 11 C 4.906081 5.448291 3.364303 4.973293 2.911117 12 C 5.393722 5.549345 4.682926 5.981343 3.782287 13 C 4.358442 5.689143 2.937806 1.856922 3.420447 14 C 4.567187 5.920361 3.780446 2.841067 4.436873 15 C 4.205677 5.375088 3.760391 2.840299 3.918309 16 C 4.652054 5.879000 5.026810 4.141433 5.579450 17 C 4.297760 5.328944 5.012472 4.141707 5.176423 18 C 4.526409 5.593436 5.541448 4.658226 5.891520 19 H 5.106263 6.477288 3.784818 2.957539 4.603318 20 H 4.504249 5.549153 3.747329 2.960984 3.664097 21 H 5.233591 6.402540 5.812864 4.986498 6.439731 22 H 4.658521 5.473779 5.788399 4.985811 5.806787 23 H 5.033416 5.929342 6.593226 5.741136 6.916700 24 H 6.146832 6.400029 4.823083 5.982744 3.876639 25 H 5.262291 5.178797 5.391715 6.584875 4.483716 26 C 6.234729 6.601448 4.530115 6.096754 3.948853 27 C 6.163199 6.254148 5.326222 6.810424 4.561999 28 H 2.147823 1.082509 6.716066 7.276116 6.513693 29 H 3.859038 3.383132 5.694959 6.889691 4.997466 30 H 2.137758 3.380536 2.456737 3.148054 2.443454 31 H 6.901450 7.215092 5.288692 6.883314 4.835072 32 H 6.841835 7.331862 4.410505 5.876317 3.817125 33 H 5.909099 5.810414 5.821736 7.336083 5.120308 34 H 4.549325 4.943929 3.986102 5.564651 3.650024 35 H 5.190438 5.949802 2.782699 4.389193 2.605068 36 H 3.382487 2.145657 7.034902 7.964066 6.539413 37 H 1.082788 2.149708 4.814810 5.100966 4.884497 38 H 7.201778 7.230615 6.207334 7.651877 5.415369 39 O 6.103405 7.275906 2.600502 1.639624 2.706801 40 H 6.680028 7.859899 3.493686 2.258110 3.643144 41 O 6.281201 7.631853 2.595528 1.634081 3.470618 42 H 6.732635 8.046645 2.672100 2.230934 3.538267 11 12 13 14 15 11 C 0.000000 12 C 2.705889 0.000000 13 C 5.940553 6.760036 0.000000 14 C 6.620808 7.775144 1.397494 0.000000 15 C 6.428642 6.709484 1.398362 2.398650 0.000000 16 C 7.627734 8.621310 2.424383 1.388102 2.772785 17 C 7.461802 7.672351 2.426139 2.774827 1.388256 18 C 8.009884 8.578088 2.801314 2.404335 2.403093 19 H 6.600108 8.089834 2.148427 1.083692 3.383233 20 H 6.243563 6.144975 2.153114 3.386025 1.084921 21 H 8.304138 9.485426 3.403012 2.145614 3.855628 22 H 8.027344 7.897887 3.404517 3.857570 2.145741 23 H 8.921547 9.415096 3.884218 3.386152 3.385044 24 H 3.346120 1.091374 6.915838 8.050211 6.825191 25 H 3.552136 1.089250 7.118305 8.127374 6.879021 26 C 1.529466 2.459159 7.237947 8.028098 7.648051 27 C 2.446271 1.532342 7.734001 8.617741 7.881799 28 H 6.488798 6.590839 6.312845 6.383660 5.933402 29 H 3.814277 2.791814 6.982385 7.700800 6.749006 30 H 3.674964 4.598196 2.904568 3.461825 3.197762 31 H 2.180702 3.434605 8.045571 8.724037 8.552804 32 H 2.161831 2.753550 7.222277 8.109031 7.656870 33 H 2.727485 2.161958 8.076363 8.846984 8.206674 34 H 1.091396 3.229316 6.283835 6.794592 6.766674 35 H 1.088695 3.611575 5.531631 6.130555 6.231048 36 H 5.755432 5.194601 7.489384 7.909004 7.090935 37 H 5.661878 6.354910 3.993400 3.921766 3.895629 38 H 3.425218 2.183262 8.663632 9.605094 8.774022 39 O 5.571717 5.945450 2.858324 4.097928 3.222369 40 H 6.524423 6.784775 3.047850 4.228666 3.250261 41 O 5.771256 7.237207 2.792826 3.112775 4.059903 42 H 5.510854 7.169921 3.653061 3.962782 4.904699 16 17 18 19 20 16 C 0.000000 17 C 2.404253 0.000000 18 C 1.388690 1.388427 0.000000 19 H 2.141451 3.858460 3.383678 0.000000 20 H 3.857651 2.139010 3.381634 4.285771 0.000000 21 H 1.082847 3.385859 2.145964 2.464721 4.940495 22 H 3.386396 1.082746 2.146584 4.941205 2.460005 23 H 2.146466 2.145862 1.082923 4.277329 4.274560 24 H 8.959266 7.874815 8.883420 8.382379 6.134011 25 H 8.830169 7.694453 8.637109 8.550325 6.285891 26 C 9.070695 8.735916 9.395241 8.012488 7.310911 27 C 9.526453 8.865258 9.642633 8.773654 7.426434 28 H 6.116522 5.644590 5.746208 6.965809 6.199949 29 H 8.167320 7.275273 7.973742 8.134196 6.436222 30 H 4.166070 3.949843 4.381336 3.852631 3.410761 31 H 9.773596 9.621267 10.189322 8.607108 8.286952 32 H 9.241000 8.846511 9.576051 8.077608 7.241208 33 H 9.655816 9.071963 9.763317 9.005992 7.838143 34 H 7.680051 7.655956 8.078927 6.757623 6.697834 35 H 7.246971 7.333014 7.788592 5.966042 6.143133 36 H 7.968858 7.156297 7.609078 8.446274 7.014994 37 H 3.783687 3.757523 3.704156 4.486521 4.433766 38 H 10.537636 9.784819 10.623119 9.763185 8.239909 39 O 5.234743 4.580894 5.430992 4.401974 2.825115 40 H 5.247387 4.495148 5.355851 4.601362 2.859801 41 O 4.475640 5.181416 5.349168 2.681705 4.402441 42 H 5.335099 6.069764 6.248242 3.415464 5.161309 21 22 23 24 25 21 H 0.000000 22 H 4.281337 0.000000 23 H 2.472545 2.473123 0.000000 24 H 9.880165 8.065447 9.757167 0.000000 25 H 9.703002 7.788675 9.388203 1.749381 0.000000 26 C 9.785780 9.223629 10.316302 2.895733 3.413861 27 C 10.302317 9.187350 10.492692 2.168791 2.209789 28 H 6.518712 5.705948 5.888140 7.442306 6.155894 29 H 8.898517 7.388020 8.579947 3.772181 2.186908 30 H 4.932662 4.601278 5.254053 5.134863 4.869379 31 H 10.414318 10.154690 11.100815 3.899186 4.293272 32 H 10.001892 9.341693 10.547854 2.768742 3.815556 33 H 10.370857 9.380871 10.548230 3.045574 2.436979 34 H 8.266627 8.222584 8.917643 4.081067 3.845045 35 H 7.877377 8.014466 8.749188 4.065379 4.515561 36 H 8.537765 7.137097 7.931624 6.121291 4.522630 37 H 4.264036 4.218576 4.137711 7.049604 6.280621 38 H 11.337842 10.060910 11.478683 2.415268 2.702776 39 O 6.181426 5.174589 6.475722 5.661939 6.526478 40 H 6.190221 5.027232 6.353361 6.453233 7.303964 41 O 5.057171 6.140542 6.391760 7.248475 7.948577 42 H 5.860129 7.017870 7.291934 7.163450 7.978388 26 27 28 29 30 26 C 0.000000 27 C 1.528405 0.000000 28 H 7.644371 7.272270 0.000000 29 H 4.255804 3.328142 4.273422 0.000000 30 H 5.091101 5.398717 4.275039 4.289821 0.000000 31 H 1.091016 2.186745 8.215483 4.902561 5.850873 32 H 1.093903 2.157106 8.399537 5.038211 5.441799 33 H 2.147932 1.093616 6.764796 2.818052 5.491036 34 H 2.170800 2.804721 5.923690 3.505580 3.727012 35 H 2.201795 3.417415 6.965624 4.784362 3.645390 36 H 6.498946 5.727302 2.472888 2.450514 4.933800 37 H 7.071558 7.131254 2.482071 4.941811 2.452229 38 H 2.188148 1.090980 8.230181 4.117115 6.436867 39 O 6.400461 6.949604 8.136202 7.270706 4.181405 40 H 7.345912 7.850709 8.656474 8.043429 4.877401 41 O 6.878729 7.843305 8.399032 8.198693 4.318096 42 H 6.512513 7.613396 8.865365 8.326798 4.701923 31 32 33 34 35 31 H 0.000000 32 H 1.761637 0.000000 33 H 2.473083 3.050839 0.000000 34 H 2.462220 3.063331 2.641281 0.000000 35 H 2.653743 2.461607 3.780736 1.768020 0.000000 36 H 7.032318 7.341364 5.065711 5.181210 6.558184 37 H 7.717725 7.623588 6.915193 5.327685 5.777942 38 H 2.590801 2.487773 1.762029 3.824889 4.302410 39 O 7.299549 5.970506 7.644134 6.352784 5.128207 40 H 8.253160 6.893706 8.548993 7.288809 6.081984 41 O 7.493850 6.605853 8.364186 6.316975 4.944614 42 H 7.036132 6.178630 8.169482 6.101054 4.582105 36 37 38 39 40 36 H 0.000000 37 H 4.282928 0.000000 38 H 6.520167 8.183979 0.000000 39 O 8.562095 6.176064 7.632734 0.000000 40 H 9.214607 6.652577 8.509843 0.960294 0.000000 41 O 9.240358 6.077797 8.669897 2.755641 3.110382 42 H 9.539053 6.623039 8.393788 3.193519 3.666073 41 42 41 O 0.000000 42 H 0.962753 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3464033 0.1805536 0.1326876 Leave Link 202 at Wed Feb 28 11:35:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1952.2141653523 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029536779 Hartrees. Nuclear repulsion after empirical dispersion term = 1952.2112116744 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3672 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 219 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 413.193 Ang**2 GePol: Cavity volume = 515.736 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158078224 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1952.1954038520 Hartrees. Leave Link 301 at Wed Feb 28 11:35:28 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43403 LenP2D= 93175. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.38D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 11:35:31 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 11:35:32 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000093 0.000004 0.000061 Rot= 1.000000 -0.000012 0.000012 0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46039006811 Leave Link 401 at Wed Feb 28 11:35:39 2018, MaxMem= 3087007744 cpu: 94.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 7.89D-15 for 2613 662. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2719. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-13 for 1907 1900. E= -1479.02358674979 DIIS: error= 2.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02358674979 IErMin= 1 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 4.79D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=1.16D-03 OVMax= 1.65D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 1.00D+00 E= -1479.02363639654 Delta-E= -0.000049646751 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02363639654 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 4.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.103D+01 Coeff: -0.324D-01 0.103D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=8.75D-04 DE=-4.96D-05 OVMax= 6.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.60D-06 CP: 1.00D+00 1.10D+00 E= -1479.02363789904 Delta-E= -0.000001502498 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02363789904 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 2.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-01 0.545D+00 0.523D+00 Coeff: -0.683D-01 0.545D+00 0.523D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=3.84D-04 DE=-1.50D-06 OVMax= 2.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.12D+00 5.97D-01 E= -1479.02363961373 Delta-E= -0.000001714692 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02363961373 IErMin= 4 ErrMin= 6.10D-06 ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 2.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-02-0.805D-02 0.760D-01 0.940D+00 Coeff: -0.840D-02-0.805D-02 0.760D-01 0.940D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=7.33D-05 DE=-1.71D-06 OVMax= 6.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.36D-07 CP: 1.00D+00 1.13D+00 6.67D-01 1.06D+00 E= -1479.02363965706 Delta-E= -0.000000043329 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02363965706 IErMin= 5 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.379D-01-0.830D-02 0.318D+00 0.727D+00 Coeff: 0.129D-02-0.379D-01-0.830D-02 0.318D+00 0.727D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.35D-05 DE=-4.33D-08 OVMax= 2.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.13D+00 6.80D-01 1.12D+00 8.92D-01 E= -1479.02363966186 Delta-E= -0.000000004805 Rises=F Damp=F DIIS: error= 9.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02363966186 IErMin= 6 ErrMin= 9.43D-07 ErrMax= 9.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 5.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.173D-01-0.139D-01 0.295D-01 0.362D+00 0.638D+00 Coeff: 0.166D-02-0.173D-01-0.139D-01 0.295D-01 0.362D+00 0.638D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=2.93D-06 DE=-4.81D-09 OVMax= 8.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.83D-08 CP: 1.00D+00 1.13D+00 6.80D-01 1.13D+00 9.69D-01 CP: 8.39D-01 E= -1479.02363966326 Delta-E= -0.000000001393 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02363966326 IErMin= 7 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03 0.198D-03-0.178D-02-0.233D-01 0.891D-02 0.118D+00 Coeff-Com: 0.898D+00 Coeff: 0.148D-03 0.198D-03-0.178D-02-0.233D-01 0.891D-02 0.118D+00 Coeff: 0.898D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.34D-06 DE=-1.39D-09 OVMax= 2.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.13D+00 6.81D-01 1.13D+00 9.88D-01 CP: 8.98D-01 1.03D+00 E= -1479.02363966319 Delta-E= 0.000000000070 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.02363966326 IErMin= 8 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 3.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.198D-02 0.529D-03-0.157D-01-0.333D-01-0.384D-02 Coeff-Com: 0.475D+00 0.575D+00 Coeff: -0.102D-03 0.198D-02 0.529D-03-0.157D-01-0.333D-01-0.384D-02 Coeff: 0.475D+00 0.575D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=3.08D-07 DE= 7.05D-11 OVMax= 1.00D-06 Error on total polarization charges = 0.00909 SCF Done: E(RM062X) = -1479.02363966 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0035 KE= 1.473873408276D+03 PE=-7.384275552343D+03 EE= 2.479183100552D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 11:50:06 2018, MaxMem= 3087007744 cpu: 10332.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 11:50:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56966792D+02 Leave Link 801 at Wed Feb 28 11:50:06 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 11:50:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 11:50:07 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 11:50:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 11:50:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43403 LenP2D= 93175. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 11:50:29 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 11:50:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 11:54:39 2018, MaxMem= 3087007744 cpu: 2987.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.86686361D-01-3.70991582D-02 2.24921885D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002098456 0.000920197 0.000168173 2 6 0.000819964 0.000290409 0.000054040 3 6 0.000704214 0.000078881 0.000210503 4 6 0.000733438 0.000041721 -0.000173348 5 6 0.000470884 -0.000260950 0.000175174 6 6 0.000488841 -0.000342750 -0.000211291 7 6 0.000370606 -0.000436896 -0.000038258 8 8 -0.002078906 -0.000732312 -0.002101413 9 14 -0.002905917 0.000134425 -0.000951156 10 1 -0.000320282 -0.000131892 -0.000050200 11 6 0.000875599 0.000090493 0.000810920 12 6 0.001197968 -0.000342076 0.000571179 13 6 -0.000488184 0.000071406 -0.000151213 14 6 -0.000457880 0.000175007 0.000009476 15 6 -0.000235089 -0.000048246 -0.000208359 16 6 -0.000014602 0.000055900 0.000157637 17 6 0.000167710 -0.000121795 -0.000071324 18 6 0.000319020 -0.000099947 0.000140989 19 1 -0.000035253 0.000016198 0.000001269 20 1 -0.000006525 -0.000001753 -0.000010743 21 1 0.000005004 0.000003312 0.000013072 22 1 0.000022705 -0.000011730 -0.000002239 23 1 0.000035336 -0.000012822 0.000011735 24 1 0.000098856 0.000015674 0.000013008 25 1 0.000056583 -0.000036403 0.000048117 26 6 0.000707951 -0.000235903 0.000692636 27 6 0.000888675 -0.000507641 0.000624713 28 1 0.000006495 -0.000036014 0.000005602 29 1 0.000026425 0.000005880 0.000023134 30 1 0.000036224 0.000007182 -0.000009765 31 1 0.000022515 -0.000024361 0.000028798 32 1 0.000029924 -0.000001099 0.000010161 33 1 0.000027848 -0.000021027 0.000022452 34 1 0.000059606 0.000023012 0.000057985 35 1 -0.000004082 -0.000036710 0.000035160 36 1 0.000011117 -0.000021329 0.000012962 37 1 0.000010410 -0.000029241 -0.000012655 38 1 0.000043577 -0.000034558 0.000026250 39 8 -0.001171004 0.000591259 -0.000249278 40 1 0.000419333 -0.000391539 0.000142192 41 8 -0.002383386 -0.000251055 -0.001629744 42 1 -0.000654174 0.001649094 0.001803650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905917 RMS 0.000633384 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 11:54:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 300 Point Number: 45 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.032006 -0.380841 -1.067364 2 6 1.986873 -0.532629 0.757001 3 6 3.111405 -0.605518 1.575404 4 6 0.723872 -0.516366 1.356518 5 6 2.978533 -0.642859 2.957308 6 6 0.590321 -0.564991 2.736257 7 6 1.719576 -0.618696 3.541483 8 8 -0.878671 -0.455258 -1.611656 9 14 -2.159265 0.529065 -1.486818 10 1 0.008439 -0.048377 -1.663857 11 6 2.031885 -2.141221 -1.680419 12 6 3.789599 -0.086436 -1.579741 13 6 -2.627623 0.999228 0.247468 14 6 -3.546489 0.238511 0.975467 15 6 -2.056982 2.115505 0.866912 16 6 -3.893159 0.586570 2.273736 17 6 -2.400412 2.468141 2.164972 18 6 -3.323439 1.705168 2.867554 19 1 -4.006129 -0.627097 0.513037 20 1 -1.334246 2.718720 0.327619 21 1 -4.613017 -0.009460 2.820646 22 1 -1.950785 3.337920 2.627205 23 1 -3.598299 1.982117 3.877738 24 1 3.753086 0.637771 -2.395393 25 1 4.386322 0.364258 -0.787743 26 6 3.164220 -2.180187 -2.707826 27 6 4.337090 -1.427076 -2.080750 28 1 1.620722 -0.641278 4.619233 29 1 4.103772 -0.626563 1.141248 30 1 -0.163817 -0.458439 0.738775 31 1 3.428979 -3.204637 -2.973761 32 1 2.851535 -1.673166 -3.625313 33 1 4.719715 -2.007699 -1.236670 34 1 2.236898 -2.823224 -0.853385 35 1 1.058837 -2.392187 -2.099288 36 1 3.863720 -0.689918 3.579153 37 1 -0.397959 -0.545568 3.178245 38 1 5.160202 -1.286647 -2.782892 39 8 -1.770979 1.878128 -2.333949 40 1 -2.390398 2.611918 -2.327866 41 8 -3.426383 -0.310881 -2.086087 42 1 -3.225842 -0.926519 -2.798594 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11075 NET REACTION COORDINATE UP TO THIS POINT = 5.00396 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. Point Number 46 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 11:54:39 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.034221 -0.379833 -1.067240 2 6 0 1.989190 -0.531790 0.757124 3 6 0 3.113378 -0.605239 1.575973 4 6 0 0.725962 -0.516220 1.356064 5 6 0 2.979880 -0.643518 2.957786 6 6 0 0.591731 -0.565925 2.735689 7 6 0 1.720647 -0.619883 3.541392 8 8 0 -0.883533 -0.456912 -1.616126 9 14 0 -2.162899 0.529298 -1.487957 10 1 0 0.002488 -0.051263 -1.667261 11 6 0 2.034264 -2.141070 -1.678163 12 6 0 3.792948 -0.087343 -1.578231 13 6 0 -2.629027 0.999376 0.247063 14 6 0 -3.547788 0.238950 0.975555 15 6 0 -2.057647 2.115351 0.866354 16 6 0 -3.893209 0.586688 2.274233 17 6 0 -2.399960 2.467776 2.164783 18 6 0 -3.322556 1.704861 2.867966 19 1 0 -4.008236 -0.626275 0.513217 20 1 0 -1.334914 2.718419 0.326870 21 1 0 -4.612814 -0.009291 2.821522 22 1 0 -1.949633 3.337261 2.626892 23 1 0 -3.596388 1.981516 3.878504 24 1 0 3.758497 0.637412 -2.393630 25 1 0 4.389480 0.362188 -0.785331 26 6 0 3.166165 -2.180859 -2.705957 27 6 0 4.339556 -1.428458 -2.079091 28 1 0 1.621269 -0.643140 4.619093 29 1 0 4.105942 -0.626115 1.142320 30 1 0 -0.161525 -0.457952 0.737985 31 1 0 3.430191 -3.205490 -2.971997 32 1 0 2.853538 -1.673610 -3.623386 33 1 0 4.721861 -2.009280 -1.235028 34 1 0 2.240244 -2.821908 -0.850295 35 1 0 1.061122 -2.393411 -2.096329 36 1 0 3.864754 -0.690928 3.580042 37 1 0 -0.396769 -0.547073 3.177246 38 1 0 5.162719 -1.288645 -2.781316 39 8 0 -1.772909 1.878336 -2.334345 40 1 0 -2.387670 2.615196 -2.321539 41 8 0 -3.432316 -0.307804 -2.086592 42 1 0 -3.235131 -0.926060 -2.792136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831235 0.000000 3 C 2.863907 1.392734 0.000000 4 C 2.757271 1.398111 2.399175 0.000000 5 C 4.143023 2.415960 1.388775 2.768008 0.000000 6 C 4.071570 2.422556 2.775823 1.387031 2.399709 7 C 4.625521 2.798576 2.408897 2.403291 1.388100 8 O 2.969934 3.726991 5.117303 3.380518 5.990113 9 Si 4.315013 4.837988 6.205960 4.186535 6.898427 10 H 2.143810 3.171046 4.528034 3.143261 5.532331 11 C 1.864185 2.919322 3.756683 3.682163 4.962749 12 C 1.854665 2.984118 3.267879 4.266195 4.641752 13 C 5.037410 4.892091 6.108683 3.844849 6.442589 14 C 5.976181 5.594629 6.741238 4.356605 6.878840 15 C 5.167989 4.836959 5.885972 3.861795 6.112456 16 C 6.872702 6.176992 7.141464 4.836960 7.015696 17 C 6.181975 5.499412 6.339323 4.396550 6.265116 18 C 6.966122 6.137826 6.958955 4.858966 6.726340 19 H 6.250590 6.003127 7.200506 4.809900 7.403376 20 H 4.784744 4.668902 5.691596 3.971063 6.069744 21 H 7.709918 6.936944 7.848604 5.559412 7.620354 22 H 6.582894 5.829229 6.502447 4.860363 6.344776 23 H 7.857488 6.874475 7.550756 5.593219 7.140436 24 H 2.401504 3.797990 4.209288 4.958562 5.557399 25 H 2.485419 2.989943 2.853088 4.333421 4.124239 26 C 2.685216 4.012185 4.562925 5.022512 5.871636 27 C 2.727274 3.791088 3.942169 5.068582 5.275887 28 H 5.707385 3.881052 3.389455 3.386007 2.146104 29 H 3.038888 2.153582 1.083363 3.388515 2.136408 30 H 2.843632 2.152067 3.383623 1.083074 3.851023 31 H 3.682550 4.809522 5.248400 5.768634 6.475246 32 H 2.979769 4.608657 5.314345 5.537242 6.662498 33 H 3.147485 3.690412 3.529912 4.991012 4.741255 34 H 2.460334 2.809175 3.400406 3.532317 4.449037 35 H 2.461797 3.531167 4.571118 3.944007 5.682239 36 H 5.004484 3.392924 2.142009 3.850794 1.082798 37 H 4.894215 3.398532 3.858574 2.139668 3.385147 38 H 3.681235 4.812969 4.863415 6.115502 6.173999 39 O 4.604250 5.433164 6.733092 5.059384 7.546880 40 H 5.486036 6.207946 7.471502 5.746759 8.203724 41 O 5.561232 6.126142 7.506595 5.402462 8.165458 42 H 5.571329 6.328208 7.712773 5.750286 8.471587 6 7 8 9 10 6 C 0.000000 7 C 1.387992 0.000000 8 O 4.596367 5.779992 0.000000 9 Si 5.160105 6.457313 1.620437 0.000000 10 H 4.471919 5.514115 0.975808 2.249022 0.000000 11 C 4.903476 5.445744 3.369537 4.978275 2.914709 12 C 5.393212 5.548745 4.691214 5.988364 3.791677 13 C 4.360816 5.691597 2.939217 1.857025 3.419554 14 C 4.569630 5.922628 3.781440 2.840970 4.435444 15 C 4.207477 5.377066 3.762684 2.840673 3.918874 16 C 4.653616 5.880211 5.028135 4.141418 5.578424 17 C 4.298778 5.329924 5.014841 4.142029 5.177053 18 C 4.527208 5.593911 5.543391 4.658414 5.891364 19 H 5.109082 6.479969 3.785044 2.957248 4.601200 20 H 4.505695 5.551024 3.749894 2.961655 3.665561 21 H 5.234930 6.403418 5.813830 4.986358 6.438318 22 H 4.658887 5.474144 5.790986 4.986193 5.807979 23 H 5.033470 5.928894 6.595186 5.741318 6.916619 24 H 6.147060 6.399852 4.832235 5.991231 3.887092 25 H 5.261357 5.177612 5.400538 6.592061 4.493822 26 C 6.232755 6.599662 4.534290 6.101426 3.952584 27 C 6.162164 6.253184 5.332813 6.816462 4.569072 28 H 2.147817 1.082523 6.722103 7.279464 6.518360 29 H 3.859032 3.383078 5.703729 6.895774 5.006250 30 H 2.137727 3.380516 2.462343 3.151980 2.444893 31 H 6.899409 7.213331 5.291624 6.887211 4.837420 32 H 6.839633 7.329927 4.413066 5.880264 3.819283 33 H 5.908287 5.809639 5.828853 7.342225 5.127684 34 H 4.546024 4.940224 3.992203 5.569996 3.653965 35 H 5.187334 5.946788 2.786091 4.393934 2.605852 36 H 3.382490 2.145632 7.042809 7.969075 6.546790 37 H 1.082802 2.149734 4.818867 5.103126 4.886152 38 H 7.200944 7.229920 6.213421 7.657830 5.422196 39 O 6.105013 7.278071 2.600041 1.639624 2.705621 40 H 6.676221 7.856079 3.492548 2.257510 3.640184 41 O 6.286015 7.637057 2.596126 1.634174 3.469803 42 H 6.732861 8.047799 2.670789 2.229043 3.537343 11 12 13 14 15 11 C 0.000000 12 C 2.705688 0.000000 13 C 5.942658 6.764201 0.000000 14 C 6.623143 7.779119 1.397524 0.000000 15 C 6.429263 6.712475 1.398355 2.398610 0.000000 16 C 7.628698 8.623967 2.424436 1.388093 2.772765 17 C 7.461370 7.674040 2.426174 2.774787 1.388272 18 C 8.009619 8.579689 2.801397 2.404339 2.403112 19 H 6.603678 8.094633 2.148441 1.083689 3.383197 20 H 6.243889 6.147901 2.153185 3.386055 1.084931 21 H 8.305137 9.487926 3.403037 2.145576 3.855601 22 H 8.026023 7.898620 3.404536 3.857531 2.145745 23 H 8.920567 9.415860 3.884296 3.386150 3.385068 24 H 3.347362 1.091482 6.921325 8.055556 6.829299 25 H 3.551125 1.089320 7.122590 8.131183 6.882375 26 C 1.529426 2.459153 7.240061 8.030329 7.648990 27 C 2.446002 1.532393 7.737345 8.620980 7.884062 28 H 6.486123 6.590290 6.314865 6.385343 5.935212 29 H 3.813406 2.790992 6.985952 7.704268 6.751417 30 H 3.673166 4.597832 2.907469 3.465385 3.199007 31 H 2.180736 3.434679 8.047197 8.725797 8.553400 32 H 2.161856 2.753433 7.223832 8.110803 7.657266 33 H 2.727071 2.162061 8.079862 8.850329 8.209149 34 H 1.091483 3.227790 6.286192 6.797345 6.767221 35 H 1.088827 3.612374 5.533506 6.132524 6.231625 36 H 5.753462 5.193963 7.492334 7.911625 7.093246 37 H 5.659130 6.354497 3.995053 3.923543 3.897080 38 H 3.425026 2.183303 8.667031 9.608359 8.776466 39 O 5.575013 5.950997 2.858177 4.097954 3.222069 40 H 6.526064 6.786477 3.044149 4.226494 3.243675 41 O 5.780241 7.246481 2.792837 3.112719 4.059715 42 H 5.521205 7.181289 3.648479 3.956071 4.901143 16 17 18 19 20 16 C 0.000000 17 C 2.404219 0.000000 18 C 1.388696 1.388412 0.000000 19 H 2.141422 3.858416 3.383666 0.000000 20 H 3.857638 2.138941 3.381595 4.285832 0.000000 21 H 1.082842 3.385837 2.145982 2.464641 4.940477 22 H 3.386371 1.082748 2.146570 4.941162 2.459867 23 H 2.146470 2.145863 1.082917 4.277307 4.274505 24 H 8.963265 7.877560 8.886233 8.388612 6.137959 25 H 8.832568 7.696308 8.638567 8.554819 6.289475 26 C 9.071735 8.735884 9.395262 8.015726 7.311681 27 C 9.528413 8.866351 9.643600 8.777767 7.428650 28 H 6.117214 5.645504 5.746387 6.967771 6.201796 29 H 8.169366 7.276287 7.974578 8.138530 6.438462 30 H 4.168548 3.950472 4.382545 3.856947 3.411039 31 H 9.774238 9.620973 10.189029 8.609836 8.287427 32 H 9.241724 8.846085 9.575795 8.080368 7.241379 33 H 9.657815 9.073207 9.764326 9.010198 7.840612 34 H 7.681175 7.655256 8.078481 6.761914 6.697962 35 H 7.247634 7.332619 7.788241 5.969162 6.143589 36 H 7.970158 7.157304 7.609486 8.449472 7.017359 37 H 3.784961 3.758612 3.705008 4.488431 4.434883 38 H 10.539700 9.786148 10.624281 9.767246 8.242367 39 O 5.234789 4.580697 5.430980 4.402088 2.824826 40 H 5.244294 4.488761 5.351045 4.601002 2.851845 41 O 4.475414 5.181100 5.348879 2.681812 4.402490 42 H 5.328187 6.065203 6.242287 3.407774 5.159578 21 22 23 24 25 21 H 0.000000 22 H 4.281334 0.000000 23 H 2.472579 2.473132 0.000000 24 H 9.884071 8.067066 9.759130 0.000000 25 H 9.705085 7.789652 9.388699 1.749432 0.000000 26 C 9.786789 9.222815 10.315650 2.896732 3.413560 27 C 10.304123 9.187613 10.492858 2.168959 2.209688 28 H 6.518958 5.706470 5.887379 7.442166 6.154793 29 H 8.900387 7.387983 8.579763 3.770963 2.184715 30 H 4.935220 4.600972 5.254727 5.135504 4.868754 31 H 10.414916 10.153702 11.099875 3.900025 4.293026 32 H 10.002660 9.340516 10.547031 2.769851 3.815513 33 H 10.372642 9.381299 10.548362 3.045556 2.436507 34 H 8.267856 8.220782 8.916317 4.080916 3.842123 35 H 7.877997 8.013368 8.748201 4.068182 4.515530 36 H 8.538684 7.137359 7.930932 6.120501 4.521158 37 H 4.265065 4.219280 4.138005 7.050099 6.279885 38 H 11.339734 10.061474 11.479073 2.414919 2.703165 39 O 6.181517 5.174318 6.475741 5.669202 6.532471 40 H 6.187914 5.019983 6.348472 6.456949 7.305186 41 O 5.056902 6.140177 6.391422 7.259167 7.957554 42 H 5.852489 7.013863 7.285736 7.177331 7.988838 26 27 28 29 30 26 C 0.000000 27 C 1.528370 0.000000 28 H 7.642489 7.271277 0.000000 29 H 4.255543 3.328035 4.273387 0.000000 30 H 5.089466 5.397919 4.275003 4.289877 0.000000 31 H 1.091034 2.186795 8.213555 4.902797 5.849218 32 H 1.093944 2.157126 8.397548 5.037630 5.439668 33 H 2.147850 1.093597 6.763930 2.818561 5.490616 34 H 2.170658 2.803347 5.919828 3.503263 3.725509 35 H 2.201825 3.417537 6.962335 4.783630 3.643378 36 H 6.497823 5.726707 2.472880 2.450481 4.933811 37 H 7.069359 7.130125 2.482062 4.941820 2.452198 38 H 2.188139 1.090993 8.229495 4.117116 6.436078 39 O 6.403875 6.954298 8.138094 7.274639 4.182584 40 H 7.348130 7.852737 8.652209 8.041855 4.874490 41 O 6.887083 7.852256 8.403415 8.206859 4.324217 42 H 6.523691 7.624743 8.865155 8.334343 4.704034 31 32 33 34 35 31 H 0.000000 32 H 1.761674 0.000000 33 H 2.473134 3.050829 0.000000 34 H 2.462667 3.063455 2.639472 0.000000 35 H 2.653065 2.462270 3.780266 1.768202 0.000000 36 H 7.031435 7.340136 5.065332 5.177644 6.555913 37 H 7.715309 7.621166 6.914231 5.324453 5.774513 38 H 2.590813 2.487889 1.762009 3.823689 4.302652 39 O 7.302338 5.973438 7.648797 6.356107 5.131881 40 H 8.255362 6.896298 8.550540 7.290011 6.085313 41 O 7.501636 6.613557 8.373219 6.326697 4.953871 42 H 7.046607 6.190452 8.179956 6.111032 4.592935 36 37 38 39 40 36 H 0.000000 37 H 4.282934 0.000000 38 H 6.519881 8.183049 0.000000 39 O 8.565298 6.176892 7.637570 0.000000 40 H 9.211511 6.648328 8.512329 0.959718 0.000000 41 O 9.246878 6.081100 8.678670 2.755762 3.112943 42 H 9.542971 6.620683 8.405680 3.195670 3.671532 41 42 41 O 0.000000 42 H 0.958601 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3462718 0.1803758 0.1325737 Leave Link 202 at Wed Feb 28 11:54:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1951.7428134976 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029523940 Hartrees. Nuclear repulsion after empirical dispersion term = 1951.7398611036 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3670 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 5.91% GePol: Cavity surface area = 413.331 Ang**2 GePol: Cavity volume = 515.909 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158086060 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1951.7240524977 Hartrees. Leave Link 301 at Wed Feb 28 11:54:40 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43392 LenP2D= 93150. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.38D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 11:54:43 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 11:54:43 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000083 -0.000062 0.000149 Rot= 1.000000 0.000006 0.000001 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46060276545 Leave Link 401 at Wed Feb 28 11:54:51 2018, MaxMem= 3087007744 cpu: 93.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2572. Iteration 1 A*A^-1 deviation from orthogonality is 7.06D-15 for 2419 681. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3613. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-13 for 1951 1899. E= -1479.02378376506 DIIS: error= 1.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02378376506 IErMin= 1 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 3.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=9.08D-04 OVMax= 1.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 E= -1479.02381430735 Delta-E= -0.000030542282 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02381430735 IErMin= 2 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 3.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02 0.998D+00 Coeff: 0.188D-02 0.998D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=4.57D-04 DE=-3.05D-05 OVMax= 3.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.05D-06 CP: 1.00D+00 1.03D+00 E= -1479.02381529408 Delta-E= -0.000000986732 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02381529408 IErMin= 2 ErrMin= 4.45D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-01 0.515D+00 0.544D+00 Coeff: -0.583D-01 0.515D+00 0.544D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.24D-04 DE=-9.87D-07 OVMax= 1.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 1.08D+00 5.42D-01 E= -1479.02381642071 Delta-E= -0.000001126636 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02381642071 IErMin= 4 ErrMin= 5.20D-06 ErrMax= 5.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 1.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.978D-02 0.100D+00 0.902D+00 Coeff: -0.121D-01 0.978D-02 0.100D+00 0.902D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=3.32D-05 DE=-1.13D-06 OVMax= 4.98D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 1.08D+00 6.17D-01 1.06D+00 E= -1479.02381645134 Delta-E= -0.000000030624 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02381645134 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-03-0.306D-01-0.739D-02 0.245D+00 0.792D+00 Coeff: 0.363D-03-0.306D-01-0.739D-02 0.245D+00 0.792D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=7.85D-06 DE=-3.06D-08 OVMax= 1.68D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.93D-08 CP: 1.00D+00 1.08D+00 6.19D-01 1.12D+00 9.48D-01 E= -1479.02381645373 Delta-E= -0.000000002391 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02381645373 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-10 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.157D-01-0.141D-01 0.207D-01 0.398D+00 0.610D+00 Coeff: 0.141D-02-0.157D-01-0.141D-01 0.207D-01 0.398D+00 0.610D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=3.45D-06 DE=-2.39D-09 OVMax= 5.14D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 1.08D+00 6.21D-01 1.13D+00 1.02D+00 CP: 8.82D-01 E= -1479.02381645451 Delta-E= -0.000000000784 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02381645451 IErMin= 7 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 8.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.106D-02-0.283D-02-0.185D-01 0.261D-01 0.144D+00 Coeff-Com: 0.852D+00 Coeff: 0.282D-03-0.106D-02-0.283D-02-0.185D-01 0.261D-01 0.144D+00 Coeff: 0.852D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=9.73D-07 DE=-7.84D-10 OVMax= 1.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.18D-09 CP: 1.00D+00 1.08D+00 6.21D-01 1.13D+00 1.04D+00 CP: 9.38D-01 1.01D+00 E= -1479.02381645472 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02381645472 IErMin= 8 ErrMin= 7.59D-08 ErrMax= 7.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-12 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-04 0.130D-02 0.294D-03-0.105D-01-0.319D-01-0.322D-02 Coeff-Com: 0.364D+00 0.680D+00 Coeff: -0.371D-04 0.130D-02 0.294D-03-0.105D-01-0.319D-01-0.322D-02 Coeff: 0.364D+00 0.680D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=2.81D-07 DE=-2.07D-10 OVMax= 7.98D-07 Error on total polarization charges = 0.00909 SCF Done: E(RM062X) = -1479.02381645 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 KE= 1.473880150528D+03 PE=-7.383323669004D+03 EE= 2.478695649524D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 12:09:15 2018, MaxMem= 3087007744 cpu: 10301.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 12:09:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56995573D+02 Leave Link 801 at Wed Feb 28 12:09:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 12:09:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 12:09:16 2018, MaxMem= 3087007744 cpu: 4.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 12:09:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 12:09:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43392 LenP2D= 93150. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 12:09:38 2018, MaxMem= 3087007744 cpu: 262.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 12:09:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 12:13:48 2018, MaxMem= 3087007744 cpu: 2991.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.83582943D-01-3.70113582D-02 2.36355865D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002017824 0.000855674 0.000154538 2 6 0.000794708 0.000297756 0.000060044 3 6 0.000678887 0.000080584 0.000205804 4 6 0.000711153 0.000055769 -0.000151994 5 6 0.000453737 -0.000258946 0.000178383 6 6 0.000479091 -0.000332717 -0.000193615 7 6 0.000352760 -0.000443461 -0.000026547 8 8 -0.003031315 -0.001107573 -0.001922004 9 14 -0.002831549 0.000130413 -0.000998800 10 1 0.000640267 0.000284688 -0.000125510 11 6 0.000813825 0.000032683 0.000772005 12 6 0.001171567 -0.000259441 0.000533590 13 6 -0.000476167 0.000054582 -0.000176885 14 6 -0.000438312 0.000162663 0.000007228 15 6 -0.000196763 -0.000050263 -0.000195485 16 6 -0.000011413 0.000054517 0.000148342 17 6 0.000180696 -0.000124656 -0.000072375 18 6 0.000312855 -0.000101866 0.000126946 19 1 -0.000034535 0.000017789 0.000003098 20 1 -0.000010635 -0.000007346 -0.000012741 21 1 0.000002097 0.000004397 0.000014955 22 1 0.000019551 -0.000012344 -0.000005663 23 1 0.000033005 -0.000009880 0.000012805 24 1 0.000072986 -0.000041591 0.000063437 25 1 0.000017291 -0.000041311 0.000011361 26 6 0.000699434 -0.000248932 0.000663386 27 6 0.000864936 -0.000486310 0.000608260 28 1 0.000009686 -0.000039072 -0.000004388 29 1 0.000031728 0.000011133 0.000015829 30 1 0.000032823 0.000011523 -0.000022795 31 1 0.000022825 -0.000017304 0.000035644 32 1 0.000034790 -0.000012641 0.000026928 33 1 0.000028864 -0.000020229 0.000033444 34 1 0.000034107 0.000051661 0.000015435 35 1 0.000063098 -0.000005567 0.000066164 36 1 0.000015776 -0.000020605 0.000011190 37 1 0.000019105 -0.000025363 -0.000014666 38 1 0.000036461 -0.000029554 0.000034049 39 8 -0.000843005 0.000131603 -0.000176819 40 1 0.000034296 0.000075979 0.000098202 41 8 -0.002992627 0.002453440 0.001576459 42 1 0.000186092 -0.001069878 -0.001377241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031315 RMS 0.000682529 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 12:13:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 300 Point Number: 46 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.034221 -0.379833 -1.067240 2 6 1.989190 -0.531790 0.757124 3 6 3.113378 -0.605239 1.575973 4 6 0.725962 -0.516220 1.356064 5 6 2.979880 -0.643518 2.957786 6 6 0.591731 -0.565925 2.735689 7 6 1.720647 -0.619883 3.541392 8 8 -0.883533 -0.456912 -1.616126 9 14 -2.162899 0.529298 -1.487957 10 1 0.002488 -0.051263 -1.667261 11 6 2.034264 -2.141070 -1.678163 12 6 3.792948 -0.087343 -1.578231 13 6 -2.629027 0.999376 0.247063 14 6 -3.547788 0.238950 0.975555 15 6 -2.057647 2.115351 0.866354 16 6 -3.893209 0.586688 2.274233 17 6 -2.399960 2.467776 2.164783 18 6 -3.322556 1.704861 2.867966 19 1 -4.008236 -0.626275 0.513217 20 1 -1.334914 2.718419 0.326870 21 1 -4.612814 -0.009291 2.821522 22 1 -1.949633 3.337261 2.626892 23 1 -3.596388 1.981516 3.878504 24 1 3.758497 0.637412 -2.393630 25 1 4.389480 0.362188 -0.785331 26 6 3.166165 -2.180859 -2.705957 27 6 4.339556 -1.428458 -2.079091 28 1 1.621269 -0.643140 4.619093 29 1 4.105942 -0.626115 1.142320 30 1 -0.161525 -0.457952 0.737985 31 1 3.430191 -3.205490 -2.971997 32 1 2.853538 -1.673610 -3.623386 33 1 4.721861 -2.009280 -1.235028 34 1 2.240244 -2.821908 -0.850295 35 1 1.061122 -2.393411 -2.096329 36 1 3.864754 -0.690928 3.580042 37 1 -0.396769 -0.547073 3.177246 38 1 5.162719 -1.288645 -2.781316 39 8 -1.772909 1.878336 -2.334345 40 1 -2.387670 2.615196 -2.321539 41 8 -3.432316 -0.307804 -2.086592 42 1 -3.235131 -0.926060 -2.792136 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11021 NET REACTION COORDINATE UP TO THIS POINT = 5.11418 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. Point Number 47 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 12:13:49 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.036514 -0.378902 -1.067021 2 6 0 1.991511 -0.530832 0.757293 3 6 0 3.115369 -0.604958 1.576544 4 6 0 0.728011 -0.515999 1.355554 5 6 0 2.981229 -0.644327 2.958262 6 6 0 0.593130 -0.566907 2.735078 7 6 0 1.721693 -0.621259 3.541258 8 8 0 -0.888794 -0.458907 -1.620470 9 14 0 -2.166403 0.529490 -1.489267 10 1 0 -0.000660 -0.053576 -1.670147 11 6 0 2.036586 -2.140792 -1.676096 12 6 0 3.796136 -0.088084 -1.576817 13 6 0 -2.630434 0.999572 0.246481 14 6 0 -3.549073 0.239444 0.975496 15 6 0 -2.058220 2.115182 0.865712 16 6 0 -3.893258 0.586856 2.274587 17 6 0 -2.399417 2.467391 2.164518 18 6 0 -3.321647 1.704569 2.868271 19 1 0 -4.010223 -0.625457 0.513284 20 1 0 -1.335515 2.718089 0.326016 21 1 0 -4.612673 -0.009023 2.822246 22 1 0 -1.948500 3.336633 2.626502 23 1 0 -3.594590 1.981013 3.879113 24 1 0 3.762606 0.636395 -2.392277 25 1 0 4.391966 0.361316 -0.783554 26 6 0 3.168303 -2.181584 -2.703971 27 6 0 4.342098 -1.429745 -2.077215 28 1 0 1.621784 -0.645274 4.618883 29 1 0 4.108054 -0.625447 1.143209 30 1 0 -0.159255 -0.457308 0.737018 31 1 0 3.431604 -3.206439 -2.969856 32 1 0 2.855848 -1.674354 -3.621485 33 1 0 4.723963 -2.010528 -1.232979 34 1 0 2.242300 -2.820777 -0.847729 35 1 0 1.063430 -2.393373 -2.093876 36 1 0 3.865829 -0.692096 3.580853 37 1 0 -0.395562 -0.548472 3.176243 38 1 0 5.165258 -1.290319 -2.779472 39 8 0 -1.774846 1.878724 -2.334825 40 1 0 -2.385362 2.618820 -2.316304 41 8 0 -3.438402 -0.305075 -2.085484 42 1 0 -3.243668 -0.920409 -2.797998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831183 0.000000 3 C 2.864169 1.392739 0.000000 4 C 2.756782 1.398059 2.399214 0.000000 5 C 4.143168 2.415924 1.388773 2.768056 0.000000 6 C 4.071198 2.422478 2.775849 1.387036 2.399755 7 C 4.625374 2.798471 2.408880 2.403287 1.388109 8 O 2.978277 3.735651 5.125968 3.387335 5.998021 9 Si 4.320645 4.843506 6.211543 4.190904 6.903367 10 H 2.149342 3.176316 4.533724 3.146373 5.537402 11 C 1.864197 2.918113 3.755293 3.680112 4.960749 12 C 1.854923 2.983416 3.267153 4.265596 4.641166 13 C 5.040424 4.895451 6.112106 3.847876 6.445691 14 C 5.979382 5.598125 6.744558 4.359884 6.881662 15 C 5.169406 4.838746 5.888163 3.863436 6.114712 16 C 6.874680 6.179151 7.143426 4.839115 7.017250 17 C 6.182371 5.499988 6.340182 4.397254 6.266113 18 C 6.966869 6.138639 6.959716 4.859935 6.726936 19 H 6.254693 6.007437 7.204513 4.813757 7.406665 20 H 4.785654 4.670181 5.693578 3.972079 6.071972 21 H 7.711996 6.939132 7.850448 5.561574 7.621644 22 H 6.582374 5.828800 6.502409 4.860226 6.345103 23 H 7.857656 6.874565 7.550670 5.593594 7.140152 24 H 2.401359 3.797235 4.208492 4.958127 5.556894 25 H 2.485243 2.988700 2.851920 4.332440 4.123431 26 C 2.685185 4.011256 4.561946 5.020851 5.870182 27 C 2.727725 3.790481 3.941458 5.067590 5.274930 28 H 5.707228 3.880936 3.389432 3.385979 2.146102 29 H 3.039273 2.153518 1.083338 3.388475 2.136471 30 H 2.842904 2.152117 3.383750 1.083176 3.851174 31 H 3.682666 4.808782 5.247615 5.766893 6.473781 32 H 2.979059 4.607432 5.313235 5.535377 6.661063 33 H 3.148353 3.690119 3.529394 4.990166 4.740267 34 H 2.460324 2.807640 3.398412 3.529806 4.446181 35 H 2.461588 3.529810 4.569558 3.941523 5.679896 36 H 5.004719 3.392869 2.141971 3.850827 1.082782 37 H 4.893775 3.398492 3.858609 2.139715 3.385177 38 H 3.681333 4.812297 4.862780 6.114505 6.173239 39 O 4.607674 5.436230 6.736593 5.061412 7.550020 40 H 5.486349 6.206796 7.470277 5.744800 8.201797 41 O 5.569329 6.133213 7.513474 5.407793 8.171055 42 H 5.582995 6.340265 7.724861 5.761057 8.482930 6 7 8 9 10 6 C 0.000000 7 C 1.387998 0.000000 8 O 4.602017 5.786574 0.000000 9 Si 5.163544 6.461246 1.620625 0.000000 10 H 4.474606 5.517926 0.977519 2.250139 0.000000 11 C 4.900932 5.443246 3.374860 4.983013 2.916655 12 C 5.392676 5.548179 4.699786 5.995075 3.798099 13 C 4.363294 5.694178 2.940404 1.857181 3.420277 14 C 4.572109 5.924941 3.782039 2.840943 4.435823 15 C 4.209250 5.379071 3.764916 2.841135 3.920159 16 C 4.655201 5.881469 5.029105 4.141487 5.578836 17 C 4.299748 5.330921 5.017105 4.142451 5.178221 18 C 4.528004 5.594433 5.545106 4.658705 5.892136 19 H 5.111815 6.482554 3.784702 2.956990 4.601198 20 H 4.507155 5.552977 3.752555 2.962362 3.667237 21 H 5.236336 6.404374 5.814412 4.986318 6.438497 22 H 4.659323 5.474670 5.793606 4.986691 5.809371 23 H 5.033657 5.928645 6.596966 5.741615 6.917382 24 H 6.146811 6.399520 4.840547 5.998333 3.893546 25 H 5.260563 5.176854 5.409217 6.598372 4.500372 26 C 6.230726 6.597741 4.538902 6.106105 3.954686 27 C 6.160959 6.251993 5.339791 6.822380 4.573739 28 H 2.147788 1.082512 6.728095 7.282851 6.521835 29 H 3.859037 3.383101 5.712631 6.901638 5.012339 30 H 2.137834 3.380622 2.467789 3.155750 2.445935 31 H 6.897125 7.211211 5.294867 6.891080 4.838411 32 H 6.837560 7.328043 4.416301 5.884410 3.820246 33 H 5.907055 5.808359 5.836156 7.348095 5.132527 34 H 4.542708 4.936813 3.997413 5.574273 3.655769 35 H 5.184203 5.943773 2.788808 4.397783 2.605088 36 H 3.382539 2.145671 7.050856 7.974095 6.552132 37 H 1.082810 2.149722 4.822837 5.105376 4.887573 38 H 7.199857 7.228929 6.219813 7.663523 5.426494 39 O 6.106745 7.280389 2.599982 1.639731 2.706162 40 H 6.673584 7.853474 3.492320 2.257705 3.639508 41 O 6.289644 7.641125 2.596229 1.634001 3.471863 42 H 6.742470 8.057945 2.673011 2.230580 3.541264 11 12 13 14 15 11 C 0.000000 12 C 2.705454 0.000000 13 C 5.944683 6.768177 0.000000 14 C 6.625409 7.782909 1.397554 0.000000 15 C 6.429738 6.715193 1.398378 2.398560 0.000000 16 C 7.629614 8.626450 2.424515 1.388091 2.772737 17 C 7.460817 7.675475 2.426258 2.774749 1.388295 18 C 8.009290 8.581098 2.801531 2.404353 2.403142 19 H 6.607081 8.099169 2.148424 1.083675 3.383138 20 H 6.244056 6.150547 2.153239 3.386051 1.084929 21 H 8.306151 9.490314 3.403101 2.145569 3.855580 22 H 8.024677 7.899204 3.404613 3.857492 2.145778 23 H 8.919628 9.416537 3.884436 3.386167 3.385117 24 H 3.347361 1.091315 6.925742 8.059784 6.832519 25 H 3.550351 1.089147 7.126181 8.134447 6.884841 26 C 1.529371 2.459145 7.242256 8.032621 7.649927 27 C 2.445786 1.532490 7.740630 8.624142 7.886153 28 H 6.483471 6.589762 6.317023 6.387077 5.937073 29 H 3.812576 2.790089 6.989423 7.707643 6.753591 30 H 3.671369 4.597312 2.910302 3.468891 3.200052 31 H 2.180710 3.434760 8.048830 8.727529 8.553911 32 H 2.161780 2.753373 7.225672 8.112822 7.657910 33 H 2.726778 2.162146 8.083109 8.853410 8.211211 34 H 1.091280 3.227009 6.287758 6.799199 6.767130 35 H 1.088747 3.612394 5.534797 6.134163 6.231447 36 H 5.751553 5.193385 7.495413 7.914318 7.095573 37 H 5.656502 6.354044 3.996824 3.925396 3.898466 38 H 3.424811 2.183173 8.670226 9.611427 8.778579 39 O 5.578301 5.956404 2.857985 4.097969 3.221747 40 H 6.528199 6.788599 3.041363 4.225116 3.238194 41 O 5.789037 7.255644 2.791591 3.111004 4.058584 42 H 5.534354 7.193253 3.651196 3.959518 4.903353 16 17 18 19 20 16 C 0.000000 17 C 2.404181 0.000000 18 C 1.388698 1.388406 0.000000 19 H 2.141395 3.858365 3.383655 0.000000 20 H 3.857607 2.138885 3.381568 4.285841 0.000000 21 H 1.082848 3.385814 2.145988 2.464597 4.940452 22 H 3.386326 1.082746 2.146537 4.941109 2.459794 23 H 2.146481 2.145888 1.082923 4.277294 4.274482 24 H 8.966289 7.879560 8.888251 8.393535 6.141124 25 H 8.834480 7.697374 8.639444 8.558756 6.292024 26 C 9.072814 8.735827 9.395293 8.018947 7.312455 27 C 9.530265 8.867243 9.644415 8.781733 7.430702 28 H 6.117970 5.646472 5.746644 6.969636 6.203752 29 H 8.171334 7.277080 7.975292 8.142680 6.440457 30 H 4.170993 3.950943 4.383683 3.861126 3.411108 31 H 9.774808 9.620548 10.188627 8.612463 8.287836 32 H 9.242682 8.845886 9.575777 8.083281 7.241812 33 H 9.659499 9.073990 9.764939 9.014093 7.842675 34 H 7.681530 7.654012 8.077433 6.765045 6.697573 35 H 7.248034 7.331593 7.787486 5.971999 6.143114 36 H 7.971542 7.158329 7.609967 8.452610 7.019779 37 H 3.786269 3.759581 3.705809 4.490329 4.435959 38 H 10.541538 9.787121 10.625155 9.771067 8.244480 39 O 5.234814 4.580471 5.430942 4.402222 2.824468 40 H 5.242033 4.483403 5.347177 4.601313 2.844976 41 O 4.473551 5.179631 5.347148 2.680153 4.401930 42 H 5.331504 6.067662 6.245253 3.411626 5.161315 21 22 23 24 25 21 H 0.000000 22 H 4.281303 0.000000 23 H 2.472591 2.473126 0.000000 24 H 9.887017 8.068219 9.760464 0.000000 25 H 9.706826 7.789897 9.388768 1.749215 0.000000 26 C 9.787884 9.222057 10.315083 2.896784 3.413458 27 C 10.305876 9.187760 10.492956 2.168873 2.209966 28 H 6.519292 5.707196 5.886866 7.441919 6.154141 29 H 8.902259 7.387833 8.579599 3.769780 2.183283 30 H 4.937820 4.600602 5.255444 5.135140 4.867843 31 H 10.415483 10.152661 11.098893 3.900069 4.293145 32 H 10.003689 9.339652 10.546508 2.769968 3.815425 33 H 10.374181 9.381337 10.548185 3.045386 2.436770 34 H 8.268332 8.218685 8.914567 4.080319 3.840691 35 H 7.878548 8.011658 8.746942 4.068671 4.514910 36 H 8.539734 7.137777 7.930468 6.119953 4.520458 37 H 4.266186 4.219938 4.138369 7.050013 6.279183 38 H 11.341468 10.061749 11.479255 2.414453 2.703622 39 O 6.181604 5.174015 6.475721 5.675390 6.537472 40 H 6.186370 5.013725 6.344464 6.460130 7.306013 41 O 5.054935 6.138784 6.389602 7.268769 7.965788 42 H 5.855932 7.016058 7.288704 7.188611 8.000233 26 27 28 29 30 26 C 0.000000 27 C 1.528358 0.000000 28 H 7.640429 7.270023 0.000000 29 H 4.255054 3.327583 4.273434 0.000000 30 H 5.087846 5.397010 4.275079 4.289893 0.000000 31 H 1.091031 2.186881 8.211210 4.902694 5.847470 32 H 1.093958 2.157207 8.395570 5.036918 5.437702 33 H 2.147825 1.093556 6.762524 2.818522 5.489918 34 H 2.170641 2.802813 5.916223 3.502050 3.723557 35 H 2.201718 3.417385 6.959076 4.782679 3.641053 36 H 6.496470 5.725792 2.472941 2.450555 4.933945 37 H 7.067185 7.128877 2.481988 4.941833 2.452340 38 H 2.188123 1.090961 8.228484 4.116693 6.435064 39 O 6.407581 6.959118 8.140130 7.278469 4.183707 40 H 7.351011 7.855365 8.649182 8.041017 4.872463 41 O 6.895823 7.861370 8.406530 8.214384 4.329261 42 H 6.535502 7.636936 8.874595 8.346732 4.714277 31 32 33 34 35 31 H 0.000000 32 H 1.761647 0.000000 33 H 2.473284 3.050873 0.000000 34 H 2.463047 3.063406 2.638858 0.000000 35 H 2.652671 2.462385 3.779843 1.767850 0.000000 36 H 7.030096 7.338839 5.064349 5.174888 6.553650 37 H 7.712751 7.618949 6.912914 5.321094 5.771176 38 H 2.591007 2.487940 1.762123 3.823299 4.302530 39 O 7.305427 5.976887 7.653421 6.358791 5.134654 40 H 8.258200 6.899646 8.552599 7.291172 6.088162 41 O 7.509794 6.622070 8.382096 6.334917 4.962615 42 H 7.057955 6.200860 8.192728 6.124606 4.606138 36 37 38 39 40 36 H 0.000000 37 H 4.282965 0.000000 38 H 6.519211 8.181907 0.000000 39 O 8.568639 6.177830 7.642355 0.000000 40 H 9.209561 6.645233 8.515149 0.959591 0.000000 41 O 9.252510 6.083083 8.687652 2.756550 3.116302 42 H 9.554413 6.628846 8.417079 3.194857 3.673535 41 42 41 O 0.000000 42 H 0.961370 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3461531 0.1801983 0.1324629 Leave Link 202 at Wed Feb 28 12:13:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1951.2423172213 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029511197 Hartrees. Nuclear repulsion after empirical dispersion term = 1951.2393661017 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3666 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.92D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.70% GePol: Cavity surface area = 413.446 Ang**2 GePol: Cavity volume = 516.058 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158092049 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1951.2235568968 Hartrees. Leave Link 301 at Wed Feb 28 12:13:49 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43386 LenP2D= 93127. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.38D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 12:13:52 2018, MaxMem= 3087007744 cpu: 32.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 12:13:53 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000085 -0.000015 0.000065 Rot= 1.000000 -0.000004 0.000009 0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46066846558 Leave Link 401 at Wed Feb 28 12:14:01 2018, MaxMem= 3087007744 cpu: 96.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 1.42D-14 for 3610. Iteration 1 A*A^-1 deviation from orthogonality is 7.92D-15 for 2235 84. Iteration 1 A^-1*A deviation from unit magnitude is 1.49D-14 for 3610. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-13 for 1949 1897. E= -1479.02396019191 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02396019191 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=8.02D-04 OVMax= 1.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 E= -1479.02398665638 Delta-E= -0.000026464467 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02398665638 IErMin= 2 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 2.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.102D+01 Coeff: -0.201D-01 0.102D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=6.02D-04 DE=-2.65D-05 OVMax= 4.00D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.20D-06 CP: 1.00D+00 1.09D+00 E= -1479.02398742920 Delta-E= -0.000000772826 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02398742920 IErMin= 3 ErrMin= 3.50D-05 ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-01 0.540D+00 0.525D+00 Coeff: -0.645D-01 0.540D+00 0.525D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=2.31D-04 DE=-7.73D-07 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.97D-07 CP: 1.00D+00 1.11D+00 6.10D-01 E= -1479.02398839240 Delta-E= -0.000000963194 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02398839240 IErMin= 4 ErrMin= 3.71D-06 ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-02-0.101D-01 0.709D-01 0.947D+00 Coeff: -0.774D-02-0.101D-01 0.709D-01 0.947D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=4.74D-05 DE=-9.63D-07 OVMax= 4.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 1.11D+00 6.85D-01 1.10D+00 E= -1479.02398841417 Delta-E= -0.000000021776 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02398841417 IErMin= 5 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.842D-03-0.367D-01-0.588D-02 0.346D+00 0.695D+00 Coeff: 0.842D-03-0.367D-01-0.588D-02 0.346D+00 0.695D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.28D-05 DE=-2.18D-08 OVMax= 1.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.90D-08 CP: 1.00D+00 1.12D+00 6.95D-01 1.14D+00 9.22D-01 E= -1479.02398841701 Delta-E= -0.000000002840 Rises=F Damp=F DIIS: error= 9.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02398841701 IErMin= 6 ErrMin= 9.80D-07 ErrMax= 9.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-10 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.160D-01-0.127D-01 0.285D-01 0.341D+00 0.658D+00 Coeff: 0.141D-02-0.160D-01-0.127D-01 0.285D-01 0.341D+00 0.658D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=2.01D-06 DE=-2.84D-09 OVMax= 7.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.12D+00 6.96D-01 1.15D+00 9.94D-01 CP: 8.68D-01 E= -1479.02398841765 Delta-E= -0.000000000641 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02398841765 IErMin= 7 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 6.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.997D-03-0.272D-02-0.221D-01 0.350D-01 0.174D+00 Coeff-Com: 0.817D+00 Coeff: 0.264D-03-0.997D-03-0.272D-02-0.221D-01 0.350D-01 0.174D+00 Coeff: 0.817D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=8.12D-07 DE=-6.41D-10 OVMax= 1.53D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.79D-09 CP: 1.00D+00 1.12D+00 6.97D-01 1.15D+00 1.01D+00 CP: 9.23D-01 9.86D-01 E= -1479.02398841771 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02398841771 IErMin= 8 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-04 0.184D-02 0.344D-03-0.166D-01-0.299D-01 0.121D-02 Coeff-Com: 0.436D+00 0.607D+00 Coeff: -0.666D-04 0.184D-02 0.344D-03-0.166D-01-0.299D-01 0.121D-02 Coeff: 0.436D+00 0.607D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=2.79D-07 DE=-5.28D-11 OVMax= 7.75D-07 Error on total polarization charges = 0.00909 SCF Done: E(RM062X) = -1479.02398842 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0035 KE= 1.473870352132D+03 PE=-7.382315708898D+03 EE= 2.478197811451D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 12:28:23 2018, MaxMem= 3087007744 cpu: 10278.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 12:28:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57395989D+02 Leave Link 801 at Wed Feb 28 12:28:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 12:28:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 12:28:23 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 12:28:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 12:28:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43386 LenP2D= 93127. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 12:28:46 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 12:28:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 12:32:55 2018, MaxMem= 3087007744 cpu: 2986.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.87602212D-01-3.48595802D-02 2.36944151D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001874315 0.000758260 0.000174409 2 6 0.000741053 0.000290418 0.000055580 3 6 0.000643805 0.000099825 0.000188373 4 6 0.000670836 0.000074915 -0.000138525 5 6 0.000443387 -0.000254829 0.000158093 6 6 0.000459970 -0.000312100 -0.000183450 7 6 0.000351183 -0.000448311 -0.000032576 8 8 -0.001338887 -0.000399796 -0.001936509 9 14 -0.002662002 0.000231411 -0.000886109 10 1 -0.000814505 -0.000381474 -0.000017390 11 6 0.000745748 0.000115511 0.000650162 12 6 0.000983492 -0.000317784 0.000449469 13 6 -0.000437689 0.000048112 -0.000151533 14 6 -0.000415012 0.000147690 0.000013654 15 6 -0.000185384 -0.000070312 -0.000194375 16 6 -0.000013013 0.000053528 0.000140210 17 6 0.000179282 -0.000130816 -0.000075262 18 6 0.000300558 -0.000091132 0.000114126 19 1 -0.000039437 0.000015143 0.000000533 20 1 -0.000007985 -0.000006073 -0.000017386 21 1 0.000004847 0.000005757 0.000011775 22 1 0.000026531 -0.000013192 -0.000007768 23 1 0.000038352 -0.000011623 0.000010074 24 1 0.000104344 0.000032801 -0.000021758 25 1 0.000095518 -0.000015514 0.000077345 26 6 0.000693503 -0.000259027 0.000665461 27 6 0.000809210 -0.000410606 0.000625069 28 1 0.000009509 -0.000042800 0.000001369 29 1 0.000047386 0.000007634 0.000026804 30 1 0.000054739 0.000011856 -0.000005935 31 1 0.000034103 -0.000018946 0.000041739 32 1 0.000045802 -0.000011278 0.000033082 33 1 0.000047264 -0.000030429 0.000039954 34 1 0.000084083 -0.000016668 0.000113316 35 1 0.000010479 -0.000037793 0.000021274 36 1 0.000019298 -0.000023024 0.000022893 37 1 0.000023050 -0.000029356 -0.000019319 38 1 0.000059939 -0.000043776 0.000035424 39 8 -0.000757379 -0.000004604 -0.000170487 40 1 -0.000069896 0.000145412 0.000085235 41 8 -0.002489645 0.000589365 -0.000641026 42 1 -0.000370752 0.000753625 0.000743981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662002 RMS 0.000528264 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 12:32:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 300 Point Number: 47 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.036514 -0.378902 -1.067021 2 6 1.991511 -0.530832 0.757293 3 6 3.115369 -0.604958 1.576544 4 6 0.728011 -0.515999 1.355554 5 6 2.981229 -0.644327 2.958262 6 6 0.593130 -0.566907 2.735078 7 6 1.721693 -0.621259 3.541258 8 8 -0.888794 -0.458907 -1.620470 9 14 -2.166403 0.529490 -1.489267 10 1 -0.000660 -0.053576 -1.670147 11 6 2.036586 -2.140792 -1.676096 12 6 3.796136 -0.088084 -1.576817 13 6 -2.630434 0.999572 0.246481 14 6 -3.549073 0.239444 0.975496 15 6 -2.058220 2.115182 0.865712 16 6 -3.893258 0.586856 2.274587 17 6 -2.399417 2.467391 2.164518 18 6 -3.321647 1.704569 2.868271 19 1 -4.010223 -0.625457 0.513284 20 1 -1.335515 2.718089 0.326016 21 1 -4.612673 -0.009023 2.822246 22 1 -1.948500 3.336633 2.626502 23 1 -3.594590 1.981013 3.879113 24 1 3.762606 0.636395 -2.392277 25 1 4.391966 0.361316 -0.783554 26 6 3.168303 -2.181584 -2.703971 27 6 4.342098 -1.429745 -2.077215 28 1 1.621784 -0.645274 4.618883 29 1 4.108054 -0.625447 1.143209 30 1 -0.159255 -0.457308 0.737018 31 1 3.431604 -3.206439 -2.969856 32 1 2.855848 -1.674354 -3.621485 33 1 4.723963 -2.010528 -1.232979 34 1 2.242300 -2.820777 -0.847729 35 1 1.063430 -2.393373 -2.093876 36 1 3.865829 -0.692096 3.580853 37 1 -0.395562 -0.548472 3.176243 38 1 5.165258 -1.290319 -2.779472 39 8 -1.774846 1.878724 -2.334825 40 1 -2.385362 2.618820 -2.316304 41 8 -3.438402 -0.305075 -2.085484 42 1 -3.243668 -0.920409 -2.797998 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11049 NET REACTION COORDINATE UP TO THIS POINT = 5.22467 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. Point Number 48 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 12:32:55 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.038765 -0.377980 -1.066833 2 6 0 1.993893 -0.529930 0.757466 3 6 0 3.117418 -0.604624 1.577142 4 6 0 0.730170 -0.515744 1.355152 5 6 0 2.982649 -0.645099 2.958770 6 6 0 0.594612 -0.567873 2.734540 7 6 0 1.722829 -0.622668 3.541181 8 8 0 -0.893494 -0.460278 -1.625021 9 14 0 -2.170133 0.529794 -1.490431 10 1 0 -0.006810 -0.056634 -1.673460 11 6 0 2.038898 -2.140663 -1.673958 12 6 0 3.799311 -0.088911 -1.575466 13 6 0 -2.631841 0.999664 0.246050 14 6 0 -3.550387 0.239869 0.975582 15 6 0 -2.058796 2.114939 0.865116 16 6 0 -3.893310 0.587009 2.275068 17 6 0 -2.398850 2.466966 2.164288 18 6 0 -3.320708 1.704274 2.868646 19 1 0 -4.012289 -0.624686 0.513481 20 1 0 -1.336094 2.717654 0.325176 21 1 0 -4.612547 -0.008754 2.823064 22 1 0 -1.947255 3.335955 2.626085 23 1 0 -3.592711 1.980525 3.879784 24 1 0 3.767388 0.635735 -2.391024 25 1 0 4.394940 0.359938 -0.781592 26 6 0 3.170488 -2.182411 -2.701879 27 6 0 4.344651 -1.431053 -2.075286 28 1 0 1.622382 -0.647465 4.618744 29 1 0 4.110313 -0.624872 1.144286 30 1 0 -0.156873 -0.456586 0.736284 31 1 0 3.433204 -3.207446 -2.967642 32 1 0 2.858269 -1.675134 -3.619469 33 1 0 4.726173 -2.011814 -1.230878 34 1 0 2.245186 -2.819697 -0.844728 35 1 0 1.065820 -2.394366 -2.091537 36 1 0 3.866928 -0.693222 3.581796 37 1 0 -0.394281 -0.549888 3.175279 38 1 0 5.167944 -1.292301 -2.777546 39 8 0 -1.777083 1.878759 -2.335354 40 1 0 -2.383500 2.622198 -2.311614 41 8 0 -3.444643 -0.302003 -2.085573 42 1 0 -3.252438 -0.917109 -2.797001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831167 0.000000 3 C 2.864519 1.392751 0.000000 4 C 2.756341 1.398008 2.399194 0.000000 5 C 4.143399 2.415914 1.388775 2.768029 0.000000 6 C 4.070881 2.422447 2.775873 1.387012 2.399784 7 C 4.625309 2.798418 2.408870 2.403233 1.388111 8 O 2.986049 3.744075 5.134403 3.394229 6.005812 9 Si 4.326467 4.849245 6.217323 4.195504 6.908468 10 H 2.157693 3.183744 4.541752 3.150621 5.544431 11 C 1.864310 2.916900 3.753967 3.678130 4.958785 12 C 1.855206 2.982717 3.266478 4.265013 4.640644 13 C 5.043424 4.898839 6.115515 3.850933 6.448767 14 C 5.982626 5.601715 6.747938 4.363277 6.884531 15 C 5.170791 4.840580 5.890348 3.865095 6.116974 16 C 6.876702 6.181411 7.145446 4.841371 7.018857 17 C 6.182742 5.500612 6.341027 4.397957 6.267111 18 C 6.967620 6.139522 6.960492 4.860941 6.727554 19 H 6.258875 6.011883 7.208641 4.817800 7.410062 20 H 4.786472 4.671455 5.695500 3.973054 6.074164 21 H 7.714116 6.941425 7.852372 5.563850 7.623015 22 H 6.581741 5.828332 6.502258 4.859985 6.345347 23 H 7.857804 6.874692 7.550562 5.593962 7.139855 24 H 2.401923 3.796979 4.208004 4.958269 5.556676 25 H 2.485446 2.987572 2.850626 4.331631 4.122496 26 C 2.685171 4.010254 4.560949 5.019207 5.868693 27 C 2.728195 3.789798 3.940726 5.066574 5.273945 28 H 5.707170 3.880889 3.389441 3.385916 2.146124 29 H 3.039954 2.153573 1.083335 3.388472 2.136442 30 H 2.842224 2.152120 3.383775 1.083209 3.851179 31 H 3.682854 4.808028 5.246853 5.765258 6.472325 32 H 2.978279 4.606104 5.312054 5.533521 6.659555 33 H 3.149363 3.689830 3.528917 4.989371 4.739297 34 H 2.460472 2.805923 3.395996 3.527456 4.442896 35 H 2.462205 3.529060 4.568527 3.939740 5.678008 36 H 5.005129 3.392899 2.142021 3.850805 1.082787 37 H 4.893340 3.398469 3.858635 2.139723 3.385202 38 H 3.681614 4.811665 4.862188 6.113598 6.172496 39 O 4.611151 5.439447 6.740249 5.063575 7.553321 40 H 5.486982 6.206185 7.469599 5.743413 8.200471 41 O 5.577757 6.141051 7.521151 5.414180 8.177604 42 H 5.592939 6.348868 7.733423 5.767376 8.489947 6 7 8 9 10 6 C 0.000000 7 C 1.388001 0.000000 8 O 4.607798 5.793199 0.000000 9 Si 5.167114 6.465326 1.621162 0.000000 10 H 4.478117 5.523090 0.975440 2.248858 0.000000 11 C 4.898416 5.440761 3.380090 4.988082 2.920291 12 C 5.392184 5.547680 4.707737 6.002024 3.807520 13 C 4.365747 5.696753 2.941800 1.857234 3.419220 14 C 4.574647 5.927316 3.783176 2.840841 4.434216 15 C 4.211033 5.381125 3.767022 2.841423 3.920554 16 C 4.656857 5.882804 5.030547 4.141449 5.577637 17 C 4.300727 5.331970 5.019335 4.142695 5.178680 18 C 4.528837 5.595018 5.547044 4.658839 5.891811 19 H 5.114672 6.485256 3.785116 2.956692 4.598832 20 H 4.508586 5.554948 3.754786 2.962901 3.668544 21 H 5.237839 6.405433 5.815556 4.986147 6.436912 22 H 4.659691 5.475181 5.796008 4.986975 5.810428 23 H 5.033844 5.928425 6.598952 5.741738 6.917168 24 H 6.147079 6.399598 4.848899 6.006367 3.903696 25 H 5.259896 5.176104 5.417717 6.605413 4.510473 26 C 6.228685 6.595780 4.543271 6.111129 3.958762 27 C 6.159732 6.250771 5.346335 6.828572 4.581016 28 H 2.147760 1.082518 6.734187 7.286366 6.526498 29 H 3.859055 3.383074 5.721384 6.907894 5.021284 30 H 2.137789 3.380578 2.473537 3.159814 2.447314 31 H 6.894913 7.209108 5.298101 6.895397 4.841097 32 H 6.835466 7.326105 4.419211 5.888917 3.822980 33 H 5.905870 5.807095 5.843225 7.354331 5.140014 34 H 4.539412 4.933153 4.003377 5.579522 3.659618 35 H 5.181615 5.941220 2.792355 4.402663 2.605824 36 H 3.382545 2.145644 7.058812 7.979309 6.559635 37 H 1.082813 2.149729 4.827020 5.107662 4.889141 38 H 7.198837 7.227969 6.225882 7.669686 5.433596 39 O 6.108581 7.282869 2.599307 1.639539 2.705128 40 H 6.671534 7.851516 3.491874 2.257879 3.637587 41 O 6.294423 7.646304 2.597215 1.634153 3.471129 42 H 6.746829 8.063034 2.673359 2.229806 3.540742 11 12 13 14 15 11 C 0.000000 12 C 2.705262 0.000000 13 C 5.946753 6.772196 0.000000 14 C 6.627752 7.786784 1.397581 0.000000 15 C 6.430251 6.717947 1.398379 2.398528 0.000000 16 C 7.630602 8.629015 2.424563 1.388080 2.772721 17 C 7.460294 7.676944 2.426294 2.774711 1.388312 18 C 8.009005 8.582559 2.801611 2.404355 2.403165 19 H 6.610593 8.103817 2.148411 1.083673 3.383095 20 H 6.244225 6.153181 2.153302 3.386080 1.084941 21 H 8.307223 9.492779 3.403102 2.145504 3.855552 22 H 8.023287 7.899732 3.404627 3.857453 2.145771 23 H 8.918702 9.417234 3.884505 3.386157 3.385142 24 H 3.348171 1.091452 6.930853 8.064773 6.836293 25 H 3.549684 1.089254 7.130283 8.138199 6.887842 26 C 1.529334 2.459058 7.244508 8.035006 7.650887 27 C 2.445630 1.532501 7.743928 8.627363 7.888229 28 H 6.480835 6.589328 6.319169 6.388859 5.938996 29 H 3.811940 2.789449 6.993038 7.711197 6.755916 30 H 3.669712 4.596821 2.913153 3.472499 3.201039 31 H 2.180765 3.434741 8.050612 8.729463 8.554524 32 H 2.161736 2.753110 7.227592 8.114962 7.658569 33 H 2.726605 2.162260 8.086451 8.856635 8.213348 34 H 1.091451 3.225907 6.289889 6.801701 6.767456 35 H 1.088861 3.612952 5.536827 6.136431 6.232083 36 H 5.749759 5.192987 7.498471 7.917043 7.097910 37 H 5.653849 6.353604 3.998521 3.927262 3.899842 38 H 3.424698 2.183186 8.673631 9.614718 8.780891 39 O 5.581658 5.961991 2.857807 4.097909 3.221513 40 H 6.530624 6.791111 3.039068 4.224071 3.233319 41 O 5.798217 7.265019 2.791317 3.110543 4.058170 42 H 5.545858 7.204528 3.649563 3.957240 4.901958 16 17 18 19 20 16 C 0.000000 17 C 2.404146 0.000000 18 C 1.388700 1.388395 0.000000 19 H 2.141390 3.858324 3.383658 0.000000 20 H 3.857600 2.138838 3.381548 4.285874 0.000000 21 H 1.082836 3.385798 2.146017 2.464519 4.940434 22 H 3.386303 1.082745 2.146530 4.941067 2.459674 23 H 2.146475 2.145892 1.082913 4.277284 4.274449 24 H 8.970010 7.882054 8.890838 8.399297 6.144726 25 H 8.836844 7.698919 8.640757 8.563188 6.295118 26 C 9.073970 8.735778 9.395355 8.022302 7.313206 27 C 9.532165 8.868109 9.645230 8.785806 7.432688 28 H 6.118791 5.647508 5.746969 6.971601 6.205750 29 H 8.173452 7.277986 7.976115 8.147060 6.442575 30 H 4.173478 3.951306 4.384762 3.865506 3.411066 31 H 9.775567 9.620214 10.188355 8.615348 8.288285 32 H 9.243738 8.845685 9.575792 8.086365 7.242203 33 H 9.661317 9.074833 9.765639 9.018184 7.844760 34 H 7.682442 7.653108 8.076796 6.768958 6.697499 35 H 7.249056 7.331340 7.787419 5.975373 6.143488 36 H 7.972944 7.159336 7.610432 8.455845 7.022186 37 H 3.787628 3.760560 3.706649 4.492298 4.436995 38 H 10.543579 9.788268 10.626201 9.775134 8.246765 39 O 5.234790 4.580323 5.430915 4.402186 2.824294 40 H 5.240150 4.478619 5.343784 4.601779 2.838808 41 O 4.472900 5.179015 5.346475 2.679819 4.401820 42 H 5.329069 6.065885 6.243065 3.409131 5.160606 21 22 23 24 25 21 H 0.000000 22 H 4.281315 0.000000 23 H 2.472641 2.473151 0.000000 24 H 9.890672 8.069679 9.762302 0.000000 25 H 9.708980 7.790531 9.389211 1.749331 0.000000 26 C 9.789046 9.221218 10.314513 2.897389 3.413257 27 C 10.307675 9.187782 10.493018 2.168995 2.209938 28 H 6.519721 5.707945 5.886390 7.442077 6.153500 29 H 8.904279 7.387693 8.579488 3.768972 2.181713 30 H 4.940470 4.600020 5.256052 5.135469 4.867202 31 H 10.416238 10.151612 11.098007 3.900539 4.293016 32 H 10.004807 9.338684 10.545984 2.770503 3.815288 33 H 10.375857 9.381335 10.548055 3.045444 2.436552 34 H 8.269377 8.216761 8.913146 4.080213 3.838686 35 H 7.879614 8.010691 8.746328 4.070586 4.514996 36 H 8.540824 7.138093 7.929939 6.119691 4.519635 37 H 4.267394 4.220559 4.138753 7.050455 6.278633 38 H 11.343383 10.062109 11.479569 2.414183 2.703935 39 O 6.181572 5.173805 6.475708 5.682373 6.543306 40 H 6.185101 5.008056 6.340925 6.464191 7.307943 41 O 5.054178 6.138130 6.388845 7.279151 7.974810 42 H 5.853216 7.014408 7.286392 7.200978 8.010936 26 27 28 29 30 26 C 0.000000 27 C 1.528337 0.000000 28 H 7.638339 7.268755 0.000000 29 H 4.254667 3.327235 4.273426 0.000000 30 H 5.086331 5.396131 4.275006 4.289949 0.000000 31 H 1.091030 2.186917 8.208887 4.902665 5.845934 32 H 1.093975 2.157175 8.393550 5.036271 5.435855 33 H 2.147814 1.093558 6.761142 2.818563 5.489317 34 H 2.170559 2.801849 5.912360 3.500305 3.722066 35 H 2.201606 3.417450 6.956242 4.782322 3.639580 36 H 6.495175 5.724963 2.472922 2.450584 4.933955 37 H 7.064962 7.127577 2.481943 4.941854 2.452297 38 H 2.188116 1.090978 8.227511 4.116408 6.434213 39 O 6.411388 6.964059 8.142337 7.282685 4.184959 40 H 7.354139 7.858289 8.646829 8.040915 4.870982 41 O 6.904761 7.870703 8.410824 8.222749 4.335460 42 H 6.547061 7.648579 8.878617 8.356389 4.720032 31 32 33 34 35 31 H 0.000000 32 H 1.761649 0.000000 33 H 2.473390 3.050867 0.000000 34 H 2.463433 3.063508 2.637629 0.000000 35 H 2.652011 2.462670 3.779585 1.768147 0.000000 36 H 7.028840 7.337559 5.063479 5.171660 6.551856 37 H 7.710235 7.616683 6.911620 5.317826 5.768305 38 H 2.590992 2.487970 1.762113 3.822465 4.302624 39 O 7.308649 5.980435 7.658249 6.362083 5.138205 40 H 8.261305 6.903166 8.555087 7.293196 6.091975 41 O 7.518273 6.630613 8.391437 6.344497 4.972153 42 H 7.069127 6.212229 8.204228 6.136373 4.618151 36 37 38 39 40 36 H 0.000000 37 H 4.282955 0.000000 38 H 6.518648 8.180809 0.000000 39 O 8.572200 6.178798 7.647520 0.000000 40 H 9.208265 6.642673 8.518492 0.959691 0.000000 41 O 9.259115 6.086273 8.696906 2.756604 3.118985 42 H 9.561618 6.631141 8.428759 3.194787 3.676594 41 42 41 O 0.000000 42 H 0.959910 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460190 0.1800179 0.1323458 Leave Link 202 at Wed Feb 28 12:32:56 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1950.7493972174 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029497398 Hartrees. Nuclear repulsion after empirical dispersion term = 1950.7464474776 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3661 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.49% GePol: Cavity surface area = 413.574 Ang**2 GePol: Cavity volume = 516.218 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158104017 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1950.7306370758 Hartrees. Leave Link 301 at Wed Feb 28 12:32:56 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43375 LenP2D= 93098. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.38D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 12:32:59 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 12:33:00 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000082 -0.000045 0.000107 Rot= 1.000000 0.000003 0.000005 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46080016081 Leave Link 401 at Wed Feb 28 12:33:07 2018, MaxMem= 3087007744 cpu: 93.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2691. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1635 586. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 2699. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-14 for 1899 1892. E= -1479.02413244508 DIIS: error= 9.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02413244508 IErMin= 1 ErrMin= 9.17D-05 ErrMax= 9.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=7.94D-04 OVMax= 9.36D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 E= -1479.02415259890 Delta-E= -0.000020153817 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02415259890 IErMin= 2 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-07 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.105D+01 Coeff: -0.500D-01 0.105D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.50D-04 DE=-2.02D-05 OVMax= 3.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 1.07D+00 E= -1479.02415327722 Delta-E= -0.000000678317 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02415327722 IErMin= 3 ErrMin= 1.87D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-07 BMatP= 8.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-01 0.535D+00 0.530D+00 Coeff: -0.649D-01 0.535D+00 0.530D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=9.98D-05 DE=-6.78D-07 OVMax= 1.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.60D-07 CP: 1.00D+00 1.09D+00 6.64D-01 E= -1479.02415376980 Delta-E= -0.000000492578 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02415376980 IErMin= 4 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 7.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-02-0.685D-02 0.116D+00 0.900D+00 Coeff: -0.940D-02-0.685D-02 0.116D+00 0.900D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=1.49D-05 DE=-4.93D-07 OVMax= 3.59D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.10D+00 7.50D-01 1.04D+00 E= -1479.02415378936 Delta-E= -0.000000019566 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02415378936 IErMin= 5 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.355D-01 0.408D-02 0.282D+00 0.748D+00 Coeff: 0.101D-02-0.355D-01 0.408D-02 0.282D+00 0.748D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=8.42D-08 MaxDP=5.58D-06 DE=-1.96D-08 OVMax= 9.89D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.03D-08 CP: 1.00D+00 1.10D+00 7.61D-01 1.07D+00 9.04D-01 E= -1479.02415379107 Delta-E= -0.000000001705 Rises=F Damp=F DIIS: error= 9.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02415379107 IErMin= 6 ErrMin= 9.04D-07 ErrMax= 9.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-10 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.152D-01-0.983D-02 0.355D-01 0.357D+00 0.631D+00 Coeff: 0.137D-02-0.152D-01-0.983D-02 0.355D-01 0.357D+00 0.631D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=5.64D-06 DE=-1.70D-09 OVMax= 3.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 1.00D+00 1.10D+00 7.62D-01 1.09D+00 9.66D-01 CP: 8.17D-01 E= -1479.02415379131 Delta-E= -0.000000000248 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02415379131 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 4.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.470D-03-0.313D-02-0.194D-01 0.198D-01 0.159D+00 Coeff-Com: 0.844D+00 Coeff: 0.230D-03-0.470D-03-0.313D-02-0.194D-01 0.198D-01 0.159D+00 Coeff: 0.844D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.95D-09 MaxDP=8.05D-07 DE=-2.48D-10 OVMax= 1.19D-06 Error on total polarization charges = 0.00909 SCF Done: E(RM062X) = -1479.02415379 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0035 KE= 1.473872096836D+03 PE=-7.381322002330D+03 EE= 2.477695114626D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 12:45:56 2018, MaxMem= 3087007744 cpu: 9164.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 12:45:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57571597D+02 Leave Link 801 at Wed Feb 28 12:45:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 12:45:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 12:45:57 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 12:45:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 12:45:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43375 LenP2D= 93098. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 12:46:20 2018, MaxMem= 3087007744 cpu: 263.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 12:46:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 12:50:28 2018, MaxMem= 3087007744 cpu: 2980.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.83150097D-01-3.22955755D-02 2.43238553D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001763951 0.000721333 0.000153751 2 6 0.000725641 0.000281066 0.000060473 3 6 0.000630426 0.000094648 0.000186844 4 6 0.000654972 0.000083721 -0.000125230 5 6 0.000430056 -0.000249045 0.000161516 6 6 0.000450534 -0.000296594 -0.000161640 7 6 0.000340457 -0.000445101 -0.000018971 8 8 -0.002773118 -0.000932134 -0.001737334 9 14 -0.002582802 0.000127377 -0.000884781 10 1 0.000541992 0.000236313 -0.000119351 11 6 0.000722517 0.000018597 0.000657350 12 6 0.000982629 -0.000208010 0.000416231 13 6 -0.000419089 0.000025356 -0.000148983 14 6 -0.000388553 0.000130374 0.000007895 15 6 -0.000152975 -0.000077904 -0.000188585 16 6 -0.000012232 0.000051448 0.000125756 17 6 0.000187839 -0.000130618 -0.000081647 18 6 0.000288695 -0.000087688 0.000095920 19 1 -0.000044167 0.000017906 0.000005338 20 1 -0.000013296 -0.000010582 -0.000017313 21 1 0.000001669 0.000005196 0.000019767 22 1 0.000026985 -0.000015556 -0.000007207 23 1 0.000039839 -0.000010442 0.000015748 24 1 0.000092499 -0.000032308 0.000042438 25 1 0.000046803 -0.000033581 0.000025277 26 6 0.000701267 -0.000256655 0.000646051 27 6 0.000794260 -0.000405739 0.000611707 28 1 0.000013413 -0.000047617 -0.000003241 29 1 0.000041369 0.000012467 0.000023621 30 1 0.000044866 0.000015251 -0.000022022 31 1 0.000033160 -0.000024802 0.000047475 32 1 0.000048638 -0.000016903 0.000034095 33 1 0.000040220 -0.000023792 0.000042157 34 1 0.000040456 0.000045537 0.000030837 35 1 0.000062677 -0.000012458 0.000064908 36 1 0.000019901 -0.000024532 0.000015601 37 1 0.000024092 -0.000031176 -0.000018215 38 1 0.000051597 -0.000040920 0.000043384 39 8 -0.000805193 0.000184574 -0.000187228 40 1 -0.000020416 0.000039297 0.000062800 41 8 -0.002526809 0.001545019 0.000521093 42 1 -0.000104770 -0.000221323 -0.000396287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773118 RMS 0.000566324 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 12:50:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 300 Point Number: 48 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.038765 -0.377980 -1.066833 2 6 1.993893 -0.529930 0.757466 3 6 3.117418 -0.604624 1.577142 4 6 0.730170 -0.515744 1.355152 5 6 2.982649 -0.645099 2.958770 6 6 0.594612 -0.567873 2.734540 7 6 1.722829 -0.622668 3.541181 8 8 -0.893494 -0.460278 -1.625021 9 14 -2.170133 0.529794 -1.490431 10 1 -0.006810 -0.056634 -1.673460 11 6 2.038898 -2.140663 -1.673958 12 6 3.799311 -0.088911 -1.575466 13 6 -2.631841 0.999664 0.246050 14 6 -3.550387 0.239869 0.975582 15 6 -2.058796 2.114939 0.865116 16 6 -3.893310 0.587009 2.275068 17 6 -2.398850 2.466966 2.164288 18 6 -3.320708 1.704274 2.868646 19 1 -4.012289 -0.624686 0.513481 20 1 -1.336094 2.717654 0.325176 21 1 -4.612547 -0.008754 2.823064 22 1 -1.947255 3.335955 2.626085 23 1 -3.592711 1.980525 3.879784 24 1 3.767388 0.635735 -2.391024 25 1 4.394940 0.359938 -0.781592 26 6 3.170488 -2.182411 -2.701879 27 6 4.344651 -1.431053 -2.075286 28 1 1.622382 -0.647465 4.618744 29 1 4.110313 -0.624872 1.144286 30 1 -0.156873 -0.456586 0.736284 31 1 3.433204 -3.207446 -2.967642 32 1 2.858269 -1.675134 -3.619469 33 1 4.726173 -2.011814 -1.230878 34 1 2.245186 -2.819697 -0.844728 35 1 1.065820 -2.394366 -2.091537 36 1 3.866928 -0.693222 3.581796 37 1 -0.394281 -0.549888 3.175279 38 1 5.167944 -1.292301 -2.777546 39 8 -1.777083 1.878759 -2.335354 40 1 -2.383500 2.622198 -2.311614 41 8 -3.444643 -0.302003 -2.085573 42 1 -3.252438 -0.917109 -2.797001 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11099 NET REACTION COORDINATE UP TO THIS POINT = 5.33565 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. Point Number 49 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 12:50:29 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.041013 -0.377106 -1.066600 2 6 0 1.996272 -0.528948 0.757674 3 6 0 3.119482 -0.604292 1.577747 4 6 0 0.732296 -0.515430 1.354725 5 6 0 2.984079 -0.645952 2.959277 6 6 0 0.596095 -0.568853 2.734004 7 6 0 1.723966 -0.624177 3.541101 8 8 0 -0.898859 -0.462134 -1.629354 9 14 0 -2.173751 0.530047 -1.491717 10 1 0 -0.010389 -0.059065 -1.676185 11 6 0 2.041220 -2.140478 -1.671940 12 6 0 3.802384 -0.089566 -1.574204 13 6 0 -2.633202 0.999764 0.245528 14 6 0 -3.551644 0.240298 0.975579 15 6 0 -2.059271 2.114661 0.864475 16 6 0 -3.893345 0.587179 2.275452 17 6 0 -2.398200 2.466517 2.164007 18 6 0 -3.319749 1.703989 2.868934 19 1 0 -4.014306 -0.623918 0.513624 20 1 0 -1.336649 2.717205 0.324249 21 1 0 -4.612418 -0.008438 2.823836 22 1 0 -1.945972 3.335252 2.625667 23 1 0 -3.590860 1.980068 3.880367 24 1 0 3.771478 0.634740 -2.390025 25 1 0 4.397461 0.359244 -0.780012 26 6 0 3.172838 -2.183259 -2.699737 27 6 0 4.347250 -1.432289 -2.073217 28 1 0 1.623001 -0.649783 4.618590 29 1 0 4.112512 -0.624186 1.145252 30 1 0 -0.154542 -0.455805 0.735447 31 1 0 3.434919 -3.208527 -2.965220 32 1 0 2.860888 -1.676105 -3.617520 33 1 0 4.728289 -2.012874 -1.228528 34 1 0 2.247179 -2.818696 -0.842139 35 1 0 1.068183 -2.394533 -2.089354 36 1 0 3.868068 -0.694433 3.582651 37 1 0 -0.392997 -0.551296 3.174349 38 1 0 5.170627 -1.294071 -2.775450 39 8 0 -1.779254 1.879193 -2.335885 40 1 0 -2.382667 2.624691 -2.308114 41 8 0 -3.450788 -0.298942 -2.085084 42 1 0 -3.261099 -0.912753 -2.799275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831129 0.000000 3 C 2.864835 1.392765 0.000000 4 C 2.755846 1.397958 2.399227 0.000000 5 C 4.143590 2.415886 1.388774 2.768058 0.000000 6 C 4.070522 2.422389 2.775908 1.387017 2.399825 7 C 4.625199 2.798335 2.408862 2.403222 1.388120 8 O 2.994456 3.752886 5.143226 3.401211 6.013862 9 Si 4.332191 4.854928 6.223073 4.200043 6.913575 10 H 2.163560 3.189224 4.547685 3.153770 5.549665 11 C 1.864382 2.915832 3.752730 3.676243 4.956890 12 C 1.855470 2.982072 3.265899 4.264437 4.640220 13 C 5.046358 4.902172 6.118919 3.853921 6.451872 14 C 5.985774 5.605229 6.751285 4.366580 6.887392 15 C 5.172067 4.842263 5.892448 3.866597 6.119196 16 C 6.878645 6.183606 7.147457 4.843557 7.020484 17 C 6.183011 5.501088 6.341796 4.398517 6.268081 18 C 6.968296 6.140318 6.961251 4.861864 6.728197 19 H 6.262979 6.016280 7.212743 4.821769 7.413440 20 H 4.787256 4.672658 5.697430 3.973959 6.076421 21 H 7.716187 6.943684 7.854301 5.566085 7.624404 22 H 6.581071 5.827755 6.502074 4.859647 6.345604 23 H 7.857909 6.874766 7.550474 5.594288 7.139622 24 H 2.402040 3.796516 4.207554 4.958091 5.556546 25 H 2.485396 2.986482 2.849678 4.330772 4.121936 26 C 2.685210 4.009332 4.559918 5.017625 5.867144 27 C 2.728629 3.789072 3.939865 5.065501 5.272813 28 H 5.707054 3.880799 3.389432 3.385886 2.146128 29 H 3.040468 2.153545 1.083309 3.388446 2.136474 30 H 2.841483 2.152172 3.383895 1.083301 3.851300 31 H 3.683025 4.807264 5.245959 5.763581 6.470680 32 H 2.977715 4.604982 5.310975 5.531843 6.658127 33 H 3.150144 3.689302 3.528108 4.988335 4.737980 34 H 2.460538 2.804515 3.394164 3.525070 4.440113 35 H 2.462201 3.528077 4.567321 3.937706 5.675990 36 H 5.005433 3.392860 2.141996 3.850813 1.082766 37 H 4.892892 3.398444 3.858685 2.139767 3.385241 38 H 3.681777 4.810916 4.861411 6.112561 6.171559 39 O 4.614803 5.442780 6.744022 5.065837 7.556748 40 H 5.488268 6.206417 7.469933 5.742800 8.200273 41 O 5.585991 6.148549 7.528481 5.420088 8.183735 42 H 5.603702 6.359179 7.743726 5.775880 8.499080 6 7 8 9 10 6 C 0.000000 7 C 1.388005 0.000000 8 O 4.613586 5.799920 0.000000 9 Si 5.170720 6.469442 1.621331 0.000000 10 H 4.480790 5.526971 0.976748 2.249715 0.000000 11 C 4.895993 5.438347 3.385664 4.993012 2.922567 12 C 5.391722 5.547249 4.716305 6.008736 3.814258 13 C 4.368230 5.699377 2.942835 1.857350 3.419539 14 C 4.577174 5.929695 3.783696 2.840791 4.434181 15 C 4.212761 5.383163 3.769034 2.841786 3.921474 16 C 4.658514 5.884169 5.031452 4.141476 5.577671 17 C 4.301647 5.333014 5.021415 4.143020 5.179506 18 C 4.529663 5.595644 5.548639 4.659048 5.892226 19 H 5.117511 6.487941 3.784777 2.956462 4.598442 20 H 4.510056 5.557008 3.757183 2.963466 3.669929 21 H 5.239346 6.406510 5.816121 4.986086 6.436724 22 H 4.660030 5.475724 5.798431 4.987375 5.811524 23 H 5.034057 5.928286 6.600624 5.741954 6.917594 24 H 6.147143 6.399643 4.857345 6.013623 3.910684 25 H 5.259283 5.175588 5.426514 6.611847 4.517438 26 C 6.226673 6.593787 4.548264 6.116155 3.961413 27 C 6.158414 6.249418 5.353492 6.834644 4.586109 28 H 2.147731 1.082512 6.740311 7.289936 6.530015 29 H 3.859065 3.383082 5.730492 6.913968 5.027741 30 H 2.137865 3.380656 2.479180 3.163758 2.448296 31 H 6.892602 7.206832 5.301777 6.899661 4.842609 32 H 6.833532 7.324274 4.422921 5.893534 3.824635 33 H 5.904396 5.805497 5.850662 7.360290 5.145176 34 H 4.536152 4.929752 4.008821 5.583963 3.661667 35 H 5.178876 5.938538 2.795535 4.406866 2.605462 36 H 3.382570 2.145655 7.067005 7.984493 6.565172 37 H 1.082827 2.149733 4.831088 5.110045 4.890435 38 H 7.197664 7.226828 6.232521 7.675628 5.438433 39 O 6.110564 7.285491 2.599249 1.639647 2.705723 40 H 6.670435 7.850662 3.491546 2.257806 3.637250 41 O 6.298709 7.651001 2.597434 1.634054 3.472908 42 H 6.753769 8.070596 2.674313 2.230181 3.543618 11 12 13 14 15 11 C 0.000000 12 C 2.705086 0.000000 13 C 5.948784 6.776048 0.000000 14 C 6.630052 7.790503 1.397605 0.000000 15 C 6.430680 6.720474 1.398387 2.398490 0.000000 16 C 7.631585 8.631459 2.424619 1.388076 2.772703 17 C 7.459715 7.678218 2.426345 2.774679 1.388329 18 C 8.008711 8.583885 2.801702 2.404362 2.403187 19 H 6.614079 8.108341 2.148410 1.083665 3.383056 20 H 6.244347 6.155628 2.153335 3.386075 1.084936 21 H 8.308339 9.495169 3.403151 2.145498 3.855541 22 H 8.021893 7.900120 3.404681 3.857423 2.145804 23 H 8.917810 9.417844 3.884605 3.386166 3.385185 24 H 3.348324 1.091392 6.935366 8.069138 6.839560 25 H 3.549087 1.089168 7.133878 8.141530 6.890226 26 C 1.529299 2.459004 7.246815 8.037427 7.651842 27 C 2.445471 1.532578 7.747139 8.630483 7.890146 28 H 6.478260 6.588949 6.321388 6.390675 5.940931 29 H 3.811294 2.788806 6.996526 7.714623 6.758034 30 H 3.668107 4.596290 2.915897 3.475993 3.201864 31 H 2.180756 3.434803 8.052373 8.731343 8.555058 32 H 2.161661 2.752937 7.229692 8.117249 7.659384 33 H 2.726396 2.162384 8.089522 8.859580 8.215119 34 H 1.091315 3.225327 6.291405 6.803521 6.767278 35 H 1.088844 3.613047 5.538337 6.138318 6.232086 36 H 5.747969 5.192623 7.501547 7.919764 7.100200 37 H 5.651321 6.353202 4.000287 3.929155 3.901194 38 H 3.424518 2.183097 8.676850 9.617823 8.782934 39 O 5.585213 5.967483 2.857676 4.097943 3.221204 40 H 6.533172 6.794165 3.037144 4.223089 3.229557 41 O 5.807246 7.274156 2.790491 3.109439 4.057302 42 H 5.558128 7.216040 3.650042 3.957711 4.902315 16 17 18 19 20 16 C 0.000000 17 C 2.404119 0.000000 18 C 1.388704 1.388389 0.000000 19 H 2.141361 3.858284 3.383644 0.000000 20 H 3.857576 2.138795 3.381525 4.285885 0.000000 21 H 1.082844 3.385785 2.146027 2.464474 4.940418 22 H 3.386269 1.082747 2.146499 4.941028 2.459631 23 H 2.146483 2.145917 1.082921 4.277266 4.274437 24 H 8.973207 7.884132 8.892999 8.404393 6.147919 25 H 8.838851 7.699926 8.641671 8.567259 6.297571 26 C 9.075174 8.735725 9.395450 8.025726 7.313995 27 C 9.533970 8.868813 9.645930 8.789814 7.434571 28 H 6.119678 5.648572 5.747375 6.973568 6.207859 29 H 8.175482 7.278714 7.976840 8.151326 6.444556 30 H 4.175893 3.951551 4.385774 3.869786 3.410932 31 H 9.776271 9.619790 10.188017 8.618208 8.288713 32 H 9.244958 8.845642 9.575980 8.089607 7.242792 33 H 9.662853 9.075300 9.766021 9.022042 7.846543 34 H 7.682799 7.651793 8.075731 6.772100 6.697051 35 H 7.249751 7.330532 7.786940 5.978483 6.143172 36 H 7.974386 7.160326 7.610948 8.459061 7.024638 37 H 3.789008 3.761493 3.707488 4.494286 4.438091 38 H 10.545440 9.789147 10.627037 9.779064 8.248825 39 O 5.234797 4.580073 5.430833 4.402354 2.823911 40 H 5.238576 4.474945 5.341127 4.601947 2.834087 41 O 4.471615 5.177884 5.345203 2.678889 4.401319 42 H 5.329389 6.066155 6.243346 3.409699 5.161057 21 22 23 24 25 21 H 0.000000 22 H 4.281293 0.000000 23 H 2.472649 2.473146 0.000000 24 H 9.893823 8.070884 9.763797 0.000000 25 H 9.710861 7.790663 9.389328 1.749255 0.000000 26 C 9.790297 9.220418 10.314003 2.897483 3.413116 27 C 10.309419 9.187688 10.492994 2.168983 2.210088 28 H 6.520193 5.708750 5.886038 7.442220 6.153102 29 H 8.906245 7.387423 8.579331 3.768207 2.180590 30 H 4.943093 4.599377 5.256641 5.135318 4.866380 31 H 10.416975 10.150520 11.097078 3.900617 4.293088 32 H 10.006122 9.337933 10.545661 2.770545 3.815121 33 H 10.377293 9.380993 10.547636 3.045393 2.436710 34 H 8.269885 8.214577 8.911391 4.079909 3.837561 35 H 7.880489 8.009182 8.745363 4.071204 4.514616 36 H 8.541957 7.138435 7.929514 6.119550 4.519217 37 H 4.268614 4.221142 4.139153 7.050659 6.278100 38 H 11.345167 10.062240 11.479701 2.413810 2.704257 39 O 6.181641 5.173480 6.475637 5.688781 6.548496 40 H 6.184017 5.003778 6.338183 6.468394 7.310095 41 O 5.052848 6.137020 6.387496 7.288750 7.983197 42 H 5.853480 7.014635 7.286616 7.212445 8.021779 26 27 28 29 30 26 C 0.000000 27 C 1.528308 0.000000 28 H 7.636193 7.267333 0.000000 29 H 4.254132 3.326661 4.273452 0.000000 30 H 5.084884 5.395206 4.275054 4.289993 0.000000 31 H 1.091028 2.187016 8.206362 4.902441 5.844369 32 H 1.094003 2.157218 8.391615 5.035583 5.434177 33 H 2.147769 1.093512 6.759409 2.818238 5.488506 34 H 2.170552 2.801424 5.908751 3.499295 3.720255 35 H 2.201540 3.417376 6.953308 4.781709 3.637750 36 H 6.493716 5.723888 2.472951 2.450633 4.934056 37 H 7.062816 7.126222 2.481891 4.941878 2.452391 38 H 2.188047 1.090956 8.226334 4.115854 6.433235 39 O 6.415538 6.969143 8.144678 7.286846 4.186285 40 H 7.357540 7.861682 8.645623 8.041660 4.870038 41 O 6.913818 7.879976 8.414611 8.230697 4.341111 42 H 6.558936 7.660552 8.885286 8.367360 4.727977 31 32 33 34 35 31 H 0.000000 32 H 1.761625 0.000000 33 H 2.473558 3.050882 0.000000 34 H 2.463771 3.063477 2.637148 0.000000 35 H 2.651635 2.462768 3.779294 1.767906 0.000000 36 H 7.027297 7.336249 5.062184 5.168998 6.549911 37 H 7.707666 7.614621 6.910073 5.314490 5.765339 38 H 2.591107 2.487956 1.762188 3.822136 4.302534 39 O 7.312220 5.984452 7.663063 6.365030 5.141343 40 H 8.264534 6.906972 8.557933 7.294863 6.094984 41 O 7.526838 6.639443 8.400509 6.353023 4.981227 42 H 7.080591 6.223420 8.216315 6.148506 4.630587 36 37 38 39 40 36 H 0.000000 37 H 4.282975 0.000000 38 H 6.517797 8.179592 0.000000 39 O 8.575830 6.179940 7.652691 0.000000 40 H 9.208116 6.641015 8.522168 0.959503 0.000000 41 O 9.265274 6.088958 8.706072 2.757027 3.120618 42 H 9.570876 6.636328 8.440378 3.194614 3.677825 41 42 41 O 0.000000 42 H 0.960633 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3458884 0.1798385 0.1322315 Leave Link 202 at Wed Feb 28 12:50:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1950.2468854511 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029483900 Hartrees. Nuclear repulsion after empirical dispersion term = 1950.2439370611 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3663 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.91D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.62% GePol: Cavity surface area = 413.691 Ang**2 GePol: Cavity volume = 516.367 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158113625 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1950.2281256986 Hartrees. Leave Link 301 at Wed Feb 28 12:50:30 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43368 LenP2D= 93084. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.39D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 12:50:33 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 12:50:34 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000081 -0.000033 0.000078 Rot= 1.000000 0.000002 0.000007 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46089174891 Leave Link 401 at Wed Feb 28 12:50:42 2018, MaxMem= 3087007744 cpu: 94.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 5.72D-15 for 2165 1633. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3457. Iteration 1 A^-1*A deviation from orthogonality is 4.50D-14 for 1905 1894. E= -1479.02429630862 DIIS: error= 8.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02429630862 IErMin= 1 ErrMin= 8.45D-05 ErrMax= 8.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=7.78D-04 OVMax= 7.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.02431220812 Delta-E= -0.000015899503 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02431220812 IErMin= 2 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-01 0.107D+01 Coeff: -0.729D-01 0.107D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=2.95D-04 DE=-1.59D-05 OVMax= 2.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 1.09D+00 E= -1479.02431275712 Delta-E= -0.000000548999 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02431275712 IErMin= 2 ErrMin= 1.59D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 5.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-01 0.543D+00 0.522D+00 Coeff: -0.654D-01 0.543D+00 0.522D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.69D-07 MaxDP=8.31D-05 DE=-5.49D-07 OVMax= 8.28D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.37D-07 CP: 1.00D+00 1.10D+00 6.98D-01 E= -1479.02431304793 Delta-E= -0.000000290809 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02431304793 IErMin= 4 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 4.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02-0.506D-01 0.917D-01 0.961D+00 Coeff: -0.214D-02-0.506D-01 0.917D-01 0.961D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=2.59D-05 DE=-2.91D-07 OVMax= 2.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.11D+00 7.99D-01 1.05D+00 E= -1479.02431306088 Delta-E= -0.000000012951 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02431306088 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.454D-01 0.114D-01 0.376D+00 0.656D+00 Coeff: 0.207D-02-0.454D-01 0.114D-01 0.376D+00 0.656D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=1.02D-05 DE=-1.30D-08 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.17D-08 CP: 1.00D+00 1.11D+00 8.12D-01 1.07D+00 8.99D-01 E= -1479.02431306221 Delta-E= -0.000000001329 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02431306221 IErMin= 6 ErrMin= 6.88D-07 ErrMax= 6.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.135D-01-0.758D-02 0.346D-01 0.305D+00 0.680D+00 Coeff: 0.118D-02-0.135D-01-0.758D-02 0.346D-01 0.305D+00 0.680D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=1.25D-06 DE=-1.33D-09 OVMax= 4.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.11D+00 8.12D-01 1.08D+00 9.48D-01 CP: 8.90D-01 E= -1479.02431306246 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02431306246 IErMin= 7 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03 0.584D-03-0.373D-02-0.296D-01 0.308D-01 0.220D+00 Coeff-Com: 0.782D+00 Coeff: 0.148D-03 0.584D-03-0.373D-02-0.296D-01 0.308D-01 0.220D+00 Coeff: 0.782D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=8.70D-09 MaxDP=5.46D-07 DE=-2.54D-10 OVMax= 1.08D-06 Error on total polarization charges = 0.00909 SCF Done: E(RM062X) = -1479.02431306 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0035 KE= 1.473866339775D+03 PE=-7.380309746593D+03 EE= 2.477190968057D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 13:03:34 2018, MaxMem= 3087007744 cpu: 9186.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 13:03:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57867626D+02 Leave Link 801 at Wed Feb 28 13:03:35 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 13:03:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 13:03:35 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 13:03:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 13:03:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43368 LenP2D= 93084. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 13:03:58 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 13:03:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 13:08:06 2018, MaxMem= 3087007744 cpu: 2978.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.86354664D-01-3.17965464D-02 2.45992264D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001627059 0.000633412 0.000155662 2 6 0.000680841 0.000274453 0.000056554 3 6 0.000592490 0.000101564 0.000171823 4 6 0.000616892 0.000093126 -0.000110129 5 6 0.000415539 -0.000242822 0.000143183 6 6 0.000430638 -0.000279771 -0.000151919 7 6 0.000334501 -0.000437326 -0.000022734 8 8 -0.001409558 -0.000382689 -0.001718144 9 14 -0.002452908 0.000230458 -0.000825974 10 1 -0.000605779 -0.000292643 -0.000041109 11 6 0.000656243 0.000071902 0.000561495 12 6 0.000857157 -0.000219850 0.000347587 13 6 -0.000392543 0.000019792 -0.000140038 14 6 -0.000368747 0.000116003 0.000013596 15 6 -0.000141596 -0.000088825 -0.000183923 16 6 -0.000012024 0.000048789 0.000122304 17 6 0.000188492 -0.000134045 -0.000079716 18 6 0.000277569 -0.000080958 0.000088375 19 1 -0.000047239 0.000018275 0.000003112 20 1 -0.000010378 -0.000010082 -0.000021863 21 1 0.000004533 0.000007889 0.000016020 22 1 0.000031786 -0.000017715 -0.000010659 23 1 0.000044618 -0.000011633 0.000010989 24 1 0.000109822 -0.000005968 0.000012031 25 1 0.000080893 -0.000016451 0.000056169 26 6 0.000676024 -0.000261922 0.000631489 27 6 0.000741702 -0.000347004 0.000605012 28 1 0.000014264 -0.000054170 -0.000000207 29 1 0.000056753 0.000012778 0.000026959 30 1 0.000063722 0.000017142 -0.000009943 31 1 0.000044698 -0.000026452 0.000055630 32 1 0.000061574 -0.000020793 0.000045884 33 1 0.000055309 -0.000029830 0.000057350 34 1 0.000075386 0.000003423 0.000098715 35 1 0.000046012 -0.000027145 0.000040467 36 1 0.000028267 -0.000028691 0.000025639 37 1 0.000032660 -0.000034210 -0.000023196 38 1 0.000070768 -0.000047965 0.000047623 39 8 -0.000697875 -0.000010851 -0.000162181 40 1 -0.000154738 0.000184476 0.000051179 41 8 -0.002369236 0.001031054 -0.000095404 42 1 -0.000253591 0.000245278 0.000152294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452908 RMS 0.000481514 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 13:08:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 300 Point Number: 49 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.041013 -0.377106 -1.066600 2 6 1.996272 -0.528948 0.757674 3 6 3.119482 -0.604292 1.577747 4 6 0.732296 -0.515430 1.354725 5 6 2.984079 -0.645952 2.959277 6 6 0.596095 -0.568853 2.734004 7 6 1.723966 -0.624177 3.541101 8 8 -0.898859 -0.462134 -1.629354 9 14 -2.173751 0.530047 -1.491717 10 1 -0.010389 -0.059065 -1.676185 11 6 2.041220 -2.140478 -1.671940 12 6 3.802384 -0.089566 -1.574204 13 6 -2.633202 0.999764 0.245528 14 6 -3.551644 0.240298 0.975579 15 6 -2.059271 2.114661 0.864475 16 6 -3.893345 0.587179 2.275452 17 6 -2.398200 2.466517 2.164007 18 6 -3.319749 1.703989 2.868934 19 1 -4.014306 -0.623918 0.513624 20 1 -1.336649 2.717205 0.324249 21 1 -4.612418 -0.008438 2.823836 22 1 -1.945972 3.335252 2.625667 23 1 -3.590860 1.980068 3.880367 24 1 3.771478 0.634740 -2.390025 25 1 4.397461 0.359244 -0.780012 26 6 3.172838 -2.183259 -2.699737 27 6 4.347250 -1.432289 -2.073217 28 1 1.623001 -0.649783 4.618590 29 1 4.112512 -0.624186 1.145252 30 1 -0.154542 -0.455805 0.735447 31 1 3.434919 -3.208527 -2.965220 32 1 2.860888 -1.676105 -3.617520 33 1 4.728289 -2.012874 -1.228528 34 1 2.247179 -2.818696 -0.842139 35 1 1.068183 -2.394533 -2.089354 36 1 3.868068 -0.694433 3.582651 37 1 -0.392997 -0.551296 3.174349 38 1 5.170627 -1.294071 -2.775450 39 8 -1.779254 1.879193 -2.335885 40 1 -2.382667 2.624691 -2.308114 41 8 -3.450788 -0.298942 -2.085084 42 1 -3.261099 -0.912753 -2.799275 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11120 NET REACTION COORDINATE UP TO THIS POINT = 5.44685 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. Point Number 50 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 13:08:07 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.043182 -0.376257 -1.066418 2 6 0 1.998664 -0.528003 0.757866 3 6 0 3.121562 -0.603930 1.578345 4 6 0 0.734479 -0.515089 1.354364 5 6 0 2.985539 -0.646796 2.959784 6 6 0 0.597617 -0.569825 2.733504 7 6 0 1.725146 -0.625723 3.541040 8 8 0 -0.903638 -0.463425 -1.633782 9 14 0 -2.177468 0.530373 -1.492939 10 1 0 -0.016024 -0.061979 -1.679559 11 6 0 2.043543 -2.140389 -1.669889 12 6 0 3.805418 -0.090276 -1.572975 13 6 0 -2.634582 0.999785 0.245065 14 6 0 -3.552943 0.240685 0.975644 15 6 0 -2.059755 2.114326 0.863831 16 6 0 -3.893396 0.587348 2.275893 17 6 0 -2.397531 2.466033 2.163719 18 6 0 -3.318773 1.703702 2.869242 19 1 0 -4.016466 -0.623132 0.513815 20 1 0 -1.337189 2.716660 0.323284 21 1 0 -4.612310 -0.008097 2.824656 22 1 0 -1.944556 3.334475 2.625194 23 1 0 -3.588880 1.979592 3.880989 24 1 0 3.775952 0.633870 -2.389041 25 1 0 4.400201 0.358302 -0.778351 26 6 0 3.175234 -2.184202 -2.697512 27 6 0 4.349855 -1.433527 -2.071079 28 1 0 1.623680 -0.652325 4.618460 29 1 0 4.114812 -0.623505 1.146326 30 1 0 -0.152105 -0.454920 0.734719 31 1 0 3.436861 -3.209686 -2.962599 32 1 0 2.863688 -1.677190 -3.615506 33 1 0 4.730445 -2.013903 -1.226023 34 1 0 2.249811 -2.817626 -0.839200 35 1 0 1.070655 -2.395440 -2.087198 36 1 0 3.869230 -0.695728 3.583568 37 1 0 -0.391664 -0.552790 3.173422 38 1 0 5.173515 -1.296077 -2.773156 39 8 0 -1.781644 1.879413 -2.336440 40 1 0 -2.382212 2.627188 -2.305030 41 8 0 -3.457047 -0.295801 -2.084934 42 1 0 -3.270565 -0.908929 -2.800107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831126 0.000000 3 C 2.865225 1.392785 0.000000 4 C 2.755388 1.397906 2.399214 0.000000 5 C 4.143855 2.415881 1.388781 2.768031 0.000000 6 C 4.070201 2.422360 2.775942 1.386995 2.399854 7 C 4.625154 2.798289 2.408863 2.403168 1.388126 8 O 3.002207 3.761317 5.151673 3.408094 6.021642 9 Si 4.337947 4.860696 6.228897 4.204707 6.918751 10 H 2.171414 3.196433 4.555447 3.158045 5.556518 11 C 1.864494 2.914755 3.751514 3.674419 4.955003 12 C 1.855764 2.981406 3.265320 4.263853 4.639808 13 C 5.049253 4.905514 6.122314 3.856936 6.454974 14 C 5.988927 5.608801 6.754676 4.369967 6.890297 15 C 5.173293 4.843955 5.894531 3.868098 6.121422 16 C 6.880591 6.185854 7.149501 4.845804 7.022149 17 C 6.183230 5.501564 6.342533 4.399049 6.269041 18 C 6.968946 6.141136 6.962004 4.862791 6.728848 19 H 6.267170 6.020830 7.216997 4.825938 7.416967 20 H 4.787934 4.673822 5.699295 3.974812 6.078647 21 H 7.718263 6.945999 7.856277 5.568389 7.625845 22 H 6.580242 5.827061 6.501729 4.859154 6.345732 23 H 7.857924 6.874778 7.550284 5.594524 7.139294 24 H 2.402536 3.796278 4.207200 4.958199 5.556509 25 H 2.485578 2.985444 2.848653 4.329988 4.121303 26 C 2.685270 4.008360 4.558848 5.016066 5.865544 27 C 2.729085 3.788271 3.938938 5.064398 5.271611 28 H 5.707016 3.880754 3.389438 3.385829 2.146135 29 H 3.041220 2.153626 1.083314 3.388463 2.136453 30 H 2.840698 2.152134 3.383903 1.083333 3.851304 31 H 3.683228 4.806422 5.244955 5.761935 6.468904 32 H 2.977164 4.603833 5.309847 5.530245 6.656651 33 H 3.150991 3.688678 3.527182 4.987242 4.736524 34 H 2.460611 2.802868 3.391891 3.522731 4.436900 35 H 2.462702 3.527451 4.566392 3.936126 5.674202 36 H 5.005885 3.392895 2.142043 3.850798 1.082778 37 H 4.892431 3.398410 3.858710 2.139764 3.385259 38 H 3.682120 4.810170 4.860570 6.111579 6.170528 39 O 4.618473 5.446201 6.747886 5.068189 7.560275 40 H 5.489895 6.207144 7.470760 5.742720 8.200610 41 O 5.594316 6.156315 7.536091 5.426394 8.190196 42 H 5.614741 6.369384 7.753912 5.784039 8.507873 6 7 8 9 10 6 C 0.000000 7 C 1.388006 0.000000 8 O 4.619337 5.806516 0.000000 9 Si 5.174394 6.473631 1.621763 0.000000 10 H 4.484371 5.532100 0.975250 2.248899 0.000000 11 C 4.893592 5.435933 3.391075 4.998121 2.926038 12 C 5.391263 5.546835 4.724209 6.015525 3.823033 13 C 4.370711 5.702014 2.944013 1.857406 3.418825 14 C 4.579754 5.932128 3.784665 2.840731 4.433002 15 C 4.214495 5.385239 3.770872 2.842029 3.921985 16 C 4.660221 5.885589 5.032726 4.141467 5.576848 17 C 4.302558 5.334083 5.023390 4.143230 5.180077 18 C 4.530504 5.596307 5.550364 4.659174 5.892145 19 H 5.120511 6.490779 3.785152 2.956273 4.596664 20 H 4.511499 5.559081 3.759124 2.963880 3.671197 21 H 5.240916 6.407654 5.817151 4.985984 6.435581 22 H 4.660251 5.476191 5.800554 4.987611 5.812575 23 H 5.034184 5.928078 6.602389 5.742074 6.917586 24 H 6.147452 6.399863 4.865494 6.021372 3.920032 25 H 5.258724 5.175071 5.434860 6.618608 4.526793 26 C 6.224649 6.591748 4.552998 6.121383 3.965373 27 C 6.157052 6.248001 5.360179 6.840840 4.592965 28 H 2.147712 1.082514 6.746372 7.293606 6.534690 29 H 3.859103 3.383070 5.739291 6.920256 5.036342 30 H 2.137856 3.380633 2.484888 3.167864 2.449828 31 H 6.890266 7.204454 5.305435 6.904248 4.845273 32 H 6.831637 7.322432 4.426421 5.898464 3.827472 33 H 5.902837 5.803771 5.857742 7.366400 5.152152 34 H 4.532832 4.926075 4.014706 5.589031 3.665215 35 H 5.176467 5.936103 2.799304 4.411783 2.606162 36 H 3.382589 2.145647 7.074953 7.989793 6.572468 37 H 1.082818 2.149732 4.835215 5.112461 4.892179 38 H 7.196498 7.225628 6.238852 7.681916 5.445206 39 O 6.112609 7.288214 2.598752 1.639537 2.705163 40 H 6.669866 7.850374 3.491224 2.257885 3.636163 41 O 6.303392 7.656080 2.598372 1.634119 3.472700 42 H 6.760080 8.077591 2.676029 2.230502 3.544713 11 12 13 14 15 11 C 0.000000 12 C 2.704914 0.000000 13 C 5.950848 6.779904 0.000000 14 C 6.632421 7.794259 1.397629 0.000000 15 C 6.431127 6.722987 1.398392 2.398467 0.000000 16 C 7.632627 8.633927 2.424661 1.388067 2.772691 17 C 7.459143 7.679465 2.426378 2.774649 1.388344 18 C 8.008444 8.585205 2.801771 2.404364 2.403208 19 H 6.617729 8.112984 2.148416 1.083660 3.383032 20 H 6.244438 6.158011 2.153372 3.386089 1.084943 21 H 8.309512 9.497582 3.403164 2.145460 3.855522 22 H 8.020400 7.900364 3.404692 3.857391 2.145795 23 H 8.916875 9.418371 3.884668 3.386165 3.385205 24 H 3.348870 1.091431 6.940270 8.073933 6.843128 25 H 3.548539 1.089227 7.137720 8.145111 6.892852 26 C 1.529265 2.458910 7.249171 8.039933 7.652817 27 C 2.445339 1.532593 7.750347 8.633639 7.892025 28 H 6.475643 6.588607 6.323673 6.392573 5.943003 29 H 3.810796 2.788307 7.000118 7.718188 6.760236 30 H 3.666580 4.595694 2.918668 3.479600 3.202628 31 H 2.180787 3.434765 8.054265 8.733395 8.555669 32 H 2.161623 2.752650 7.231955 8.119733 7.660310 33 H 2.726253 2.162496 8.092591 8.862563 8.216847 34 H 1.091440 3.224404 6.293294 6.805797 6.767335 35 H 1.088903 3.613466 5.540377 6.140669 6.232658 36 H 5.746215 5.192357 7.504661 7.922549 7.102551 37 H 5.648749 6.352771 4.002055 3.931096 3.902595 38 H 3.424439 2.183135 8.680266 9.621134 8.785142 39 O 5.588842 5.973091 2.857519 4.097906 3.220911 40 H 6.536092 6.797594 3.035641 4.222420 3.226250 41 O 5.816464 7.283389 2.789962 3.108722 4.056644 42 H 5.570783 7.228111 3.649758 3.956974 4.902099 16 17 18 19 20 16 C 0.000000 17 C 2.404091 0.000000 18 C 1.388705 1.388380 0.000000 19 H 2.141338 3.858248 3.383633 0.000000 20 H 3.857570 2.138771 3.381518 4.285912 0.000000 21 H 1.082836 3.385766 2.146039 2.464404 4.940404 22 H 3.386251 1.082745 2.146497 4.940991 2.459549 23 H 2.146486 2.145915 1.082914 4.277249 4.274418 24 H 8.976785 7.886465 8.895460 8.410018 6.151335 25 H 8.841076 7.701134 8.642777 8.571650 6.300245 26 C 9.076441 8.735671 9.395567 8.029328 7.314753 27 C 9.535790 8.869459 9.646597 8.793961 7.436363 28 H 6.120665 5.649783 5.747910 6.975687 6.210100 29 H 8.177621 7.279488 7.977626 8.155842 6.446581 30 H 4.178373 3.951702 4.386756 3.874324 3.410664 31 H 9.777113 9.619411 10.187755 8.621358 8.289159 32 H 9.246345 8.845686 9.576284 8.093136 7.243435 33 H 9.664397 9.075694 9.766355 9.026058 7.848233 34 H 7.683531 7.650645 8.074904 6.775889 6.696735 35 H 7.250889 7.330248 7.786934 5.982068 6.143428 36 H 7.975880 7.161354 7.611498 8.462438 7.027136 37 H 3.790462 3.762486 3.708403 4.496404 4.439213 38 H 10.547467 9.790145 10.627995 9.783291 8.251016 39 O 5.234744 4.579833 5.430724 4.402399 2.823589 40 H 5.237316 4.471680 5.338826 4.602309 2.829861 41 O 4.470701 5.177003 5.344249 2.678356 4.400936 42 H 5.328465 6.065652 6.242570 3.408831 5.161241 21 22 23 24 25 21 H 0.000000 22 H 4.281295 0.000000 23 H 2.472682 2.473162 0.000000 24 H 9.897358 8.072177 9.765500 0.000000 25 H 9.712943 7.790871 9.389539 1.749271 0.000000 26 C 9.791610 9.219503 10.313442 2.897852 3.412924 27 C 10.311182 9.187406 10.492854 2.169008 2.210052 28 H 6.520762 5.709640 5.885714 7.442556 6.152723 29 H 8.908321 7.387056 8.579123 3.767578 2.179397 30 H 4.945799 4.598510 5.257118 5.135462 4.865613 31 H 10.417853 10.149342 11.096141 3.900881 4.292960 32 H 10.007603 9.337148 10.545383 2.770819 3.814911 33 H 10.378745 9.380441 10.547072 3.045386 2.436561 34 H 8.270792 8.212374 8.909758 4.079699 3.835935 35 H 7.881739 8.008125 8.744794 4.072648 4.514649 36 H 8.543144 7.138706 7.929010 6.119525 4.518765 37 H 4.269916 4.221713 4.139541 7.051112 6.277624 38 H 11.347104 10.062362 11.479861 2.413591 2.704484 39 O 6.181609 5.173158 6.475535 5.695701 6.554130 40 H 6.183183 4.999891 6.335792 6.473280 7.312983 41 O 5.051880 6.136110 6.386472 7.298838 7.991956 42 H 5.852328 7.014177 7.285734 7.225136 8.033307 26 27 28 29 30 26 C 0.000000 27 C 1.528289 0.000000 28 H 7.633964 7.265826 0.000000 29 H 4.253666 3.326120 4.273439 0.000000 30 H 5.083483 5.394239 4.275023 4.290037 0.000000 31 H 1.091027 2.187032 8.203668 4.902165 5.842908 32 H 1.093999 2.157155 8.389645 5.034938 5.432624 33 H 2.147781 1.093529 6.757504 2.817846 5.487643 34 H 2.170474 2.800615 5.904796 3.497816 3.718709 35 H 2.201444 3.417410 6.950549 4.781457 3.636478 36 H 6.492237 5.722794 2.472930 2.450647 4.934071 37 H 7.060604 7.124779 2.481864 4.941906 2.452394 38 H 2.188062 1.090972 8.225067 4.115282 6.432337 39 O 6.419811 6.974329 8.147181 7.291258 4.187664 40 H 7.361299 7.865422 8.645062 8.043021 4.869584 41 O 6.923038 7.889381 8.418812 8.239022 4.347230 42 H 6.571542 7.673166 8.891266 8.378520 4.735601 31 32 33 34 35 31 H 0.000000 32 H 1.761635 0.000000 33 H 2.473651 3.050866 0.000000 34 H 2.464066 3.063546 2.636124 0.000000 35 H 2.651086 2.463042 3.779055 1.768092 0.000000 36 H 7.025612 7.334919 5.060775 5.165834 6.548177 37 H 7.705028 7.612564 6.908398 5.311121 5.762626 38 H 2.591091 2.487991 1.762159 3.821432 4.302627 39 O 7.315996 5.988701 7.668001 6.368401 5.145104 40 H 8.268199 6.911186 8.561184 7.297280 6.098896 41 O 7.535715 6.648502 8.409794 6.362364 4.990849 42 H 7.092916 6.235717 8.228904 6.161398 4.643720 36 37 38 39 40 36 H 0.000000 37 H 4.282974 0.000000 38 H 6.516864 8.178354 0.000000 39 O 8.579639 6.181119 7.658243 0.000000 40 H 9.208577 6.639878 8.526439 0.959602 0.000000 41 O 9.271795 6.092038 8.715550 2.757135 3.122111 42 H 9.579844 6.640629 8.452993 3.194797 3.679456 41 42 41 O 0.000000 42 H 0.960299 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3457559 0.1796575 0.1321144 Leave Link 202 at Wed Feb 28 13:08:07 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1949.7471616967 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029469408 Hartrees. Nuclear repulsion after empirical dispersion term = 1949.7442147559 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3666 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 5.78% GePol: Cavity surface area = 413.811 Ang**2 GePol: Cavity volume = 516.516 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158124940 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1949.7284022619 Hartrees. Leave Link 301 at Wed Feb 28 13:08:08 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43365 LenP2D= 93067. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.39D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 13:08:11 2018, MaxMem= 3087007744 cpu: 33.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 13:08:11 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000077 -0.000048 0.000088 Rot= 1.000000 0.000004 0.000006 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46100670897 Leave Link 401 at Wed Feb 28 13:08:19 2018, MaxMem= 3087007744 cpu: 93.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 1984. Iteration 1 A*A^-1 deviation from orthogonality is 6.26D-15 for 1897 399. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-14 for 1918 1897. E= -1479.02444923743 DIIS: error= 7.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02444923743 IErMin= 1 ErrMin= 7.88D-05 ErrMax= 7.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=6.73D-04 OVMax= 8.30D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 E= -1479.02446526982 Delta-E= -0.000016032387 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02446526982 IErMin= 2 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-01 0.108D+01 Coeff: -0.771D-01 0.108D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=1.61D-04 DE=-1.60D-05 OVMax= 2.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.09D+00 E= -1479.02446584807 Delta-E= -0.000000578249 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02446584807 IErMin= 3 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 5.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-01 0.536D+00 0.530D+00 Coeff: -0.659D-01 0.536D+00 0.530D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=8.71D-07 MaxDP=7.97D-05 DE=-5.78D-07 OVMax= 1.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.62D-07 CP: 1.00D+00 1.10D+00 7.78D-01 E= -1479.02446611376 Delta-E= -0.000000265688 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02446611376 IErMin= 4 ErrMin= 2.84D-06 ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 3.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02-0.370D-01 0.129D+00 0.912D+00 Coeff: -0.491D-02-0.370D-01 0.129D+00 0.912D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=2.04D-05 DE=-2.66D-07 OVMax= 3.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.11D+00 8.78D-01 1.01D+00 E= -1479.02446612907 Delta-E= -0.000000015307 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02446612907 IErMin= 5 ErrMin= 6.15D-07 ErrMax= 6.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-10 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.369D-01 0.825D-02 0.245D+00 0.782D+00 Coeff: 0.196D-02-0.369D-01 0.825D-02 0.245D+00 0.782D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=6.84D-06 DE=-1.53D-08 OVMax= 8.67D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 1.11D+00 8.87D-01 1.05D+00 9.16D-01 E= -1479.02446612996 Delta-E= -0.000000000890 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02446612996 IErMin= 6 ErrMin= 4.87D-07 ErrMax= 4.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 7.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.128D-01-0.627D-02 0.345D-01 0.342D+00 0.641D+00 Coeff: 0.118D-02-0.128D-01-0.627D-02 0.345D-01 0.342D+00 0.641D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=3.04D-06 DE=-8.90D-10 OVMax= 2.95D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.11D+00 8.91D-01 1.06D+00 9.69D-01 CP: 9.16D-01 E= -1479.02446613020 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02446613020 IErMin= 7 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03 0.683D-03-0.366D-02-0.237D-01 0.106D-01 0.214D+00 Coeff-Com: 0.802D+00 Coeff: 0.126D-03 0.683D-03-0.366D-02-0.237D-01 0.106D-01 0.214D+00 Coeff: 0.802D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=7.84D-09 MaxDP=5.22D-07 DE=-2.40D-10 OVMax= 1.15D-06 Error on total polarization charges = 0.00909 SCF Done: E(RM062X) = -1479.02446613 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0035 KE= 1.473865510618D+03 PE=-7.379303934485D+03 EE= 2.476685555476D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 13:21:07 2018, MaxMem= 3087007744 cpu: 9152.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 13:21:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58105659D+02 Leave Link 801 at Wed Feb 28 13:21:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 42. Will process 43 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43365 LenP2D= 93067. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 7 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Wed Feb 28 13:21:14 2018, MaxMem= 3087007744 cpu: 72.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 13:21:15 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 42. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007304. G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 366 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Wed Feb 28 14:20:16 2018, MaxMem= 3087007744 cpu: 42376.2 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 1.10D-01 9.31D-02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.61D-02 2.71D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 3.09D-04 2.57D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 3.15D-06 1.57D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 2.44D-08 1.27D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 1.64D-10 1.03D-06. 105 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 8.82D-13 5.97D-08. 23 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 3.62D-15 4.02D-09. 23 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 3.09D-15 5.75D-09. 23 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 7.22D-15 6.93D-09. 19 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 6.75D-15 7.12D-09. 8 vectors produced by pass 11 Test12= 5.98D-14 1.00D-09 XBig12= 1.20D-15 3.05D-09. 7 vectors produced by pass 12 Test12= 5.98D-14 1.00D-09 XBig12= 1.24D-15 2.43D-09. 7 vectors produced by pass 13 Test12= 5.98D-14 1.00D-09 XBig12= 3.22D-15 3.86D-09. 6 vectors produced by pass 14 Test12= 5.98D-14 1.00D-09 XBig12= 1.84D-15 2.65D-09. 5 vectors produced by pass 15 Test12= 5.98D-14 1.00D-09 XBig12= 1.90D-15 3.03D-09. 5 vectors produced by pass 16 Test12= 5.98D-14 1.00D-09 XBig12= 2.89D-15 3.55D-09. 5 vectors produced by pass 17 Test12= 5.98D-14 1.00D-09 XBig12= 3.22D-15 4.29D-09. 5 vectors produced by pass 18 Test12= 5.98D-14 1.00D-09 XBig12= 2.87D-15 3.09D-09. 5 vectors produced by pass 19 Test12= 5.98D-14 1.00D-09 XBig12= 2.46D-15 3.64D-09. 5 vectors produced by pass 20 Test12= 5.98D-14 1.00D-09 XBig12= 2.68D-15 3.42D-09. 5 vectors produced by pass 21 Test12= 5.98D-14 1.00D-09 XBig12= 3.28D-15 3.65D-09. 4 vectors produced by pass 22 Test12= 5.98D-14 1.00D-09 XBig12= 2.52D-15 2.91D-09. 3 vectors produced by pass 23 Test12= 5.98D-14 1.00D-09 XBig12= 1.68D-15 2.23D-09. 3 vectors produced by pass 24 Test12= 5.98D-14 1.00D-09 XBig12= 1.36D-15 2.02D-09. 3 vectors produced by pass 25 Test12= 5.98D-14 1.00D-09 XBig12= 1.58D-15 2.50D-09. 3 vectors produced by pass 26 Test12= 5.98D-14 1.00D-09 XBig12= 1.97D-15 2.48D-09. 1 vectors produced by pass 27 Test12= 5.98D-14 1.00D-09 XBig12= 5.73D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 1011 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Wed Feb 28 19:12:52 2018, MaxMem= 3087007744 cpu: 210405.9 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43365 LenP2D= 93067. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 366 Leave Link 701 at Wed Feb 28 19:15:15 2018, MaxMem= 3087007744 cpu: 1697.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 19:15:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 20:05:28 2018, MaxMem= 3087007744 cpu: 36113.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.82211689D-01-3.03735171D-02 2.49250156D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001530270 0.000604993 0.000131845 2 6 0.000666336 0.000265592 0.000057592 3 6 0.000581898 0.000098389 0.000167537 4 6 0.000602019 0.000100174 -0.000102894 5 6 0.000407289 -0.000239845 0.000140420 6 6 0.000424540 -0.000269611 -0.000134412 7 6 0.000329606 -0.000436720 -0.000014133 8 8 -0.002372165 -0.000741458 -0.001561225 9 14 -0.002357911 0.000158947 -0.000825779 10 1 0.000343109 0.000137498 -0.000101078 11 6 0.000651242 0.000003912 0.000577970 12 6 0.000837033 -0.000167189 0.000333769 13 6 -0.000374918 0.000000441 -0.000135453 14 6 -0.000352347 0.000104361 0.000010172 15 6 -0.000119034 -0.000099018 -0.000182844 16 6 -0.000010289 0.000048239 0.000113259 17 6 0.000197843 -0.000135923 -0.000085151 18 6 0.000275643 -0.000078615 0.000078133 19 1 -0.000045974 0.000018026 0.000005116 20 1 -0.000012730 -0.000012974 -0.000020730 21 1 0.000001591 0.000006956 0.000019661 22 1 0.000030774 -0.000017916 -0.000009403 23 1 0.000042372 -0.000009974 0.000013571 24 1 0.000096018 -0.000026233 0.000029808 25 1 0.000049233 -0.000023855 0.000029598 26 6 0.000689297 -0.000265131 0.000624622 27 6 0.000729885 -0.000346487 0.000610667 28 1 0.000015312 -0.000054666 -0.000001893 29 1 0.000045513 0.000014695 0.000023598 30 1 0.000049116 0.000018631 -0.000020429 31 1 0.000042148 -0.000030716 0.000057169 32 1 0.000058391 -0.000023346 0.000036712 33 1 0.000043520 -0.000020540 0.000053060 34 1 0.000042589 0.000046130 0.000036548 35 1 0.000068598 -0.000012854 0.000062120 36 1 0.000023715 -0.000027902 0.000017086 37 1 0.000026736 -0.000032447 -0.000018501 38 1 0.000059366 -0.000041800 0.000051150 39 8 -0.000754118 0.000129200 -0.000176041 40 1 -0.000102041 0.000092809 0.000035120 41 8 -0.002279129 0.001232734 0.000180135 42 1 -0.000180345 0.000033494 -0.000106476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372165 RMS 0.000499402 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 20:05:29 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 300 Point Number: 50 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.043182 -0.376257 -1.066418 2 6 1.998664 -0.528003 0.757866 3 6 3.121562 -0.603930 1.578345 4 6 0.734479 -0.515089 1.354364 5 6 2.985539 -0.646796 2.959784 6 6 0.597617 -0.569825 2.733504 7 6 1.725146 -0.625723 3.541040 8 8 -0.903638 -0.463425 -1.633782 9 14 -2.177468 0.530373 -1.492939 10 1 -0.016024 -0.061979 -1.679559 11 6 2.043543 -2.140389 -1.669889 12 6 3.805418 -0.090276 -1.572975 13 6 -2.634582 0.999785 0.245065 14 6 -3.552943 0.240685 0.975644 15 6 -2.059755 2.114326 0.863831 16 6 -3.893396 0.587348 2.275893 17 6 -2.397531 2.466033 2.163719 18 6 -3.318773 1.703702 2.869242 19 1 -4.016466 -0.623132 0.513815 20 1 -1.337189 2.716660 0.323284 21 1 -4.612310 -0.008097 2.824656 22 1 -1.944556 3.334475 2.625194 23 1 -3.588880 1.979592 3.880989 24 1 3.775952 0.633870 -2.389041 25 1 4.400201 0.358302 -0.778351 26 6 3.175234 -2.184202 -2.697512 27 6 4.349855 -1.433527 -2.071079 28 1 1.623680 -0.652325 4.618460 29 1 4.114812 -0.623505 1.146326 30 1 -0.152105 -0.454920 0.734719 31 1 3.436861 -3.209686 -2.962599 32 1 2.863688 -1.677190 -3.615506 33 1 4.730445 -2.013903 -1.226023 34 1 2.249811 -2.817626 -0.839200 35 1 1.070655 -2.395440 -2.087198 36 1 3.869230 -0.695728 3.583568 37 1 -0.391664 -0.552790 3.173422 38 1 5.173515 -1.296077 -2.773156 39 8 -1.781644 1.879413 -2.336440 40 1 -2.382212 2.627188 -2.305030 41 8 -3.457047 -0.295801 -2.084934 42 1 -3.270565 -0.908929 -2.800107 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11134 NET REACTION COORDINATE UP TO THIS POINT = 5.55820 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. Point Number 51 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 20:05:29 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.045307 -0.375441 -1.066236 2 6 0 2.001056 -0.527017 0.758071 3 6 0 3.123657 -0.603566 1.578938 4 6 0 0.736652 -0.514711 1.354001 5 6 0 2.987025 -0.647678 2.960281 6 6 0 0.599161 -0.570801 2.733024 7 6 0 1.726356 -0.627321 3.540986 8 8 0 -0.908787 -0.464931 -1.638075 9 14 0 -2.181125 0.530684 -1.494219 10 1 0 -0.020194 -0.064594 -1.682570 11 6 0 2.045909 -2.140303 -1.667860 12 6 0 3.808367 -0.090897 -1.571795 13 6 0 -2.635936 0.999775 0.244571 14 6 0 -3.554213 0.241053 0.975689 15 6 0 -2.060175 2.113940 0.863164 16 6 0 -3.893433 0.587521 2.276307 17 6 0 -2.396794 2.465518 2.163404 18 6 0 -3.317766 1.703416 2.869516 19 1 0 -4.018573 -0.622389 0.514015 20 1 0 -1.337733 2.716081 0.322241 21 1 0 -4.612206 -0.007728 2.825474 22 1 0 -1.943113 3.333679 2.624712 23 1 0 -3.586937 1.979160 3.881554 24 1 0 3.780184 0.632940 -2.388153 25 1 0 4.402633 0.357599 -0.776766 26 6 0 3.177739 -2.185191 -2.695241 27 6 0 4.352480 -1.434734 -2.068845 28 1 0 1.624399 -0.654866 4.618336 29 1 0 4.117076 -0.622801 1.147330 30 1 0 -0.149712 -0.454026 0.733974 31 1 0 3.438877 -3.210927 -2.959865 32 1 0 2.866571 -1.678420 -3.613523 33 1 0 4.732552 -2.014818 -1.223380 34 1 0 2.252129 -2.816520 -0.836401 35 1 0 1.073154 -2.396104 -2.085000 36 1 0 3.870431 -0.697029 3.584421 37 1 0 -0.390313 -0.554244 3.172540 38 1 0 5.176373 -1.297954 -2.770773 39 8 0 -1.783982 1.879935 -2.336902 40 1 0 -2.383833 2.628360 -2.303934 41 8 0 -3.463254 -0.292593 -2.084698 42 1 0 -3.279523 -0.904693 -2.801608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831128 0.000000 3 C 2.865628 1.392808 0.000000 4 C 2.754909 1.397857 2.399226 0.000000 5 C 4.144127 2.415869 1.388785 2.768031 0.000000 6 C 4.069875 2.422327 2.775981 1.386994 2.399885 7 C 4.625113 2.798239 2.408869 2.403144 1.388135 8 O 3.010262 3.769955 5.160329 3.415036 6.029563 9 Si 4.343611 4.866434 6.234704 4.209350 6.923935 10 H 2.177794 3.202501 4.561987 3.161674 5.562321 11 C 1.864588 2.913734 3.750306 3.672649 4.953112 12 C 1.856054 2.980746 3.264778 4.263254 4.639431 13 C 5.052075 4.908815 6.125695 3.859902 6.458085 14 C 5.992007 5.612336 6.758050 4.373308 6.893203 15 C 5.174416 4.845544 5.896548 3.869492 6.123615 16 C 6.882479 6.188072 7.151543 4.848015 7.023833 17 C 6.183355 5.501937 6.343205 4.399474 6.269968 18 C 6.969530 6.141898 6.962736 4.863659 6.729507 19 H 6.271269 6.025330 7.221209 4.830045 7.420462 20 H 4.788563 4.674949 5.701170 3.975628 6.080926 21 H 7.720304 6.948313 7.858273 5.570686 7.627320 22 H 6.579374 5.826302 6.501362 4.858596 6.345870 23 H 7.857922 6.874790 7.550138 5.594759 7.139047 24 H 2.402935 3.795987 4.206873 4.958216 5.556512 25 H 2.485584 2.984265 2.847623 4.329031 4.120686 26 C 2.685378 4.007429 4.557748 5.014556 5.863894 27 C 2.729537 3.787426 3.937914 5.063253 5.270297 28 H 5.706978 3.880704 3.389447 3.385797 2.146147 29 H 3.041922 2.153657 1.083299 3.388461 2.136452 30 H 2.839902 2.152142 3.383973 1.083401 3.851371 31 H 3.683456 4.805595 5.243894 5.760299 6.467035 32 H 2.976726 4.602790 5.308771 5.528749 6.655211 33 H 3.151751 3.687922 3.526069 4.986024 4.734866 34 H 2.460582 2.801286 3.389777 3.520349 4.433818 35 H 2.462933 3.526690 4.565326 3.934413 5.672280 36 H 5.006308 3.392893 2.142049 3.850791 1.082771 37 H 4.891977 3.398390 3.858755 2.139789 3.385291 38 H 3.682397 4.809336 4.859609 6.110511 6.169366 39 O 4.622203 5.449659 6.751777 5.070571 7.563827 40 H 5.492904 6.209632 7.473586 5.744284 8.203078 41 O 5.602533 6.164007 7.543629 5.432605 8.196585 42 H 5.625428 6.379536 7.764057 5.792308 8.516751 6 7 8 9 10 6 C 0.000000 7 C 1.388008 0.000000 8 O 4.625108 5.813177 0.000000 9 Si 5.178112 6.477861 1.621970 0.000000 10 H 4.487462 5.536482 0.975626 2.249323 0.000000 11 C 4.891236 5.433536 3.396762 5.003213 2.928749 12 C 5.390805 5.546445 4.732424 6.022159 3.830253 13 C 4.373209 5.704681 2.944955 1.857495 3.418896 14 C 4.582341 5.934580 3.785295 2.840722 4.432725 15 C 4.216192 5.387306 3.772594 2.842285 3.922791 16 C 4.661941 5.887043 5.033702 4.141509 5.576731 17 C 4.303422 5.335143 5.025230 4.143464 5.180849 18 C 4.531337 5.596997 5.551873 4.659339 5.892480 19 H 5.123488 6.493596 3.785109 2.956145 4.595993 20 H 4.512984 5.561232 3.761073 2.964253 3.672509 21 H 5.242513 6.408839 5.817870 4.985959 6.435236 22 H 4.660457 5.476686 5.802639 4.987888 5.813652 23 H 5.034365 5.927968 6.603966 5.742240 6.917951 24 H 6.147711 6.400091 4.873847 6.028829 3.927757 25 H 5.258037 5.174506 5.443307 6.624996 4.534327 26 C 6.222650 6.589689 4.558135 6.126651 3.968528 27 C 6.155626 6.246491 5.367216 6.846974 4.598562 28 H 2.147692 1.082514 6.752465 7.297319 6.538694 29 H 3.859126 3.383069 5.748279 6.926446 5.043504 30 H 2.137907 3.380678 2.490569 3.171929 2.451146 31 H 6.887905 7.202001 5.309407 6.908849 4.847275 32 H 6.829833 7.320649 4.430381 5.903459 3.829678 33 H 5.901122 5.801857 5.865051 7.372372 5.157793 34 H 4.529498 4.922453 4.020454 5.593769 3.667773 35 H 5.173950 5.933548 2.803081 4.416497 2.606396 36 H 3.382606 2.145648 7.083027 7.995074 6.578612 37 H 1.082824 2.149740 4.839299 5.114950 4.893755 38 H 7.195234 7.224311 6.245486 7.688061 5.450658 39 O 6.114705 7.290979 2.598599 1.639608 2.705603 40 H 6.671118 7.852146 3.491070 2.257647 3.636603 41 O 6.308016 7.661098 2.598937 1.634107 3.473954 42 H 6.766670 8.084817 2.677236 2.230707 3.547004 11 12 13 14 15 11 C 0.000000 12 C 2.704727 0.000000 13 C 5.952911 6.783641 0.000000 14 C 6.634800 7.797913 1.397651 0.000000 15 C 6.431531 6.725333 1.398400 2.398441 0.000000 16 C 7.633692 8.636310 2.424707 1.388062 2.772682 17 C 7.458537 7.680559 2.426420 2.774623 1.388360 18 C 8.008182 8.586418 2.801846 2.404370 2.403231 19 H 6.621373 8.117516 2.148418 1.083653 3.383005 20 H 6.244518 6.160263 2.153385 3.386081 1.084939 21 H 8.310741 9.499944 3.403200 2.145447 3.855516 22 H 8.018912 7.900501 3.404730 3.857365 2.145814 23 H 8.915992 9.418846 3.884745 3.386169 3.385240 24 H 3.349240 1.091409 6.944954 8.078514 6.846474 25 H 3.547916 1.089207 7.141216 8.148379 6.895070 26 C 1.529237 2.458839 7.251573 8.042485 7.653791 27 C 2.445176 1.532649 7.753494 8.636738 7.893789 28 H 6.473056 6.588285 6.325986 6.394495 5.945055 29 H 3.810229 2.787807 7.003634 7.721683 6.762317 30 H 3.665118 4.595087 2.921362 3.483129 3.203280 31 H 2.180796 3.434799 8.056163 8.735448 8.556245 32 H 2.161579 2.752428 7.234306 8.122297 7.661301 33 H 2.726052 2.162633 8.095508 8.865401 8.218360 34 H 1.091385 3.223616 6.294901 6.807792 6.767121 35 H 1.088895 3.613689 5.542223 6.142877 6.232970 36 H 5.744422 5.192092 7.507766 7.925329 7.104849 37 H 5.646259 6.352348 4.003848 3.933054 3.903955 38 H 3.424291 2.183111 8.683548 9.624326 8.787157 39 O 5.592673 5.978622 2.857360 4.097916 3.220475 40 H 6.539675 6.802479 3.034917 4.221960 3.224886 41 O 5.825690 7.292477 2.789294 3.107896 4.055850 42 H 5.583220 7.239674 3.649713 3.956787 4.901990 16 17 18 19 20 16 C 0.000000 17 C 2.404069 0.000000 18 C 1.388709 1.388375 0.000000 19 H 2.141311 3.858214 3.383620 0.000000 20 H 3.857556 2.138754 3.381513 4.285914 0.000000 21 H 1.082839 3.385755 2.146049 2.464356 4.940392 22 H 3.386225 1.082745 2.146476 4.940956 2.459529 23 H 2.146489 2.145932 1.082916 4.277228 4.274421 24 H 8.980180 7.888603 8.897747 8.415405 6.154575 25 H 8.843010 7.701956 8.643562 8.575733 6.302544 26 C 9.077758 8.735613 9.395711 8.032968 7.315542 27 C 9.537554 8.869982 9.647179 8.798045 7.438083 28 H 6.121690 5.650971 5.748466 6.977796 6.212402 29 H 8.179714 7.280152 7.978351 8.160262 6.448554 30 H 4.180796 3.951756 4.387671 3.878764 3.410351 31 H 9.777958 9.618989 10.187476 8.624496 8.289611 32 H 9.247823 8.845796 9.576671 8.096726 7.244174 33 H 9.665795 9.075862 9.766508 9.029927 7.849758 34 H 7.684034 7.649264 8.073870 6.779347 6.696211 35 H 7.251897 7.329723 7.786750 5.985535 6.143421 36 H 7.977394 7.162339 7.612057 8.465776 7.029660 37 H 3.791927 3.763414 3.709290 4.498519 4.440364 38 H 10.549379 9.790948 10.628804 9.787402 8.253047 39 O 5.234674 4.579432 5.430510 4.402584 2.822999 40 H 5.236651 4.470323 5.337821 4.602236 2.828218 41 O 4.469678 5.175991 5.343169 2.677770 4.400377 42 H 5.328115 6.065383 6.242223 3.408702 5.161297 21 22 23 24 25 21 H 0.000000 22 H 4.281281 0.000000 23 H 2.472692 2.473162 0.000000 24 H 9.900735 8.073347 9.767088 0.000000 25 H 9.714778 7.790738 9.389496 1.749234 0.000000 26 C 9.793001 9.218620 10.312948 2.898121 3.412725 27 C 10.312919 9.187041 10.492676 2.169044 2.210077 28 H 6.521378 5.710531 5.885487 7.442899 6.152300 29 H 8.910378 7.386629 8.578927 3.766964 2.178273 30 H 4.948475 4.597595 5.257581 5.135490 4.864660 31 H 10.418760 10.148162 11.095227 3.901110 4.292915 32 H 10.009195 9.336475 10.545228 2.771030 3.814715 33 H 10.380083 9.379698 10.546378 3.045377 2.436529 34 H 8.271501 8.210013 8.907993 4.079419 3.834482 35 H 7.882919 8.006852 8.744092 4.073698 4.514397 36 H 8.544371 7.138974 7.928595 6.119527 4.518345 37 H 4.271242 4.222233 4.139956 7.051507 6.277006 38 H 11.348961 10.062323 11.479918 2.413315 2.704734 39 O 6.181606 5.172650 6.475314 5.702417 6.559400 40 H 6.182671 4.998325 6.334759 6.479498 7.317425 41 O 5.050844 6.135081 6.385321 7.308631 8.000351 42 H 5.851892 7.013896 7.285312 7.237038 8.044183 26 27 28 29 30 26 C 0.000000 27 C 1.528259 0.000000 28 H 7.631721 7.264228 0.000000 29 H 4.253090 3.325422 4.273447 0.000000 30 H 5.082163 5.393266 4.275052 4.290085 0.000000 31 H 1.091033 2.187110 8.200909 4.901776 5.841483 32 H 1.094022 2.157160 8.387738 5.034264 5.431191 33 H 2.147754 1.093510 6.755422 2.817231 5.486694 34 H 2.170396 2.799951 5.900928 3.496515 3.717029 35 H 2.201398 3.417378 6.947697 4.781007 3.635064 36 H 6.490656 5.721538 2.472938 2.450665 4.934132 37 H 7.058459 7.123304 2.481837 4.941936 2.452455 38 H 2.188020 1.090968 8.223686 4.114544 6.431380 39 O 6.424354 6.979616 8.149700 7.295618 4.189091 40 H 7.365764 7.870318 8.646578 8.046309 4.870449 41 O 6.932350 7.898762 8.422952 8.247209 4.353221 42 H 6.583861 7.685399 8.897552 8.389473 4.743328 31 32 33 34 35 31 H 0.000000 32 H 1.761641 0.000000 33 H 2.473793 3.050874 0.000000 34 H 2.464351 3.063530 2.635332 0.000000 35 H 2.650654 2.463289 3.778751 1.767974 0.000000 36 H 7.023789 7.333571 5.059128 5.162830 6.546293 37 H 7.702406 7.610632 6.906601 5.307730 5.759854 38 H 2.591161 2.488005 1.762185 3.820869 4.302629 39 O 7.320055 5.993270 7.672955 6.371686 5.148902 40 H 8.272331 6.915932 8.565607 7.300172 6.102780 41 O 7.544667 6.657665 8.418977 6.371347 5.000376 42 H 7.104974 6.247586 8.241149 6.173841 4.656569 36 37 38 39 40 36 H 0.000000 37 H 4.282987 0.000000 38 H 6.515757 8.177045 0.000000 39 O 8.583426 6.182353 7.663795 0.000000 40 H 9.211230 6.640396 8.531740 0.959713 0.000000 41 O 9.278224 6.095079 8.724941 2.757433 3.121727 42 H 9.588866 6.645359 8.465092 3.194800 3.678641 41 42 41 O 0.000000 42 H 0.960408 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3456237 0.1794771 0.1319983 Leave Link 202 at Wed Feb 28 20:05:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1949.2433459976 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029454634 Hartrees. Nuclear repulsion after empirical dispersion term = 1949.2404005341 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3672 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 413.926 Ang**2 GePol: Cavity volume = 516.660 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158135971 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1949.2245869370 Hartrees. Leave Link 301 at Wed Feb 28 20:05:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43358 LenP2D= 93054. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.39D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 20:05:33 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 20:05:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000073 -0.000048 0.000074 Rot= 1.000000 0.000006 0.000006 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46109905939 Leave Link 401 at Wed Feb 28 20:05:42 2018, MaxMem= 3087007744 cpu: 97.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3502. Iteration 1 A*A^-1 deviation from orthogonality is 7.31D-15 for 1794 169. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3011. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-14 for 1955 1899. E= -1479.02460130473 DIIS: error= 8.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02460130473 IErMin= 1 ErrMin= 8.26D-05 ErrMax= 8.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=6.96D-04 OVMax= 5.70D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 E= -1479.02461332202 Delta-E= -0.000012017283 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02461332202 IErMin= 2 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.19D-04 DE=-1.20D-05 OVMax= 1.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.10D+00 E= -1479.02461382279 Delta-E= -0.000000500773 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02461382279 IErMin= 3 ErrMin= 9.62D-06 ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.396D+00 0.654D+00 Coeff: -0.500D-01 0.396D+00 0.654D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=6.08D-05 DE=-5.01D-07 OVMax= 4.11D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.71D-07 CP: 1.00D+00 1.10D+00 8.48D-01 E= -1479.02461387410 Delta-E= -0.000000051313 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02461387410 IErMin= 4 ErrMin= 4.13D-06 ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 7.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.847D-01 0.280D+00 0.803D+00 Coeff: 0.210D-02-0.847D-01 0.280D+00 0.803D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=3.55D-05 DE=-5.13D-08 OVMax= 1.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.11D+00 9.90D-01 8.59D-01 E= -1479.02461388674 Delta-E= -0.000000012634 Rises=F Damp=F DIIS: error= 9.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02461388674 IErMin= 5 ErrMin= 9.13D-07 ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.447D-01 0.798D-01 0.294D+00 0.669D+00 Coeff: 0.241D-02-0.447D-01 0.798D-01 0.294D+00 0.669D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=3.65D-06 DE=-1.26D-08 OVMax= 7.73D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.12D-08 CP: 1.00D+00 1.11D+00 9.98D-01 8.69D-01 9.16D-01 E= -1479.02461388715 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 5.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02461388715 IErMin= 6 ErrMin= 5.29D-07 ErrMax= 5.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 5.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-03-0.769D-02-0.604D-02 0.118D-01 0.312D+00 0.689D+00 Coeff: 0.770D-03-0.769D-02-0.604D-02 0.118D-01 0.312D+00 0.689D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=1.01D-06 DE=-4.15D-10 OVMax= 3.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.11D+00 1.00D+00 8.79D-01 9.69D-01 CP: 9.12D-01 E= -1479.02461388736 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02461388736 IErMin= 7 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-12 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04 0.258D-02-0.128D-01-0.327D-01 0.400D-01 0.272D+00 Coeff-Com: 0.731D+00 Coeff: 0.141D-04 0.258D-02-0.128D-01-0.327D-01 0.400D-01 0.272D+00 Coeff: 0.731D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=6.81D-09 MaxDP=4.31D-07 DE=-2.05D-10 OVMax= 8.44D-07 Error on total polarization charges = 0.00908 SCF Done: E(RM062X) = -1479.02461389 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0035 KE= 1.473861475991D+03 PE=-7.378289866769D+03 EE= 2.476179189954D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 20:18:29 2018, MaxMem= 3087007744 cpu: 9138.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 20:18:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58349671D+02 Leave Link 801 at Wed Feb 28 20:18:29 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 20:18:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 20:18:30 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 20:18:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 20:18:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43358 LenP2D= 93054. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 20:18:52 2018, MaxMem= 3087007744 cpu: 262.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 20:18:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 20:23:01 2018, MaxMem= 3087007744 cpu: 2973.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.82147126D-01-3.07668201D-02 2.50671269D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001430969 0.000542903 0.000118016 2 6 0.000629339 0.000261203 0.000054342 3 6 0.000551144 0.000098434 0.000153133 4 6 0.000574506 0.000103909 -0.000089796 5 6 0.000394949 -0.000235913 0.000129456 6 6 0.000410713 -0.000257071 -0.000124263 7 6 0.000322976 -0.000427237 -0.000014490 8 8 -0.001787163 -0.000515843 -0.001497305 9 14 -0.002250238 0.000211258 -0.000785160 10 1 -0.000102164 -0.000062205 -0.000066609 11 6 0.000623416 0.000017676 0.000532155 12 6 0.000765346 -0.000158671 0.000304408 13 6 -0.000355835 -0.000008289 -0.000127742 14 6 -0.000334126 0.000093870 0.000013118 15 6 -0.000106751 -0.000108851 -0.000179371 16 6 -0.000007796 0.000046087 0.000108571 17 6 0.000200984 -0.000141785 -0.000087359 18 6 0.000269775 -0.000076360 0.000068849 19 1 -0.000047438 0.000016778 0.000004640 20 1 -0.000012082 -0.000013605 -0.000023914 21 1 0.000002225 0.000008678 0.000017885 22 1 0.000033249 -0.000018438 -0.000011606 23 1 0.000044174 -0.000009684 0.000012258 24 1 0.000092585 -0.000021481 0.000018361 25 1 0.000053155 -0.000013536 0.000033627 26 6 0.000671440 -0.000268949 0.000610093 27 6 0.000693436 -0.000310697 0.000601581 28 1 0.000016655 -0.000058961 -0.000003078 29 1 0.000050408 0.000016323 0.000022408 30 1 0.000053897 0.000021131 -0.000015622 31 1 0.000047265 -0.000028169 0.000063683 32 1 0.000066407 -0.000029196 0.000044038 33 1 0.000046456 -0.000018264 0.000060886 34 1 0.000051941 0.000023831 0.000062700 35 1 0.000056033 -0.000015761 0.000046626 36 1 0.000026891 -0.000030120 0.000018395 37 1 0.000030719 -0.000032794 -0.000019554 38 1 0.000064931 -0.000042044 0.000055375 39 8 -0.000857062 0.000179383 -0.000164921 40 1 -0.000030082 0.000026806 0.000020245 41 8 -0.002179716 0.001135592 0.000065288 42 1 -0.000205534 0.000100063 -0.000029348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250238 RMS 0.000457633 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 20:23:01 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 300 Point Number: 51 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.045307 -0.375441 -1.066236 2 6 2.001056 -0.527017 0.758071 3 6 3.123657 -0.603566 1.578938 4 6 0.736652 -0.514711 1.354001 5 6 2.987025 -0.647678 2.960281 6 6 0.599161 -0.570801 2.733024 7 6 1.726356 -0.627321 3.540986 8 8 -0.908787 -0.464931 -1.638075 9 14 -2.181125 0.530684 -1.494219 10 1 -0.020194 -0.064594 -1.682570 11 6 2.045909 -2.140303 -1.667860 12 6 3.808367 -0.090897 -1.571795 13 6 -2.635936 0.999775 0.244571 14 6 -3.554213 0.241053 0.975689 15 6 -2.060175 2.113940 0.863164 16 6 -3.893433 0.587521 2.276307 17 6 -2.396794 2.465518 2.163404 18 6 -3.317766 1.703416 2.869516 19 1 -4.018573 -0.622389 0.514015 20 1 -1.337733 2.716081 0.322241 21 1 -4.612206 -0.007728 2.825474 22 1 -1.943113 3.333679 2.624712 23 1 -3.586937 1.979160 3.881554 24 1 3.780184 0.632940 -2.388153 25 1 4.402633 0.357599 -0.776766 26 6 3.177739 -2.185191 -2.695241 27 6 4.352480 -1.434734 -2.068845 28 1 1.624399 -0.654866 4.618336 29 1 4.117076 -0.622801 1.147330 30 1 -0.149712 -0.454026 0.733974 31 1 3.438877 -3.210927 -2.959865 32 1 2.866571 -1.678420 -3.613523 33 1 4.732552 -2.014818 -1.223380 34 1 2.252129 -2.816520 -0.836401 35 1 1.073154 -2.396104 -2.085000 36 1 3.870431 -0.697029 3.584421 37 1 -0.390313 -0.554244 3.172540 38 1 5.176373 -1.297954 -2.770773 39 8 -1.783982 1.879935 -2.336902 40 1 -2.383833 2.628360 -2.303934 41 8 -3.463254 -0.292593 -2.084698 42 1 -3.279523 -0.904693 -2.801608 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11141 NET REACTION COORDINATE UP TO THIS POINT = 5.66960 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. Point Number 52 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 20:23:01 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.047376 -0.374662 -1.066071 2 6 0 2.003433 -0.526021 0.758271 3 6 0 3.125747 -0.603185 1.579508 4 6 0 0.738828 -0.514299 1.353671 5 6 0 2.988532 -0.648583 2.960760 6 6 0 0.600726 -0.571773 2.732568 7 6 0 1.727597 -0.628965 3.540935 8 8 0 -0.913832 -0.466358 -1.642292 9 14 0 -2.184783 0.531043 -1.495494 10 1 0 -0.024799 -0.067381 -1.685547 11 6 0 2.048274 -2.140256 -1.665851 12 6 0 3.811218 -0.091472 -1.570668 13 6 0 -2.637276 0.999720 0.244083 14 6 0 -3.555478 0.241394 0.975741 15 6 0 -2.060561 2.113505 0.862474 16 6 0 -3.893460 0.587696 2.276719 17 6 0 -2.396004 2.464966 2.163062 18 6 0 -3.316726 1.703126 2.869770 19 1 0 -4.020727 -0.621647 0.514224 20 1 0 -1.338260 2.715439 0.321139 21 1 0 -4.612114 -0.007323 2.826291 22 1 0 -1.941571 3.332834 2.624180 23 1 0 -3.584919 1.978731 3.882106 24 1 0 3.784283 0.631964 -2.387415 25 1 0 4.404976 0.357092 -0.775295 26 6 0 3.180331 -2.186243 -2.692891 27 6 0 4.355112 -1.435888 -2.066512 28 1 0 1.625172 -0.657588 4.618211 29 1 0 4.119349 -0.622047 1.148316 30 1 0 -0.147308 -0.453037 0.733279 31 1 0 3.441096 -3.212239 -2.956887 32 1 0 2.869642 -1.679825 -3.611535 33 1 0 4.734629 -2.015577 -1.220532 34 1 0 2.254438 -2.815473 -0.833560 35 1 0 1.075695 -2.396844 -2.082951 36 1 0 3.871668 -0.698419 3.585244 37 1 0 -0.388929 -0.555726 3.171689 38 1 0 5.179339 -1.299840 -2.768193 39 8 0 -1.786478 1.880439 -2.337396 40 1 0 -2.385236 2.629687 -2.303073 41 8 0 -3.469452 -0.289326 -2.084524 42 1 0 -3.288829 -0.900265 -2.803221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831137 0.000000 3 C 2.866042 1.392830 0.000000 4 C 2.754441 1.397806 2.399226 0.000000 5 C 4.144415 2.415864 1.388793 2.768020 0.000000 6 C 4.069558 2.422298 2.776016 1.386987 2.399914 7 C 4.625087 2.798196 2.408876 2.403110 1.388144 8 O 3.018144 3.778452 5.168841 3.421897 6.037362 9 Si 4.349239 4.872165 6.240500 4.214022 6.929134 10 H 2.184510 3.208788 4.568765 3.165392 5.568315 11 C 1.864687 2.912754 3.749119 3.670953 4.951232 12 C 1.856328 2.980080 3.264251 4.262642 4.639076 13 C 5.054839 4.912072 6.129037 3.862838 6.461188 14 C 5.995039 5.615845 6.761407 4.376639 6.896117 15 C 5.175462 4.847061 5.898503 3.870815 6.125788 16 C 6.884323 6.190266 7.153571 4.850207 7.025533 17 C 6.183398 5.502226 6.343802 4.399808 6.270864 18 C 6.970053 6.142607 6.963427 4.864468 6.730163 19 H 6.275365 6.029859 7.225459 4.834207 7.424013 20 H 4.789114 4.676009 5.702992 3.976383 6.083204 21 H 7.722320 6.950627 7.860281 5.572990 7.628834 22 H 6.578387 5.825413 6.500869 4.857897 6.345934 23 H 7.857840 6.874722 7.549919 5.594906 7.138761 24 H 2.403350 3.795747 4.206631 4.958269 5.556618 25 H 2.485617 2.983140 2.846693 4.328101 4.120171 26 C 2.685509 4.006488 4.556583 5.013083 5.862163 27 C 2.729968 3.786509 3.936775 5.062063 5.268857 28 H 5.706957 3.880661 3.389454 3.385759 2.146153 29 H 3.042660 2.153708 1.083294 3.388466 2.136447 30 H 2.839092 2.152124 3.384013 1.083456 3.851415 31 H 3.683677 4.804689 5.242660 5.758648 6.464958 32 H 2.976401 4.601825 5.307700 5.527395 6.653770 33 H 3.152425 3.686986 3.524709 4.984654 4.732941 34 H 2.460587 2.799736 3.387668 3.518018 4.430708 35 H 2.463215 3.526077 4.564377 3.932915 5.670484 36 H 5.006754 3.392904 2.142065 3.850780 1.082772 37 H 4.891521 3.398362 3.858788 2.139800 3.385315 38 H 3.682711 4.808443 4.858505 6.109416 6.168036 39 O 4.626034 5.453222 6.755774 5.073058 7.567505 40 H 5.495847 6.212144 7.476418 5.745972 8.205630 41 O 5.610697 6.171708 7.551178 5.438880 8.203018 42 H 5.636402 6.390017 7.774532 5.800925 8.525964 6 7 8 9 10 6 C 0.000000 7 C 1.388008 0.000000 8 O 4.630810 5.819745 0.000000 9 Si 5.181869 6.482125 1.622244 0.000000 10 H 4.490594 5.540973 0.975414 2.249391 0.000000 11 C 4.888928 5.431156 3.402435 5.008356 2.931694 12 C 5.390342 5.546067 4.740440 6.028699 3.837813 13 C 4.375706 5.707360 2.945854 1.857562 3.418656 14 C 4.584945 5.937056 3.785935 2.840722 4.432098 15 C 4.217869 5.389382 3.774193 2.842468 3.923391 16 C 4.663677 5.888531 5.034666 4.141542 5.576308 17 C 4.304244 5.336200 5.026949 4.143633 5.181427 18 C 4.532155 5.597706 5.553311 4.659464 5.892571 19 H 5.126535 6.496481 3.785164 2.956070 4.594958 20 H 4.514468 5.563417 3.762849 2.964514 3.673698 21 H 5.244148 6.410077 5.818611 4.985939 6.434574 22 H 4.660577 5.477142 5.804558 4.988075 5.814570 23 H 5.034494 5.927841 6.605463 5.742365 6.918077 24 H 6.148027 6.400409 4.881988 6.036179 3.935837 25 H 5.257396 5.174023 5.451557 6.631279 4.542207 26 C 6.220650 6.587575 4.563325 6.132035 3.972050 27 C 6.154126 6.244872 5.374171 6.853109 4.604516 28 H 2.147674 1.082513 6.758477 7.301095 6.542791 29 H 3.859156 3.383068 5.757139 6.932635 5.050980 30 H 2.137945 3.380703 2.496212 3.176027 2.452440 31 H 6.885466 7.199379 5.313512 6.913634 4.849625 32 H 6.828133 7.318907 4.434535 5.908704 3.832388 33 H 5.899213 5.799698 5.872229 7.378288 5.163706 34 H 4.526170 4.918799 4.026204 5.598571 3.670533 35 H 5.171625 5.931144 2.806986 4.421350 2.606801 36 H 3.382626 2.145653 7.090980 8.000380 6.584976 37 H 1.082822 2.149742 4.843339 5.117495 4.895285 38 H 7.193896 7.222858 6.252126 7.694296 5.456568 39 O 6.116913 7.293875 2.598488 1.639609 2.705998 40 H 6.672555 7.854084 3.491011 2.257582 3.636918 41 O 6.312726 7.666190 2.599635 1.634116 3.474777 42 H 6.773588 8.092369 2.678925 2.231078 3.549194 11 12 13 14 15 11 C 0.000000 12 C 2.704543 0.000000 13 C 5.954971 6.787275 0.000000 14 C 6.637191 7.801488 1.397669 0.000000 15 C 6.431907 6.727547 1.398400 2.398418 0.000000 16 C 7.634774 8.638618 2.424741 1.388056 2.772670 17 C 7.457899 7.681518 2.426445 2.774596 1.388372 18 C 8.007913 8.587530 2.801904 2.404373 2.403248 19 H 6.625079 8.122021 2.148428 1.083648 3.382984 20 H 6.244559 6.162371 2.153386 3.386069 1.084936 21 H 8.312010 9.502255 3.403221 2.145431 3.855504 22 H 8.017353 7.900456 3.404745 3.857337 2.145817 23 H 8.915085 9.419200 3.884804 3.386173 3.385264 24 H 3.349565 1.091403 6.949564 8.083035 6.849740 25 H 3.547377 1.089208 7.144607 8.151585 6.897133 26 C 1.529209 2.458754 7.254015 8.045087 7.654764 27 C 2.445029 1.532689 7.756579 8.639792 7.895442 28 H 6.470453 6.587982 6.328359 6.396476 5.947197 29 H 3.809705 2.787352 7.007121 7.725172 6.764336 30 H 3.663757 4.594435 2.923996 3.486638 3.203805 31 H 2.180796 3.434789 8.058126 8.737573 8.556827 32 H 2.161558 2.752194 7.236844 8.125046 7.662442 33 H 2.725868 2.162744 8.098277 8.868112 8.219661 34 H 1.091388 3.222898 6.296497 6.809782 6.766873 35 H 1.088908 3.613898 5.544175 6.145214 6.233367 36 H 5.742618 5.191865 7.510884 7.928131 7.107161 37 H 5.643801 6.351907 4.005665 3.935050 3.905332 38 H 3.424182 2.183111 8.686843 9.627537 8.789130 39 O 5.596632 5.984188 2.857194 4.097891 3.220032 40 H 6.543273 6.807141 3.034522 4.221852 3.223747 41 O 5.834940 7.301463 2.788650 3.107135 4.055042 42 H 5.596057 7.251482 3.649729 3.956645 4.901914 16 17 18 19 20 16 C 0.000000 17 C 2.404045 0.000000 18 C 1.388711 1.388368 0.000000 19 H 2.141283 3.858182 3.383605 0.000000 20 H 3.857542 2.138747 3.381512 4.285913 0.000000 21 H 1.082839 3.385739 2.146056 2.464302 4.940378 22 H 3.386205 1.082744 2.146465 4.940923 2.459504 23 H 2.146496 2.145939 1.082917 4.277210 4.274424 24 H 8.983532 7.890671 8.899984 8.420762 6.157725 25 H 8.844886 7.702623 8.644246 8.579817 6.304659 26 C 9.079113 8.735533 9.395858 8.036715 7.316320 27 C 9.539260 8.870373 9.647662 8.802151 7.439682 28 H 6.122796 5.652253 5.749120 6.979984 6.214827 29 H 8.181802 7.280741 7.979038 8.164736 6.450468 30 H 4.183179 3.951664 4.388490 3.883270 3.409907 31 H 9.778846 9.618537 10.187193 8.627779 8.290058 32 H 9.249473 8.846033 9.577204 8.100544 7.245048 33 H 9.667042 9.075786 9.766455 9.033751 7.851066 34 H 7.684533 7.647835 8.072810 6.782852 6.695655 35 H 7.253047 7.329291 7.786691 5.989170 6.143473 36 H 7.978944 7.163332 7.612643 8.469177 7.032223 37 H 3.793432 3.764340 3.710197 4.500713 4.441552 38 H 10.551284 9.791673 10.629560 9.791599 8.255031 39 O 5.234560 4.579008 5.430256 4.402731 2.822398 40 H 5.236312 4.469184 5.337087 4.602518 2.826658 41 O 4.468712 5.174978 5.342118 2.677281 4.399751 42 H 5.327794 6.065136 6.241894 3.408628 5.161362 21 22 23 24 25 21 H 0.000000 22 H 4.281272 0.000000 23 H 2.472708 2.473169 0.000000 24 H 9.904085 8.074416 9.768614 0.000000 25 H 9.716590 7.790387 9.389330 1.749213 0.000000 26 C 9.794451 9.217665 10.312430 2.898338 3.412547 27 C 10.314623 9.186485 10.492367 2.169063 2.210091 28 H 6.522083 5.711504 5.885327 7.443353 6.151975 29 H 8.912459 7.386068 8.578659 3.766459 2.177287 30 H 4.951146 4.596488 5.257924 5.135501 4.863682 31 H 10.419732 10.146890 11.094272 3.901277 4.292846 32 H 10.010971 9.335881 10.545191 2.771174 3.814517 33 H 10.381303 9.378643 10.545439 3.045364 2.436486 34 H 8.272227 8.207566 8.906176 4.079180 3.833194 35 H 7.884265 8.005634 8.743505 4.074656 4.514226 36 H 8.545653 7.139215 7.928174 6.119658 4.518055 37 H 4.272626 4.222719 4.140351 7.051947 6.276420 38 H 11.350832 10.062142 11.479883 2.413097 2.704940 39 O 6.181547 5.172112 6.475049 5.709166 6.564667 40 H 6.182490 4.996907 6.333989 6.485443 7.321596 41 O 5.049881 6.134033 6.384206 7.318278 8.008655 42 H 5.851481 7.013623 7.284908 7.249105 8.055312 26 27 28 29 30 26 C 0.000000 27 C 1.528232 0.000000 28 H 7.629386 7.262496 0.000000 29 H 4.252451 3.324612 4.273447 0.000000 30 H 5.080929 5.392274 4.275070 4.290127 0.000000 31 H 1.091035 2.187147 8.197922 4.901205 5.840134 32 H 1.094026 2.157132 8.385845 5.033572 5.429956 33 H 2.147745 1.093506 6.753057 2.816370 5.485638 34 H 2.170327 2.799331 5.896970 3.495261 3.715437 35 H 2.201335 3.417350 6.944963 4.780672 3.633906 36 H 6.488956 5.720133 2.472940 2.450672 4.934175 37 H 7.056310 7.121753 2.481815 4.941964 2.452503 38 H 2.188015 1.090970 8.222138 4.113639 6.430439 39 O 6.429112 6.985021 8.152387 7.300097 4.190589 40 H 7.370257 7.875096 8.648336 8.049564 4.871441 41 O 6.941760 7.908143 8.427187 8.255414 4.359295 42 H 6.596662 7.698016 8.904154 8.400782 4.751420 31 32 33 34 35 31 H 0.000000 32 H 1.761651 0.000000 33 H 2.473895 3.050869 0.000000 34 H 2.464568 3.063546 2.634564 0.000000 35 H 2.650237 2.463520 3.778483 1.767955 0.000000 36 H 7.021692 7.332179 5.057182 5.159766 6.544506 37 H 7.699714 7.608813 6.904609 5.304326 5.757264 38 H 2.591208 2.488034 1.762186 3.820339 4.302658 39 O 7.324388 5.998197 7.677966 6.375117 5.152856 40 H 8.276576 6.920818 8.569880 7.303137 6.106759 41 O 7.553814 6.667036 8.428129 6.380379 5.009989 42 H 7.117634 6.260020 8.253768 6.186710 4.669861 36 37 38 39 40 36 H 0.000000 37 H 4.282999 0.000000 38 H 6.514435 8.175666 0.000000 39 O 8.587362 6.183694 7.669574 0.000000 40 H 9.213979 6.641168 8.536996 0.959719 0.000000 41 O 9.284701 6.098227 8.734422 2.757576 3.121526 42 H 9.598226 6.650389 8.477661 3.194740 3.677933 41 42 41 O 0.000000 42 H 0.960414 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3454933 0.1792976 0.1318826 Leave Link 202 at Wed Feb 28 20:23:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1948.7460683638 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029439713 Hartrees. Nuclear repulsion after empirical dispersion term = 1948.7431243924 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3675 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 414.039 Ang**2 GePol: Cavity volume = 516.800 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158147206 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1948.7273096719 Hartrees. Leave Link 301 at Wed Feb 28 20:23:02 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43352 LenP2D= 93039. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.39D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 20:23:05 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 20:23:05 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000073 -0.000049 0.000074 Rot= 1.000000 0.000006 0.000006 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46120243003 Leave Link 401 at Wed Feb 28 20:23:13 2018, MaxMem= 3087007744 cpu: 95.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 1.08D-14 for 2414 720. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 6.22D-14 for 1951 1899. E= -1479.02474270133 DIIS: error= 8.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02474270133 IErMin= 1 ErrMin= 8.58D-05 ErrMax= 8.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=6.80D-04 OVMax= 6.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 E= -1479.02475519451 Delta-E= -0.000012493180 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02475519451 IErMin= 2 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.05D-04 DE=-1.25D-05 OVMax= 1.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 1.10D+00 E= -1479.02475572313 Delta-E= -0.000000528626 Rises=F Damp=F DIIS: error= 7.41D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02475572313 IErMin= 3 ErrMin= 7.41D-06 ErrMax= 7.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.365D+00 0.682D+00 Coeff: -0.477D-01 0.365D+00 0.682D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=5.72D-05 DE=-5.29D-07 OVMax= 4.63D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.02D-07 CP: 1.00D+00 1.10D+00 8.91D-01 E= -1479.02475576660 Delta-E= -0.000000043467 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02475576660 IErMin= 4 ErrMin= 3.85D-06 ErrMax= 3.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 6.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.863D-01 0.331D+00 0.753D+00 Coeff: 0.202D-02-0.863D-01 0.331D+00 0.753D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=3.53D-05 DE=-4.35D-08 OVMax= 1.98D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.11D+00 1.02D+00 8.31D-01 E= -1479.02475578134 Delta-E= -0.000000014737 Rises=F Damp=F DIIS: error= 5.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02475578134 IErMin= 5 ErrMin= 5.97D-07 ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02-0.394D-01 0.755D-01 0.230D+00 0.732D+00 Coeff: 0.229D-02-0.394D-01 0.755D-01 0.230D+00 0.732D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.71D-08 MaxDP=4.24D-06 DE=-1.47D-08 OVMax= 7.18D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.15D-08 CP: 1.00D+00 1.11D+00 1.03D+00 8.43D-01 9.31D-01 E= -1479.02475578186 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02475578186 IErMin= 6 ErrMin= 4.34D-07 ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-11 BMatP= 4.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-03-0.710D-02-0.575D-02 0.114D-01 0.314D+00 0.687D+00 Coeff: 0.753D-03-0.710D-02-0.575D-02 0.114D-01 0.314D+00 0.687D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=9.25D-07 DE=-5.28D-10 OVMax= 3.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.54D-01 9.92D-01 CP: 8.96D-01 E= -1479.02475578188 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02475578188 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 8.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04 0.232D-02-0.137D-01-0.278D-01 0.374D-01 0.299D+00 Coeff-Com: 0.703D+00 Coeff: 0.220D-04 0.232D-02-0.137D-01-0.278D-01 0.374D-01 0.299D+00 Coeff: 0.703D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=6.09D-09 MaxDP=4.18D-07 DE=-1.86D-11 OVMax= 9.77D-07 Error on total polarization charges = 0.00908 SCF Done: E(RM062X) = -1479.02475578 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0035 KE= 1.473858682393D+03 PE=-7.377289627150D+03 EE= 2.475678879304D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 20:35:56 2018, MaxMem= 3087007744 cpu: 9082.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 20:35:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58598650D+02 Leave Link 801 at Wed Feb 28 20:35:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 20:35:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 20:35:59 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 20:35:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 20:35:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43352 LenP2D= 93039. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 20:36:21 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 20:36:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 20:40:29 2018, MaxMem= 3087007744 cpu: 2972.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.80763207D-01-3.06854878D-02 2.51699387D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001338814 0.000497555 0.000103405 2 6 0.000599451 0.000254040 0.000049552 3 6 0.000531453 0.000097829 0.000142989 4 6 0.000550348 0.000108719 -0.000080392 5 6 0.000384913 -0.000232973 0.000116969 6 6 0.000399595 -0.000246420 -0.000113006 7 6 0.000319344 -0.000423738 -0.000012567 8 8 -0.001704821 -0.000464321 -0.001410932 9 14 -0.002163196 0.000213807 -0.000757152 10 1 -0.000096336 -0.000058411 -0.000062891 11 6 0.000600254 0.000006382 0.000508233 12 6 0.000711551 -0.000138585 0.000279081 13 6 -0.000337926 -0.000020005 -0.000124799 14 6 -0.000320307 0.000082420 0.000013826 15 6 -0.000093220 -0.000116091 -0.000177206 16 6 -0.000006260 0.000044538 0.000104140 17 6 0.000207381 -0.000143511 -0.000088694 18 6 0.000267710 -0.000074238 0.000063400 19 1 -0.000045787 0.000016075 0.000004713 20 1 -0.000010923 -0.000014262 -0.000023773 21 1 0.000001942 0.000008977 0.000017489 22 1 0.000033582 -0.000018716 -0.000011709 23 1 0.000043631 -0.000009266 0.000010966 24 1 0.000085517 -0.000022044 0.000015080 25 1 0.000048677 -0.000008546 0.000029868 26 6 0.000669354 -0.000275134 0.000605216 27 6 0.000668596 -0.000286111 0.000605162 28 1 0.000017088 -0.000059167 -0.000003467 29 1 0.000048109 0.000016302 0.000020632 30 1 0.000051260 0.000021682 -0.000014103 31 1 0.000048869 -0.000028310 0.000065662 32 1 0.000066961 -0.000031864 0.000042655 33 1 0.000043688 -0.000014388 0.000062354 34 1 0.000047940 0.000022743 0.000059847 35 1 0.000054535 -0.000016084 0.000042637 36 1 0.000026514 -0.000030158 0.000016954 37 1 0.000029718 -0.000031584 -0.000017689 38 1 0.000063497 -0.000039953 0.000057018 39 8 -0.000865040 0.000173248 -0.000175505 40 1 -0.000028251 0.000025766 0.000017712 41 8 -0.002087384 0.001107704 0.000042547 42 1 -0.000200840 0.000106092 -0.000024222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163196 RMS 0.000438781 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 20:40:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 300 Point Number: 52 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.047376 -0.374662 -1.066071 2 6 2.003433 -0.526021 0.758271 3 6 3.125747 -0.603185 1.579508 4 6 0.738828 -0.514299 1.353671 5 6 2.988532 -0.648583 2.960760 6 6 0.600726 -0.571773 2.732568 7 6 1.727597 -0.628965 3.540935 8 8 -0.913832 -0.466358 -1.642292 9 14 -2.184783 0.531043 -1.495494 10 1 -0.024799 -0.067381 -1.685547 11 6 2.048274 -2.140256 -1.665851 12 6 3.811218 -0.091472 -1.570668 13 6 -2.637276 0.999720 0.244083 14 6 -3.555478 0.241394 0.975741 15 6 -2.060561 2.113505 0.862474 16 6 -3.893460 0.587696 2.276719 17 6 -2.396004 2.464966 2.163062 18 6 -3.316726 1.703126 2.869770 19 1 -4.020727 -0.621647 0.514224 20 1 -1.338260 2.715439 0.321139 21 1 -4.612114 -0.007323 2.826291 22 1 -1.941571 3.332834 2.624180 23 1 -3.584919 1.978731 3.882106 24 1 3.784283 0.631964 -2.387415 25 1 4.404976 0.357092 -0.775295 26 6 3.180331 -2.186243 -2.692891 27 6 4.355112 -1.435888 -2.066512 28 1 1.625172 -0.657588 4.618211 29 1 4.119349 -0.622047 1.148316 30 1 -0.147308 -0.453037 0.733279 31 1 3.441096 -3.212239 -2.956887 32 1 2.869642 -1.679825 -3.611535 33 1 4.734629 -2.015577 -1.220532 34 1 2.254438 -2.815473 -0.833560 35 1 1.075695 -2.396844 -2.082951 36 1 3.871668 -0.698419 3.585244 37 1 -0.388929 -0.555726 3.171689 38 1 5.179339 -1.299840 -2.768193 39 8 -1.786478 1.880439 -2.337396 40 1 -2.385236 2.629687 -2.303073 41 8 -3.469452 -0.289326 -2.084524 42 1 -3.288829 -0.900265 -2.803221 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 5.78112 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. Point Number 53 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 20:40:30 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.049388 -0.373920 -1.065920 2 6 0 2.005787 -0.525015 0.758465 3 6 0 3.127836 -0.602794 1.580053 4 6 0 0.740996 -0.513854 1.353363 5 6 0 2.990061 -0.649514 2.961211 6 6 0 0.602311 -0.572743 2.732138 7 6 0 1.728872 -0.630658 3.540883 8 8 0 -0.918838 -0.467694 -1.646426 9 14 0 -2.188441 0.531421 -1.496773 10 1 0 -0.029353 -0.070091 -1.688458 11 6 0 2.050641 -2.140250 -1.663857 12 6 0 3.813973 -0.091990 -1.569593 13 6 0 -2.638603 0.999625 0.243593 14 6 0 -3.556737 0.241709 0.975798 15 6 0 -2.060910 2.113023 0.861767 16 6 0 -3.893480 0.587872 2.277129 17 6 0 -2.395161 2.464383 2.162702 18 6 0 -3.315652 1.702832 2.870010 19 1 0 -4.022892 -0.620924 0.514443 20 1 0 -1.338750 2.714739 0.320006 21 1 0 -4.612029 -0.006891 2.827114 22 1 0 -1.939953 3.331948 2.623626 23 1 0 -3.582859 1.978311 3.882641 24 1 0 3.788212 0.630939 -2.386818 25 1 0 4.407190 0.356794 -0.773938 26 6 0 3.183018 -2.187360 -2.690462 27 6 0 4.357751 -1.436993 -2.064073 28 1 0 1.626002 -0.660413 4.618085 29 1 0 4.121611 -0.621270 1.149255 30 1 0 -0.144926 -0.451991 0.732630 31 1 0 3.443482 -3.213624 -2.953712 32 1 0 2.872856 -1.681397 -3.609539 33 1 0 4.736672 -2.016194 -1.217496 34 1 0 2.256661 -2.814458 -0.830712 35 1 0 1.078273 -2.397619 -2.081003 36 1 0 3.872938 -0.699857 3.586022 37 1 0 -0.387519 -0.557205 3.170885 38 1 0 5.182362 -1.301701 -2.765450 39 8 0 -1.789079 1.880951 -2.337943 40 1 0 -2.386720 2.631031 -2.302265 41 8 0 -3.475631 -0.286006 -2.084391 42 1 0 -3.298173 -0.895661 -2.804959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831150 0.000000 3 C 2.866462 1.392857 0.000000 4 C 2.753980 1.397758 2.399230 0.000000 5 C 4.144708 2.415861 1.388799 2.768008 0.000000 6 C 4.069252 2.422274 2.776055 1.386982 2.399941 7 C 4.625071 2.798159 2.408886 2.403079 1.388154 8 O 3.025913 3.786848 5.177257 3.428690 6.045069 9 Si 4.354822 4.877878 6.246287 4.218705 6.934342 10 H 2.191126 3.214993 4.575454 3.169076 5.574227 11 C 1.864792 2.911810 3.747942 3.669326 4.949349 12 C 1.856591 2.979412 3.263736 4.262022 4.638733 13 C 5.057541 4.915280 6.132348 3.865734 6.464284 14 C 5.998021 5.619322 6.764749 4.379948 6.899037 15 C 5.176430 4.848499 5.900397 3.872057 6.127935 16 C 6.886124 6.192431 7.155590 4.852371 7.027248 17 C 6.183364 5.502429 6.344332 4.400045 6.271729 18 C 6.970517 6.143259 6.964082 4.865214 6.730814 19 H 6.279422 6.034378 7.229714 4.838375 7.427583 20 H 4.789581 4.676984 5.704746 3.977057 6.085455 21 H 7.724306 6.952931 7.862300 5.575287 7.630381 22 H 6.577314 5.824419 6.500287 4.857082 6.345947 23 H 7.857701 6.874597 7.549665 5.594985 7.138472 24 H 2.403752 3.795533 4.206454 4.958330 5.556800 25 H 2.485644 2.982042 2.845844 4.327172 4.119739 26 C 2.685668 4.005541 4.555347 5.011648 5.860342 27 C 2.730379 3.785519 3.935509 5.060827 5.267274 28 H 5.706948 3.880624 3.389464 3.385723 2.146161 29 H 3.043402 2.153763 1.083290 3.388475 2.136443 30 H 2.838291 2.152108 3.384057 1.083511 3.851459 31 H 3.683907 4.803732 5.241287 5.757004 6.462706 32 H 2.976170 4.600922 5.306624 5.526154 6.652313 33 H 3.153019 3.685888 3.523114 4.983149 4.730756 34 H 2.460591 2.798208 3.385585 3.515708 4.427588 35 H 2.463496 3.525550 4.563489 3.931564 5.668750 36 H 5.007208 3.392920 2.142081 3.850769 1.082772 37 H 4.891076 3.398341 3.858827 2.139815 3.385340 38 H 3.683029 4.807478 4.857257 6.108279 6.166537 39 O 4.629938 5.456869 6.759862 5.075640 7.571293 40 H 5.498849 6.214725 7.479328 5.747741 8.208284 41 O 5.618795 6.179393 7.558722 5.445183 8.209471 42 H 5.647378 6.400575 7.785094 5.809674 8.535291 6 7 8 9 10 6 C 0.000000 7 C 1.388008 0.000000 8 O 4.636458 5.826243 0.000000 9 Si 5.185668 6.486428 1.622504 0.000000 10 H 4.493698 5.545413 0.975212 2.249493 0.000000 11 C 4.886666 5.428786 3.408160 5.013538 2.934713 12 C 5.389878 5.545699 4.748322 6.035140 3.845227 13 C 4.378209 5.710060 2.946658 1.857615 3.418377 14 C 4.587564 5.939559 3.786532 2.840735 4.431469 15 C 4.219523 5.391466 3.775641 2.842611 3.923883 16 C 4.665425 5.890054 5.035573 4.141579 5.575864 17 C 4.305023 5.337257 5.028525 4.143770 5.181895 18 C 4.532955 5.598435 5.554646 4.659571 5.892592 19 H 5.129618 6.499402 3.785232 2.956028 4.593968 20 H 4.515931 5.565612 3.764447 2.964715 3.674742 21 H 5.245812 6.411363 5.819326 4.985936 6.433918 22 H 4.660632 5.477581 5.806315 4.988224 5.815353 23 H 5.034599 5.927733 6.606855 5.742472 6.918128 24 H 6.148376 6.400793 4.889938 6.043382 3.943724 25 H 5.256777 5.173599 5.459633 6.637418 4.549889 26 C 6.218651 6.585402 4.568641 6.137526 3.975697 27 C 6.152552 6.243133 5.381111 6.859235 4.610443 28 H 2.147656 1.082512 6.764425 7.304925 6.546844 29 H 3.859190 3.383071 5.765895 6.938798 5.058352 30 H 2.137984 3.380730 2.501818 3.180139 2.453746 31 H 6.882978 7.196622 5.317797 6.918568 4.852139 32 H 6.826518 7.317191 4.438900 5.914141 3.835319 33 H 5.897126 5.797305 5.879338 7.384139 5.169537 34 H 4.522837 4.915118 4.031933 5.603345 3.673301 35 H 5.169433 5.928831 2.811035 4.426287 2.607357 36 H 3.382644 2.145657 7.098840 8.005695 6.591253 37 H 1.082822 2.149746 4.847349 5.120103 4.896812 38 H 7.192477 7.221270 6.258788 7.700560 5.462486 39 O 6.119239 7.296901 2.598394 1.639600 2.706480 40 H 6.674106 7.856151 3.490975 2.257542 3.637307 41 O 6.317498 7.671333 2.600388 1.634118 3.475660 42 H 6.780670 8.100070 2.680782 2.231462 3.551524 11 12 13 14 15 11 C 0.000000 12 C 2.704365 0.000000 13 C 5.957029 6.790804 0.000000 14 C 6.639593 7.804982 1.397687 0.000000 15 C 6.432260 6.729625 1.398400 2.398399 0.000000 16 C 7.635875 8.640851 2.424772 1.388051 2.772660 17 C 7.457235 7.682344 2.426471 2.774578 1.388383 18 C 8.007642 8.588540 2.801957 2.404380 2.403263 19 H 6.628812 8.126465 2.148440 1.083643 3.382968 20 H 6.244566 6.164322 2.153387 3.386061 1.084935 21 H 8.313315 9.504514 3.403243 2.145417 3.855493 22 H 8.015753 7.900260 3.404761 3.857319 2.145822 23 H 8.914175 9.419455 3.884857 3.386179 3.385285 24 H 3.349823 1.091397 6.954060 8.087457 6.852891 25 H 3.546901 1.089211 7.147853 8.154689 6.898999 26 C 1.529187 2.458663 7.256502 8.047741 7.655743 27 C 2.444892 1.532722 7.759600 8.642799 7.896985 28 H 6.467846 6.587692 6.330779 6.398505 5.949386 29 H 3.809175 2.786918 7.010565 7.728639 6.766283 30 H 3.662497 4.593769 2.926563 3.490101 3.204211 31 H 2.180794 3.434771 8.060148 8.739762 8.557417 32 H 2.161542 2.751962 7.239523 8.127934 7.663697 33 H 2.725690 2.162846 8.100903 8.870699 8.220760 34 H 1.091390 3.222266 6.298014 6.811699 6.766534 35 H 1.088921 3.614072 5.546186 6.147634 6.233800 36 H 5.740794 5.191661 7.514003 7.930945 7.109460 37 H 5.641399 6.351463 4.007510 3.937082 3.906710 38 H 3.424084 2.183109 8.690106 9.630728 8.791021 39 O 5.600706 5.989746 2.857054 4.097879 3.219612 40 H 6.546974 6.811773 3.034193 4.221789 3.222668 41 O 5.844207 7.310335 2.788005 3.106415 4.054211 42 H 5.609004 7.263239 3.649769 3.956588 4.901825 16 17 18 19 20 16 C 0.000000 17 C 2.404027 0.000000 18 C 1.388715 1.388362 0.000000 19 H 2.141260 3.858158 3.383596 0.000000 20 H 3.857530 2.138741 3.381511 4.285916 0.000000 21 H 1.082839 3.385726 2.146063 2.464258 4.940366 22 H 3.386190 1.082744 2.146456 4.940899 2.459483 23 H 2.146503 2.145946 1.082917 4.277196 4.274426 24 H 8.986804 7.892639 8.902139 8.426021 6.160751 25 H 8.846667 7.703100 8.644793 8.583830 6.306539 26 C 9.080511 8.735444 9.396018 8.040539 7.317095 27 C 9.540907 8.870636 9.648046 8.806241 7.441158 28 H 6.123967 5.653583 5.749837 6.982223 6.217305 29 H 8.183875 7.281253 7.979682 8.169205 6.452298 30 H 4.185504 3.951443 4.389209 3.887771 3.409348 31 H 9.779778 9.618067 10.186912 8.631160 8.290504 32 H 9.251255 8.846370 9.577849 8.104515 7.246030 33 H 9.668147 9.075480 9.766206 9.037496 7.852158 34 H 7.684969 7.646315 8.071674 6.786297 6.695010 35 H 7.254295 7.328904 7.786707 5.992902 6.143537 36 H 7.980519 7.164308 7.613239 8.472600 7.034772 37 H 3.794965 3.765243 3.711099 4.502963 4.442743 38 H 10.553151 9.792289 10.630234 9.795809 8.256921 39 O 5.234448 4.578596 5.430003 4.402886 2.821825 40 H 5.235998 4.468085 5.336376 4.602838 2.825165 41 O 4.467786 5.173959 5.341082 2.676864 4.399075 42 H 5.327558 6.064898 6.241615 3.408685 5.161370 21 22 23 24 25 21 H 0.000000 22 H 4.281266 0.000000 23 H 2.472722 2.473175 0.000000 24 H 9.907369 8.075387 9.770068 0.000000 25 H 9.718340 7.789814 9.389032 1.749192 0.000000 26 C 9.795960 9.216676 10.311915 2.898494 3.412386 27 C 10.316290 9.185771 10.491949 2.169074 2.210105 28 H 6.522859 5.712517 5.885234 7.443884 6.151717 29 H 8.914547 7.385409 8.578350 3.766032 2.176427 30 H 4.953785 4.595235 5.258167 5.135491 4.862678 31 H 10.420765 10.145570 11.093304 3.901394 4.292789 32 H 10.012890 9.335368 10.545259 2.771248 3.814320 33 H 10.382407 9.377321 10.544291 3.045357 2.436467 34 H 8.272909 8.205019 8.904287 4.078955 3.832080 35 H 7.885730 8.004446 8.742995 4.075470 4.514078 36 H 8.546976 7.139423 7.927767 6.119887 4.517874 37 H 4.274051 4.223158 4.140730 7.052409 6.275846 38 H 11.352683 10.061820 11.479752 2.412906 2.705110 39 O 6.181490 5.171588 6.474782 5.715864 6.569849 40 H 6.182327 4.995527 6.333235 6.491325 7.325650 41 O 5.048979 6.132970 6.383110 7.327733 8.016817 42 H 5.851187 7.013343 7.284556 7.261006 8.066369 26 27 28 29 30 26 C 0.000000 27 C 1.528205 0.000000 28 H 7.626974 7.260631 0.000000 29 H 4.251708 3.323649 4.273451 0.000000 30 H 5.079790 5.391278 4.275090 4.290172 0.000000 31 H 1.091037 2.187182 8.194769 4.900459 5.838870 32 H 1.094030 2.157107 8.383964 5.032830 5.428893 33 H 2.147735 1.093502 6.750439 2.815248 5.484498 34 H 2.170267 2.798779 5.892965 3.494049 3.713881 35 H 2.201272 3.417318 6.942310 4.780365 3.632934 36 H 6.487134 5.718565 2.472940 2.450683 4.934219 37 H 7.054184 7.120140 2.481795 4.941998 2.452551 38 H 2.188011 1.090971 8.220435 4.112554 6.429508 39 O 6.434063 6.990513 8.155222 7.304651 4.192168 40 H 7.374928 7.879939 8.650248 8.052878 4.872500 41 O 6.951264 7.917516 8.431490 8.263593 4.365404 42 H 6.609646 7.710715 8.910916 8.412152 4.759658 31 32 33 34 35 31 H 0.000000 32 H 1.761660 0.000000 33 H 2.473990 3.050863 0.000000 34 H 2.464753 3.063561 2.633871 0.000000 35 H 2.649849 2.463722 3.778228 1.767931 0.000000 36 H 7.019371 7.330735 5.054954 5.156687 6.542761 37 H 7.697000 7.607101 6.902453 5.300910 5.754823 38 H 2.591254 2.488067 1.762186 3.819865 4.302680 39 O 7.328954 6.003409 7.683005 6.378607 5.156926 40 H 8.281041 6.925976 8.574155 7.306149 6.110848 41 O 7.563121 6.676562 8.437237 6.389363 5.019658 42 H 7.130567 6.272665 8.266460 6.199647 4.683297 36 37 38 39 40 36 H 0.000000 37 H 4.283011 0.000000 38 H 6.512911 8.174223 0.000000 39 O 8.591413 6.185157 7.675483 0.000000 40 H 9.216836 6.642065 8.542361 0.959723 0.000000 41 O 9.291196 6.101468 8.743931 2.757617 3.121267 42 H 9.607695 6.655612 8.490342 3.194533 3.677093 41 42 41 O 0.000000 42 H 0.960412 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3453649 0.1791192 0.1317676 Leave Link 202 at Wed Feb 28 20:40:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1948.2539882012 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029424788 Hartrees. Nuclear repulsion after empirical dispersion term = 1948.2510457224 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3680 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 224 GePol: Fraction of low-weight points (<1% of avg) = 6.09% GePol: Cavity surface area = 414.150 Ang**2 GePol: Cavity volume = 516.936 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158158048 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1948.2352299175 Hartrees. Leave Link 301 at Wed Feb 28 20:40:31 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43345 LenP2D= 93015. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.39D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 20:40:34 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 20:40:34 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000074 -0.000048 0.000074 Rot= 1.000000 0.000006 0.000006 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46130341223 Leave Link 401 at Wed Feb 28 20:40:43 2018, MaxMem= 3087007744 cpu: 96.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 7.32D-15 for 1181 273. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-13 for 1953 1901. E= -1479.02487905722 DIIS: error= 8.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02487905722 IErMin= 1 ErrMin= 8.86D-05 ErrMax= 8.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=6.70D-04 OVMax= 6.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 E= -1479.02489161700 Delta-E= -0.000012559782 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02489161700 IErMin= 2 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.01D-04 DE=-1.26D-05 OVMax= 1.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.10D+00 E= -1479.02489215263 Delta-E= -0.000000535627 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02489215263 IErMin= 3 ErrMin= 7.49D-06 ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.354D+00 0.692D+00 Coeff: -0.467D-01 0.354D+00 0.692D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=5.62D-05 DE=-5.36D-07 OVMax= 4.69D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.98D-07 CP: 1.00D+00 1.10D+00 8.95D-01 E= -1479.02489219365 Delta-E= -0.000000041021 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02489219365 IErMin= 4 ErrMin= 3.82D-06 ErrMax= 3.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 5.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.871D-01 0.340D+00 0.745D+00 Coeff: 0.212D-02-0.871D-01 0.340D+00 0.745D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=3.56D-05 DE=-4.10D-08 OVMax= 2.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.11D+00 1.03D+00 8.22D-01 E= -1479.02489220863 Delta-E= -0.000000014978 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02489220863 IErMin= 5 ErrMin= 5.55D-07 ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.391D-01 0.761D-01 0.225D+00 0.736D+00 Coeff: 0.232D-02-0.391D-01 0.761D-01 0.225D+00 0.736D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=4.10D-06 DE=-1.50D-08 OVMax= 7.05D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.36D-01 9.35D-01 E= -1479.02489220894 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02489220894 IErMin= 6 ErrMin= 4.15D-07 ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-11 BMatP= 3.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-03-0.674D-02-0.666D-02 0.949D-02 0.310D+00 0.693D+00 Coeff: 0.737D-03-0.674D-02-0.666D-02 0.949D-02 0.310D+00 0.693D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=8.89D-07 DE=-3.06D-10 OVMax= 2.89D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.47D-01 9.95D-01 CP: 8.97D-01 E= -1479.02489220913 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02489220913 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 8.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04 0.242D-02-0.141D-01-0.277D-01 0.362D-01 0.302D+00 Coeff-Com: 0.701D+00 Coeff: 0.118D-04 0.242D-02-0.141D-01-0.277D-01 0.362D-01 0.302D+00 Coeff: 0.701D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=4.13D-07 DE=-1.96D-10 OVMax= 9.93D-07 Error on total polarization charges = 0.00908 SCF Done: E(RM062X) = -1479.02489221 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0035 KE= 1.473855976188D+03 PE=-7.376300038704D+03 EE= 2.475183940390D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Wed Feb 28 20:53:22 2018, MaxMem= 3087007744 cpu: 9054.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 20:53:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58847817D+02 Leave Link 801 at Wed Feb 28 20:53:23 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 20:53:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 20:53:23 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 20:53:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 20:53:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43345 LenP2D= 93015. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 20:53:46 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 20:53:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 20:57:54 2018, MaxMem= 3087007744 cpu: 2975.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.79472996D-01-3.06176285D-02 2.52629552D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001251472 0.000455188 0.000089229 2 6 0.000570485 0.000246500 0.000046597 3 6 0.000508398 0.000096180 0.000129606 4 6 0.000526969 0.000111924 -0.000070395 5 6 0.000375528 -0.000230517 0.000105852 6 6 0.000389118 -0.000236442 -0.000102510 7 6 0.000315183 -0.000418856 -0.000012620 8 8 -0.001628003 -0.000417960 -0.001330158 9 14 -0.002080304 0.000218173 -0.000730396 10 1 -0.000091130 -0.000053835 -0.000059117 11 6 0.000577532 -0.000003361 0.000484389 12 6 0.000659941 -0.000119320 0.000255265 13 6 -0.000322689 -0.000027301 -0.000119683 14 6 -0.000306456 0.000074263 0.000014737 15 6 -0.000080738 -0.000123125 -0.000173417 16 6 -0.000002877 0.000043144 0.000099650 17 6 0.000212602 -0.000146406 -0.000089745 18 6 0.000266120 -0.000073029 0.000057007 19 1 -0.000044237 0.000015112 0.000004894 20 1 -0.000009701 -0.000015056 -0.000023296 21 1 0.000001825 0.000009152 0.000016825 22 1 0.000033758 -0.000018947 -0.000011844 23 1 0.000042701 -0.000008736 0.000010165 24 1 0.000078701 -0.000022182 0.000011653 25 1 0.000043886 -0.000003952 0.000026424 26 6 0.000666387 -0.000280115 0.000602636 27 6 0.000645003 -0.000263226 0.000608070 28 1 0.000017701 -0.000058807 -0.000003523 29 1 0.000046020 0.000016048 0.000018832 30 1 0.000048885 0.000021802 -0.000012513 31 1 0.000050436 -0.000028727 0.000067100 32 1 0.000067352 -0.000034045 0.000041344 33 1 0.000041381 -0.000010796 0.000063662 34 1 0.000044467 0.000021058 0.000057679 35 1 0.000053338 -0.000016232 0.000038985 36 1 0.000026254 -0.000029953 0.000015167 37 1 0.000029412 -0.000030293 -0.000016222 38 1 0.000062144 -0.000037863 0.000058129 39 8 -0.000863263 0.000172087 -0.000186345 40 1 -0.000029287 0.000024282 0.000016120 41 8 -0.002000451 0.001077727 0.000026103 42 1 -0.000193863 0.000106443 -0.000024331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080304 RMS 0.000420890 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 20:57:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 300 Point Number: 53 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.049388 -0.373920 -1.065920 2 6 2.005787 -0.525015 0.758465 3 6 3.127836 -0.602794 1.580053 4 6 0.740996 -0.513854 1.353363 5 6 2.990061 -0.649514 2.961211 6 6 0.602311 -0.572743 2.732138 7 6 1.728872 -0.630658 3.540883 8 8 -0.918838 -0.467694 -1.646426 9 14 -2.188441 0.531421 -1.496773 10 1 -0.029353 -0.070091 -1.688458 11 6 2.050641 -2.140250 -1.663857 12 6 3.813973 -0.091990 -1.569593 13 6 -2.638603 0.999625 0.243593 14 6 -3.556737 0.241709 0.975798 15 6 -2.060910 2.113023 0.861767 16 6 -3.893480 0.587872 2.277129 17 6 -2.395161 2.464383 2.162702 18 6 -3.315652 1.702832 2.870010 19 1 -4.022892 -0.620924 0.514443 20 1 -1.338750 2.714739 0.320006 21 1 -4.612029 -0.006891 2.827114 22 1 -1.939953 3.331948 2.623626 23 1 -3.582859 1.978311 3.882641 24 1 3.788212 0.630939 -2.386818 25 1 4.407190 0.356794 -0.773938 26 6 3.183018 -2.187360 -2.690462 27 6 4.357751 -1.436993 -2.064073 28 1 1.626002 -0.660413 4.618085 29 1 4.121611 -0.621270 1.149255 30 1 -0.144926 -0.451991 0.732630 31 1 3.443482 -3.213624 -2.953712 32 1 2.872856 -1.681397 -3.609539 33 1 4.736672 -2.016194 -1.217496 34 1 2.256661 -2.814458 -0.830712 35 1 1.078273 -2.397619 -2.081003 36 1 3.872938 -0.699857 3.586022 37 1 -0.387519 -0.557205 3.170885 38 1 5.182362 -1.301701 -2.765450 39 8 -1.789079 1.880951 -2.337943 40 1 -2.386720 2.631031 -2.302265 41 8 -3.475631 -0.286006 -2.084391 42 1 -3.298173 -0.895661 -2.804959 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 5.89263 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. Point Number 54 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 20:57:55 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.051342 -0.373215 -1.065786 2 6 0 2.008114 -0.524000 0.758651 3 6 0 3.129915 -0.602397 1.580564 4 6 0 0.743151 -0.513381 1.353083 5 6 0 2.991612 -0.650472 2.961631 6 6 0 0.603915 -0.573711 2.731734 7 6 0 1.730184 -0.632396 3.540830 8 8 0 -0.923810 -0.468942 -1.650480 9 14 0 -2.192100 0.531823 -1.498057 10 1 0 -0.033866 -0.072710 -1.691297 11 6 0 2.053011 -2.140283 -1.661878 12 6 0 3.816628 -0.092451 -1.568571 13 6 0 -2.639924 0.999500 0.243101 14 6 0 -3.557991 0.242005 0.975858 15 6 0 -2.061221 2.112496 0.861049 16 6 0 -3.893485 0.588047 2.277538 17 6 0 -2.394262 2.463766 2.162328 18 6 0 -3.314542 1.702530 2.870237 19 1 0 -4.025067 -0.620215 0.514675 20 1 0 -1.339196 2.713979 0.318852 21 1 0 -4.611943 -0.006437 2.827943 22 1 0 -1.938260 3.331020 2.623050 23 1 0 -3.580762 1.977900 3.883158 24 1 0 3.791967 0.629867 -2.386363 25 1 0 4.409264 0.356709 -0.772690 26 6 0 3.185798 -2.188540 -2.687947 27 6 0 4.360399 -1.438048 -2.061526 28 1 0 1.626893 -0.663324 4.617957 29 1 0 4.123855 -0.620479 1.150139 30 1 0 -0.142570 -0.450900 0.732030 31 1 0 3.446036 -3.215084 -2.950341 32 1 0 2.876214 -1.683131 -3.607527 33 1 0 4.738690 -2.016665 -1.214272 34 1 0 2.258800 -2.813477 -0.827855 35 1 0 1.080891 -2.398431 -2.079157 36 1 0 3.874245 -0.701342 3.586745 37 1 0 -0.386078 -0.558680 3.170127 38 1 0 5.185441 -1.303533 -2.762550 39 8 0 -1.791772 1.881482 -2.338542 40 1 0 -2.388333 2.632360 -2.301510 41 8 0 -3.481789 -0.282651 -2.084298 42 1 0 -3.307518 -0.890918 -2.806810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831168 0.000000 3 C 2.866883 1.392884 0.000000 4 C 2.753532 1.397710 2.399232 0.000000 5 C 4.145005 2.415861 1.388806 2.767995 0.000000 6 C 4.068956 2.422252 2.776093 1.386977 2.399967 7 C 4.625065 2.798127 2.408898 2.403047 1.388164 8 O 3.033572 3.795144 5.185570 3.435421 6.052689 9 Si 4.360361 4.883573 6.252056 4.223405 6.939561 10 H 2.197649 3.221116 4.582048 3.172727 5.580060 11 C 1.864901 2.910901 3.746765 3.667768 4.947458 12 C 1.856840 2.978745 3.263230 4.261397 4.638401 13 C 5.060188 4.918444 6.135627 3.868600 6.467380 14 C 6.000952 5.622763 6.768070 4.383233 6.901964 15 C 5.177319 4.849854 5.902224 3.873220 6.130054 16 C 6.887874 6.194557 7.157589 4.854499 7.028974 17 C 6.183250 5.502542 6.344788 4.400187 6.272559 18 C 6.970919 6.143851 6.964695 4.865891 6.731460 19 H 6.283439 6.038878 7.233962 4.842545 7.431170 20 H 4.789962 4.677864 5.706419 3.977644 6.087668 21 H 7.726255 6.955214 7.864318 5.577566 7.631953 22 H 6.576154 5.823318 6.499612 4.856152 6.345909 23 H 7.857505 6.874415 7.549375 5.594997 7.138183 24 H 2.404137 3.795346 4.206341 4.958402 5.557056 25 H 2.485657 2.980969 2.845070 4.326239 4.119381 26 C 2.685852 4.004581 4.554027 5.010250 5.858421 27 C 2.730771 3.784458 3.934110 5.059549 5.265544 28 H 5.706948 3.880591 3.389475 3.385689 2.146169 29 H 3.044138 2.153818 1.083286 3.388483 2.136440 30 H 2.837504 2.152090 3.384098 1.083565 3.851499 31 H 3.684146 4.802725 5.239768 5.755365 6.460274 32 H 2.976027 4.600075 5.305529 5.525026 6.650829 33 H 3.153540 3.684633 3.521281 4.981516 4.728311 34 H 2.460596 2.796703 3.383519 3.513420 4.424455 35 H 2.463776 3.525108 4.562653 3.930362 5.667076 36 H 5.007663 3.392936 2.142097 3.850757 1.082773 37 H 4.890642 3.398320 3.858864 2.139828 3.385364 38 H 3.683351 4.806447 4.855864 6.107103 6.164869 39 O 4.633907 5.460594 6.764027 5.078317 7.575183 40 H 5.501927 6.217390 7.482327 5.749602 8.211056 41 O 5.626820 6.187054 7.566246 5.451508 8.215936 42 H 5.658318 6.411168 7.795694 5.818519 8.544692 6 7 8 9 10 6 C 0.000000 7 C 1.388006 0.000000 8 O 4.642059 5.832674 0.000000 9 Si 5.189512 6.490770 1.622752 0.000000 10 H 4.496773 5.549799 0.975020 2.249616 0.000000 11 C 4.884450 5.426427 3.413938 5.018760 2.937818 12 C 5.389412 5.545337 4.756070 6.041482 3.852501 13 C 4.380728 5.712787 2.947375 1.857660 3.418050 14 C 4.590201 5.942091 3.787084 2.840759 4.430825 15 C 4.221152 5.393553 3.776944 2.842717 3.924254 16 C 4.667182 5.891608 5.036419 4.141617 5.575384 17 C 4.305758 5.338308 5.029961 4.143874 5.182240 18 C 4.533736 5.599181 5.555878 4.659660 5.892530 19 H 5.132736 6.502359 3.785310 2.956019 4.593011 20 H 4.517365 5.567805 3.765872 2.964862 3.675625 21 H 5.247497 6.412691 5.820010 4.985945 6.433250 22 H 4.660622 5.477999 5.807915 4.988333 5.815986 23 H 5.034682 5.927646 6.608145 5.742560 6.918094 24 H 6.148756 6.401240 4.897699 6.050435 3.951422 25 H 5.256172 5.173224 5.467530 6.643404 4.557373 26 C 6.216650 6.583165 4.574083 6.143127 3.979483 27 C 6.150902 6.241273 5.388041 6.865357 4.616361 28 H 2.147639 1.082510 6.770315 7.308810 6.550850 29 H 3.859224 3.383077 5.774543 6.944928 5.065615 30 H 2.138022 3.380755 2.507391 3.184274 2.455067 31 H 6.880441 7.193727 5.322263 6.923656 4.854835 32 H 6.824982 7.315492 4.443474 5.919771 3.838484 33 H 5.894866 5.794679 5.886393 7.389937 5.175307 34 H 4.519499 4.911410 4.037643 5.608093 3.676092 35 H 5.167376 5.926610 2.815229 4.431312 2.608082 36 H 3.382661 2.145661 7.106607 8.011020 6.597442 37 H 1.082820 2.149748 4.851336 5.122778 4.898333 38 H 7.190978 7.219544 6.265475 7.706853 5.468425 39 O 6.121682 7.300053 2.598323 1.639590 2.707033 40 H 6.675776 7.858355 3.490951 2.257498 3.637757 41 O 6.322330 7.676525 2.601184 1.634119 3.476592 42 H 6.787886 8.107885 2.682765 2.231857 3.553960 11 12 13 14 15 11 C 0.000000 12 C 2.704195 0.000000 13 C 5.959095 6.794231 0.000000 14 C 6.642009 7.808392 1.397705 0.000000 15 C 6.432589 6.731565 1.398398 2.398382 0.000000 16 C 7.636989 8.643002 2.424797 1.388046 2.772648 17 C 7.456544 7.683034 2.426491 2.774563 1.388393 18 C 8.007366 8.589445 2.802000 2.404387 2.403273 19 H 6.632572 8.130844 2.148453 1.083639 3.382953 20 H 6.244534 6.166112 2.153385 3.386054 1.084933 21 H 8.314650 9.506711 3.403260 2.145404 3.855481 22 H 8.014113 7.899910 3.404772 3.857303 2.145826 23 H 8.913263 9.419612 3.884901 3.386184 3.385301 24 H 3.350012 1.091392 6.958443 8.091777 6.855924 25 H 3.546484 1.089214 7.150948 8.157678 6.900657 26 C 1.529168 2.458565 7.259041 8.050448 7.656729 27 C 2.444768 1.532750 7.762568 8.645760 7.898419 28 H 6.465239 6.587409 6.333251 6.400587 5.951615 29 H 3.808627 2.786500 7.013968 7.732076 6.768153 30 H 3.661336 4.593093 2.929076 3.493518 3.204508 31 H 2.180792 3.434744 8.062239 8.742018 8.558019 32 H 2.161528 2.751724 7.242349 8.130962 7.665065 33 H 2.725528 2.162944 8.103402 8.873171 8.221662 34 H 1.091391 3.221719 6.299463 6.813545 6.766106 35 H 1.088935 3.614208 5.548268 6.150141 6.234271 36 H 5.738945 5.191469 7.517128 7.933773 7.111741 37 H 5.639051 6.351013 4.009392 3.939155 3.908085 38 H 3.423996 2.183106 8.693344 9.633897 8.792829 39 O 5.604893 5.995283 2.856945 4.097885 3.219217 40 H 6.550785 6.816402 3.033905 4.221735 3.221652 41 O 5.853481 7.319088 2.787371 3.105741 4.053370 42 H 5.622015 7.274906 3.649839 3.956618 4.901729 16 17 18 19 20 16 C 0.000000 17 C 2.404010 0.000000 18 C 1.388719 1.388355 0.000000 19 H 2.141237 3.858137 3.383588 0.000000 20 H 3.857516 2.138733 3.381507 4.285918 0.000000 21 H 1.082839 3.385714 2.146068 2.464215 4.940352 22 H 3.386175 1.082743 2.146446 4.940877 2.459461 23 H 2.146509 2.145950 1.082917 4.277182 4.274425 24 H 8.989989 7.894505 8.904209 8.431177 6.163647 25 H 8.848336 7.703375 8.645191 8.587759 6.308167 26 C 9.081946 8.735342 9.396184 8.044439 7.317862 27 C 9.542491 8.870769 9.648328 8.810317 7.442507 28 H 6.125199 5.654952 5.750614 6.984513 6.219820 29 H 8.185922 7.281686 7.980280 8.173661 6.454035 30 H 4.187765 3.951095 4.389829 3.892260 3.408678 31 H 9.780751 9.617578 10.186632 8.634642 8.290949 32 H 9.253165 8.846801 9.578600 8.108638 7.247116 33 H 9.669111 9.074949 9.765765 9.041170 7.853034 34 H 7.685340 7.644702 8.070461 6.789680 6.694272 35 H 7.255636 7.328563 7.786797 5.996733 6.143614 36 H 7.982117 7.165267 7.613846 8.476044 7.037294 37 H 3.796526 3.766118 3.711995 4.505270 4.443929 38 H 10.554973 9.792796 10.630824 9.800029 8.258711 39 O 5.234345 4.578197 5.429755 4.403060 2.821280 40 H 5.235683 4.467025 5.335674 4.603155 2.823765 41 O 4.466903 5.172945 5.340069 2.676520 4.398366 42 H 5.327409 6.064675 6.241385 3.408873 5.161331 21 22 23 24 25 21 H 0.000000 22 H 4.281260 0.000000 23 H 2.472733 2.473180 0.000000 24 H 9.910579 8.076259 9.771450 0.000000 25 H 9.720010 7.789008 9.388594 1.749174 0.000000 26 C 9.797520 9.215651 10.311401 2.898588 3.412238 27 C 10.317913 9.184899 10.491426 2.169080 2.210122 28 H 6.523704 5.713559 5.885207 7.444487 6.151514 29 H 8.916627 7.384650 8.578001 3.765682 2.175690 30 H 4.956379 4.593842 5.258312 5.135466 4.861646 31 H 10.421852 10.144201 11.092325 3.901459 4.292747 32 H 10.014942 9.334932 10.545428 2.771246 3.814117 33 H 10.383393 9.375737 10.542942 3.045359 2.436477 34 H 8.273538 8.202372 8.902327 4.078746 3.831138 35 H 7.887307 8.003289 8.742567 4.076138 4.513947 36 H 8.548337 7.139599 7.927379 6.120205 4.517786 37 H 4.275512 4.223545 4.141094 7.052892 6.275273 38 H 11.354505 10.061356 11.479527 2.412741 2.705253 39 O 6.181438 5.171075 6.474514 5.722497 6.574927 40 H 6.182151 4.994195 6.332482 6.497175 7.329611 41 O 5.048134 6.131902 6.382039 7.336992 8.024824 42 H 5.851006 7.013060 7.284261 7.272706 8.077310 26 27 28 29 30 26 C 0.000000 27 C 1.528178 0.000000 28 H 7.624481 7.258632 0.000000 29 H 4.250844 3.322524 4.273455 0.000000 30 H 5.078747 5.390282 4.275109 4.290216 0.000000 31 H 1.091039 2.187215 8.191452 4.899525 5.837692 32 H 1.094033 2.157079 8.382088 5.032020 5.428001 33 H 2.147727 1.093499 6.747571 2.813858 5.483284 34 H 2.170211 2.798298 5.888916 3.492869 3.712356 35 H 2.201208 3.417283 6.939744 4.780073 3.632148 36 H 6.485174 5.716821 2.472941 2.450692 4.934260 37 H 7.052076 7.118464 2.481776 4.942031 2.452597 38 H 2.188006 1.090973 8.218577 4.111284 6.428590 39 O 6.439206 6.996087 8.158198 7.309265 4.193839 40 H 7.379793 7.884871 8.652317 8.056267 4.873634 41 O 6.960857 7.926876 8.435862 8.271731 4.371543 42 H 6.622772 7.723455 8.917812 8.423532 4.768008 31 32 33 34 35 31 H 0.000000 32 H 1.761667 0.000000 33 H 2.474085 3.050857 0.000000 34 H 2.464906 3.063570 2.633265 0.000000 35 H 2.649490 2.463890 3.777997 1.767906 0.000000 36 H 7.016819 7.329224 5.052436 5.153588 6.541054 37 H 7.694264 7.605493 6.900139 5.297485 5.752535 38 H 2.591297 2.488094 1.762188 3.819451 4.302692 39 O 7.333752 6.008900 7.688073 6.382159 5.161117 40 H 8.285737 6.931420 8.578459 7.309216 6.115047 41 O 7.572579 6.686237 8.446302 6.398288 5.029373 42 H 7.143727 6.285482 8.279187 6.212600 4.696829 36 37 38 39 40 36 H 0.000000 37 H 4.283022 0.000000 38 H 6.511176 8.172716 0.000000 39 O 8.595566 6.186745 7.681511 0.000000 40 H 9.219815 6.643085 8.547857 0.959726 0.000000 41 O 9.297702 6.104802 8.753462 2.757583 3.120916 42 H 9.617235 6.661004 8.503091 3.194208 3.676101 41 42 41 O 0.000000 42 H 0.960408 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3452385 0.1789417 0.1316532 Leave Link 202 at Wed Feb 28 20:57:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1947.7671481906 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029409876 Hartrees. Nuclear repulsion after empirical dispersion term = 1947.7642072031 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3680 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.14% GePol: Cavity surface area = 414.259 Ang**2 GePol: Cavity volume = 517.069 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158168591 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1947.7483903439 Hartrees. Leave Link 301 at Wed Feb 28 20:57:56 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43335 LenP2D= 92990. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.39D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 20:57:59 2018, MaxMem= 3087007744 cpu: 33.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 20:57:59 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000075 -0.000047 0.000075 Rot= 1.000000 0.000007 0.000006 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46140299071 Leave Link 401 at Wed Feb 28 20:58:07 2018, MaxMem= 3087007744 cpu: 96.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 1.30D-14 for 3471. Iteration 1 A*A^-1 deviation from orthogonality is 8.19D-15 for 2243 80. Iteration 1 A^-1*A deviation from unit magnitude is 1.19D-14 for 3471. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-14 for 1921 1900. E= -1479.02501019133 DIIS: error= 9.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02501019133 IErMin= 1 ErrMin= 9.14D-05 ErrMax= 9.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=6.59D-04 OVMax= 6.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 E= -1479.02502279044 Delta-E= -0.000012599112 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02502279044 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=1.98D-04 DE=-1.26D-05 OVMax= 1.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.10D+00 E= -1479.02502333118 Delta-E= -0.000000540745 Rises=F Damp=F DIIS: error= 7.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02502333118 IErMin= 3 ErrMin= 7.61D-06 ErrMax= 7.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-01 0.348D+00 0.698D+00 Coeff: -0.461D-01 0.348D+00 0.698D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=5.62D-05 DE=-5.41D-07 OVMax= 4.76D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.95D-07 CP: 1.00D+00 1.10D+00 8.94D-01 E= -1479.02502337103 Delta-E= -0.000000039845 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02502337103 IErMin= 4 ErrMin= 3.96D-06 ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 5.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.878D-01 0.345D+00 0.741D+00 Coeff: 0.221D-02-0.878D-01 0.345D+00 0.741D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=3.58D-05 DE=-3.98D-08 OVMax= 2.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.11D+00 1.03D+00 8.18D-01 E= -1479.02502338602 Delta-E= -0.000000014989 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02502338602 IErMin= 5 ErrMin= 5.38D-07 ErrMax= 5.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-02-0.392D-01 0.769D-01 0.223D+00 0.737D+00 Coeff: 0.234D-02-0.392D-01 0.769D-01 0.223D+00 0.737D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=4.00D-06 DE=-1.50D-08 OVMax= 6.99D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.03D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.32D-01 9.37D-01 E= -1479.02502338653 Delta-E= -0.000000000509 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02502338653 IErMin= 6 ErrMin= 4.06D-07 ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-11 BMatP= 3.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-03-0.655D-02-0.725D-02 0.838D-02 0.309D+00 0.696D+00 Coeff: 0.729D-03-0.655D-02-0.725D-02 0.838D-02 0.309D+00 0.696D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=8.62D-07 DE=-5.09D-10 OVMax= 2.84D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.43D-01 9.97D-01 CP: 8.95D-01 E= -1479.02502338654 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02502338654 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 8.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-05 0.250D-02-0.144D-01-0.278D-01 0.358D-01 0.302D+00 Coeff-Com: 0.702D+00 Coeff: 0.502D-05 0.250D-02-0.144D-01-0.278D-01 0.358D-01 0.302D+00 Coeff: 0.702D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=4.10D-07 DE=-1.36D-11 OVMax= 9.89D-07 Error on total polarization charges = 0.00908 SCF Done: E(RM062X) = -1479.02502339 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0035 KE= 1.473853367487D+03 PE=-7.375321148261D+03 EE= 2.474694367043D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Wed Feb 28 21:10:45 2018, MaxMem= 3087007744 cpu: 9031.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 21:10:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59093537D+02 Leave Link 801 at Wed Feb 28 21:10:46 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 21:10:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 21:10:47 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 21:10:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 21:10:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43335 LenP2D= 92990. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 21:11:09 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 21:11:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 21:15:17 2018, MaxMem= 3087007744 cpu: 2971.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.78260353D-01-3.05846011D-02 2.53494515D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001167385 0.000415471 0.000075849 2 6 0.000541494 0.000238475 0.000042759 3 6 0.000486344 0.000093253 0.000116583 4 6 0.000503222 0.000113536 -0.000061610 5 6 0.000366469 -0.000227969 0.000093783 6 6 0.000378830 -0.000226967 -0.000092141 7 6 0.000311769 -0.000412651 -0.000012665 8 8 -0.001554841 -0.000374317 -0.001254658 9 14 -0.002001566 0.000223197 -0.000705983 10 1 -0.000087802 -0.000050021 -0.000055612 11 6 0.000555878 -0.000012701 0.000462546 12 6 0.000611050 -0.000100980 0.000233109 13 6 -0.000308908 -0.000032440 -0.000115986 14 6 -0.000293440 0.000067233 0.000014833 15 6 -0.000068456 -0.000128594 -0.000169255 16 6 0.000000668 0.000041194 0.000095676 17 6 0.000217507 -0.000148585 -0.000089209 18 6 0.000264216 -0.000071997 0.000052072 19 1 -0.000042707 0.000014358 0.000004915 20 1 -0.000008449 -0.000015631 -0.000022800 21 1 0.000001838 0.000009178 0.000016285 22 1 0.000033951 -0.000019097 -0.000011741 23 1 0.000041801 -0.000008275 0.000009441 24 1 0.000072258 -0.000022292 0.000008484 25 1 0.000039421 0.000000417 0.000023156 26 6 0.000662944 -0.000284352 0.000599850 27 6 0.000622512 -0.000241113 0.000610445 28 1 0.000018278 -0.000058119 -0.000003540 29 1 0.000043846 0.000015652 0.000016921 30 1 0.000046510 0.000021867 -0.000010844 31 1 0.000051774 -0.000028949 0.000068452 32 1 0.000067665 -0.000036017 0.000040240 33 1 0.000039265 -0.000007357 0.000064778 34 1 0.000041013 0.000019637 0.000055590 35 1 0.000052137 -0.000016305 0.000035523 36 1 0.000025983 -0.000029693 0.000013418 37 1 0.000028858 -0.000029021 -0.000014599 38 1 0.000060761 -0.000035771 0.000059081 39 8 -0.000857206 0.000172521 -0.000194409 40 1 -0.000030893 0.000023094 0.000014288 41 8 -0.001915228 0.001044333 0.000011145 42 1 -0.000186148 0.000105794 -0.000024170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001566 RMS 0.000403749 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 21:15:17 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 300 Point Number: 54 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.051342 -0.373215 -1.065786 2 6 2.008114 -0.524000 0.758651 3 6 3.129915 -0.602397 1.580564 4 6 0.743151 -0.513381 1.353083 5 6 2.991612 -0.650472 2.961631 6 6 0.603915 -0.573711 2.731734 7 6 1.730184 -0.632396 3.540830 8 8 -0.923810 -0.468942 -1.650480 9 14 -2.192100 0.531823 -1.498057 10 1 -0.033866 -0.072710 -1.691297 11 6 2.053011 -2.140283 -1.661878 12 6 3.816628 -0.092451 -1.568571 13 6 -2.639924 0.999500 0.243101 14 6 -3.557991 0.242005 0.975858 15 6 -2.061221 2.112496 0.861049 16 6 -3.893485 0.588047 2.277538 17 6 -2.394262 2.463766 2.162328 18 6 -3.314542 1.702530 2.870237 19 1 -4.025067 -0.620215 0.514675 20 1 -1.339196 2.713979 0.318852 21 1 -4.611943 -0.006437 2.827943 22 1 -1.938260 3.331020 2.623050 23 1 -3.580762 1.977900 3.883158 24 1 3.791967 0.629867 -2.386363 25 1 4.409264 0.356709 -0.772690 26 6 3.185798 -2.188540 -2.687947 27 6 4.360399 -1.438048 -2.061526 28 1 1.626893 -0.663324 4.617957 29 1 4.123855 -0.620479 1.150139 30 1 -0.142570 -0.450900 0.732030 31 1 3.446036 -3.215084 -2.950341 32 1 2.876214 -1.683131 -3.607527 33 1 4.738690 -2.016665 -1.214272 34 1 2.258800 -2.813477 -0.827855 35 1 1.080891 -2.398431 -2.079157 36 1 3.874245 -0.701342 3.586745 37 1 -0.386078 -0.558680 3.170127 38 1 5.185441 -1.303533 -2.762550 39 8 -1.791772 1.881482 -2.338542 40 1 -2.388333 2.632360 -2.301510 41 8 -3.481789 -0.282651 -2.084298 42 1 -3.307518 -0.890918 -2.806810 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.00414 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. Point Number 55 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 21:15:18 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.053235 -0.372546 -1.065669 2 6 0 2.010408 -0.522982 0.758827 3 6 0 3.131982 -0.601999 1.581039 4 6 0 0.745290 -0.512886 1.352828 5 6 0 2.993187 -0.651456 2.962014 6 6 0 0.605539 -0.574678 2.731359 7 6 0 1.731533 -0.634174 3.540773 8 8 0 -0.928751 -0.470102 -1.654457 9 14 0 -2.195762 0.532251 -1.499349 10 1 0 -0.038348 -0.075236 -1.694075 11 6 0 2.055382 -2.140356 -1.659911 12 6 0 3.819182 -0.092852 -1.567600 13 6 0 -2.641240 0.999352 0.242605 14 6 0 -3.559239 0.242285 0.975920 15 6 0 -2.061493 2.111928 0.860321 16 6 0 -3.893476 0.588221 2.277946 17 6 0 -2.393307 2.463116 2.161944 18 6 0 -3.313396 1.702221 2.870454 19 1 0 -4.027252 -0.619515 0.514913 20 1 0 -1.339596 2.713162 0.317679 21 1 0 -4.611852 -0.005968 2.828778 22 1 0 -1.936490 3.330049 2.622461 23 1 0 -3.578627 1.977493 3.883661 24 1 0 3.795547 0.628748 -2.386049 25 1 0 4.411196 0.356841 -0.771553 26 6 0 3.188674 -2.189785 -2.685343 27 6 0 4.363057 -1.439051 -2.058868 28 1 0 1.627850 -0.666310 4.617826 29 1 0 4.126076 -0.619680 1.150959 30 1 0 -0.140246 -0.449768 0.731483 31 1 0 3.448759 -3.216616 -2.946769 32 1 0 2.879716 -1.685027 -3.605495 33 1 0 4.740686 -2.016987 -1.210859 34 1 0 2.260851 -2.812530 -0.824985 35 1 0 1.083548 -2.399279 -2.077413 36 1 0 3.875592 -0.702871 3.587407 37 1 0 -0.384606 -0.560148 3.169423 38 1 0 5.188572 -1.305332 -2.759490 39 8 0 -1.794548 1.882038 -2.339187 40 1 0 -2.390082 2.633668 -2.300825 41 8 0 -3.487916 -0.279273 -2.084248 42 1 0 -3.316826 -0.886069 -2.808747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831189 0.000000 3 C 2.867300 1.392913 0.000000 4 C 2.753097 1.397663 2.399233 0.000000 5 C 4.145303 2.415863 1.388814 2.767982 0.000000 6 C 4.068673 2.422232 2.776130 1.386974 2.399992 7 C 4.625068 2.798099 2.408910 2.403017 1.388175 8 O 3.041122 3.803339 5.193783 3.442093 6.060222 9 Si 4.365857 4.889247 6.257809 4.228121 6.944790 10 H 2.204088 3.227167 4.588556 3.176357 5.585821 11 C 1.865015 2.910020 3.745580 3.666279 4.945553 12 C 1.857077 2.978077 3.262729 4.260767 4.638072 13 C 5.062783 4.921566 6.138878 3.871439 6.470481 14 C 6.003829 5.626164 6.771368 4.386492 6.904898 15 C 5.178130 4.851126 5.903983 3.874305 6.132144 16 C 6.889572 6.196639 7.159564 4.856586 7.030709 17 C 6.183057 5.502565 6.345172 4.400233 6.273356 18 C 6.971259 6.144378 6.965265 4.866500 6.732100 19 H 6.287412 6.043355 7.238201 4.846713 7.434775 20 H 4.790256 4.678650 5.708011 3.978149 6.089842 21 H 7.728161 6.957465 7.866325 5.579817 7.633546 22 H 6.574908 5.822111 6.498844 4.855106 6.345817 23 H 7.857252 6.874174 7.549048 5.594941 7.137895 24 H 2.404505 3.795188 4.206287 4.958487 5.557382 25 H 2.485658 2.979922 2.844372 4.325308 4.119094 26 C 2.686061 4.003606 4.552614 5.008887 5.856391 27 C 2.731146 3.783325 3.932572 5.058230 5.263659 28 H 5.706958 3.880562 3.389487 3.385655 2.146178 29 H 3.044862 2.153873 1.083284 3.388490 2.136438 30 H 2.836737 2.152073 3.384139 1.083618 3.851539 31 H 3.684394 4.801663 5.238093 5.753733 6.457655 32 H 2.975970 4.599278 5.304406 5.524007 6.649310 33 H 3.153992 3.683224 3.519206 4.979759 4.725600 34 H 2.460601 2.795213 3.381459 3.511147 4.421303 35 H 2.464054 3.524743 4.561860 3.929306 5.665459 36 H 5.008115 3.392954 2.142112 3.850744 1.082773 37 H 4.890222 3.398300 3.858900 2.139840 3.385386 38 H 3.683675 4.805347 4.854321 6.105890 6.163026 39 O 4.637934 5.464385 6.768258 5.081084 7.579165 40 H 5.505088 6.220146 7.485426 5.751568 8.213958 41 O 5.634763 6.194678 7.573740 5.457848 8.222407 42 H 5.669178 6.421747 7.806282 5.827414 8.554121 6 7 8 9 10 6 C 0.000000 7 C 1.388004 0.000000 8 O 4.647619 5.839045 0.000000 9 Si 5.193406 6.495154 1.622987 0.000000 10 H 4.499833 5.554145 0.974836 2.249754 0.000000 11 C 4.882279 5.424074 3.419770 5.024026 2.941019 12 C 5.388943 5.544978 4.763688 6.047724 3.859643 13 C 4.383267 5.715546 2.948009 1.857697 3.417676 14 C 4.592860 5.944654 3.787591 2.840793 4.430165 15 C 4.222758 5.395641 3.778107 2.842789 3.924505 16 C 4.668945 5.893191 5.037205 4.141657 5.574866 17 C 4.306449 5.339352 5.031263 4.143951 5.182465 18 C 4.534497 5.599944 5.557008 4.659733 5.892386 19 H 5.135892 6.505355 3.785393 2.956040 4.592082 20 H 4.518771 5.569993 3.767132 2.964959 3.676352 21 H 5.249198 6.414056 5.820657 4.985965 6.432568 22 H 4.660543 5.478389 5.809364 4.988408 5.816476 23 H 5.034741 5.927578 6.609336 5.742633 6.917977 24 H 6.149167 6.401745 4.905271 6.057337 3.958936 25 H 5.255582 5.172897 5.475252 6.649237 4.564667 26 C 6.214646 6.580860 4.579653 6.148839 3.983416 27 C 6.149175 6.239289 5.394964 6.871477 4.622276 28 H 2.147621 1.082509 6.776152 7.312755 6.554821 29 H 3.859258 3.383083 5.783079 6.951022 5.072777 30 H 2.138060 3.380780 2.512939 3.188435 2.456418 31 H 6.877854 7.190694 5.326913 6.928900 4.857718 32 H 6.823524 7.313807 4.448259 5.925593 3.841882 33 H 5.892434 5.791820 5.893399 7.395685 5.181029 34 H 4.516151 4.907673 4.043334 5.612818 3.678914 35 H 5.165457 5.924482 2.819568 4.436429 2.608980 36 H 3.382676 2.145666 7.114283 8.016355 6.603552 37 H 1.082819 2.149750 4.855309 5.125530 4.899862 38 H 7.189400 7.217679 6.272188 7.713174 5.474390 39 O 6.124239 7.303321 2.598273 1.639581 2.707643 40 H 6.677581 7.860710 3.490941 2.257449 3.638263 41 O 6.327219 7.681762 2.602012 1.634118 3.477555 42 H 6.795195 8.115774 2.684831 2.232250 3.556453 11 12 13 14 15 11 C 0.000000 12 C 2.704031 0.000000 13 C 5.961174 6.797558 0.000000 14 C 6.644438 7.811716 1.397721 0.000000 15 C 6.432896 6.733364 1.398393 2.398368 0.000000 16 C 7.638113 8.645067 2.424817 1.388041 2.772634 17 C 7.455828 7.683586 2.426507 2.774552 1.388400 18 C 8.007084 8.590243 2.802037 2.404394 2.403280 19 H 6.636358 8.135156 2.148467 1.083634 3.382941 20 H 6.244468 6.167738 2.153382 3.386049 1.084932 21 H 8.316006 9.508839 3.403273 2.145391 3.855468 22 H 8.012433 7.899406 3.404781 3.857291 2.145829 23 H 8.912347 9.419668 3.884938 3.386189 3.385314 24 H 3.350132 1.091386 6.962714 8.095990 6.858838 25 H 3.546129 1.089218 7.153893 8.160553 6.902105 26 C 1.529152 2.458459 7.261637 8.053207 7.657723 27 C 2.444659 1.532775 7.765485 8.648676 7.899744 28 H 6.462630 6.587130 6.335780 6.402726 5.953881 29 H 3.808047 2.786090 7.017331 7.735482 6.769945 30 H 3.660279 4.592412 2.931538 3.496884 3.204695 31 H 2.180788 3.434709 8.064402 8.744342 8.558633 32 H 2.161515 2.751479 7.245324 8.134128 7.666546 33 H 2.725386 2.163037 8.105781 8.875532 8.222370 34 H 1.091393 3.221261 6.300848 6.815321 6.765589 35 H 1.088949 3.614306 5.550425 6.152737 6.234786 36 H 5.737062 5.191281 7.520263 7.936617 7.114005 37 H 5.636761 6.350558 4.011322 3.941275 3.909462 38 H 3.423918 2.183103 8.696557 9.637043 8.794552 39 O 5.609192 6.000792 2.856864 4.097909 3.218845 40 H 6.554710 6.821033 3.033662 4.221694 3.220719 41 O 5.862751 7.327712 2.786752 3.105115 4.052531 42 H 5.635040 7.286443 3.649929 3.956723 4.901623 16 17 18 19 20 16 C 0.000000 17 C 2.403995 0.000000 18 C 1.388724 1.388348 0.000000 19 H 2.141217 3.858121 3.383581 0.000000 20 H 3.857502 2.138724 3.381501 4.285922 0.000000 21 H 1.082839 3.385702 2.146074 2.464177 4.940338 22 H 3.386163 1.082742 2.146437 4.940860 2.459441 23 H 2.146515 2.145954 1.082917 4.277169 4.274423 24 H 8.993084 7.896269 8.906191 8.436226 6.166411 25 H 8.849890 7.703445 8.645438 8.591605 6.309540 26 C 9.083414 8.735227 9.396356 8.048415 7.318625 27 C 9.544010 8.870773 9.648510 8.814379 7.443730 28 H 6.126493 5.656356 5.751448 6.986863 6.222365 29 H 8.187938 7.282038 7.980829 8.178099 6.455677 30 H 4.189952 3.950619 4.390345 3.896733 3.407902 31 H 9.781761 9.617070 10.186353 8.638224 8.291396 32 H 9.255197 8.847328 9.579458 8.112908 7.248308 33 H 9.669934 9.074193 9.765135 9.044775 7.853698 34 H 7.685637 7.642995 8.069168 6.793002 6.693443 35 H 7.257071 7.328271 7.786964 6.000666 6.143708 36 H 7.983734 7.166206 7.614462 8.479511 7.039786 37 H 3.798111 3.766964 3.712884 4.507640 4.445111 38 H 10.556747 9.793192 10.631327 9.804258 8.260403 39 O 5.234251 4.577810 5.429511 4.403251 2.820760 40 H 5.235379 4.466028 5.335000 4.603466 2.822482 41 O 4.466067 5.171945 5.339087 2.676244 4.397636 42 H 5.327336 6.064462 6.241201 3.409175 5.161245 21 22 23 24 25 21 H 0.000000 22 H 4.281254 0.000000 23 H 2.472741 2.473185 0.000000 24 H 9.913709 8.077032 9.772759 0.000000 25 H 9.721595 7.787966 9.388014 1.749159 0.000000 26 C 9.799122 9.214590 10.310887 2.898621 3.412104 27 C 10.319486 9.183869 10.490795 2.169081 2.210142 28 H 6.524616 5.714620 5.885244 7.445156 6.151362 29 H 8.918693 7.383792 8.577611 3.765402 2.175072 30 H 4.958917 4.592309 5.258354 5.135433 4.860593 31 H 10.422987 10.142783 11.091334 3.901473 4.292720 32 H 10.017120 9.334574 10.545696 2.771164 3.813907 33 H 10.384259 9.373890 10.541393 3.045370 2.436516 34 H 8.274105 8.199624 8.900290 4.078555 3.830372 35 H 7.888994 8.002165 8.742220 4.076658 4.513835 36 H 8.549730 7.139738 7.927010 6.120604 4.517786 37 H 4.277004 4.223878 4.141441 7.053398 6.274702 38 H 11.356293 10.060749 11.479206 2.412601 2.705370 39 O 6.181393 5.170574 6.474248 5.729057 6.579892 40 H 6.181971 4.992939 6.331751 6.502997 7.333485 41 O 5.047350 6.130843 6.380999 7.346048 8.032670 42 H 5.850928 7.012774 7.284013 7.284174 8.088097 26 27 28 29 30 26 C 0.000000 27 C 1.528152 0.000000 28 H 7.621905 7.256496 0.000000 29 H 4.249844 3.321223 4.273461 0.000000 30 H 5.077802 5.389293 4.275128 4.290260 0.000000 31 H 1.091041 2.187246 8.187971 4.898389 5.836604 32 H 1.094036 2.157049 8.380213 5.031127 5.427285 33 H 2.147721 1.093495 6.744453 2.812187 5.482004 34 H 2.170162 2.797889 5.884823 3.491706 3.710863 35 H 2.201141 3.417244 6.937266 4.779784 3.631551 36 H 6.483068 5.714893 2.472942 2.450702 4.934300 37 H 7.049989 7.116727 2.481757 4.942063 2.452641 38 H 2.188000 1.090976 8.216562 4.109822 6.427689 39 O 6.444539 7.001737 8.161306 7.313926 4.195599 40 H 7.384854 7.889897 8.654557 8.059739 4.874856 41 O 6.970526 7.936215 8.440299 8.279814 4.377705 42 H 6.635995 7.736195 8.924802 8.434869 4.776426 31 32 33 34 35 31 H 0.000000 32 H 1.761674 0.000000 33 H 2.474181 3.050851 0.000000 34 H 2.465032 3.063576 2.632750 0.000000 35 H 2.649159 2.464023 3.777793 1.767878 0.000000 36 H 7.014026 7.327636 5.049618 5.150461 6.539380 37 H 7.691509 7.603990 6.897671 5.294049 5.750405 38 H 2.591337 2.488113 1.762190 3.819098 4.302693 39 O 7.338781 6.014669 7.693167 6.385769 5.165428 40 H 8.290665 6.937151 8.582801 7.312342 6.119361 41 O 7.582176 6.696050 8.455316 6.407141 5.039123 42 H 7.157069 6.298434 8.291907 6.225515 4.710409 36 37 38 39 40 36 H 0.000000 37 H 4.283032 0.000000 38 H 6.509223 8.171146 0.000000 39 O 8.599812 6.188457 7.687650 0.000000 40 H 9.222930 6.644246 8.553484 0.959728 0.000000 41 O 9.304212 6.108231 8.763002 2.757491 3.120476 42 H 9.626797 6.666532 8.515868 3.193781 3.674968 41 42 41 O 0.000000 42 H 0.960403 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3451141 0.1787654 0.1315397 Leave Link 202 at Wed Feb 28 21:15:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1947.2855480123 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029394999 Hartrees. Nuclear repulsion after empirical dispersion term = 1947.2826085124 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3680 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 414.366 Ang**2 GePol: Cavity volume = 517.200 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158178749 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1947.2667906374 Hartrees. Leave Link 301 at Wed Feb 28 21:15:19 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43327 LenP2D= 92969. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.40D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 21:15:22 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 21:15:22 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000076 -0.000046 0.000075 Rot= 1.000000 0.000007 0.000006 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46150043137 Leave Link 401 at Wed Feb 28 21:15:30 2018, MaxMem= 3087007744 cpu: 96.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2964. Iteration 1 A*A^-1 deviation from orthogonality is 7.08D-15 for 2410 713. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-14 for 1952 1900. E= -1479.02513631755 DIIS: error= 9.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02513631755 IErMin= 1 ErrMin= 9.42D-05 ErrMax= 9.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=6.48D-04 OVMax= 5.96D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 E= -1479.02514893504 Delta-E= -0.000012617488 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02514893504 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=1.95D-04 DE=-1.26D-05 OVMax= 1.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.10D+00 E= -1479.02514947987 Delta-E= -0.000000544833 Rises=F Damp=F DIIS: error= 7.67D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02514947987 IErMin= 3 ErrMin= 7.67D-06 ErrMax= 7.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-08 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.341D+00 0.704D+00 Coeff: -0.455D-01 0.341D+00 0.704D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=5.59D-05 DE=-5.45D-07 OVMax= 4.80D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.93D-07 CP: 1.00D+00 1.10D+00 8.94D-01 E= -1479.02514951904 Delta-E= -0.000000039166 Rises=F Damp=F DIIS: error= 4.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02514951904 IErMin= 4 ErrMin= 4.10D-06 ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 5.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-02-0.884D-01 0.349D+00 0.737D+00 Coeff: 0.227D-02-0.884D-01 0.349D+00 0.737D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=3.59D-05 DE=-3.92D-08 OVMax= 2.14D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.11D+00 1.03D+00 8.14D-01 E= -1479.02514953388 Delta-E= -0.000000014837 Rises=F Damp=F DIIS: error= 5.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02514953388 IErMin= 5 ErrMin= 5.08D-07 ErrMax= 5.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.392D-01 0.773D-01 0.221D+00 0.739D+00 Coeff: 0.236D-02-0.392D-01 0.773D-01 0.221D+00 0.739D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=3.91D-06 DE=-1.48D-08 OVMax= 6.93D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.29D-01 9.40D-01 E= -1479.02514953431 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02514953431 IErMin= 6 ErrMin= 3.90D-07 ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-11 BMatP= 3.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-03-0.633D-02-0.791D-02 0.705D-02 0.307D+00 0.699D+00 Coeff: 0.719D-03-0.633D-02-0.791D-02 0.705D-02 0.307D+00 0.699D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=8.34D-07 DE=-4.35D-10 OVMax= 2.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.40D-01 1.00D+00 CP: 8.93D-01 E= -1479.02514953438 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02514953438 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 7.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-06 0.256D-02-0.146D-01-0.277D-01 0.353D-01 0.302D+00 Coeff-Com: 0.703D+00 Coeff: -0.892D-06 0.256D-02-0.146D-01-0.277D-01 0.353D-01 0.302D+00 Coeff: 0.703D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=4.04D-07 DE=-6.78D-11 OVMax= 9.92D-07 Error on total polarization charges = 0.00908 SCF Done: E(RM062X) = -1479.02514953 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0035 KE= 1.473850845295D+03 PE=-7.374352933283D+03 EE= 2.474210147816D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Wed Feb 28 21:28:12 2018, MaxMem= 3087007744 cpu: 9078.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 21:28:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59332862D+02 Leave Link 801 at Wed Feb 28 21:28:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 21:28:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 21:28:14 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 21:28:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 21:28:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43327 LenP2D= 92969. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 21:28:36 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 21:28:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 21:32:44 2018, MaxMem= 3087007744 cpu: 2978.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.77116321D-01-3.05838412D-02 2.54294991D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001086655 0.000378239 0.000063066 2 6 0.000512852 0.000229895 0.000038753 3 6 0.000464580 0.000089313 0.000103253 4 6 0.000479790 0.000113932 -0.000053166 5 6 0.000357763 -0.000225299 0.000081539 6 6 0.000368750 -0.000217871 -0.000082153 7 6 0.000308691 -0.000405293 -0.000013055 8 8 -0.001486342 -0.000334099 -0.001184477 9 14 -0.001926788 0.000229080 -0.000683067 10 1 -0.000084520 -0.000046317 -0.000052498 11 6 0.000535078 -0.000021345 0.000442113 12 6 0.000564726 -0.000083559 0.000212650 13 6 -0.000296320 -0.000035516 -0.000112754 14 6 -0.000281170 0.000061686 0.000014425 15 6 -0.000056986 -0.000132671 -0.000164666 16 6 0.000004432 0.000039082 0.000091910 17 6 0.000221989 -0.000150482 -0.000087702 18 6 0.000262389 -0.000071410 0.000048028 19 1 -0.000041253 0.000013739 0.000004851 20 1 -0.000007255 -0.000016048 -0.000022216 21 1 0.000001935 0.000009103 0.000015759 22 1 0.000034112 -0.000019262 -0.000011512 23 1 0.000040953 -0.000007939 0.000008821 24 1 0.000066190 -0.000022376 0.000005589 25 1 0.000035169 0.000004472 0.000020072 26 6 0.000659090 -0.000287827 0.000597101 27 6 0.000600973 -0.000219780 0.000612210 28 1 0.000018880 -0.000057195 -0.000003563 29 1 0.000041694 0.000015119 0.000014978 30 1 0.000044330 0.000021911 -0.000009042 31 1 0.000052967 -0.000029060 0.000069682 32 1 0.000067884 -0.000037817 0.000039271 33 1 0.000037283 -0.000004075 0.000065696 34 1 0.000037764 0.000018321 0.000053631 35 1 0.000051042 -0.000016385 0.000032342 36 1 0.000025762 -0.000029386 0.000011673 37 1 0.000028329 -0.000027777 -0.000013003 38 1 0.000059361 -0.000033709 0.000059916 39 8 -0.000848262 0.000173954 -0.000200084 40 1 -0.000032534 0.000022098 0.000012284 41 8 -0.001831786 0.001008571 -0.000002681 42 1 -0.000178198 0.000103980 -0.000023977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926788 RMS 0.000387394 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 21:32:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 300 Point Number: 55 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.053235 -0.372546 -1.065669 2 6 2.010408 -0.522982 0.758827 3 6 3.131982 -0.601999 1.581039 4 6 0.745290 -0.512886 1.352828 5 6 2.993187 -0.651456 2.962014 6 6 0.605539 -0.574678 2.731359 7 6 1.731533 -0.634174 3.540773 8 8 -0.928751 -0.470102 -1.654457 9 14 -2.195762 0.532251 -1.499349 10 1 -0.038348 -0.075236 -1.694075 11 6 2.055382 -2.140356 -1.659911 12 6 3.819182 -0.092852 -1.567600 13 6 -2.641240 0.999352 0.242605 14 6 -3.559239 0.242285 0.975920 15 6 -2.061493 2.111928 0.860321 16 6 -3.893476 0.588221 2.277946 17 6 -2.393307 2.463116 2.161944 18 6 -3.313396 1.702221 2.870454 19 1 -4.027252 -0.619515 0.514913 20 1 -1.339596 2.713162 0.317679 21 1 -4.611852 -0.005968 2.828778 22 1 -1.936490 3.330049 2.622461 23 1 -3.578627 1.977493 3.883661 24 1 3.795547 0.628748 -2.386049 25 1 4.411196 0.356841 -0.771553 26 6 3.188674 -2.189785 -2.685343 27 6 4.363057 -1.439051 -2.058868 28 1 1.627850 -0.666310 4.617826 29 1 4.126076 -0.619680 1.150959 30 1 -0.140246 -0.449768 0.731483 31 1 3.448759 -3.216616 -2.946769 32 1 2.879716 -1.685027 -3.605495 33 1 4.740686 -2.016987 -1.210859 34 1 2.260851 -2.812530 -0.824985 35 1 1.083548 -2.399279 -2.077413 36 1 3.875592 -0.702871 3.587407 37 1 -0.384606 -0.560148 3.169423 38 1 5.188572 -1.305332 -2.759490 39 8 -1.794548 1.882038 -2.339187 40 1 -2.390082 2.633668 -2.300825 41 8 -3.487916 -0.279273 -2.084248 42 1 -3.316826 -0.886069 -2.808747 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.11566 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. Point Number 56 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 21:32:45 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.055064 -0.371913 -1.065570 2 6 0 2.012664 -0.521963 0.758993 3 6 0 3.134034 -0.601606 1.581472 4 6 0 0.747409 -0.512370 1.352601 5 6 0 2.994785 -0.652468 2.962358 6 6 0 0.607182 -0.575642 2.731013 7 6 0 1.732923 -0.635986 3.540712 8 8 0 -0.933664 -0.471177 -1.658363 9 14 0 -2.199428 0.532708 -1.500649 10 1 0 -0.042804 -0.077667 -1.696802 11 6 0 2.057756 -2.140469 -1.657956 12 6 0 3.821633 -0.093192 -1.566679 13 6 0 -2.642553 0.999188 0.242102 14 6 0 -3.560482 0.242554 0.975982 15 6 0 -2.061726 2.111321 0.859586 16 6 0 -3.893448 0.588392 2.278354 17 6 0 -2.392295 2.462432 2.161553 18 6 0 -3.312212 1.701901 2.870663 19 1 0 -4.029448 -0.618818 0.515154 20 1 0 -1.339952 2.712294 0.316493 21 1 0 -4.611750 -0.005486 2.829617 22 1 0 -1.934641 3.329031 2.621865 23 1 0 -3.576450 1.977085 3.884153 24 1 0 3.798949 0.627585 -2.385874 25 1 0 4.412986 0.357190 -0.770524 26 6 0 3.191646 -2.191093 -2.682649 27 6 0 4.365725 -1.440000 -2.056099 28 1 0 1.628878 -0.669359 4.617691 29 1 0 4.128269 -0.618881 1.151709 30 1 0 -0.137959 -0.448593 0.730995 31 1 0 3.451654 -3.218219 -2.942996 32 1 0 2.883363 -1.687086 -3.603442 33 1 0 4.742664 -2.017156 -1.207256 34 1 0 2.262816 -2.811614 -0.822100 35 1 0 1.086248 -2.400168 -2.075768 36 1 0 3.876980 -0.704443 3.588002 37 1 0 -0.383102 -0.561608 3.168776 38 1 0 5.191755 -1.307094 -2.756272 39 8 0 -1.797402 1.882624 -2.339873 40 1 0 -2.391968 2.634955 -2.300222 41 8 0 -3.494007 -0.275885 -2.084240 42 1 0 -3.326070 -0.881153 -2.810746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831213 0.000000 3 C 2.867710 1.392941 0.000000 4 C 2.752678 1.397616 2.399233 0.000000 5 C 4.145598 2.415867 1.388821 2.767967 0.000000 6 C 4.068403 2.422215 2.776166 1.386971 2.400015 7 C 4.625077 2.798074 2.408924 2.402987 1.388186 8 O 3.048565 3.811435 5.201894 3.448711 6.067671 9 Si 4.371308 4.894898 6.263541 4.232856 6.950030 10 H 2.210448 3.233152 4.594985 3.179978 5.591521 11 C 1.865132 2.909165 3.744378 3.664856 4.943630 12 C 1.857300 2.977409 3.262228 4.260136 4.637741 13 C 5.065326 4.924644 6.142101 3.874256 6.473588 14 C 6.006651 5.629523 6.774642 4.389725 6.907842 15 C 5.178864 4.852314 5.905676 3.875314 6.134206 16 C 6.891212 6.198670 7.161511 4.858627 7.032450 17 C 6.182785 5.502495 6.345481 4.400181 6.274115 18 C 6.971534 6.144837 6.965791 4.867036 6.732732 19 H 6.291338 6.047806 7.242431 4.850878 7.438400 20 H 4.790466 4.679343 5.709523 3.978575 6.091976 21 H 7.730017 6.959677 7.868316 5.582034 7.635155 22 H 6.573576 5.820795 6.497983 4.853946 6.345668 23 H 7.856939 6.873868 7.548681 5.594811 7.137604 24 H 2.404857 3.795058 4.206288 4.958587 5.557769 25 H 2.485647 2.978906 2.843747 4.324379 4.118873 26 C 2.686295 4.002610 4.551100 5.007559 5.854248 27 C 2.731504 3.782119 3.930889 5.056870 5.261614 28 H 5.706975 3.880538 3.389501 3.385624 2.146187 29 H 3.045570 2.153928 1.083281 3.388497 2.136437 30 H 2.835996 2.152056 3.384178 1.083669 3.851575 31 H 3.684651 4.800543 5.236254 5.752105 6.454844 32 H 2.975997 4.598529 5.303248 5.523099 6.647750 33 H 3.154376 3.681662 3.516884 4.977881 4.722619 34 H 2.460605 2.793732 3.379396 3.508889 4.418123 35 H 2.464330 3.524453 4.561103 3.928397 5.663893 36 H 5.008561 3.392973 2.142127 3.850730 1.082774 37 H 4.889817 3.398282 3.858935 2.139853 3.385408 38 H 3.684002 4.804180 4.852623 6.104640 6.161002 39 O 4.642012 5.468236 6.772547 5.083938 7.583231 40 H 5.508331 6.222998 7.488629 5.753648 8.216995 41 O 5.642614 6.202254 7.581191 5.464194 8.228875 42 H 5.679926 6.432272 7.816819 5.836325 8.563541 6 7 8 9 10 6 C 0.000000 7 C 1.388001 0.000000 8 O 4.653143 5.845359 0.000000 9 Si 5.197351 6.499580 1.623212 0.000000 10 H 4.502888 5.558460 0.974659 2.249902 0.000000 11 C 4.880154 5.421728 3.425658 5.029337 2.944319 12 C 5.388471 5.544617 4.771177 6.053865 3.866658 13 C 4.385835 5.718340 2.948566 1.857726 3.417260 14 C 4.595542 5.947253 3.788055 2.840838 4.429489 15 C 4.224344 5.397730 3.779138 2.842832 3.924644 16 C 4.670712 5.894803 5.037931 4.141699 5.574313 17 C 4.307092 5.340384 5.032437 4.144003 5.182578 18 C 4.535235 5.600721 5.558042 4.659793 5.892167 19 H 5.139089 6.508396 3.785479 2.956086 4.591179 20 H 4.520151 5.572174 3.768237 2.965013 3.676932 21 H 5.250910 6.415455 5.821267 4.985996 6.431870 22 H 4.660391 5.478747 5.810670 4.988452 5.816831 23 H 5.034772 5.927524 6.610430 5.742692 6.917783 24 H 6.149607 6.402304 4.912654 6.064087 3.966266 25 H 5.255006 5.172610 5.482802 6.654916 4.571778 26 C 6.212638 6.578484 4.585352 6.154664 3.987497 27 C 6.147373 6.237176 5.401882 6.877596 4.628193 28 H 2.147603 1.082508 6.781943 7.316760 6.558768 29 H 3.859291 3.383092 5.791501 6.957076 5.079840 30 H 2.138095 3.380803 2.518469 3.192622 2.457811 31 H 6.875217 7.187519 5.331748 6.934302 4.860792 32 H 6.822143 7.312131 4.453253 5.931609 3.845512 33 H 5.889833 5.788727 5.900360 7.401386 5.186711 34 H 4.512794 4.903904 4.049008 5.617520 3.681773 35 H 5.163675 5.922446 2.824053 4.441642 2.610054 36 H 3.382691 2.145670 7.121871 8.021698 6.609591 37 H 1.082818 2.149752 4.859276 5.128361 4.901412 38 H 7.187742 7.215671 6.278927 7.719524 5.480381 39 O 6.126906 7.306700 2.598245 1.639572 2.708301 40 H 6.679533 7.863224 3.490944 2.257395 3.638820 41 O 6.332161 7.687038 2.602858 1.634117 3.478535 42 H 6.802566 8.123702 2.686945 2.232639 3.558974 11 12 13 14 15 11 C 0.000000 12 C 2.703875 0.000000 13 C 5.963269 6.800786 0.000000 14 C 6.646882 7.814952 1.397737 0.000000 15 C 6.433185 6.735024 1.398387 2.398356 0.000000 16 C 7.639245 8.647041 2.424833 1.388036 2.772621 17 C 7.455086 7.683999 2.426521 2.774545 1.388407 18 C 8.006795 8.590932 2.802067 2.404402 2.403284 19 H 6.640172 8.139397 2.148483 1.083630 3.382931 20 H 6.244372 6.169201 2.153378 3.386045 1.084931 21 H 8.317379 9.510892 3.403284 2.145379 3.855454 22 H 8.010714 7.898747 3.404788 3.857283 2.145832 23 H 8.911426 9.419621 3.884968 3.386194 3.385324 24 H 3.350185 1.091382 6.966872 8.100096 6.861632 25 H 3.545835 1.089222 7.156690 8.163310 6.903342 26 C 1.529138 2.458345 7.264292 8.056020 7.658728 27 C 2.444564 1.532795 7.768354 8.651547 7.900963 28 H 6.460020 6.586849 6.338371 6.404927 5.956181 29 H 3.807423 2.785679 7.020653 7.738853 6.771660 30 H 3.659330 4.591730 2.933953 3.500196 3.204774 31 H 2.180785 3.434666 8.066643 8.746736 8.559263 32 H 2.161504 2.751227 7.248450 8.137431 7.668143 33 H 2.725264 2.163127 8.108045 8.877784 8.222887 34 H 1.091394 3.220890 6.302173 6.817026 6.764985 35 H 1.088962 3.614366 5.552666 6.155425 6.235349 36 H 5.735139 5.191091 7.523411 7.939477 7.116249 37 H 5.634530 6.350098 4.013305 3.943446 3.910842 38 H 3.423852 2.183100 8.699746 9.640166 8.796191 39 O 5.613602 6.006266 2.856806 4.097948 3.218495 40 H 6.558752 6.825665 3.033469 4.221672 3.219881 41 O 5.872007 7.336200 2.786154 3.104538 4.051703 42 H 5.648042 7.297824 3.650035 3.956889 4.901510 16 17 18 19 20 16 C 0.000000 17 C 2.403982 0.000000 18 C 1.388728 1.388342 0.000000 19 H 2.141198 3.858109 3.383576 0.000000 20 H 3.857487 2.138716 3.381493 4.285926 0.000000 21 H 1.082839 3.385692 2.146079 2.464141 4.940323 22 H 3.386153 1.082741 2.146429 4.940846 2.459423 23 H 2.146520 2.145958 1.082917 4.277158 4.274419 24 H 8.996085 7.897928 8.908084 8.441166 6.169044 25 H 8.851326 7.703309 8.645530 8.595362 6.310659 26 C 9.084913 8.735101 9.396534 8.052465 7.319388 27 C 9.545459 8.870648 9.648587 8.818424 7.444829 28 H 6.127848 5.657788 5.752335 6.989279 6.224936 29 H 8.189920 7.282310 7.981328 8.182515 6.457225 30 H 4.192059 3.950012 4.390750 3.901186 3.407023 31 H 9.782807 9.616546 10.186074 8.641908 8.291848 32 H 9.257349 8.847951 9.580419 8.117326 7.249609 33 H 9.670615 9.073214 9.764314 9.048314 7.854153 34 H 7.685860 7.641192 8.067791 6.796263 6.692525 35 H 7.258598 7.328030 7.787207 6.004700 6.143828 36 H 7.985371 7.167124 7.615087 8.483002 7.042246 37 H 3.799721 3.767781 3.713762 4.510080 4.446292 38 H 10.558468 9.793475 10.631741 9.808493 8.261995 39 O 5.234164 4.577436 5.429273 4.403456 2.820265 40 H 5.235095 4.465109 5.334369 4.603772 2.821332 41 O 4.465284 5.170968 5.338141 2.676032 4.396896 42 H 5.327328 6.064260 6.241055 3.409570 5.161119 21 22 23 24 25 21 H 0.000000 22 H 4.281248 0.000000 23 H 2.472748 2.473190 0.000000 24 H 9.916753 8.077705 9.773991 0.000000 25 H 9.723087 7.786688 9.387288 1.749146 0.000000 26 C 9.800763 9.213493 10.310370 2.898592 3.411984 27 C 10.321003 9.182680 10.490053 2.169077 2.210164 28 H 6.525594 5.715690 5.885337 7.445885 6.151254 29 H 8.920738 7.382834 8.577179 3.765186 2.174571 30 H 4.961388 4.590632 5.258284 5.135394 4.859522 31 H 10.424164 10.141318 11.090329 3.901437 4.292708 32 H 10.019419 9.334294 10.546062 2.771005 3.813691 33 H 10.385000 9.371781 10.539642 3.045389 2.436584 34 H 8.274603 8.196771 8.898173 4.078380 3.829780 35 H 7.890785 8.001078 8.741954 4.077033 4.513743 36 H 8.551154 7.139836 7.926659 6.121077 4.517867 37 H 4.278524 4.224151 4.141763 7.053926 6.274132 38 H 11.358040 10.059997 11.478785 2.412485 2.705461 39 O 6.181355 5.170085 6.473982 5.735536 6.584734 40 H 6.181797 4.991776 6.331057 6.508788 7.337274 41 O 5.046628 6.129802 6.379999 7.354893 8.040347 42 H 5.850937 7.012488 7.283810 7.295389 8.098703 26 27 28 29 30 26 C 0.000000 27 C 1.528125 0.000000 28 H 7.619244 7.254219 0.000000 29 H 4.248695 3.319736 4.273469 0.000000 30 H 5.076961 5.388316 4.275145 4.290303 0.000000 31 H 1.091042 2.187276 8.184326 4.897037 5.835611 32 H 1.094039 2.157017 8.378337 5.030140 5.426748 33 H 2.147718 1.093492 6.741085 2.810225 5.480664 34 H 2.170119 2.797554 5.880686 3.490547 3.709406 35 H 2.201072 3.417204 6.934879 4.779486 3.631149 36 H 6.480808 5.712774 2.472944 2.450712 4.934337 37 H 7.047923 7.114931 2.481739 4.942096 2.452681 38 H 2.187993 1.090978 8.214386 4.108157 6.426812 39 O 6.450059 7.007459 8.164540 7.318623 4.197446 40 H 7.390111 7.895016 8.656975 8.063297 4.876177 41 O 6.980263 7.945523 8.444800 8.287829 4.383883 42 H 6.649284 7.748904 8.931855 8.446123 4.784881 31 32 33 34 35 31 H 0.000000 32 H 1.761679 0.000000 33 H 2.474278 3.050845 0.000000 34 H 2.465129 3.063577 2.632329 0.000000 35 H 2.648856 2.464122 3.777617 1.767847 0.000000 36 H 7.010984 7.325962 5.046496 5.147300 6.537733 37 H 7.688737 7.602594 6.895052 5.290605 5.748437 38 H 2.591374 2.488125 1.762193 3.818808 4.302684 39 O 7.344041 6.020714 7.698283 6.389434 5.169864 40 H 8.295826 6.943165 8.587181 7.315530 6.123792 41 O 7.591903 6.705991 8.464270 6.415912 5.048899 42 H 7.170558 6.311494 8.304586 6.238352 4.723997 36 37 38 39 40 36 H 0.000000 37 H 4.283042 0.000000 38 H 6.507045 8.169515 0.000000 39 O 8.604140 6.190293 7.693894 0.000000 40 H 9.226183 6.645562 8.559240 0.959731 0.000000 41 O 9.310716 6.111754 8.772542 2.757350 3.119957 42 H 9.636344 6.672169 8.528642 3.193276 3.673717 41 42 41 O 0.000000 42 H 0.960397 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3449919 0.1785903 0.1314271 Leave Link 202 at Wed Feb 28 21:32:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1946.8092942206 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029380179 Hartrees. Nuclear repulsion after empirical dispersion term = 1946.8063562027 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3685 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 414.472 Ang**2 GePol: Cavity volume = 517.328 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158188476 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1946.7905373551 Hartrees. Leave Link 301 at Wed Feb 28 21:32:46 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43322 LenP2D= 92958. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.40D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 21:32:49 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 21:32:49 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000078 -0.000046 0.000076 Rot= 1.000000 0.000007 0.000007 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46159587373 Leave Link 401 at Wed Feb 28 21:32:57 2018, MaxMem= 3087007744 cpu: 93.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3009. Iteration 1 A*A^-1 deviation from orthogonality is 6.06D-15 for 3627 3343. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2719. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-14 for 1955 1901. E= -1479.02525764403 DIIS: error= 9.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02525764403 IErMin= 1 ErrMin= 9.69D-05 ErrMax= 9.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=6.35D-04 OVMax= 5.87D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 E= -1479.02527027098 Delta-E= -0.000012626946 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02527027098 IErMin= 2 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=1.92D-04 DE=-1.26D-05 OVMax= 1.51D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.10D+00 E= -1479.02527082010 Delta-E= -0.000000549123 Rises=F Damp=F DIIS: error= 7.71D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02527082010 IErMin= 3 ErrMin= 7.71D-06 ErrMax= 7.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.335D+00 0.710D+00 Coeff: -0.449D-01 0.335D+00 0.710D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=5.54D-05 DE=-5.49D-07 OVMax= 4.83D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.90D-07 CP: 1.00D+00 1.10D+00 8.94D-01 E= -1479.02527085799 Delta-E= -0.000000037890 Rises=F Damp=F DIIS: error= 4.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02527085799 IErMin= 4 ErrMin= 4.22D-06 ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 5.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.889D-01 0.354D+00 0.732D+00 Coeff: 0.233D-02-0.889D-01 0.354D+00 0.732D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=3.59D-05 DE=-3.79D-08 OVMax= 2.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.11D+00 1.03D+00 8.10D-01 E= -1479.02527087284 Delta-E= -0.000000014848 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02527087284 IErMin= 5 ErrMin= 4.74D-07 ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.391D-01 0.778D-01 0.219D+00 0.740D+00 Coeff: 0.236D-02-0.391D-01 0.778D-01 0.219D+00 0.740D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=3.84D-06 DE=-1.48D-08 OVMax= 6.87D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.92D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.26D-01 9.43D-01 E= -1479.02527087325 Delta-E= -0.000000000410 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02527087325 IErMin= 6 ErrMin= 3.72D-07 ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 3.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-03-0.610D-02-0.857D-02 0.573D-02 0.305D+00 0.703D+00 Coeff: 0.708D-03-0.610D-02-0.857D-02 0.573D-02 0.305D+00 0.703D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=8.05D-07 DE=-4.10D-10 OVMax= 2.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.37D-01 1.00D+00 CP: 8.93D-01 E= -1479.02527087344 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02527087344 IErMin= 7 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 7.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-05 0.262D-02-0.148D-01-0.276D-01 0.346D-01 0.301D+00 Coeff-Com: 0.704D+00 Coeff: -0.604D-05 0.262D-02-0.148D-01-0.276D-01 0.346D-01 0.301D+00 Coeff: 0.704D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=3.97D-07 DE=-1.86D-10 OVMax= 1.00D-06 Error on total polarization charges = 0.00908 SCF Done: E(RM062X) = -1479.02527087 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0035 KE= 1.473848409932D+03 PE=-7.373395604284D+03 EE= 2.473731386123D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Wed Feb 28 21:45:34 2018, MaxMem= 3087007744 cpu: 9027.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 21:45:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59564026D+02 Leave Link 801 at Wed Feb 28 21:45:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 21:45:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 21:45:35 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 21:45:35 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 21:45:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43322 LenP2D= 92958. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 21:45:57 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 21:45:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 21:50:05 2018, MaxMem= 3087007744 cpu: 2965.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.76037423D-01-3.06124078D-02 2.55037463D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001009039 0.000343298 0.000050808 2 6 0.000484784 0.000220849 0.000034691 3 6 0.000443250 0.000084485 0.000089831 4 6 0.000456803 0.000113425 -0.000045215 5 6 0.000349413 -0.000222494 0.000069187 6 6 0.000358968 -0.000209030 -0.000072466 7 6 0.000305937 -0.000397013 -0.000013626 8 8 -0.001421816 -0.000296760 -0.001119300 9 14 -0.001855695 0.000235297 -0.000661401 10 1 -0.000081319 -0.000042772 -0.000049703 11 6 0.000515288 -0.000029415 0.000422997 12 6 0.000520919 -0.000067038 0.000193855 13 6 -0.000284732 -0.000036899 -0.000109937 14 6 -0.000269716 0.000057473 0.000013563 15 6 -0.000046460 -0.000135380 -0.000159766 16 6 0.000008317 0.000036913 0.000088251 17 6 0.000226071 -0.000152123 -0.000085430 18 6 0.000260764 -0.000071357 0.000044814 19 1 -0.000039893 0.000013260 0.000004714 20 1 -0.000006171 -0.000016325 -0.000021595 21 1 0.000002080 0.000008954 0.000015235 22 1 0.000034256 -0.000019440 -0.000011184 23 1 0.000040184 -0.000007734 0.000008305 24 1 0.000060465 -0.000022443 0.000003000 25 1 0.000031130 0.000008223 0.000017198 26 6 0.000654784 -0.000290519 0.000594335 27 6 0.000580289 -0.000199247 0.000613383 28 1 0.000019509 -0.000056088 -0.000003576 29 1 0.000039587 0.000014467 0.000013031 30 1 0.000042075 0.000021777 -0.000007319 31 1 0.000054016 -0.000029066 0.000070799 32 1 0.000068021 -0.000039462 0.000038405 33 1 0.000035411 -0.000000961 0.000066444 34 1 0.000034736 0.000017139 0.000051760 35 1 0.000049932 -0.000016494 0.000029411 36 1 0.000025567 -0.000029035 0.000009935 37 1 0.000027835 -0.000026552 -0.000011423 38 1 0.000057976 -0.000031675 0.000060639 39 8 -0.000837140 0.000175963 -0.000203772 40 1 -0.000034033 0.000021246 0.000010259 41 8 -0.001750341 0.000971324 -0.000015372 42 1 -0.000170091 0.000101228 -0.000023765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855695 RMS 0.000371799 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 21:50:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 300 Point Number: 56 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.055064 -0.371913 -1.065570 2 6 2.012664 -0.521963 0.758993 3 6 3.134034 -0.601606 1.581472 4 6 0.747409 -0.512370 1.352601 5 6 2.994785 -0.652468 2.962358 6 6 0.607182 -0.575642 2.731013 7 6 1.732923 -0.635986 3.540712 8 8 -0.933664 -0.471177 -1.658363 9 14 -2.199428 0.532708 -1.500649 10 1 -0.042804 -0.077667 -1.696802 11 6 2.057756 -2.140469 -1.657956 12 6 3.821633 -0.093192 -1.566679 13 6 -2.642553 0.999188 0.242102 14 6 -3.560482 0.242554 0.975982 15 6 -2.061726 2.111321 0.859586 16 6 -3.893448 0.588392 2.278354 17 6 -2.392295 2.462432 2.161553 18 6 -3.312212 1.701901 2.870663 19 1 -4.029448 -0.618818 0.515154 20 1 -1.339952 2.712294 0.316493 21 1 -4.611750 -0.005486 2.829617 22 1 -1.934641 3.329031 2.621865 23 1 -3.576450 1.977085 3.884153 24 1 3.798949 0.627585 -2.385874 25 1 4.412986 0.357190 -0.770524 26 6 3.191646 -2.191093 -2.682649 27 6 4.365725 -1.440000 -2.056099 28 1 1.628878 -0.669359 4.617691 29 1 4.128269 -0.618881 1.151709 30 1 -0.137959 -0.448593 0.730995 31 1 3.451654 -3.218219 -2.942996 32 1 2.883363 -1.687086 -3.603442 33 1 4.742664 -2.017156 -1.207256 34 1 2.262816 -2.811614 -0.822100 35 1 1.086248 -2.400168 -2.075768 36 1 3.876980 -0.704443 3.588002 37 1 -0.383102 -0.561608 3.168776 38 1 5.191755 -1.307094 -2.756272 39 8 -1.797402 1.882624 -2.339873 40 1 -2.391968 2.634955 -2.300222 41 8 -3.494007 -0.275885 -2.084240 42 1 -3.326070 -0.881153 -2.810746 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.22717 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. Point Number 57 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 21:50:05 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.056826 -0.371317 -1.065488 2 6 0 2.014878 -0.520947 0.759145 3 6 0 3.136067 -0.601221 1.581858 4 6 0 0.749506 -0.511839 1.352402 5 6 0 2.996408 -0.653505 2.962657 6 6 0 0.608845 -0.576604 2.730699 7 6 0 1.734356 -0.637829 3.540645 8 8 0 -0.938551 -0.472166 -1.662201 9 14 0 -2.203098 0.533195 -1.501957 10 1 0 -0.047236 -0.080001 -1.699485 11 6 0 2.060133 -2.140623 -1.656011 12 6 0 3.823979 -0.093470 -1.565807 13 6 0 -2.643867 0.999014 0.241592 14 6 0 -3.561723 0.242817 0.976041 15 6 0 -2.061920 2.110682 0.858845 16 6 0 -3.893402 0.588559 2.278762 17 6 0 -2.391225 2.461714 2.161159 18 6 0 -3.310989 1.701567 2.870867 19 1 0 -4.031657 -0.618118 0.515393 20 1 0 -1.340263 2.711381 0.315296 21 1 0 -4.611636 -0.004995 2.830460 22 1 0 -1.932710 3.327965 2.621267 23 1 0 -3.574228 1.976670 3.884639 24 1 0 3.802172 0.626378 -2.385836 25 1 0 4.414630 0.357759 -0.769602 26 6 0 3.194714 -2.192463 -2.679861 27 6 0 4.368402 -1.440891 -2.053217 28 1 0 1.629982 -0.672462 4.617552 29 1 0 4.130431 -0.618090 1.152380 30 1 0 -0.135714 -0.447383 0.730568 31 1 0 3.454721 -3.219893 -2.939017 32 1 0 2.887155 -1.689308 -3.601365 33 1 0 4.744622 -2.017169 -1.203463 34 1 0 2.264696 -2.810729 -0.819198 35 1 0 1.088989 -2.401099 -2.074221 36 1 0 3.878412 -0.706056 3.588523 37 1 0 -0.381565 -0.563057 3.168189 38 1 0 5.194989 -1.308813 -2.752895 39 8 0 -1.800326 1.883242 -2.340597 40 1 0 -2.393988 2.636225 -2.299706 41 8 0 -3.500054 -0.272498 -2.084276 42 1 0 -3.335226 -0.876200 -2.812786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831239 0.000000 3 C 2.868111 1.392970 0.000000 4 C 2.752277 1.397571 2.399233 0.000000 5 C 4.145889 2.415872 1.388828 2.767952 0.000000 6 C 4.068148 2.422199 2.776201 1.386968 2.400037 7 C 4.625092 2.798052 2.408938 2.402959 1.388198 8 O 3.055899 3.819429 5.209903 3.455277 6.075038 9 Si 4.376711 4.900523 6.269251 4.237609 6.955279 10 H 2.216731 3.239076 4.601338 3.183598 5.597164 11 C 1.865253 2.908329 3.743153 3.663500 4.941682 12 C 1.857512 2.976741 3.261722 4.259503 4.637402 13 C 5.067818 4.927682 6.145299 3.877055 6.476706 14 C 6.009417 5.632837 6.777891 4.392931 6.910797 15 C 5.179522 4.853420 5.907304 3.876251 6.136240 16 C 6.892792 6.200646 7.163427 4.860618 7.034196 17 C 6.182433 5.502332 6.345717 4.400033 6.274837 18 C 6.971742 6.145226 6.966270 4.867496 6.733354 19 H 6.295215 6.052227 7.246649 4.855039 7.442047 20 H 4.790596 4.679948 5.710958 3.978928 6.094070 21 H 7.731817 6.961842 7.870286 5.584209 7.636778 22 H 6.572158 5.819371 6.497029 4.852669 6.345460 23 H 7.856563 6.873493 7.548271 5.594602 7.137306 24 H 2.405192 3.794955 4.206340 4.958703 5.558213 25 H 2.485627 2.977919 2.843191 4.323453 4.118709 26 C 2.686552 4.001593 4.549477 5.006265 5.851985 27 C 2.731845 3.780840 3.929054 5.055471 5.259404 28 H 5.706998 3.880516 3.389514 3.385593 2.146196 29 H 3.046255 2.153981 1.083280 3.388503 2.136437 30 H 2.835284 2.152040 3.384216 1.083719 3.851610 31 H 3.684916 4.799360 5.234243 5.750480 6.451833 32 H 2.976108 4.597824 5.302046 5.522299 6.646142 33 H 3.154697 3.679948 3.514310 4.975885 4.719363 34 H 2.460609 2.792254 3.377320 3.506644 4.414912 35 H 2.464602 3.524231 4.560374 3.927633 5.662373 36 H 5.008996 3.392993 2.142141 3.850716 1.082774 37 H 4.889431 3.398265 3.858969 2.139866 3.385429 38 H 3.684333 4.802943 4.850766 6.103356 6.158792 39 O 4.646134 5.472139 6.776886 5.086875 7.587374 40 H 5.511655 6.225945 7.491936 5.755844 8.220167 41 O 5.650364 6.209770 7.588591 5.470539 8.235334 42 H 5.690535 6.442710 7.827270 5.845219 8.572918 6 7 8 9 10 6 C 0.000000 7 C 1.387997 0.000000 8 O 4.658638 5.851622 0.000000 9 Si 5.201351 6.504051 1.623425 0.000000 10 H 4.505950 5.562752 0.974487 2.250059 0.000000 11 C 4.878075 5.419387 3.431602 5.034697 2.947721 12 C 5.387993 5.544250 4.778535 6.059905 3.873547 13 C 4.388435 5.721175 2.949051 1.857749 3.416803 14 C 4.598251 5.949889 3.788476 2.840890 4.428800 15 C 4.225911 5.399822 3.780044 2.842848 3.924677 16 C 4.672481 5.896442 5.038597 4.141742 5.573725 17 C 4.307687 5.341401 5.033487 4.144032 5.182584 18 C 4.535946 5.601507 5.558982 4.659840 5.891874 19 H 5.142331 6.511486 3.785568 2.956155 4.590302 20 H 4.521508 5.574349 3.769196 2.965028 3.677373 21 H 5.252629 6.416888 5.821839 4.986036 6.431157 22 H 4.660165 5.479065 5.811837 4.988470 5.817056 23 H 5.034768 5.927478 6.611431 5.742738 6.917515 24 H 6.150076 6.402911 4.919848 6.070683 3.973411 25 H 5.254440 5.172359 5.490178 6.660439 4.578708 26 C 6.210626 6.576035 4.591180 6.160604 3.991726 27 C 6.145495 6.234934 5.408796 6.883714 4.634114 28 H 2.147586 1.082507 6.787693 7.320827 6.562700 29 H 3.859323 3.383101 5.799805 6.963085 5.086804 30 H 2.138127 3.380823 2.523986 3.196839 2.459260 31 H 6.872530 7.184200 5.336769 6.939864 4.864059 32 H 6.820839 7.310463 4.458455 5.937820 3.849372 33 H 5.887064 5.785400 5.907278 7.407042 5.192357 34 H 4.509427 4.900101 4.054667 5.622203 3.684673 35 H 5.162032 5.920501 2.828685 4.446954 2.611308 36 H 3.382704 2.145676 7.129371 8.027048 6.615564 37 H 1.082817 2.149752 4.863246 5.131278 4.902996 38 H 7.186004 7.213518 6.285691 7.725900 5.486400 39 O 6.129680 7.310183 2.598235 1.639563 2.708997 40 H 6.681634 7.865898 3.490960 2.257338 3.639421 41 O 6.337154 7.692350 2.603711 1.634115 3.479521 42 H 6.809969 8.131640 2.689078 2.233020 3.561496 11 12 13 14 15 11 C 0.000000 12 C 2.703725 0.000000 13 C 5.965386 6.803914 0.000000 14 C 6.649342 7.818099 1.397751 0.000000 15 C 6.433460 6.736545 1.398380 2.398346 0.000000 16 C 7.640382 8.648921 2.424844 1.388031 2.772606 17 C 7.454320 7.684270 2.426532 2.774540 1.388412 18 C 8.006497 8.591508 2.802092 2.404410 2.403285 19 H 6.644014 8.143567 2.148499 1.083625 3.382924 20 H 6.244252 6.170505 2.153373 3.386041 1.084930 21 H 8.318764 9.512865 3.403291 2.145368 3.855439 22 H 8.008955 7.897929 3.404792 3.857278 2.145835 23 H 8.910495 9.419465 3.884994 3.386199 3.385331 24 H 3.350171 1.091377 6.970915 8.104091 6.864306 25 H 3.545602 1.089228 7.159337 8.165947 6.904367 26 C 1.529128 2.458224 7.267010 8.058886 7.659745 27 C 2.444485 1.532810 7.771177 8.654372 7.902077 28 H 6.457408 6.586561 6.341029 6.407194 5.958516 29 H 3.806744 2.785261 7.023935 7.742189 6.773298 30 H 3.658492 4.591053 2.936323 3.503451 3.204750 31 H 2.180781 3.434615 8.068967 8.749201 8.559913 32 H 2.161493 2.750970 7.251730 8.140871 7.669859 33 H 2.725165 2.163214 8.110199 8.879930 8.223216 34 H 1.091395 3.220603 6.303444 6.818665 6.764298 35 H 1.088975 3.614389 5.554995 6.158206 6.235965 36 H 5.733171 5.190890 7.526575 7.942357 7.118475 37 H 5.632362 6.349633 4.015351 3.945675 3.912230 38 H 3.423797 2.183095 8.702912 9.643263 8.797746 39 O 5.618121 6.011697 2.856767 4.097999 3.218165 40 H 6.562911 6.830297 3.033330 4.221673 3.219147 41 O 5.881239 7.344544 2.785582 3.104012 4.050894 42 H 5.660989 7.309025 3.650155 3.957109 4.901393 16 17 18 19 20 16 C 0.000000 17 C 2.403970 0.000000 18 C 1.388733 1.388335 0.000000 19 H 2.141180 3.858099 3.383572 0.000000 20 H 3.857472 2.138707 3.381483 4.285931 0.000000 21 H 1.082839 3.385683 2.146083 2.464109 4.940307 22 H 3.386144 1.082740 2.146421 4.940836 2.459405 23 H 2.146524 2.145961 1.082917 4.277147 4.274414 24 H 8.998987 7.899481 8.909883 8.445993 6.171547 25 H 8.852637 7.702964 8.645463 8.599031 6.311524 26 C 9.086441 8.734962 9.396713 8.056591 7.320155 27 C 9.546838 8.870392 9.648559 8.822455 7.445809 28 H 6.129265 5.659243 5.753270 6.991768 6.227532 29 H 8.191863 7.282501 7.981775 8.186907 6.458682 30 H 4.194079 3.949274 4.391041 3.905614 3.406050 31 H 9.783886 9.616004 10.185791 8.645695 8.292311 32 H 9.259617 8.848670 9.581483 8.121891 7.251024 33 H 9.671152 9.072012 9.763301 9.051790 7.854403 34 H 7.686006 7.639293 8.066329 6.799467 6.691525 35 H 7.260215 7.327843 7.787526 6.008838 6.143981 36 H 7.987026 7.168018 7.615718 8.486522 7.044676 37 H 3.801355 3.768565 3.714626 4.512597 4.447476 38 H 10.560134 9.793643 10.632062 9.812735 8.263490 39 O 5.234084 4.577073 5.429039 4.403671 2.819794 40 H 5.234839 4.464278 5.333789 4.604073 2.820322 41 O 4.464554 5.170023 5.337240 2.675880 4.396155 42 H 5.327376 6.064070 6.240944 3.410044 5.160961 21 22 23 24 25 21 H 0.000000 22 H 4.281242 0.000000 23 H 2.472753 2.473194 0.000000 24 H 9.919706 8.078276 9.775144 0.000000 25 H 9.724481 7.785169 9.386410 1.749135 0.000000 26 C 9.802437 9.212360 10.309845 2.898503 3.411878 27 C 10.322460 9.181329 10.489196 2.169067 2.210191 28 H 6.526638 5.716760 5.885479 7.446666 6.151183 29 H 8.922756 7.381779 8.576700 3.765027 2.174182 30 H 4.963782 4.588812 5.258096 5.135357 4.858436 31 H 10.425380 10.139804 11.089304 3.901350 4.292712 32 H 10.021834 9.334093 10.546522 2.770771 3.813469 33 H 10.385613 9.369408 10.537685 3.045416 2.436681 34 H 8.275029 8.193814 8.895972 4.078222 3.829359 35 H 7.892676 8.000028 8.741765 4.077264 4.513670 36 H 8.552606 7.139891 7.926320 6.121614 4.518018 37 H 4.280070 4.224362 4.142054 7.054474 6.273563 38 H 11.359740 10.059097 11.478259 2.412392 2.705526 39 O 6.181322 5.169608 6.473718 5.741928 6.589446 40 H 6.181635 4.990717 6.330411 6.514545 7.340974 41 O 5.045970 6.128789 6.379045 7.363520 8.047846 42 H 5.851022 7.012204 7.283646 7.306332 8.109102 26 27 28 29 30 26 C 0.000000 27 C 1.528099 0.000000 28 H 7.616497 7.251799 0.000000 29 H 4.247386 3.318054 4.273478 0.000000 30 H 5.076227 5.387354 4.275159 4.290345 0.000000 31 H 1.091044 2.187305 8.180514 4.895457 5.834714 32 H 1.094041 2.156981 8.376458 5.029049 5.426395 33 H 2.147718 1.093489 6.737466 2.807963 5.479269 34 H 2.170081 2.797291 5.876504 3.489378 3.707985 35 H 2.201001 3.417161 6.932581 4.779168 3.630942 36 H 6.478386 5.710455 2.472947 2.450723 4.934372 37 H 7.045880 7.113076 2.481722 4.942127 2.452717 38 H 2.187983 1.090981 8.212046 4.106282 6.425961 39 O 6.455764 7.013248 8.167893 7.323348 4.199381 40 H 7.395561 7.900224 8.659573 8.066938 4.877601 41 O 6.990057 7.954791 8.449363 8.295763 4.390070 42 H 6.662607 7.761553 8.938945 8.457257 4.793341 31 32 33 34 35 31 H 0.000000 32 H 1.761683 0.000000 33 H 2.474376 3.050838 0.000000 34 H 2.465199 3.063575 2.632001 0.000000 35 H 2.648581 2.464187 3.777470 1.767814 0.000000 36 H 7.007686 7.324197 5.043062 5.144097 6.536109 37 H 7.685950 7.601305 6.892284 5.287153 5.746633 38 H 2.591409 2.488128 1.762196 3.818580 4.302665 39 O 7.349531 6.027033 7.703417 6.393154 5.174425 40 H 8.301218 6.949461 8.591599 7.318780 6.128343 41 O 7.601750 6.716051 8.473157 6.424592 5.058691 42 H 7.184164 6.324636 8.317192 6.251074 4.737560 36 37 38 39 40 36 H 0.000000 37 H 4.283052 0.000000 38 H 6.504634 8.167824 0.000000 39 O 8.608541 6.192252 7.700236 0.000000 40 H 9.229576 6.647039 8.565120 0.959734 0.000000 41 O 9.317209 6.115373 8.782071 2.757171 3.119369 42 H 9.645843 6.677892 8.541388 3.192711 3.672371 41 42 41 O 0.000000 42 H 0.960391 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3448719 0.1784164 0.1313154 Leave Link 202 at Wed Feb 28 21:50:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1946.3385642140 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029365437 Hartrees. Nuclear repulsion after empirical dispersion term = 1946.3356276703 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3685 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 414.577 Ang**2 GePol: Cavity volume = 517.454 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158197704 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1946.3198078999 Hartrees. Leave Link 301 at Wed Feb 28 21:50:06 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43312 LenP2D= 92934. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.40D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 21:50:09 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 21:50:09 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000079 -0.000046 0.000076 Rot= 1.000000 0.000007 0.000007 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46168940720 Leave Link 401 at Wed Feb 28 21:50:17 2018, MaxMem= 3087007744 cpu: 93.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 6.13D-15 for 2674 665. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-14 for 1953 1899. E= -1479.02537438091 DIIS: error= 9.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02537438091 IErMin= 1 ErrMin= 9.96D-05 ErrMax= 9.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=6.21D-04 OVMax= 5.79D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 E= -1479.02538701702 Delta-E= -0.000012636111 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02538701702 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.88D-04 DE=-1.26D-05 OVMax= 1.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 1.10D+00 E= -1479.02538757016 Delta-E= -0.000000553136 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02538757016 IErMin= 3 ErrMin= 7.72D-06 ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-01 0.327D+00 0.717D+00 Coeff: -0.442D-01 0.327D+00 0.717D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=5.47D-05 DE=-5.53D-07 OVMax= 4.83D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.87D-07 CP: 1.00D+00 1.10D+00 8.95D-01 E= -1479.02538760686 Delta-E= -0.000000036701 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02538760686 IErMin= 4 ErrMin= 4.34D-06 ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 5.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.893D-01 0.359D+00 0.727D+00 Coeff: 0.237D-02-0.893D-01 0.359D+00 0.727D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=3.58D-05 DE=-3.67D-08 OVMax= 2.19D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.11D+00 1.03D+00 8.06D-01 E= -1479.02538762155 Delta-E= -0.000000014684 Rises=F Damp=F DIIS: error= 4.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02538762155 IErMin= 5 ErrMin= 4.56D-07 ErrMax= 4.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.390D-01 0.784D-01 0.216D+00 0.742D+00 Coeff: 0.237D-02-0.390D-01 0.784D-01 0.216D+00 0.742D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=3.77D-06 DE=-1.47D-08 OVMax= 6.81D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.23D-01 9.45D-01 E= -1479.02538762199 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02538762199 IErMin= 6 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-11 BMatP= 3.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-03-0.587D-02-0.926D-02 0.442D-02 0.303D+00 0.707D+00 Coeff: 0.696D-03-0.587D-02-0.926D-02 0.442D-02 0.303D+00 0.707D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=7.76D-07 DE=-4.47D-10 OVMax= 2.77D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.11D+00 1.05D+00 8.33D-01 1.00D+00 CP: 8.94D-01 E= -1479.02538762205 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02538762205 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-12 BMatP= 7.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04 0.266D-02-0.150D-01-0.275D-01 0.338D-01 0.300D+00 Coeff-Com: 0.706D+00 Coeff: -0.108D-04 0.266D-02-0.150D-01-0.275D-01 0.338D-01 0.300D+00 Coeff: 0.706D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.68D-09 MaxDP=3.89D-07 DE=-5.41D-11 OVMax= 1.01D-06 Error on total polarization charges = 0.00907 SCF Done: E(RM062X) = -1479.02538762 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0035 KE= 1.473846061261D+03 PE=-7.372449513567D+03 EE= 2.473258256784D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Wed Feb 28 22:02:58 2018, MaxMem= 3087007744 cpu: 9064.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 22:02:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59786605D+02 Leave Link 801 at Wed Feb 28 22:02:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 22:02:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 22:02:59 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 22:02:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 22:02:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43312 LenP2D= 92934. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 22:03:21 2018, MaxMem= 3087007744 cpu: 263.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 22:03:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 22:07:29 2018, MaxMem= 3087007744 cpu: 2973.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.75022532D-01-3.06680441D-02 2.55731769D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000934583 0.000310448 0.000039055 2 6 0.000457231 0.000211453 0.000030489 3 6 0.000422616 0.000078929 0.000076544 4 6 0.000434331 0.000112128 -0.000037540 5 6 0.000341456 -0.000219585 0.000056910 6 6 0.000349574 -0.000200458 -0.000063084 7 6 0.000303454 -0.000387917 -0.000014348 8 8 -0.001360849 -0.000262021 -0.001058975 9 14 -0.001787937 0.000241572 -0.000640850 10 1 -0.000078157 -0.000039410 -0.000047150 11 6 0.000496489 -0.000036963 0.000405091 12 6 0.000479512 -0.000051446 0.000176711 13 6 -0.000274127 -0.000036877 -0.000107516 14 6 -0.000259106 0.000054460 0.000012307 15 6 -0.000036921 -0.000136842 -0.000154711 16 6 0.000012126 0.000034746 0.000084750 17 6 0.000229727 -0.000153522 -0.000082505 18 6 0.000259442 -0.000071822 0.000042362 19 1 -0.000038622 0.000012910 0.000004509 20 1 -0.000005187 -0.000016472 -0.000020944 21 1 0.000002258 0.000008753 0.000014716 22 1 0.000034378 -0.000019622 -0.000010773 23 1 0.000039509 -0.000007660 0.000007881 24 1 0.000055113 -0.000022473 0.000000679 25 1 0.000027260 0.000011648 0.000014509 26 6 0.000650103 -0.000292475 0.000591390 27 6 0.000560313 -0.000179474 0.000614014 28 1 0.000020138 -0.000054824 -0.000003588 29 1 0.000037529 0.000013718 0.000011086 30 1 0.000039936 0.000021538 -0.000005542 31 1 0.000054939 -0.000028973 0.000071798 32 1 0.000068088 -0.000040952 0.000037635 33 1 0.000033633 0.000001984 0.000067037 34 1 0.000031933 0.000016072 0.000049990 35 1 0.000048901 -0.000016637 0.000026721 36 1 0.000025394 -0.000028653 0.000008212 37 1 0.000027357 -0.000025346 -0.000009889 38 1 0.000056582 -0.000029673 0.000061258 39 8 -0.000824354 0.000178364 -0.000205917 40 1 -0.000035320 0.000020515 0.000008314 41 8 -0.001671384 0.000933117 -0.000027051 42 1 -0.000161939 0.000097744 -0.000023584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787937 RMS 0.000356955 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 22:07:29 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 300 Point Number: 57 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.056826 -0.371317 -1.065488 2 6 2.014878 -0.520947 0.759145 3 6 3.136067 -0.601221 1.581858 4 6 0.749506 -0.511839 1.352402 5 6 2.996408 -0.653505 2.962657 6 6 0.608845 -0.576604 2.730699 7 6 1.734356 -0.637829 3.540645 8 8 -0.938551 -0.472166 -1.662201 9 14 -2.203098 0.533195 -1.501957 10 1 -0.047236 -0.080001 -1.699485 11 6 2.060133 -2.140623 -1.656011 12 6 3.823979 -0.093470 -1.565807 13 6 -2.643867 0.999014 0.241592 14 6 -3.561723 0.242817 0.976041 15 6 -2.061920 2.110682 0.858845 16 6 -3.893402 0.588559 2.278762 17 6 -2.391225 2.461714 2.161159 18 6 -3.310989 1.701567 2.870867 19 1 -4.031657 -0.618118 0.515393 20 1 -1.340263 2.711381 0.315296 21 1 -4.611636 -0.004995 2.830460 22 1 -1.932710 3.327965 2.621267 23 1 -3.574228 1.976670 3.884639 24 1 3.802172 0.626378 -2.385836 25 1 4.414630 0.357759 -0.769602 26 6 3.194714 -2.192463 -2.679861 27 6 4.368402 -1.440891 -2.053217 28 1 1.629982 -0.672462 4.617552 29 1 4.130431 -0.618090 1.152380 30 1 -0.135714 -0.447383 0.730568 31 1 3.454721 -3.219893 -2.939017 32 1 2.887155 -1.689308 -3.601365 33 1 4.744622 -2.017169 -1.203463 34 1 2.264696 -2.810729 -0.819198 35 1 1.088989 -2.401099 -2.074221 36 1 3.878412 -0.706056 3.588523 37 1 -0.381565 -0.563057 3.168189 38 1 5.194989 -1.308813 -2.752895 39 8 -1.800326 1.883242 -2.340597 40 1 -2.393988 2.636225 -2.299706 41 8 -3.500054 -0.272498 -2.084276 42 1 -3.335226 -0.876200 -2.812786 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.33868 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. Point Number 58 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 22:07:30 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.058519 -0.370758 -1.065425 2 6 0 2.017046 -0.519938 0.759284 3 6 0 3.138081 -0.600850 1.582195 4 6 0 0.751576 -0.511295 1.352234 5 6 0 2.998056 -0.654569 2.962908 6 6 0 0.610528 -0.577561 2.730418 7 6 0 1.735833 -0.639698 3.540572 8 8 0 -0.943412 -0.473071 -1.665975 9 14 0 -2.206772 0.533713 -1.503275 10 1 0 -0.051647 -0.082236 -1.702130 11 6 0 2.062512 -2.140818 -1.654074 12 6 0 3.826220 -0.093685 -1.564980 13 6 0 -2.645182 0.998837 0.241073 14 6 0 -3.562962 0.243078 0.976094 15 6 0 -2.062078 2.110013 0.858100 16 6 0 -3.893335 0.588723 2.279168 17 6 0 -2.390097 2.460962 2.160766 18 6 0 -3.309723 1.701217 2.871069 19 1 0 -4.033882 -0.617409 0.515627 20 1 0 -1.340531 2.710427 0.314091 21 1 0 -4.611507 -0.004499 2.831307 22 1 0 -1.930697 3.326850 2.620674 23 1 0 -3.571956 1.976239 3.885124 24 1 0 3.805217 0.625130 -2.385930 25 1 0 4.416126 0.358545 -0.768783 26 6 0 3.197878 -2.193894 -2.676979 27 6 0 4.371088 -1.441722 -2.050221 28 1 0 1.631167 -0.675609 4.617408 29 1 0 4.132558 -0.617313 1.152968 30 1 0 -0.133516 -0.446142 0.730209 31 1 0 3.457961 -3.221635 -2.934833 32 1 0 2.891090 -1.691692 -3.599262 33 1 0 4.746563 -2.017025 -1.199482 34 1 0 2.266495 -2.809873 -0.816278 35 1 0 1.091773 -2.402076 -2.072768 36 1 0 3.879890 -0.707709 3.588965 37 1 0 -0.379994 -0.564493 3.167667 38 1 0 5.198272 -1.310487 -2.749357 39 8 0 -1.803316 1.883894 -2.341353 40 1 0 -2.396135 2.637479 -2.299279 41 8 0 -3.506051 -0.269122 -2.084357 42 1 0 -3.344274 -0.871239 -2.814852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831266 0.000000 3 C 2.868499 1.393000 0.000000 4 C 2.751895 1.397526 2.399231 0.000000 5 C 4.146172 2.415878 1.388834 2.767937 0.000000 6 C 4.067907 2.422186 2.776235 1.386967 2.400057 7 C 4.625113 2.798033 2.408952 2.402931 1.388209 8 O 3.063123 3.827321 5.217808 3.461795 6.082325 9 Si 4.382065 4.906118 6.274936 4.242381 6.960535 10 H 2.222936 3.244940 4.607615 3.187224 5.602753 11 C 1.865378 2.907510 3.741896 3.662211 4.939706 12 C 1.857711 2.976072 3.261206 4.258869 4.637048 13 C 5.070260 4.930678 6.148474 3.879837 6.479836 14 C 6.012125 5.636106 6.781117 4.396111 6.913766 15 C 5.180106 4.854447 5.908869 3.877121 6.138248 16 C 6.894308 6.202563 7.165310 4.862555 7.035947 17 C 6.182001 5.502075 6.345879 4.399788 6.275521 18 C 6.971879 6.145538 6.966698 4.867876 6.733962 19 H 6.299041 6.056617 7.250855 4.859195 7.445719 20 H 4.790649 4.680468 5.712321 3.979214 6.096128 21 H 7.733558 6.963956 7.872231 5.586337 7.638414 22 H 6.570653 5.817837 6.495981 4.851276 6.345189 23 H 7.856118 6.873043 7.547812 5.594308 7.136995 24 H 2.405511 3.794879 4.206437 4.958836 5.558705 25 H 2.485596 2.976963 2.842699 4.322530 4.118597 26 C 2.686832 4.000549 4.547739 5.005007 5.849597 27 C 2.732171 3.779486 3.927063 5.054034 5.257023 28 H 5.707027 3.880498 3.389527 3.385564 2.146206 29 H 3.046915 2.154033 1.083278 3.388508 2.136437 30 H 2.834608 2.152025 3.384252 1.083765 3.851641 31 H 3.685189 4.798114 5.232053 5.748861 6.448619 32 H 2.976301 4.597160 5.300796 5.521609 6.644482 33 H 3.154956 3.678083 3.511481 4.973771 4.715830 34 H 2.460611 2.790774 3.375221 3.504409 4.411662 35 H 2.464871 3.524073 4.559666 3.927012 5.660895 36 H 5.009419 3.393014 2.142155 3.850701 1.082775 37 H 4.889064 3.398249 3.859001 2.139878 3.385448 38 H 3.684666 4.801638 4.848744 6.102037 6.156391 39 O 4.650293 5.476087 6.781267 5.089891 7.591585 40 H 5.515055 6.228985 7.495342 5.758159 8.223472 41 O 5.658003 6.217218 7.595929 5.476877 8.241776 42 H 5.700978 6.453031 7.837605 5.854071 8.582227 6 7 8 9 10 6 C 0.000000 7 C 1.387993 0.000000 8 O 4.664109 5.857837 0.000000 9 Si 5.205408 6.508566 1.623627 0.000000 10 H 4.509025 5.567026 0.974322 2.250222 0.000000 11 C 4.876043 5.417050 3.437602 5.040104 2.951227 12 C 5.387509 5.543872 4.785763 6.065841 3.880309 13 C 4.391072 5.724053 2.949469 1.857766 3.416310 14 C 4.600991 5.952568 3.788858 2.840949 4.428097 15 C 4.227463 5.401916 3.780832 2.842842 3.924610 16 C 4.674252 5.898109 5.039207 4.141787 5.573104 17 C 4.308233 5.342402 5.034421 4.144043 5.182486 18 C 4.536627 5.602299 5.559831 4.659877 5.891512 19 H 5.145623 6.514630 3.785660 2.956244 4.589450 20 H 4.522846 5.576517 3.770017 2.965009 3.677681 21 H 5.254354 6.418354 5.822373 4.986083 6.430429 22 H 4.659860 5.479339 5.812873 4.988465 5.817158 23 H 5.034721 5.927434 6.612342 5.742774 6.917174 24 H 6.150571 6.403559 4.926851 6.077126 3.980371 25 H 5.253882 5.172138 5.497380 6.665804 4.585458 26 C 6.208611 6.573511 4.597134 6.166658 3.996104 27 C 6.143541 6.232558 5.415703 6.889829 4.640038 28 H 2.147568 1.082506 6.793407 7.324957 6.566622 29 H 3.859355 3.383112 5.807987 6.969046 5.093669 30 H 2.138155 3.380839 2.529496 3.201087 2.460773 31 H 6.869793 7.180738 5.341974 6.945588 4.867518 32 H 6.819611 7.308800 4.463860 5.944223 3.853461 33 H 5.884127 5.781837 5.914155 7.412654 5.197970 34 H 4.506051 4.896264 4.060312 5.626869 3.687618 35 H 5.160528 5.918647 2.833464 4.452368 2.612746 36 H 3.382716 2.145681 7.136785 8.032403 6.621472 37 H 1.082816 2.149752 4.867227 5.134285 4.904621 38 H 7.184184 7.211217 6.292477 7.732301 5.492444 39 O 6.132558 7.313764 2.598241 1.639555 2.709726 40 H 6.683887 7.868730 3.490988 2.257280 3.640063 41 O 6.342193 7.697695 2.604564 1.634113 3.480507 42 H 6.817384 8.139565 2.691207 2.233391 3.563996 11 12 13 14 15 11 C 0.000000 12 C 2.703582 0.000000 13 C 5.967529 6.806943 0.000000 14 C 6.651820 7.821156 1.397765 0.000000 15 C 6.433726 6.737926 1.398373 2.398337 0.000000 16 C 7.641525 8.650704 2.424853 1.388026 2.772591 17 C 7.453530 7.684399 2.426541 2.774539 1.388416 18 C 8.006190 8.591967 2.802112 2.404418 2.403285 19 H 6.647887 8.147663 2.148516 1.083622 3.382918 20 H 6.244114 6.171651 2.153367 3.386039 1.084930 21 H 8.320159 9.514753 3.403297 2.145356 3.855424 22 H 8.007158 7.896952 3.404796 3.857276 2.145837 23 H 8.909552 9.419195 3.885014 3.386204 3.385336 24 H 3.350090 1.091373 6.974844 8.107974 6.866859 25 H 3.545427 1.089234 7.161833 8.168462 6.905180 26 C 1.529120 2.458096 7.269794 8.061807 7.660779 27 C 2.444419 1.532822 7.773956 8.657152 7.903086 28 H 6.454795 6.586260 6.343755 6.409534 5.960884 29 H 3.806000 2.784828 7.027179 7.745488 6.774862 30 H 3.657769 4.590384 2.938653 3.506648 3.204627 31 H 2.180776 3.434557 8.071376 8.751739 8.560586 32 H 2.161484 2.750709 7.255165 8.144447 7.671695 33 H 2.725088 2.163298 8.112245 8.881971 8.223362 34 H 1.091396 3.220399 6.304668 6.820241 6.763532 35 H 1.088989 3.614377 5.557419 6.161085 6.236643 36 H 5.731154 5.190670 7.529757 7.945258 7.120685 37 H 5.630260 6.349161 4.017466 3.947968 3.913629 38 H 3.423753 2.183090 8.706056 9.646335 8.799218 39 O 5.622748 6.017080 2.856745 4.098059 3.217855 40 H 6.567187 6.834921 3.033243 4.221695 3.218518 41 O 5.890440 7.352736 2.785039 3.103539 4.050111 42 H 5.673851 7.320024 3.650286 3.957373 4.901272 16 17 18 19 20 16 C 0.000000 17 C 2.403960 0.000000 18 C 1.388738 1.388328 0.000000 19 H 2.141164 3.858093 3.383570 0.000000 20 H 3.857456 2.138698 3.381473 4.285937 0.000000 21 H 1.082839 3.385674 2.146087 2.464079 4.940292 22 H 3.386136 1.082740 2.146414 4.940829 2.459390 23 H 2.146528 2.145963 1.082918 4.277137 4.274408 24 H 9.001787 7.900926 8.911587 8.450705 6.173921 25 H 8.853820 7.702408 8.645232 8.602606 6.312137 26 C 9.087995 8.734811 9.396893 8.060793 7.320931 27 C 9.548141 8.870004 9.648421 8.826471 7.446671 28 H 6.130744 5.660718 5.754250 6.994339 6.230150 29 H 8.193766 7.282613 7.982168 8.191273 6.460052 30 H 4.196005 3.948405 4.391210 3.910017 3.404992 31 H 9.784997 9.615446 10.185505 8.649588 8.292792 32 H 9.262001 8.849485 9.582646 8.126601 7.252559 33 H 9.671544 9.070587 9.762093 9.055205 7.854453 34 H 7.686075 7.637299 8.064780 6.802619 6.690448 35 H 7.261923 7.327712 7.787921 6.013083 6.144176 36 H 7.988700 7.168888 7.616353 8.490074 7.047075 37 H 3.803013 3.769316 3.715472 4.515199 4.448667 38 H 10.561741 9.793695 10.632287 9.816983 8.264890 39 O 5.234011 4.576723 5.428810 4.403894 2.819346 40 H 5.234614 4.463540 5.333266 4.604369 2.819454 41 O 4.463882 5.169118 5.336387 2.675785 4.395423 42 H 5.327476 6.063892 6.240867 3.410584 5.160775 21 22 23 24 25 21 H 0.000000 22 H 4.281237 0.000000 23 H 2.472756 2.473199 0.000000 24 H 9.922562 8.078743 9.776211 0.000000 25 H 9.725771 7.783406 9.385374 1.749126 0.000000 26 C 9.804140 9.211190 10.309310 2.898356 3.411787 27 C 10.323853 9.179817 10.488219 2.169053 2.210221 28 H 6.527750 5.717823 5.885663 7.447494 6.151141 29 H 8.924743 7.380626 8.576172 3.764919 2.173899 30 H 4.966092 4.586849 5.257784 5.135325 4.857339 31 H 10.426631 10.138241 11.088257 3.901216 4.292731 32 H 10.024361 9.333970 10.547072 2.770464 3.813243 33 H 10.386097 9.366771 10.535518 3.045452 2.436806 34 H 8.275380 8.190752 8.893681 4.078078 3.829105 35 H 7.894665 7.999020 8.741653 4.077356 4.513616 36 H 8.554085 7.139900 7.925989 6.122206 4.518232 37 H 4.281640 4.224504 4.142305 7.055043 6.272990 38 H 11.361390 10.058048 11.477622 2.412321 2.705567 39 O 6.181293 5.169145 6.473456 5.748228 6.594022 40 H 6.181491 4.989769 6.329821 6.520263 7.344580 41 O 5.045375 6.127811 6.378142 7.371925 8.055159 42 H 5.851173 7.011925 7.283519 7.316989 8.119272 26 27 28 29 30 26 C 0.000000 27 C 1.528074 0.000000 28 H 7.613663 7.249233 0.000000 29 H 4.245907 3.316167 4.273488 0.000000 30 H 5.075604 5.386411 4.275170 4.290386 0.000000 31 H 1.091046 2.187333 8.176537 4.893637 5.833917 32 H 1.094044 2.156944 8.374575 5.027845 5.426228 33 H 2.147722 1.093486 6.733595 2.805390 5.477824 34 H 2.170049 2.797099 5.872279 3.488185 3.706602 35 H 2.200929 3.417118 6.930375 4.778820 3.630935 36 H 6.475797 5.707931 2.472950 2.450734 4.934403 37 H 7.043863 7.111165 2.481705 4.942158 2.452746 38 H 2.187973 1.090985 8.209539 4.104190 6.425141 39 O 6.461652 7.019099 8.171358 7.328091 4.201404 40 H 7.401203 7.905518 8.662348 8.070657 4.879135 41 O 6.999900 7.964011 8.453987 8.303605 4.396260 42 H 6.675940 7.774119 8.946048 8.468240 4.801784 31 32 33 34 35 31 H 0.000000 32 H 1.761685 0.000000 33 H 2.474474 3.050831 0.000000 34 H 2.465241 3.063568 2.631766 0.000000 35 H 2.648335 2.464218 3.777352 1.767778 0.000000 36 H 7.004126 7.322333 5.039311 5.140846 6.534501 37 H 7.683150 7.600125 6.889371 5.283697 5.744996 38 H 2.591442 2.488121 1.762200 3.818412 4.302636 39 O 7.355248 6.033622 7.708564 6.396927 5.179114 40 H 8.306839 6.956035 8.596051 7.322094 6.133019 41 O 7.611708 6.726221 8.481969 6.433174 5.068492 42 H 7.197858 6.337839 8.329700 6.263652 4.751070 36 37 38 39 40 36 H 0.000000 37 H 4.283061 0.000000 38 H 6.501984 8.166072 0.000000 39 O 8.613009 6.194333 7.706671 0.000000 40 H 9.233103 6.648681 8.571115 0.959737 0.000000 41 O 9.323683 6.119088 8.791581 2.756961 3.118724 42 H 9.655266 6.683681 8.554082 3.192101 3.670952 41 42 41 O 0.000000 42 H 0.960385 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3447541 0.1782439 0.1312048 Leave Link 202 at Wed Feb 28 22:07:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1945.8734758846 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029350793 Hartrees. Nuclear repulsion after empirical dispersion term = 1945.8705408053 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3688 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 414.680 Ang**2 GePol: Cavity volume = 517.579 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158206372 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1945.8547201681 Hartrees. Leave Link 301 at Wed Feb 28 22:07:31 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43307 LenP2D= 92924. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.40D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 881 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 22:07:33 2018, MaxMem= 3087007744 cpu: 33.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 22:07:34 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000081 -0.000045 0.000077 Rot= 1.000000 0.000007 0.000007 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46178113645 Leave Link 401 at Wed Feb 28 22:07:42 2018, MaxMem= 3087007744 cpu: 93.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 3628. Iteration 1 A*A^-1 deviation from orthogonality is 9.62D-15 for 1904 1318. Iteration 1 A^-1*A deviation from unit magnitude is 1.23D-14 for 3628. Iteration 1 A^-1*A deviation from orthogonality is 4.30D-14 for 1954 1900. E= -1479.02548673733 DIIS: error= 1.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02548673733 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=6.07D-04 OVMax= 5.73D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.90D-06 CP: 1.00D+00 E= -1479.02549938981 Delta-E= -0.000012652483 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02549938981 IErMin= 2 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.84D-04 DE=-1.27D-05 OVMax= 1.48D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.10D+00 E= -1479.02549994722 Delta-E= -0.000000557406 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02549994722 IErMin= 3 ErrMin= 7.69D-06 ErrMax= 7.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.319D+00 0.724D+00 Coeff: -0.435D-01 0.319D+00 0.724D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=5.38D-05 DE=-5.57D-07 OVMax= 4.82D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.83D-07 CP: 1.00D+00 1.10D+00 8.97D-01 E= -1479.02549998303 Delta-E= -0.000000035817 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02549998303 IErMin= 4 ErrMin= 4.45D-06 ErrMax= 4.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 4.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.895D-01 0.365D+00 0.722D+00 Coeff: 0.241D-02-0.895D-01 0.365D+00 0.722D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=3.56D-05 DE=-3.58D-08 OVMax= 2.21D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.11D+00 1.03D+00 8.02D-01 E= -1479.02549999765 Delta-E= -0.000000014616 Rises=F Damp=F DIIS: error= 4.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02549999765 IErMin= 5 ErrMin= 4.71D-07 ErrMax= 4.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.390D-01 0.792D-01 0.214D+00 0.743D+00 Coeff: 0.237D-02-0.390D-01 0.792D-01 0.214D+00 0.743D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=3.70D-06 DE=-1.46D-08 OVMax= 6.76D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.11D+00 1.05D+00 8.20D-01 9.48D-01 E= -1479.02549999795 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02549999795 IErMin= 6 ErrMin= 3.25D-07 ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-11 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-03-0.565D-02-0.993D-02 0.322D-02 0.301D+00 0.711D+00 Coeff: 0.685D-03-0.565D-02-0.993D-02 0.322D-02 0.301D+00 0.711D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=7.45D-07 DE=-3.02D-10 OVMax= 2.75D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.11D+00 1.05D+00 8.30D-01 1.01D+00 CP: 8.95D-01 E= -1479.02549999823 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02549999823 IErMin= 7 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-12 BMatP= 7.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-04 0.271D-02-0.151D-01-0.273D-01 0.328D-01 0.299D+00 Coeff-Com: 0.708D+00 Coeff: -0.152D-04 0.271D-02-0.151D-01-0.273D-01 0.328D-01 0.299D+00 Coeff: 0.708D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.59D-09 MaxDP=3.80D-07 DE=-2.76D-10 OVMax= 1.01D-06 Error on total polarization charges = 0.00907 SCF Done: E(RM062X) = -1479.02550000 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0035 KE= 1.473843797633D+03 PE=-7.371514889983D+03 EE= 2.472790872184D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Wed Feb 28 22:20:19 2018, MaxMem= 3087007744 cpu: 9029.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 22:20:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59998735D+02 Leave Link 801 at Wed Feb 28 22:20:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 22:20:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 22:20:20 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 22:20:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 22:20:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43307 LenP2D= 92924. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 22:20:43 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 22:20:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 22:24:50 2018, MaxMem= 3087007744 cpu: 2967.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.74076265D-01-3.07482225D-02 2.56391465D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000862924 0.000279540 0.000027784 2 6 0.000430701 0.000201753 0.000026497 3 6 0.000402354 0.000072855 0.000063278 4 6 0.000412613 0.000110167 -0.000030041 5 6 0.000333888 -0.000216589 0.000044834 6 6 0.000340553 -0.000192090 -0.000053951 7 6 0.000301285 -0.000378166 -0.000015091 8 8 -0.001303084 -0.000229716 -0.001003319 9 14 -0.001723285 0.000247762 -0.000621330 10 1 -0.000075056 -0.000036272 -0.000044778 11 6 0.000478701 -0.000044066 0.000388311 12 6 0.000440352 -0.000036749 0.000161135 13 6 -0.000264389 -0.000035668 -0.000105376 14 6 -0.000249300 0.000052473 0.000010684 15 6 -0.000028404 -0.000137227 -0.000149625 16 6 0.000015816 0.000032630 0.000081347 17 6 0.000233020 -0.000154722 -0.000079101 18 6 0.000258407 -0.000072794 0.000040598 19 1 -0.000037434 0.000012686 0.000004258 20 1 -0.000004311 -0.000016489 -0.000020284 21 1 0.000002447 0.000008514 0.000014203 22 1 0.000034476 -0.000019817 -0.000010304 23 1 0.000038928 -0.000007704 0.000007552 24 1 0.000050098 -0.000022487 -0.000001349 25 1 0.000023576 0.000014772 0.000012024 26 6 0.000645081 -0.000293737 0.000588242 27 6 0.000541143 -0.000160499 0.000614094 28 1 0.000020779 -0.000053433 -0.000003584 29 1 0.000035529 0.000012886 0.000009158 30 1 0.000037677 0.000021216 -0.000003999 31 1 0.000055736 -0.000028777 0.000072674 32 1 0.000068090 -0.000042294 0.000036939 33 1 0.000031935 0.000004771 0.000067463 34 1 0.000029346 0.000015101 0.000048288 35 1 0.000047976 -0.000016801 0.000024278 36 1 0.000025247 -0.000028246 0.000006526 37 1 0.000026915 -0.000024167 -0.000008377 38 1 0.000055206 -0.000027707 0.000061788 39 8 -0.000810400 0.000180981 -0.000206832 40 1 -0.000036356 0.000019867 0.000006523 41 8 -0.001594922 0.000894512 -0.000037708 42 1 -0.000153856 0.000093730 -0.000023429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723285 RMS 0.000342841 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 22:24:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 300 Point Number: 58 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.058519 -0.370758 -1.065425 2 6 2.017046 -0.519938 0.759284 3 6 3.138081 -0.600850 1.582195 4 6 0.751576 -0.511295 1.352234 5 6 2.998056 -0.654569 2.962908 6 6 0.610528 -0.577561 2.730418 7 6 1.735833 -0.639698 3.540572 8 8 -0.943412 -0.473071 -1.665975 9 14 -2.206772 0.533713 -1.503275 10 1 -0.051647 -0.082236 -1.702130 11 6 2.062512 -2.140818 -1.654074 12 6 3.826220 -0.093685 -1.564980 13 6 -2.645182 0.998837 0.241073 14 6 -3.562962 0.243078 0.976094 15 6 -2.062078 2.110013 0.858100 16 6 -3.893335 0.588723 2.279168 17 6 -2.390097 2.460962 2.160766 18 6 -3.309723 1.701217 2.871069 19 1 -4.033882 -0.617409 0.515627 20 1 -1.340531 2.710427 0.314091 21 1 -4.611507 -0.004499 2.831307 22 1 -1.930697 3.326850 2.620674 23 1 -3.571956 1.976239 3.885124 24 1 3.805217 0.625130 -2.385930 25 1 4.416126 0.358545 -0.768783 26 6 3.197878 -2.193894 -2.676979 27 6 4.371088 -1.441722 -2.050221 28 1 1.631167 -0.675609 4.617408 29 1 4.132558 -0.617313 1.152968 30 1 -0.133516 -0.446142 0.730209 31 1 3.457961 -3.221635 -2.934833 32 1 2.891090 -1.691692 -3.599262 33 1 4.746563 -2.017025 -1.199482 34 1 2.266495 -2.809873 -0.816278 35 1 1.091773 -2.402076 -2.072768 36 1 3.879890 -0.707709 3.588965 37 1 -0.379994 -0.564493 3.167667 38 1 5.198272 -1.310487 -2.749357 39 8 -1.803316 1.883894 -2.341353 40 1 -2.396135 2.637479 -2.299279 41 8 -3.506051 -0.269122 -2.084357 42 1 -3.344274 -0.871239 -2.814852 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.45019 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. Point Number 59 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 22:24:51 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.060140 -0.370237 -1.065381 2 6 0 2.019164 -0.518940 0.759407 3 6 0 3.140071 -0.600496 1.582479 4 6 0 0.753617 -0.510741 1.352096 5 6 0 2.999730 -0.655658 2.963108 6 6 0 0.612231 -0.578514 2.730171 7 6 0 1.737357 -0.641588 3.540493 8 8 0 -0.948247 -0.473892 -1.669691 9 14 0 -2.210450 0.534264 -1.504603 10 1 0 -0.056037 -0.084373 -1.704739 11 6 0 2.064896 -2.141055 -1.652145 12 6 0 3.828352 -0.093837 -1.564196 13 6 0 -2.646501 0.998660 0.240544 14 6 0 -3.564201 0.243342 0.976141 15 6 0 -2.062200 2.109319 0.857352 16 6 0 -3.893248 0.588881 2.279573 17 6 0 -2.388910 2.460175 2.160376 18 6 0 -3.308414 1.700848 2.871271 19 1 0 -4.036124 -0.616686 0.515851 20 1 0 -1.340760 2.709440 0.312879 21 1 0 -4.611362 -0.003998 2.832154 22 1 0 -1.928601 3.325682 2.620089 23 1 0 -3.569629 1.975787 3.885611 24 1 0 3.808083 0.623844 -2.386152 25 1 0 4.417470 0.359549 -0.768063 26 6 0 3.201137 -2.195385 -2.674003 27 6 0 4.373781 -1.442492 -2.047113 28 1 0 1.632436 -0.678789 4.617259 29 1 0 4.134646 -0.616559 1.153465 30 1 0 -0.131370 -0.444874 0.729919 31 1 0 3.461374 -3.223442 -2.930443 32 1 0 2.895168 -1.694236 -3.597133 33 1 0 4.748486 -2.016721 -1.195313 34 1 0 2.268216 -2.809045 -0.813337 35 1 0 1.094601 -2.403104 -2.071408 36 1 0 3.881416 -0.709400 3.589324 37 1 0 -0.378386 -0.565914 3.167215 38 1 0 5.201602 -1.312109 -2.745659 39 8 0 -1.806368 1.884583 -2.342141 40 1 0 -2.398402 2.638724 -2.298938 41 8 0 -3.511991 -0.265766 -2.084483 42 1 0 -3.353196 -0.866292 -2.816930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831296 0.000000 3 C 2.868873 1.393029 0.000000 4 C 2.751534 1.397482 2.399228 0.000000 5 C 4.146447 2.415885 1.388840 2.767921 0.000000 6 C 4.067682 2.422173 2.776266 1.386966 2.400076 7 C 4.625138 2.798017 2.408966 2.402904 1.388221 8 O 3.070233 3.835111 5.225608 3.468270 6.089532 9 Si 4.387366 4.911682 6.280591 4.247171 6.965798 10 H 2.229059 3.250742 4.613815 3.190857 5.608287 11 C 1.865505 2.906704 3.740603 3.660989 4.937700 12 C 1.857899 2.975400 3.260674 4.258235 4.636673 13 C 5.072651 4.933635 6.151625 3.882607 6.482982 14 C 6.014774 5.639327 6.784317 4.399265 6.916750 15 C 5.180617 4.855397 5.910375 3.877926 6.140232 16 C 6.895756 6.204417 7.167156 4.864436 7.037702 17 C 6.181487 5.501723 6.345967 4.399447 6.276164 18 C 6.971943 6.145772 6.967074 4.868173 6.734555 19 H 6.302815 6.060973 7.255049 4.863348 7.449419 20 H 4.790630 4.680910 5.713616 3.979441 6.098152 21 H 7.735234 6.966012 7.874148 5.588413 7.640061 22 H 6.569061 5.816193 6.494839 4.849767 6.344854 23 H 7.855600 6.872513 7.547299 5.593924 7.136666 24 H 2.405813 3.794829 4.206576 4.958986 5.559239 25 H 2.485556 2.976034 2.842267 4.321609 4.118528 26 C 2.687137 3.999479 4.545881 5.003784 5.847080 27 C 2.732482 3.778057 3.924911 5.052560 5.254468 28 H 5.707061 3.880481 3.389541 3.385536 2.146217 29 H 3.047545 2.154083 1.083278 3.388511 2.136439 30 H 2.833970 2.152011 3.384287 1.083810 3.851669 31 H 3.685470 4.796800 5.229679 5.747246 6.445198 32 H 2.976577 4.596536 5.299492 5.521030 6.642766 33 H 3.155154 3.676068 3.508393 4.971544 4.712017 34 H 2.460611 2.789289 3.373092 3.502187 4.408370 35 H 2.465138 3.523975 4.558972 3.926536 5.659455 36 H 5.009826 3.393035 2.142168 3.850686 1.082776 37 H 4.888719 3.398234 3.859032 2.139891 3.385467 38 H 3.685002 4.800262 4.846553 6.100685 6.153795 39 O 4.654483 5.480074 6.785684 5.092984 7.595859 40 H 5.518524 6.232111 7.498842 5.760590 8.226902 41 O 5.665521 6.224587 7.603195 5.483202 8.248195 42 H 5.711235 6.463211 7.847799 5.862858 8.591443 6 7 8 9 10 6 C 0.000000 7 C 1.387987 0.000000 8 O 4.669564 5.864010 0.000000 9 Si 5.209522 6.513125 1.623820 0.000000 10 H 4.512115 5.571284 0.974163 2.250392 0.000000 11 C 4.874060 5.414718 3.443657 5.045561 2.954837 12 C 5.387016 5.543478 4.792857 6.071672 3.886943 13 C 4.393751 5.726979 2.949825 1.857778 3.415785 14 C 4.603765 5.955293 3.789203 2.841015 4.427384 15 C 4.229004 5.404014 3.781510 2.842817 3.924448 16 C 4.676023 5.899804 5.039762 4.141832 5.572450 17 C 4.308728 5.343382 5.035242 4.144037 5.182290 18 C 4.537274 5.603094 5.560595 4.659905 5.891081 19 H 5.148968 6.517834 3.785758 2.956350 4.588624 20 H 4.524170 5.578681 3.770710 2.964961 3.677865 21 H 5.256081 6.419851 5.822870 4.986137 6.429685 22 H 4.659473 5.479563 5.813782 4.988440 5.817139 23 H 5.034625 5.927382 6.613165 5.742801 6.916763 24 H 6.151089 6.404244 4.933662 6.083412 3.987144 25 H 5.253328 5.171938 5.504406 6.671008 4.592025 26 C 6.206594 6.570913 4.603213 6.172824 4.000628 27 C 6.141511 6.230049 5.422602 6.895939 4.645965 28 H 2.147551 1.082505 6.799092 7.329152 6.570535 29 H 3.859386 3.383123 5.816044 6.974953 5.100429 30 H 2.138179 3.380852 2.535006 3.205367 2.462356 31 H 6.867009 7.177132 5.347363 6.951473 4.871169 32 H 6.818461 7.307140 4.469465 5.950818 3.857774 33 H 5.881027 5.778041 5.920991 7.418220 5.203550 34 H 4.502667 4.892394 4.065946 5.631520 3.690608 35 H 5.159164 5.916883 2.838391 4.457888 2.614369 36 H 3.382727 2.145687 7.144113 8.037762 6.627315 37 H 1.082815 2.149752 4.871228 5.137386 4.906295 38 H 7.182284 7.208766 6.299283 7.738723 5.498511 39 O 6.135537 7.317438 2.598262 1.639547 2.710485 40 H 6.686290 7.871715 3.491028 2.257221 3.640742 41 O 6.347276 7.703068 2.605408 1.634111 3.481484 42 H 6.824790 8.147457 2.693309 2.233748 3.566458 11 12 13 14 15 11 C 0.000000 12 C 2.703445 0.000000 13 C 5.969702 6.809872 0.000000 14 C 6.654319 7.824119 1.397778 0.000000 15 C 6.433986 6.739169 1.398365 2.398330 0.000000 16 C 7.642672 8.652386 2.424858 1.388022 2.772576 17 C 7.452718 7.684384 2.426547 2.774540 1.388419 18 C 8.005871 8.592304 2.802128 2.404427 2.403282 19 H 6.651793 8.151684 2.148533 1.083618 3.382914 20 H 6.243966 6.172641 2.153360 3.386037 1.084929 21 H 8.321560 9.516551 3.403300 2.145346 3.855409 22 H 8.005324 7.895813 3.404798 3.857275 2.145840 23 H 8.908592 9.418804 3.885030 3.386209 3.385340 24 H 3.349945 1.091370 6.978658 8.111742 6.869293 25 H 3.545310 1.089241 7.164177 8.170852 6.905781 26 C 1.529114 2.457961 7.272646 8.064784 7.661832 27 C 2.444369 1.532831 7.776692 8.659887 7.903994 28 H 6.452183 6.585940 6.346556 6.411950 5.963287 29 H 3.805181 2.784373 7.030384 7.748749 6.776356 30 H 3.657162 4.589726 2.940946 3.509786 3.204411 31 H 2.180771 3.434491 8.073874 8.754353 8.561286 32 H 2.161476 2.750444 7.258756 8.148158 7.673654 33 H 2.725034 2.163378 8.114188 8.883910 8.223326 34 H 1.091397 3.220274 6.305849 6.821758 6.762693 35 H 1.089001 3.614329 5.559942 6.164062 6.237387 36 H 5.729081 5.190424 7.532960 7.948185 7.122880 37 H 5.628226 6.348682 4.019656 3.950331 3.915044 38 H 3.423719 2.183084 8.709178 9.649379 8.800607 39 O 5.627480 6.022409 2.856737 4.098127 3.217563 40 H 6.571580 6.839533 3.033204 4.221739 3.217991 41 O 5.899601 7.360768 2.784528 3.103118 4.049360 42 H 5.686604 7.330802 3.650427 3.957676 4.901152 16 17 18 19 20 16 C 0.000000 17 C 2.403951 0.000000 18 C 1.388743 1.388322 0.000000 19 H 2.141150 3.858089 3.383568 0.000000 20 H 3.857440 2.138689 3.381462 4.285942 0.000000 21 H 1.082839 3.385666 2.146091 2.464051 4.940276 22 H 3.386129 1.082739 2.146407 4.940824 2.459375 23 H 2.146531 2.145966 1.082918 4.277128 4.274402 24 H 9.004483 7.902262 8.913190 8.455302 6.176170 25 H 8.854870 7.701636 8.644832 8.606087 6.312499 26 C 9.089574 8.734648 9.397071 8.065073 7.321722 27 C 9.549369 8.869484 9.648170 8.830472 7.447421 28 H 6.132287 5.662208 5.755271 6.996998 6.232791 29 H 8.195626 7.282646 7.982504 8.195611 6.461341 30 H 4.197834 3.947405 4.391255 3.914391 3.403858 31 H 9.786140 9.614872 10.185212 8.653589 8.293294 32 H 9.264496 8.850396 9.583907 8.131455 7.254216 33 H 9.671792 9.068940 9.760690 9.058563 7.854309 34 H 7.686068 7.635212 8.063143 6.805725 6.689301 35 H 7.263721 7.327641 7.788391 6.017436 6.144422 36 H 7.990393 7.169734 7.616991 8.493661 7.049446 37 H 3.804696 3.770032 3.716296 4.517893 4.449870 38 H 10.563286 9.793629 10.632412 9.821235 8.266197 39 O 5.233942 4.576387 5.428588 4.404121 2.818920 40 H 5.234423 4.462896 5.332803 4.604657 2.818722 41 O 4.463269 5.168258 5.335590 2.675743 4.394706 42 H 5.327620 6.063729 6.240821 3.411177 5.160569 21 22 23 24 25 21 H 0.000000 22 H 4.281232 0.000000 23 H 2.472757 2.473204 0.000000 24 H 9.925319 8.079104 9.777188 0.000000 25 H 9.726949 7.781397 9.384171 1.749118 0.000000 26 C 9.805870 9.209984 10.308758 2.898153 3.411709 27 C 10.325178 9.178140 10.487116 2.169033 2.210254 28 H 6.528932 5.718869 5.885879 7.448360 6.151119 29 H 8.926695 7.379377 8.575590 3.764855 2.173717 30 H 4.968309 4.584744 5.257340 5.135304 4.856232 31 H 10.427915 10.136630 11.087181 3.901034 4.292764 32 H 10.026995 9.333926 10.547707 2.770087 3.813013 33 H 10.386448 9.363870 10.533136 3.045495 2.436959 34 H 8.275657 8.187586 8.891298 4.077948 3.829011 35 H 7.896749 7.998055 8.741613 4.077311 4.513581 36 H 8.555593 7.139860 7.925660 6.122845 4.518499 37 H 4.283234 4.224574 4.142508 7.055631 6.272411 38 H 11.362984 10.056846 11.476868 2.412271 2.705584 39 O 6.181267 5.168698 6.473199 5.754429 6.598455 40 H 6.181365 4.988933 6.329289 6.525934 7.348084 41 O 5.044845 6.126877 6.377297 7.380101 8.062279 42 H 5.851384 7.011655 7.283428 7.327345 8.129194 26 27 28 29 30 26 C 0.000000 27 C 1.528049 0.000000 28 H 7.610742 7.246521 0.000000 29 H 4.244248 3.314068 4.273500 0.000000 30 H 5.075093 5.385492 4.275177 4.290426 0.000000 31 H 1.091048 2.187360 8.172397 4.891568 5.833223 32 H 1.094046 2.156904 8.372686 5.026517 5.426252 33 H 2.147728 1.093484 6.729475 2.802501 5.476332 34 H 2.170022 2.796975 5.868014 3.486956 3.705260 35 H 2.200855 3.417073 6.928260 4.778433 3.631129 36 H 6.473036 5.705196 2.472953 2.450746 4.934432 37 H 7.041874 7.109198 2.481688 4.942187 2.452770 38 H 2.187961 1.090988 8.206863 4.101872 6.424354 39 O 6.467718 7.025005 8.174931 7.332845 4.203515 40 H 7.407032 7.910891 8.665295 8.074446 4.880778 41 O 7.009783 7.973172 8.458668 8.311343 4.402447 42 H 6.689260 7.786577 8.953148 8.479044 4.810187 31 32 33 34 35 31 H 0.000000 32 H 1.761686 0.000000 33 H 2.474572 3.050824 0.000000 34 H 2.465256 3.063558 2.631619 0.000000 35 H 2.648115 2.464219 3.777263 1.767739 0.000000 36 H 7.000300 7.320365 5.035241 5.137543 6.532905 37 H 7.680342 7.599057 6.886314 5.280240 5.743529 38 H 2.591473 2.488105 1.762205 3.818303 4.302597 39 O 7.361191 6.040479 7.713722 6.400751 5.183934 40 H 8.312688 6.962883 8.600534 7.325471 6.137823 41 O 7.621766 6.736492 8.490698 6.441652 5.078295 42 H 7.211616 6.351083 8.342085 6.276061 4.764503 36 37 38 39 40 36 H 0.000000 37 H 4.283069 0.000000 38 H 6.499089 8.164261 0.000000 39 O 8.617535 6.196537 7.713190 0.000000 40 H 9.236757 6.650488 8.577220 0.959740 0.000000 41 O 9.330132 6.122900 8.801062 2.756726 3.118033 42 H 9.664591 6.689523 8.566703 3.191460 3.669481 41 42 41 O 0.000000 42 H 0.960379 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3446385 0.1780727 0.1310953 Leave Link 202 at Wed Feb 28 22:24:51 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1945.4141916725 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029336267 Hartrees. Nuclear repulsion after empirical dispersion term = 1945.4112580458 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3688 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 414.782 Ang**2 GePol: Cavity volume = 517.703 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158214416 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1945.3954366042 Hartrees. Leave Link 301 at Wed Feb 28 22:24:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43301 LenP2D= 92912. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.40D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 22:24:55 2018, MaxMem= 3087007744 cpu: 32.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 22:24:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000083 -0.000045 0.000078 Rot= 1.000000 0.000008 0.000007 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46187120253 Leave Link 401 at Wed Feb 28 22:25:04 2018, MaxMem= 3087007744 cpu: 102.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 131. Iteration 1 A*A^-1 deviation from orthogonality is 8.16D-15 for 3598 2936. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 131. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-14 for 1954 1900. E= -1479.02559491896 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02559491896 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=9.79D-06 MaxDP=5.92D-04 OVMax= 5.67D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.79D-06 CP: 1.00D+00 E= -1479.02560760251 Delta-E= -0.000012683551 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02560760251 IErMin= 2 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=1.79D-04 DE=-1.27D-05 OVMax= 1.47D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.10D+00 E= -1479.02560816512 Delta-E= -0.000000562608 Rises=F Damp=F DIIS: error= 7.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02560816512 IErMin= 3 ErrMin= 7.64D-06 ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-08 BMatP= 2.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-01 0.311D+00 0.732D+00 Coeff: -0.427D-01 0.311D+00 0.732D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.00D-07 MaxDP=5.27D-05 DE=-5.63D-07 OVMax= 4.79D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.79D-07 CP: 1.00D+00 1.10D+00 9.00D-01 E= -1479.02560819965 Delta-E= -0.000000034529 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02560819965 IErMin= 4 ErrMin= 4.55D-06 ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 4.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.897D-01 0.371D+00 0.716D+00 Coeff: 0.243D-02-0.897D-01 0.371D+00 0.716D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=3.53D-05 DE=-3.45D-08 OVMax= 2.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.11D+00 1.04D+00 7.97D-01 E= -1479.02560821451 Delta-E= -0.000000014860 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02560821451 IErMin= 5 ErrMin= 4.85D-07 ErrMax= 4.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-10 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.389D-01 0.802D-01 0.212D+00 0.744D+00 Coeff: 0.238D-02-0.389D-01 0.802D-01 0.212D+00 0.744D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=3.63D-06 DE=-1.49D-08 OVMax= 6.72D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 1.11D+00 1.05D+00 8.16D-01 9.51D-01 E= -1479.02560821488 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02560821488 IErMin= 6 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-11 BMatP= 3.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-03-0.546D-02-0.106D-01 0.221D-02 0.298D+00 0.715D+00 Coeff: 0.675D-03-0.546D-02-0.106D-01 0.221D-02 0.298D+00 0.715D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=7.14D-07 DE=-3.69D-10 OVMax= 2.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.11D+00 1.05D+00 8.26D-01 1.01D+00 CP: 8.98D-01 E= -1479.02560821493 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02560821493 IErMin= 7 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-12 BMatP= 7.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-04 0.275D-02-0.153D-01-0.270D-01 0.318D-01 0.297D+00 Coeff-Com: 0.711D+00 Coeff: -0.193D-04 0.275D-02-0.153D-01-0.270D-01 0.318D-01 0.297D+00 Coeff: 0.711D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.50D-09 MaxDP=3.71D-07 DE=-5.28D-11 OVMax= 1.02D-06 Error on total polarization charges = 0.00907 SCF Done: E(RM062X) = -1479.02560821 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0035 KE= 1.473841617275D+03 PE=-7.370592050782D+03 EE= 2.472329388688D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Wed Feb 28 22:37:39 2018, MaxMem= 3087007744 cpu: 8996.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 22:37:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60199617D+02 Leave Link 801 at Wed Feb 28 22:37:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 22:37:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 22:37:39 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 22:37:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 22:37:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43301 LenP2D= 92912. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 22:38:02 2018, MaxMem= 3087007744 cpu: 263.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 22:38:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 22:42:09 2018, MaxMem= 3087007744 cpu: 2965.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.73204617D-01-3.08507671D-02 2.57032149D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000793966 0.000250278 0.000017034 2 6 0.000404686 0.000191957 0.000022395 3 6 0.000382951 0.000066348 0.000050405 4 6 0.000391514 0.000107691 -0.000022879 5 6 0.000326740 -0.000213499 0.000033078 6 6 0.000331928 -0.000183921 -0.000045070 7 6 0.000299393 -0.000367893 -0.000015795 8 8 -0.001248191 -0.000199702 -0.000952064 9 14 -0.001661164 0.000253660 -0.000602723 10 1 -0.000072004 -0.000033363 -0.000042526 11 6 0.000461863 -0.000050747 0.000372533 12 6 0.000403317 -0.000022966 0.000147066 13 6 -0.000255473 -0.000033516 -0.000103562 14 6 -0.000240350 0.000051395 0.000008785 15 6 -0.000020862 -0.000136662 -0.000144566 16 6 0.000019376 0.000030578 0.000078019 17 6 0.000235941 -0.000155762 -0.000075324 18 6 0.000257683 -0.000074220 0.000039432 19 1 -0.000036344 0.000012552 0.000003957 20 1 -0.000003530 -0.000016397 -0.000019619 21 1 0.000002650 0.000008251 0.000013692 22 1 0.000034556 -0.000020010 -0.000009784 23 1 0.000038445 -0.000007859 0.000007290 24 1 0.000045407 -0.000022475 -0.000003117 25 1 0.000020047 0.000017604 0.000009720 26 6 0.000639752 -0.000294280 0.000584830 27 6 0.000522642 -0.000142242 0.000613662 28 1 0.000021421 -0.000051938 -0.000003567 29 1 0.000033588 0.000011992 0.000007260 30 1 0.000035461 0.000020826 -0.000002555 31 1 0.000056416 -0.000028482 0.000073435 32 1 0.000068033 -0.000043487 0.000036320 33 1 0.000030322 0.000007397 0.000067748 34 1 0.000026984 0.000014210 0.000046661 35 1 0.000047125 -0.000016981 0.000022073 36 1 0.000025120 -0.000027819 0.000004880 37 1 0.000026492 -0.000023008 -0.000006897 38 1 0.000053848 -0.000025768 0.000062228 39 8 -0.000795601 0.000183718 -0.000206770 40 1 -0.000037136 0.000019281 0.000004924 41 8 -0.001521102 0.000855911 -0.000047277 42 1 -0.000145909 0.000089348 -0.000023331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661164 RMS 0.000329418 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 22:42:09 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 300 Point Number: 59 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.060140 -0.370237 -1.065381 2 6 2.019164 -0.518940 0.759407 3 6 3.140071 -0.600496 1.582479 4 6 0.753617 -0.510741 1.352096 5 6 2.999730 -0.655658 2.963108 6 6 0.612231 -0.578514 2.730171 7 6 1.737357 -0.641588 3.540493 8 8 -0.948247 -0.473892 -1.669691 9 14 -2.210450 0.534264 -1.504603 10 1 -0.056037 -0.084373 -1.704739 11 6 2.064896 -2.141055 -1.652145 12 6 3.828352 -0.093837 -1.564196 13 6 -2.646501 0.998660 0.240544 14 6 -3.564201 0.243342 0.976141 15 6 -2.062200 2.109319 0.857352 16 6 -3.893248 0.588881 2.279573 17 6 -2.388910 2.460175 2.160376 18 6 -3.308414 1.700848 2.871271 19 1 -4.036124 -0.616686 0.515851 20 1 -1.340760 2.709440 0.312879 21 1 -4.611362 -0.003998 2.832154 22 1 -1.928601 3.325682 2.620089 23 1 -3.569629 1.975787 3.885611 24 1 3.808083 0.623844 -2.386152 25 1 4.417470 0.359549 -0.768063 26 6 3.201137 -2.195385 -2.674003 27 6 4.373781 -1.442492 -2.047113 28 1 1.632436 -0.678789 4.617259 29 1 4.134646 -0.616559 1.153465 30 1 -0.131370 -0.444874 0.729919 31 1 3.461374 -3.223442 -2.930443 32 1 2.895168 -1.694236 -3.597133 33 1 4.748486 -2.016721 -1.195313 34 1 2.268216 -2.809045 -0.813337 35 1 1.094601 -2.403104 -2.071408 36 1 3.881416 -0.709400 3.589324 37 1 -0.378386 -0.565914 3.167215 38 1 5.201602 -1.312109 -2.745659 39 8 -1.806368 1.884583 -2.342141 40 1 -2.398402 2.638724 -2.298938 41 8 -3.511991 -0.265766 -2.084483 42 1 -3.353196 -0.866292 -2.816930 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.56171 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. Point Number 60 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 22:42:09 2018, MaxMem= 3087007744 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.061685 -0.369754 -1.065357 2 6 0 2.021228 -0.517956 0.759514 3 6 0 3.142035 -0.600165 1.582705 4 6 0 0.755626 -0.510180 1.351990 5 6 0 3.001431 -0.656772 2.963255 6 6 0 0.613954 -0.579460 2.729962 7 6 0 1.738929 -0.643494 3.540407 8 8 0 -0.953055 -0.474629 -1.673353 9 14 0 -2.214130 0.534849 -1.505940 10 1 0 -0.060403 -0.086414 -1.707312 11 6 0 2.067284 -2.141333 -1.650223 12 6 0 3.830375 -0.093925 -1.563453 13 6 0 -2.647824 0.998490 0.240003 14 6 0 -3.565441 0.243612 0.976179 15 6 0 -2.062290 2.108605 0.856602 16 6 0 -3.893139 0.589036 2.279976 17 6 0 -2.387663 2.459353 2.159991 18 6 0 -3.307057 1.700457 2.871476 19 1 0 -4.038386 -0.615944 0.516062 20 1 0 -1.340952 2.708424 0.311664 21 1 0 -4.611198 -0.003496 2.833002 22 1 0 -1.926419 3.324461 2.619518 23 1 0 -3.567242 1.975307 3.886106 24 1 0 3.810769 0.622521 -2.386497 25 1 0 4.418660 0.360767 -0.767438 26 6 0 3.204491 -2.196933 -2.670932 27 6 0 4.376480 -1.443196 -2.043890 28 1 0 1.633794 -0.681994 4.617106 29 1 0 4.136692 -0.615833 1.153867 30 1 0 -0.129279 -0.443584 0.729702 31 1 0 3.464962 -3.225312 -2.925848 32 1 0 2.899387 -1.696937 -3.594976 33 1 0 4.750392 -2.016256 -1.190958 34 1 0 2.269864 -2.808244 -0.810376 35 1 0 1.097474 -2.404186 -2.070136 36 1 0 3.882992 -0.711128 3.589595 37 1 0 -0.376743 -0.567316 3.166836 38 1 0 5.204977 -1.313674 -2.741802 39 8 0 -1.809476 1.885310 -2.342956 40 1 0 -2.400783 2.639963 -2.298677 41 8 0 -3.517869 -0.262437 -2.084654 42 1 0 -3.361976 -0.861381 -2.819010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831326 0.000000 3 C 2.869230 1.393058 0.000000 4 C 2.751196 1.397439 2.399224 0.000000 5 C 4.146712 2.415894 1.388845 2.767906 0.000000 6 C 4.067474 2.422161 2.776296 1.386966 2.400094 7 C 4.625167 2.798003 2.408979 2.402878 1.388234 8 O 3.077225 3.842796 5.233301 3.474703 6.096661 9 Si 4.392609 4.917208 6.286215 4.251977 6.971065 10 H 2.235094 3.256477 4.619931 3.194497 5.613763 11 C 1.865635 2.905909 3.739267 3.659835 4.935659 12 C 1.858076 2.974725 3.260123 4.257600 4.636273 13 C 5.074991 4.936552 6.154756 3.885367 6.486145 14 C 6.017361 5.642499 6.787494 4.402393 6.919753 15 C 5.181057 4.856271 5.911824 3.878672 6.142196 16 C 6.897134 6.206204 7.168965 4.866257 7.039461 17 C 6.180891 5.501275 6.345981 4.399007 6.276767 18 C 6.971931 6.145922 6.967394 4.868383 6.735130 19 H 6.306533 6.065294 7.259231 4.867496 7.453150 20 H 4.790543 4.681277 5.714847 3.979615 6.100145 21 H 7.736841 6.968005 7.876032 5.590432 7.641718 22 H 6.567381 5.814439 6.493604 4.848140 6.344452 23 H 7.855005 6.871894 7.546728 5.593440 7.136313 24 H 2.406100 3.794803 4.206748 4.959153 5.559808 25 H 2.485507 2.975133 2.841889 4.320687 4.118494 26 C 2.687464 3.998379 4.543897 5.002597 5.844433 27 C 2.732779 3.776553 3.922595 5.051050 5.251735 28 H 5.707098 3.880468 3.389554 3.385510 2.146227 29 H 3.048141 2.154132 1.083278 3.388513 2.136441 30 H 2.833374 2.151999 3.384321 1.083852 3.851695 31 H 3.685760 4.795419 5.227115 5.745637 6.441568 32 H 2.976933 4.595948 5.298129 5.520559 6.640990 33 H 3.155296 3.673906 3.505045 4.969206 4.707924 34 H 2.460607 2.787794 3.370925 3.499977 4.405033 35 H 2.465400 3.523933 4.558286 3.926202 5.658050 36 H 5.010217 3.393057 2.142180 3.850671 1.082777 37 H 4.888396 3.398220 3.859060 2.139904 3.385485 38 H 3.685341 4.798816 4.844191 6.099300 6.151000 39 O 4.658697 5.484095 6.790130 5.096151 7.600190 40 H 5.522055 6.235316 7.502426 5.763133 8.230450 41 O 5.672910 6.231868 7.610382 5.489505 8.254584 42 H 5.721285 6.473227 7.857831 5.871562 8.600547 6 7 8 9 10 6 C 0.000000 7 C 1.387981 0.000000 8 O 4.675007 5.870144 0.000000 9 Si 5.213694 6.517729 1.624002 0.000000 10 H 4.515224 5.575526 0.974009 2.250569 0.000000 11 C 4.872128 5.412391 3.449766 5.051067 2.958548 12 C 5.386512 5.543064 4.799814 6.077393 3.893444 13 C 4.396478 5.729955 2.950128 1.857786 3.415231 14 C 4.606576 5.958068 3.789518 2.841086 4.426661 15 C 4.230537 5.406119 3.782086 2.842775 3.924196 16 C 4.677794 5.901526 5.040267 4.141880 5.571765 17 C 4.309171 5.344340 5.035959 4.144018 5.181998 18 C 4.537882 5.603887 5.561276 4.659925 5.890583 19 H 5.152373 6.521104 3.785865 2.956471 4.587825 20 H 4.525484 5.580843 3.771284 2.964887 3.677933 21 H 5.257810 6.421381 5.823333 4.986198 6.428924 22 H 4.659000 5.479733 5.814573 4.988398 5.817004 23 H 5.034471 5.927316 6.613905 5.742820 6.916280 24 H 6.151629 6.404959 4.940277 6.089539 3.993727 25 H 5.252772 5.171753 5.511251 6.676046 4.598406 26 C 6.204576 6.568241 4.609413 6.179102 4.005295 27 C 6.139406 6.227405 5.429490 6.902043 4.651889 28 H 2.147534 1.082505 6.804753 7.333411 6.574441 29 H 3.859415 3.383136 5.823971 6.980801 5.107077 30 H 2.138199 3.380862 2.540521 3.209678 2.464011 31 H 6.864180 7.173384 5.352932 6.957517 4.875009 32 H 6.817389 7.305484 4.475264 5.957600 3.862308 33 H 5.877765 5.774011 5.927784 7.423740 5.209094 34 H 4.499279 4.888492 4.071571 5.636158 3.693643 35 H 5.157941 5.915209 2.843465 4.463515 2.616178 36 H 3.382738 2.145693 7.151357 8.043123 6.633087 37 H 1.082814 2.149750 4.875259 5.140583 4.908019 38 H 7.180303 7.206162 6.306104 7.745163 5.504595 39 O 6.138615 7.321202 2.598295 1.639539 2.711272 40 H 6.688836 7.874847 3.491079 2.257162 3.641459 41 O 6.352400 7.708466 2.606236 1.634108 3.482448 42 H 6.832173 8.155299 2.695368 2.234091 3.568870 11 12 13 14 15 11 C 0.000000 12 C 2.703313 0.000000 13 C 5.971909 6.812700 0.000000 14 C 6.656842 7.826989 1.397790 0.000000 15 C 6.434247 6.740275 1.398356 2.398325 0.000000 16 C 7.643823 8.653962 2.424861 1.388017 2.772561 17 C 7.451886 7.684221 2.426553 2.774542 1.388422 18 C 8.005539 8.592516 2.802141 2.404436 2.403278 19 H 6.655735 8.155629 2.148550 1.083614 3.382911 20 H 6.243815 6.173479 2.153353 3.386035 1.084929 21 H 8.322967 9.518253 3.403301 2.145336 3.855393 22 H 8.003453 7.894509 3.404799 3.857277 2.145842 23 H 8.907611 9.418287 3.885043 3.386214 3.385342 24 H 3.349736 1.091367 6.982356 8.115395 6.871606 25 H 3.545248 1.089249 7.166368 8.173114 6.906168 26 C 1.529111 2.457821 7.275567 8.067816 7.662907 27 C 2.444331 1.532835 7.779386 8.662577 7.904802 28 H 6.449573 6.585598 6.349434 6.414448 5.965724 29 H 3.804277 2.783890 7.033552 7.751972 6.777780 30 H 3.656676 4.589082 2.943205 3.512862 3.204108 31 H 2.180765 3.434419 8.076465 8.757044 8.562016 32 H 2.161469 2.750177 7.262503 8.152005 7.675737 33 H 2.725002 2.163456 8.116031 8.885751 8.223115 34 H 1.091398 3.220225 6.306994 6.823224 6.761788 35 H 1.089014 3.614247 5.562572 6.167142 6.238204 36 H 5.726951 5.190145 7.536187 7.951140 7.125063 37 H 5.626264 6.348194 4.021929 3.952769 3.916478 38 H 3.423694 2.183077 8.712276 9.652396 8.801913 39 O 5.632318 6.027679 2.856739 4.098200 3.217290 40 H 6.576086 6.844123 3.033210 4.221802 3.217563 41 O 5.908715 7.368632 2.784052 3.102748 4.048646 42 H 5.699229 7.341344 3.650575 3.958013 4.901033 16 17 18 19 20 16 C 0.000000 17 C 2.403944 0.000000 18 C 1.388748 1.388316 0.000000 19 H 2.141137 3.858088 3.383568 0.000000 20 H 3.857425 2.138681 3.381451 4.285949 0.000000 21 H 1.082839 3.385658 2.146094 2.464025 4.940260 22 H 3.386123 1.082738 2.146400 4.940822 2.459362 23 H 2.146534 2.145968 1.082918 4.277120 4.274396 24 H 9.007070 7.903485 8.914689 8.459781 6.178292 25 H 8.855780 7.700645 8.644257 8.609469 6.312613 26 C 9.091176 8.734473 9.397244 8.069432 7.322531 27 C 9.550518 8.868830 9.647804 8.834459 7.448061 28 H 6.133896 5.663708 5.756327 6.999754 6.235454 29 H 8.197440 7.282600 7.982780 8.199921 6.462552 30 H 4.199560 3.946274 4.391171 3.918733 3.402656 31 H 9.787314 9.614281 10.184911 8.657701 8.293824 32 H 9.267100 8.851401 9.585262 8.136453 7.255999 33 H 9.671896 9.067071 9.759089 9.061866 7.853977 34 H 7.685987 7.633035 8.061418 6.808791 6.688093 35 H 7.265609 7.327631 7.788935 6.021901 6.144728 36 H 7.992105 7.170553 7.617627 8.497288 7.051791 37 H 3.806405 3.770712 3.717092 4.520686 4.451088 38 H 10.564766 9.793441 10.632432 9.825491 8.267413 39 O 5.233879 4.576064 5.428373 4.404350 2.818518 40 H 5.234262 4.462344 5.332400 4.604935 2.818122 41 O 4.462715 5.167448 5.334850 2.675748 4.394010 42 H 5.327805 6.063581 6.240806 3.411814 5.160346 21 22 23 24 25 21 H 0.000000 22 H 4.281228 0.000000 23 H 2.472758 2.473208 0.000000 24 H 9.927971 8.079356 9.778068 0.000000 25 H 9.728011 7.779137 9.382795 1.749113 0.000000 26 C 9.807623 9.208740 10.308186 2.897896 3.411645 27 C 10.326430 9.176299 10.485882 2.169008 2.210292 28 H 6.530184 5.719891 5.886118 7.449257 6.151109 29 H 8.928607 7.378032 8.574948 3.764827 2.173630 30 H 4.970427 4.582497 5.256758 5.135295 4.855116 31 H 10.429229 10.134969 11.086074 3.900808 4.292812 32 H 10.029732 9.333958 10.548424 2.769644 3.812782 33 H 10.386666 9.360705 10.530536 3.045546 2.437141 34 H 8.275858 8.184316 8.888819 4.077830 3.829072 35 H 7.898924 7.997135 8.741644 4.077133 4.513564 36 H 8.557128 7.139767 7.925329 6.123521 4.518809 37 H 4.284851 4.224569 4.142652 7.056236 6.271821 38 H 11.364519 10.055489 11.475991 2.412242 2.705579 39 O 6.181245 5.168267 6.472948 5.760528 6.602739 40 H 6.181258 4.988207 6.328818 6.531552 7.351478 41 O 5.044379 6.125992 6.376512 7.388045 8.069196 42 H 5.851646 7.011397 7.283372 7.337392 8.138851 26 27 28 29 30 26 C 0.000000 27 C 1.528024 0.000000 28 H 7.607735 7.243661 0.000000 29 H 4.242401 3.311749 4.273512 0.000000 30 H 5.074699 5.384598 4.275181 4.290465 0.000000 31 H 1.091050 2.187385 8.168096 4.889241 5.832634 32 H 1.094048 2.156862 8.370790 5.025059 5.426467 33 H 2.147737 1.093481 6.725106 2.799289 5.474799 34 H 2.170000 2.796917 5.863709 3.485680 3.703963 35 H 2.200780 3.417027 6.926239 4.777996 3.631525 36 H 6.470099 5.702246 2.472958 2.450758 4.934459 37 H 7.039916 7.107176 2.481671 4.942215 2.452788 38 H 2.187947 1.090992 8.204017 4.099323 6.423603 39 O 6.473959 7.030963 8.178608 7.337602 4.205715 40 H 7.413045 7.916337 8.668406 8.078295 4.882528 41 O 7.019696 7.982268 8.463406 8.318967 4.408623 42 H 6.702546 7.798912 8.960230 8.489645 4.818532 31 32 33 34 35 31 H 0.000000 32 H 1.761686 0.000000 33 H 2.474669 3.050817 0.000000 34 H 2.465244 3.063543 2.631560 0.000000 35 H 2.647922 2.464190 3.777202 1.767698 0.000000 36 H 6.996203 7.318289 5.030848 5.134181 6.531317 37 H 7.677528 7.598103 6.883117 5.276788 5.742236 38 H 2.591502 2.488080 1.762210 3.818250 4.302550 39 O 7.367355 6.047598 7.718885 6.404628 5.188889 40 H 8.318760 6.970000 8.605041 7.328911 6.142758 41 O 7.631918 6.746854 8.499336 6.450021 5.088093 42 H 7.225419 6.364350 8.354329 6.288283 4.777840 36 37 38 39 40 36 H 0.000000 37 H 4.283077 0.000000 38 H 6.495944 8.162392 0.000000 39 O 8.622114 6.198864 7.719788 0.000000 40 H 9.240530 6.652459 8.583426 0.959743 0.000000 41 O 9.336550 6.126807 8.810504 2.756474 3.117309 42 H 9.673797 6.695405 8.579232 3.190799 3.667976 41 42 41 O 0.000000 42 H 0.960373 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3445252 0.1779031 0.1309870 Leave Link 202 at Wed Feb 28 22:42:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1944.9609076944 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029321878 Hartrees. Nuclear repulsion after empirical dispersion term = 1944.9579755065 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3691 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.36D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 240 GePol: Fraction of low-weight points (<1% of avg) = 6.50% GePol: Cavity surface area = 414.882 Ang**2 GePol: Cavity volume = 517.826 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158221756 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1944.9421533309 Hartrees. Leave Link 301 at Wed Feb 28 22:42:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43291 LenP2D= 92889. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.40D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 22:42:13 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 22:42:14 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000084 -0.000045 0.000080 Rot= 1.000000 0.000008 0.000007 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46195962421 Leave Link 401 at Wed Feb 28 22:42:22 2018, MaxMem= 3087007744 cpu: 93.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 2862. Iteration 1 A*A^-1 deviation from orthogonality is 6.35D-15 for 1644 582. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2862. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-14 for 1963 1903. E= -1479.02569912573 DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02569912573 IErMin= 1 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=9.69D-06 MaxDP=5.89D-04 OVMax= 5.62D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.69D-06 CP: 1.00D+00 E= -1479.02571186400 Delta-E= -0.000012738270 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02571186400 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.74D-04 DE=-1.27D-05 OVMax= 1.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.10D+00 E= -1479.02571243243 Delta-E= -0.000000568436 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02571243243 IErMin= 3 ErrMin= 7.56D-06 ErrMax= 7.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 2.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-01 0.302D+00 0.740D+00 Coeff: -0.419D-01 0.302D+00 0.740D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=5.15D-05 DE=-5.68D-07 OVMax= 4.75D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.75D-07 CP: 1.00D+00 1.11D+00 9.03D-01 E= -1479.02571246627 Delta-E= -0.000000033836 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02571246627 IErMin= 4 ErrMin= 4.64D-06 ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 4.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02-0.899D-01 0.377D+00 0.710D+00 Coeff: 0.245D-02-0.899D-01 0.377D+00 0.710D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=3.50D-05 DE=-3.38D-08 OVMax= 2.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.11D+00 1.04D+00 7.92D-01 E= -1479.02571248087 Delta-E= -0.000000014604 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02571248087 IErMin= 5 ErrMin= 5.01D-07 ErrMax= 5.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-10 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.389D-01 0.815D-01 0.211D+00 0.744D+00 Coeff: 0.238D-02-0.389D-01 0.815D-01 0.211D+00 0.744D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.16D-08 MaxDP=3.55D-06 DE=-1.46D-08 OVMax= 6.70D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.71D-08 CP: 1.00D+00 1.11D+00 1.05D+00 8.13D-01 9.54D-01 E= -1479.02571248139 Delta-E= -0.000000000512 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02571248139 IErMin= 6 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-11 BMatP= 3.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-03-0.530D-02-0.112D-01 0.143D-02 0.296D+00 0.718D+00 Coeff: 0.667D-03-0.530D-02-0.112D-01 0.143D-02 0.296D+00 0.718D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=7.06D-07 DE=-5.12D-10 OVMax= 2.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.11D+00 1.06D+00 8.23D-01 1.01D+00 CP: 9.00D-01 E= -1479.02571248157 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 9.06D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02571248157 IErMin= 7 ErrMin= 9.06D-08 ErrMax= 9.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-12 BMatP= 7.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-04 0.279D-02-0.155D-01-0.268D-01 0.307D-01 0.295D+00 Coeff-Com: 0.714D+00 Coeff: -0.231D-04 0.279D-02-0.155D-01-0.268D-01 0.307D-01 0.295D+00 Coeff: 0.714D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=3.62D-07 DE=-1.81D-10 OVMax= 1.02D-06 Error on total polarization charges = 0.00907 SCF Done: E(RM062X) = -1479.02571248 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0035 KE= 1.473839516085D+03 PE=-7.369681376992D+03 EE= 2.471873995095D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Wed Feb 28 22:54:57 2018, MaxMem= 3087007744 cpu: 9002.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 22:54:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60389618D+02 Leave Link 801 at Wed Feb 28 22:54:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 22:54:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 22:54:58 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 22:54:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 22:54:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43291 LenP2D= 92889. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 22:55:21 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 22:55:21 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 22:59:28 2018, MaxMem= 3087007744 cpu: 2960.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.72417688D-01-3.09743028D-02 2.57670491D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000727725 0.000222490 0.000006814 2 6 0.000379635 0.000182078 0.000018485 3 6 0.000364040 0.000059581 0.000037756 4 6 0.000371106 0.000104807 -0.000015935 5 6 0.000319929 -0.000210342 0.000021587 6 6 0.000323730 -0.000175939 -0.000036403 7 6 0.000297688 -0.000357191 -0.000016555 8 8 -0.001195792 -0.000171860 -0.000904825 9 14 -0.001601309 0.000259104 -0.000584966 10 1 -0.000069025 -0.000030695 -0.000040353 11 6 0.000445953 -0.000057039 0.000357694 12 6 0.000368302 -0.000010019 0.000134413 13 6 -0.000247295 -0.000030597 -0.000101998 14 6 -0.000232160 0.000051068 0.000006622 15 6 -0.000014211 -0.000135301 -0.000139578 16 6 0.000022776 0.000028605 0.000074763 17 6 0.000238507 -0.000156631 -0.000071309 18 6 0.000257220 -0.000076054 0.000038759 19 1 -0.000035333 0.000012518 0.000003625 20 1 -0.000002847 -0.000016216 -0.000018958 21 1 0.000002854 0.000007965 0.000013189 22 1 0.000034617 -0.000020211 -0.000009236 23 1 0.000038045 -0.000008109 0.000007103 24 1 0.000041025 -0.000022441 -0.000004643 25 1 0.000016659 0.000020152 0.000007590 26 6 0.000634099 -0.000294113 0.000581183 27 6 0.000504801 -0.000124671 0.000612740 28 1 0.000022060 -0.000050368 -0.000003529 29 1 0.000031705 0.000011051 0.000005410 30 1 0.000033286 0.000020373 -0.000001287 31 1 0.000056996 -0.000028095 0.000074066 32 1 0.000067918 -0.000044533 0.000035769 33 1 0.000028776 0.000009875 0.000067915 34 1 0.000024828 0.000013399 0.000045105 35 1 0.000046339 -0.000017174 0.000020091 36 1 0.000025013 -0.000027376 0.000003282 37 1 0.000026072 -0.000021865 -0.000005472 38 1 0.000052498 -0.000023855 0.000062592 39 8 -0.000780200 0.000186505 -0.000205951 40 1 -0.000037665 0.000018741 0.000003535 41 8 -0.001450148 0.000817550 -0.000055850 42 1 -0.000138215 0.000084832 -0.000023234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601309 RMS 0.000316660 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 22:59:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 300 Point Number: 60 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.061685 -0.369754 -1.065357 2 6 2.021228 -0.517956 0.759514 3 6 3.142035 -0.600165 1.582705 4 6 0.755626 -0.510180 1.351990 5 6 3.001431 -0.656772 2.963255 6 6 0.613954 -0.579460 2.729962 7 6 1.738929 -0.643494 3.540407 8 8 -0.953055 -0.474629 -1.673353 9 14 -2.214130 0.534849 -1.505940 10 1 -0.060403 -0.086414 -1.707312 11 6 2.067284 -2.141333 -1.650223 12 6 3.830375 -0.093925 -1.563453 13 6 -2.647824 0.998490 0.240003 14 6 -3.565441 0.243612 0.976179 15 6 -2.062290 2.108605 0.856602 16 6 -3.893139 0.589036 2.279976 17 6 -2.387663 2.459353 2.159991 18 6 -3.307057 1.700457 2.871476 19 1 -4.038386 -0.615944 0.516062 20 1 -1.340952 2.708424 0.311664 21 1 -4.611198 -0.003496 2.833002 22 1 -1.926419 3.324461 2.619518 23 1 -3.567242 1.975307 3.886106 24 1 3.810769 0.622521 -2.386497 25 1 4.418660 0.360767 -0.767438 26 6 3.204491 -2.196933 -2.670932 27 6 4.376480 -1.443196 -2.043890 28 1 1.633794 -0.681994 4.617106 29 1 4.136692 -0.615833 1.153867 30 1 -0.129279 -0.443584 0.729702 31 1 3.464962 -3.225312 -2.925848 32 1 2.899387 -1.696937 -3.594976 33 1 4.750392 -2.016256 -1.190958 34 1 2.269864 -2.808244 -0.810376 35 1 1.097474 -2.404186 -2.070136 36 1 3.882992 -0.711128 3.589595 37 1 -0.376743 -0.567316 3.166836 38 1 5.204977 -1.313674 -2.741802 39 8 -1.809476 1.885310 -2.342956 40 1 -2.400783 2.639963 -2.298677 41 8 -3.517869 -0.262437 -2.084654 42 1 -3.361976 -0.861381 -2.819010 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.67322 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. Point Number 61 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 22:59:28 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.063150 -0.369310 -1.065353 2 6 0 2.023234 -0.516989 0.759604 3 6 0 3.143972 -0.599858 1.582873 4 6 0 0.757601 -0.509616 1.351918 5 6 0 3.003159 -0.657910 2.963346 6 6 0 0.615697 -0.580398 2.729790 7 6 0 1.740552 -0.645411 3.540314 8 8 0 -0.957834 -0.475284 -1.676965 9 14 0 -2.217810 0.535466 -1.507286 10 1 0 -0.064743 -0.088360 -1.709845 11 6 0 2.069677 -2.141655 -1.648307 12 6 0 3.832285 -0.093948 -1.562747 13 6 0 -2.649155 0.998330 0.239450 14 6 0 -3.566685 0.243892 0.976205 15 6 0 -2.062349 2.107873 0.855851 16 6 0 -3.893009 0.589185 2.280377 17 6 0 -2.386357 2.458497 2.159616 18 6 0 -3.305652 1.700040 2.871687 19 1 0 -4.040670 -0.615176 0.516256 20 1 0 -1.341108 2.707386 0.310446 21 1 0 -4.611015 -0.002995 2.833849 22 1 0 -1.924151 3.323184 2.618965 23 1 0 -3.564789 1.974791 3.886611 24 1 0 3.813276 0.621166 -2.386959 25 1 0 4.419691 0.362198 -0.766903 26 6 0 3.207939 -2.198536 -2.667767 27 6 0 4.379184 -1.443833 -2.040555 28 1 0 1.635244 -0.685214 4.616948 29 1 0 4.138693 -0.615141 1.154168 30 1 0 -0.127247 -0.442277 0.729560 31 1 0 3.468723 -3.227241 -2.921051 32 1 0 2.903745 -1.699793 -3.592789 33 1 0 4.752279 -2.015629 -1.186421 34 1 0 2.271441 -2.807469 -0.807394 35 1 0 1.100392 -2.405326 -2.068949 36 1 0 3.884620 -0.712891 3.589773 37 1 0 -0.375061 -0.568698 3.166533 38 1 0 5.208395 -1.315177 -2.737785 39 8 0 -1.812636 1.886077 -2.343798 40 1 0 -2.403269 2.641200 -2.298490 41 8 0 -3.523680 -0.259143 -2.084868 42 1 0 -3.370606 -0.856519 -2.821085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831358 0.000000 3 C 2.869569 1.393088 0.000000 4 C 2.750881 1.397396 2.399218 0.000000 5 C 4.146965 2.415903 1.388850 2.767891 0.000000 6 C 4.067283 2.422151 2.776324 1.386967 2.400111 7 C 4.625199 2.797990 2.408991 2.402854 1.388246 8 O 3.084096 3.850373 5.240885 3.481097 6.103712 9 Si 4.397789 4.922693 6.291800 4.256797 6.976332 10 H 2.241033 3.262138 4.625956 3.198140 5.619174 11 C 1.865767 2.905122 3.737883 3.658749 4.933582 12 C 1.858242 2.974045 3.259547 4.256963 4.635840 13 C 5.077280 4.939430 6.157866 3.888120 6.489329 14 C 6.019885 5.645622 6.790646 4.405495 6.922776 15 C 5.181429 4.857072 5.913218 3.879362 6.144140 16 C 6.898438 6.207922 7.170735 4.868015 7.041223 17 C 6.180212 5.500731 6.345921 4.398470 6.277329 18 C 6.971838 6.145985 6.967655 4.868501 6.735683 19 H 6.310195 6.069579 7.263401 4.871641 7.456917 20 H 4.790392 4.681574 5.716019 3.979742 6.102110 21 H 7.738375 6.969931 7.877881 5.592390 7.643384 22 H 6.565613 5.812573 6.492274 4.846396 6.343981 23 H 7.854327 6.871182 7.546092 5.592853 7.135929 24 H 2.406372 3.794800 4.206951 4.959337 5.560403 25 H 2.485450 2.974257 2.841559 4.319764 4.118487 26 C 2.687813 3.997249 4.541784 5.001448 5.841652 27 C 2.733062 3.774974 3.920111 5.049504 5.248822 28 H 5.707140 3.880456 3.389566 3.385485 2.146238 29 H 3.048702 2.154178 1.083278 3.388513 2.136443 30 H 2.832822 2.151988 3.384354 1.083892 3.851719 31 H 3.686058 4.793968 5.224359 5.744035 6.437727 32 H 2.977368 4.595395 5.296701 5.520199 6.639150 33 H 3.155383 3.671597 3.501435 4.966759 4.703550 34 H 2.460600 2.786286 3.368714 3.497781 4.401647 35 H 2.465658 3.523942 4.557602 3.926010 5.656675 36 H 5.010588 3.393080 2.142191 3.850657 1.082777 37 H 4.888097 3.398205 3.859086 2.139916 3.385501 38 H 3.685683 4.797300 4.841653 6.097882 6.148004 39 O 4.662929 5.488144 6.794599 5.099390 7.604572 40 H 5.525640 6.238592 7.506086 5.765780 8.234106 41 O 5.680160 6.239051 7.617479 5.495780 8.260938 42 H 5.731115 6.483064 7.867684 5.880170 8.609528 6 7 8 9 10 6 C 0.000000 7 C 1.387974 0.000000 8 O 4.680443 5.876243 0.000000 9 Si 5.217924 6.522374 1.624175 0.000000 10 H 4.518347 5.579746 0.973860 2.250753 0.000000 11 C 4.870248 5.410070 3.455928 5.056620 2.962356 12 C 5.385996 5.542625 4.806632 6.083000 3.899807 13 C 4.399254 5.732985 2.950382 1.857792 3.414650 14 C 4.609429 5.960896 3.789806 2.841163 4.425930 15 C 4.232066 5.408231 3.782567 2.842719 3.923859 16 C 4.679565 5.903276 5.040725 4.141929 5.571047 17 C 4.309560 5.345273 5.036576 4.143986 5.181612 18 C 4.538448 5.604674 5.561881 4.659940 5.890017 19 H 5.155842 6.524444 3.785983 2.956606 4.587054 20 H 4.526791 5.583003 3.771749 2.964792 3.677891 21 H 5.259538 6.422942 5.823765 4.986264 6.428144 22 H 4.658440 5.479843 5.815251 4.988342 5.816754 23 H 5.034252 5.927227 6.614564 5.742834 6.915724 24 H 6.152186 6.405698 4.946695 6.095504 4.000118 25 H 5.252211 5.171575 5.517913 6.680914 4.604594 26 C 6.202557 6.565493 4.615729 6.185486 4.010100 27 C 6.137226 6.224625 5.436363 6.908135 4.657806 28 H 2.147516 1.082504 6.810394 7.337733 6.578336 29 H 3.859442 3.383148 5.831763 6.986585 5.113603 30 H 2.138216 3.380869 2.546041 3.214018 2.465737 31 H 6.861308 7.169495 5.358678 6.963717 4.879034 32 H 6.816394 7.303828 4.481250 5.964565 3.867055 33 H 5.874343 5.769750 5.934534 7.429212 5.214598 34 H 4.495888 4.884558 4.077188 5.640784 3.696719 35 H 5.156859 5.913623 2.848685 4.469249 2.618172 36 H 3.382747 2.145700 7.158516 8.048482 6.638784 37 H 1.082813 2.149748 4.879327 5.143879 4.909795 38 H 7.178242 7.203405 6.312934 7.751614 5.510691 39 O 6.141791 7.325049 2.598341 1.639532 2.712089 40 H 6.691521 7.878115 3.491139 2.257103 3.642212 41 O 6.357561 7.713884 2.607042 1.634106 3.483397 42 H 6.839523 8.163082 2.697373 2.234419 3.571226 11 12 13 14 15 11 C 0.000000 12 C 2.703186 0.000000 13 C 5.974154 6.815428 0.000000 14 C 6.659390 7.829762 1.397800 0.000000 15 C 6.434511 6.741242 1.398348 2.398320 0.000000 16 C 7.644977 8.655428 2.424862 1.388013 2.772545 17 C 7.451034 7.683910 2.426558 2.774547 1.388424 18 C 8.005194 8.592598 2.802152 2.404446 2.403273 19 H 6.659716 8.159495 2.148567 1.083611 3.382910 20 H 6.243666 6.174166 2.153345 3.386034 1.084928 21 H 8.324376 9.519855 3.403300 2.145326 3.855378 22 H 8.001546 7.893039 3.404800 3.857281 2.145844 23 H 8.906607 9.417637 3.885054 3.386219 3.385342 24 H 3.349466 1.091363 6.985936 8.118931 6.873797 25 H 3.545239 1.089257 7.168403 8.175244 6.906342 26 C 1.529110 2.457676 7.278559 8.070906 7.664005 27 C 2.444307 1.532837 7.782039 8.665222 7.905512 28 H 6.446966 6.585227 6.352392 6.417033 5.968197 29 H 3.803280 2.783371 7.036681 7.755157 6.779139 30 H 3.656312 4.588453 2.945433 3.515877 3.203721 31 H 2.180758 3.434340 8.079150 8.759814 8.562779 32 H 2.161463 2.749909 7.266405 8.155985 7.677944 33 H 2.724991 2.163532 8.117776 8.887494 8.222731 34 H 1.091399 3.220247 6.308111 6.824643 6.760822 35 H 1.089025 3.614132 5.565311 6.170326 6.239099 36 H 5.724759 5.189826 7.539440 7.954126 7.127235 37 H 5.624378 6.347696 4.024288 3.955288 3.917936 38 H 3.423679 2.183070 8.715351 9.655384 8.803136 39 O 5.637259 6.032883 2.856751 4.098277 3.217033 40 H 6.580706 6.848685 3.033253 4.221878 3.217224 41 O 5.917776 7.376322 2.783611 3.102428 4.047973 42 H 5.711713 7.351638 3.650731 3.958379 4.900920 16 17 18 19 20 16 C 0.000000 17 C 2.403937 0.000000 18 C 1.388753 1.388310 0.000000 19 H 2.141125 3.858089 3.383568 0.000000 20 H 3.857408 2.138672 3.381439 4.285955 0.000000 21 H 1.082839 3.385651 2.146097 2.464001 4.940244 22 H 3.386118 1.082737 2.146394 4.940822 2.459350 23 H 2.146537 2.145970 1.082918 4.277112 4.274390 24 H 9.009544 7.904593 8.916079 8.464141 6.180291 25 H 8.856547 7.699433 8.643499 8.612750 6.312480 26 C 9.092798 8.734285 9.397410 8.073869 7.323364 27 C 9.551585 8.868041 9.647318 8.838433 7.448595 28 H 6.135571 5.665216 5.757415 7.002613 6.238138 29 H 8.199206 7.282476 7.982995 8.204201 6.463689 30 H 4.201179 3.945012 4.390955 3.923044 3.401395 31 H 9.788517 9.613675 10.184599 8.661925 8.294387 32 H 9.269810 8.852498 9.586706 8.141594 7.257910 33 H 9.671853 9.064981 9.757289 9.065116 7.853461 34 H 7.685834 7.630769 8.059606 6.811824 6.686831 35 H 7.267585 7.327684 7.789553 6.026478 6.145101 36 H 7.993837 7.171346 7.618260 8.500957 7.054113 37 H 3.808139 3.771353 3.717858 4.523585 4.452326 38 H 10.566177 9.793130 10.632342 9.829750 8.268538 39 O 5.233820 4.575757 5.428166 4.404578 2.818137 40 H 5.234130 4.461880 5.332054 4.605200 2.817643 41 O 4.462222 5.166692 5.334170 2.675795 4.393340 42 H 5.328028 6.063453 6.240823 3.412488 5.160113 21 22 23 24 25 21 H 0.000000 22 H 4.281223 0.000000 23 H 2.472757 2.473213 0.000000 24 H 9.930513 8.079496 9.778846 0.000000 25 H 9.728948 7.776624 9.381235 1.749109 0.000000 26 C 9.809395 9.207458 10.307589 2.897585 3.411595 27 C 10.327608 9.174290 10.484512 2.168978 2.210333 28 H 6.531509 5.720882 5.886371 7.450179 6.151103 29 H 8.930478 7.376592 8.574242 3.764828 2.173630 30 H 4.972441 4.580110 5.256033 5.135302 4.853991 31 H 10.430571 10.133259 11.084931 3.900539 4.292873 32 H 10.032569 9.334065 10.549215 2.769138 3.812549 33 H 10.386748 9.357275 10.527712 3.045604 2.437348 34 H 8.275985 8.180944 8.886241 4.077722 3.829282 35 H 7.901189 7.996263 8.741741 4.076828 4.513564 36 H 8.558690 7.139621 7.924988 6.124224 4.519153 37 H 4.286490 4.224483 4.142730 7.056857 6.271215 38 H 11.365990 10.053973 11.474985 2.412231 2.705552 39 O 6.181225 5.167855 6.472704 5.766521 6.606868 40 H 6.181166 4.987586 6.328405 6.537110 7.354753 41 O 5.043975 6.125161 6.375791 7.395751 8.075905 42 H 5.851957 7.011155 7.283352 7.347121 8.148231 26 27 28 29 30 26 C 0.000000 27 C 1.528001 0.000000 28 H 7.604643 7.240652 0.000000 29 H 4.240357 3.309202 4.273524 0.000000 30 H 5.074421 5.383732 4.275182 4.290504 0.000000 31 H 1.091053 2.187409 8.163637 4.886648 5.832151 32 H 1.094049 2.156819 8.368886 5.023462 5.426875 33 H 2.147750 1.093479 6.720491 2.795748 5.473226 34 H 2.169981 2.796921 5.859369 3.484345 3.702711 35 H 2.200705 3.416980 6.924310 4.777501 3.632122 36 H 6.466981 5.699075 2.472963 2.450771 4.934484 37 H 7.037992 7.105102 2.481654 4.942241 2.452801 38 H 2.187932 1.090996 8.200997 4.096536 6.422890 39 O 6.480370 7.036966 8.182383 7.342355 4.208003 40 H 7.419236 7.921849 8.671673 8.082195 4.884383 41 O 7.029631 7.991289 8.468197 8.326467 4.414781 42 H 6.715786 7.811108 8.967286 8.500028 4.826806 31 32 33 34 35 31 H 0.000000 32 H 1.761684 0.000000 33 H 2.474765 3.050810 0.000000 34 H 2.465205 3.063524 2.631583 0.000000 35 H 2.647757 2.464133 3.777169 1.767653 0.000000 36 H 6.991834 7.316098 5.026130 5.130758 6.529732 37 H 7.674712 7.597262 6.879785 5.273345 5.741118 38 H 2.591531 2.488046 1.762216 3.818251 4.302494 39 O 7.373737 6.054973 7.724050 6.408557 5.193978 40 H 8.325051 6.977380 8.609566 7.332414 6.147825 41 O 7.642154 6.757299 8.507876 6.458277 5.097881 42 H 7.239250 6.377627 8.366417 6.300306 4.791068 36 37 38 39 40 36 H 0.000000 37 H 4.283084 0.000000 38 H 6.492543 8.160465 0.000000 39 O 8.626739 6.201313 7.726457 0.000000 40 H 9.244410 6.654589 8.589722 0.959746 0.000000 41 O 9.342930 6.130810 8.819900 2.756208 3.116561 42 H 9.682873 6.701321 8.591657 3.190126 3.666454 41 42 41 O 0.000000 42 H 0.960367 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3444143 0.1777351 0.1308800 Leave Link 202 at Wed Feb 28 22:59:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1944.5138764477 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029307646 Hartrees. Nuclear repulsion after empirical dispersion term = 1944.5109456831 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3690 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.37% GePol: Cavity surface area = 414.982 Ang**2 GePol: Cavity volume = 517.947 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158228329 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1944.4951228502 Hartrees. Leave Link 301 at Wed Feb 28 22:59:29 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43287 LenP2D= 92878. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.40D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 881 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 22:59:32 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 22:59:32 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000087 -0.000045 0.000081 Rot= 1.000000 0.000008 0.000007 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46204650771 Leave Link 401 at Wed Feb 28 22:59:40 2018, MaxMem= 3087007744 cpu: 93.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 131. Iteration 1 A*A^-1 deviation from orthogonality is 5.63D-15 for 2260 71. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-14 for 1956 1902. E= -1479.02579955435 DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02579955435 IErMin= 1 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=9.60D-06 MaxDP=5.86D-04 OVMax= 5.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.60D-06 CP: 1.00D+00 E= -1479.02581237760 Delta-E= -0.000012823247 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02581237760 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.69D-04 DE=-1.28D-05 OVMax= 1.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.10D+00 E= -1479.02581295338 Delta-E= -0.000000575780 Rises=F Damp=F DIIS: error= 7.48D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02581295338 IErMin= 3 ErrMin= 7.48D-06 ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-01 0.293D+00 0.748D+00 Coeff: -0.410D-01 0.293D+00 0.748D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=5.02D-05 DE=-5.76D-07 OVMax= 4.71D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.71D-07 CP: 1.00D+00 1.11D+00 9.06D-01 E= -1479.02581298623 Delta-E= -0.000000032845 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02581298623 IErMin= 4 ErrMin= 4.72D-06 ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.899D-01 0.383D+00 0.704D+00 Coeff: 0.247D-02-0.899D-01 0.383D+00 0.704D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=3.45D-05 DE=-3.28D-08 OVMax= 2.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.11D+00 1.05D+00 7.88D-01 E= -1479.02581300116 Delta-E= -0.000000014937 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02581300116 IErMin= 5 ErrMin= 5.15D-07 ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.390D-01 0.828D-01 0.210D+00 0.744D+00 Coeff: 0.239D-02-0.390D-01 0.828D-01 0.210D+00 0.744D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=3.47D-06 DE=-1.49D-08 OVMax= 6.69D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.67D-08 CP: 1.00D+00 1.11D+00 1.06D+00 8.09D-01 9.57D-01 E= -1479.02581300165 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02581300165 IErMin= 6 ErrMin= 2.69D-07 ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-11 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-03-0.517D-02-0.117D-01 0.882D-03 0.294D+00 0.721D+00 Coeff: 0.662D-03-0.517D-02-0.117D-01 0.882D-03 0.294D+00 0.721D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=7.04D-07 DE=-4.84D-10 OVMax= 2.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.11D+00 1.06D+00 8.20D-01 1.02D+00 CP: 9.03D-01 E= -1479.02581300156 Delta-E= 0.000000000086 Rises=F Damp=F DIIS: error= 8.07D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1479.02581300165 IErMin= 7 ErrMin= 8.07D-08 ErrMax= 8.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 6.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.282D-02-0.157D-01-0.266D-01 0.297D-01 0.292D+00 Coeff-Com: 0.717D+00 Coeff: -0.265D-04 0.282D-02-0.157D-01-0.266D-01 0.297D-01 0.292D+00 Coeff: 0.717D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=3.54D-07 DE= 8.59D-11 OVMax= 1.03D-06 Error on total polarization charges = 0.00907 SCF Done: E(RM062X) = -1479.02581300 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0035 KE= 1.473837491289D+03 PE=-7.368783363255D+03 EE= 2.471424936115D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Wed Feb 28 23:12:18 2018, MaxMem= 3087007744 cpu: 9027.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 23:12:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60569187D+02 Leave Link 801 at Wed Feb 28 23:12:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 23:12:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 23:12:19 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 23:12:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 23:12:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43287 LenP2D= 92878. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 23:12:41 2018, MaxMem= 3087007744 cpu: 264.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 23:12:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 23:16:48 2018, MaxMem= 3087007744 cpu: 2952.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.71725492D-01-3.11169244D-02 2.58320460D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000664047 0.000196000 -0.000002863 2 6 0.000355499 0.000172202 0.000014732 3 6 0.000345981 0.000052634 0.000025556 4 6 0.000351347 0.000101627 -0.000009248 5 6 0.000313485 -0.000207134 0.000010493 6 6 0.000315820 -0.000168107 -0.000028060 7 6 0.000296131 -0.000346170 -0.000017248 8 8 -0.001145618 -0.000146059 -0.000861194 9 14 -0.001543819 0.000264077 -0.000568140 10 1 -0.000066189 -0.000028251 -0.000038232 11 6 0.000430954 -0.000063003 0.000343722 12 6 0.000335146 0.000002145 0.000123043 13 6 -0.000239703 -0.000027116 -0.000100674 14 6 -0.000224668 0.000051353 0.000004245 15 6 -0.000008344 -0.000133330 -0.000134729 16 6 0.000025973 0.000026703 0.000071573 17 6 0.000240718 -0.000157377 -0.000067167 18 6 0.000256999 -0.000078224 0.000038487 19 1 -0.000034406 0.000012543 0.000003263 20 1 -0.000002233 -0.000015958 -0.000018316 21 1 0.000003060 0.000007666 0.000012688 22 1 0.000034664 -0.000020407 -0.000008669 23 1 0.000037722 -0.000008437 0.000006963 24 1 0.000036938 -0.000022383 -0.000005943 25 1 0.000013415 0.000022455 0.000005631 26 6 0.000628249 -0.000293301 0.000577218 27 6 0.000487572 -0.000107762 0.000611378 28 1 0.000022682 -0.000048737 -0.000003485 29 1 0.000029893 0.000010073 0.000003582 30 1 0.000031125 0.000019882 -0.000000187 31 1 0.000057468 -0.000027608 0.000074580 32 1 0.000067755 -0.000045434 0.000035300 33 1 0.000027293 0.000012203 0.000067947 34 1 0.000022869 0.000012653 0.000043610 35 1 0.000045611 -0.000017395 0.000018296 36 1 0.000024915 -0.000026921 0.000001735 37 1 0.000025692 -0.000020753 -0.000004066 38 1 0.000051175 -0.000021973 0.000062874 39 8 -0.000764444 0.000189244 -0.000204543 40 1 -0.000037969 0.000018233 0.000002361 41 8 -0.001381884 0.000779708 -0.000063411 42 1 -0.000130918 0.000080441 -0.000023102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543819 RMS 0.000304547 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 23:16:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 300 Point Number: 61 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.063150 -0.369310 -1.065353 2 6 2.023234 -0.516989 0.759604 3 6 3.143972 -0.599858 1.582873 4 6 0.757601 -0.509616 1.351918 5 6 3.003159 -0.657910 2.963346 6 6 0.615697 -0.580398 2.729790 7 6 1.740552 -0.645411 3.540314 8 8 -0.957834 -0.475284 -1.676965 9 14 -2.217810 0.535466 -1.507286 10 1 -0.064743 -0.088360 -1.709845 11 6 2.069677 -2.141655 -1.648307 12 6 3.832285 -0.093948 -1.562747 13 6 -2.649155 0.998330 0.239450 14 6 -3.566685 0.243892 0.976205 15 6 -2.062349 2.107873 0.855851 16 6 -3.893009 0.589185 2.280377 17 6 -2.386357 2.458497 2.159616 18 6 -3.305652 1.700040 2.871687 19 1 -4.040670 -0.615176 0.516256 20 1 -1.341108 2.707386 0.310446 21 1 -4.611015 -0.002995 2.833849 22 1 -1.924151 3.323184 2.618965 23 1 -3.564789 1.974791 3.886611 24 1 3.813276 0.621166 -2.386959 25 1 4.419691 0.362198 -0.766903 26 6 3.207939 -2.198536 -2.667767 27 6 4.379184 -1.443833 -2.040555 28 1 1.635244 -0.685214 4.616948 29 1 4.138693 -0.615141 1.154168 30 1 -0.127247 -0.442277 0.729560 31 1 3.468723 -3.227241 -2.921051 32 1 2.903745 -1.699793 -3.592789 33 1 4.752279 -2.015629 -1.186421 34 1 2.271441 -2.807469 -0.807394 35 1 1.100392 -2.405326 -2.068949 36 1 3.884620 -0.712891 3.589773 37 1 -0.375061 -0.568698 3.166533 38 1 5.208395 -1.315177 -2.737785 39 8 -1.812636 1.886077 -2.343798 40 1 -2.403269 2.641200 -2.298490 41 8 -3.523680 -0.259143 -2.084868 42 1 -3.370606 -0.856519 -2.821085 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.78473 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. Point Number 62 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 23:16:48 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.064533 -0.368906 -1.065369 2 6 0 2.025178 -0.516043 0.759677 3 6 0 3.145879 -0.599580 1.582978 4 6 0 0.759539 -0.509049 1.351880 5 6 0 3.004914 -0.659071 2.963378 6 6 0 0.617460 -0.581326 2.729659 7 6 0 1.742225 -0.647336 3.540213 8 8 0 -0.962581 -0.475857 -1.680532 9 14 0 -2.221487 0.536117 -1.508643 10 1 0 -0.069052 -0.090213 -1.712335 11 6 0 2.072075 -2.142021 -1.646398 12 6 0 3.834081 -0.093905 -1.562076 13 6 0 -2.650493 0.998185 0.238883 14 6 0 -3.567933 0.244185 0.976217 15 6 0 -2.062378 2.107127 0.855099 16 6 0 -3.892856 0.589329 2.280775 17 6 0 -2.384992 2.457605 2.159250 18 6 0 -3.304195 1.699596 2.871904 19 1 0 -4.042978 -0.614379 0.516429 20 1 0 -1.341232 2.706328 0.309227 21 1 0 -4.610811 -0.002495 2.834694 22 1 0 -1.921798 3.321851 2.618432 23 1 0 -3.562267 1.974233 3.887131 24 1 0 3.815604 0.619779 -2.387534 25 1 0 4.420560 0.363838 -0.766454 26 6 0 3.211480 -2.200190 -2.664509 27 6 0 4.381891 -1.444399 -2.037107 28 1 0 1.636789 -0.688440 4.616785 29 1 0 4.140646 -0.614491 1.154364 30 1 0 -0.125279 -0.440956 0.729493 31 1 0 3.472658 -3.229225 -2.916054 32 1 0 2.908241 -1.702799 -3.590573 33 1 0 4.754148 -2.014837 -1.181703 34 1 0 2.272954 -2.806721 -0.804392 35 1 0 1.103356 -2.406527 -2.067845 36 1 0 3.886300 -0.714688 3.589856 37 1 0 -0.373342 -0.570056 3.166311 38 1 0 5.211853 -1.316612 -2.733610 39 8 0 -1.815846 1.886883 -2.344663 40 1 0 -2.405852 2.642440 -2.298368 41 8 0 -3.529419 -0.255891 -2.085123 42 1 0 -3.379081 -0.851711 -2.823158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831390 0.000000 3 C 2.869889 1.393117 0.000000 4 C 2.750590 1.397354 2.399213 0.000000 5 C 4.147205 2.415913 1.388853 2.767877 0.000000 6 C 4.067109 2.422140 2.776349 1.386970 2.400126 7 C 4.625234 2.797979 2.409003 2.402831 1.388258 8 O 3.090839 3.857841 5.248357 3.487452 6.110686 9 Si 4.402900 4.928132 6.297345 4.261628 6.981598 10 H 2.246869 3.267717 4.631882 3.201781 5.624515 11 C 1.865901 2.904341 3.736448 3.657734 4.931466 12 C 1.858398 2.973359 3.258941 4.256324 4.635371 13 C 5.079516 4.942268 6.160956 3.890865 6.492534 14 C 6.022345 5.648693 6.793775 4.408571 6.925822 15 C 5.181731 4.857803 5.914560 3.879998 6.146068 16 C 6.899665 6.209567 7.172463 4.869708 7.042989 17 C 6.179450 5.500090 6.345787 4.397835 6.277848 18 C 6.971662 6.145957 6.967855 4.868523 6.736211 19 H 6.313797 6.073826 7.267559 4.875781 7.460720 20 H 4.790179 4.681805 5.717136 3.979826 6.104049 21 H 7.739830 6.971785 7.879692 5.594282 7.645059 22 H 6.563757 5.810595 6.490850 4.844534 6.343439 23 H 7.853562 6.870370 7.545387 5.592154 7.135508 24 H 2.406630 3.794819 4.207177 4.959537 5.561019 25 H 2.485383 2.973402 2.841271 4.318837 4.118500 26 C 2.688185 3.996087 4.539538 5.000336 5.838735 27 C 2.733332 3.773319 3.917456 5.047925 5.245727 28 H 5.707184 3.880445 3.389577 3.385462 2.146249 29 H 3.049224 2.154222 1.083279 3.388512 2.136447 30 H 2.832313 2.151980 3.384387 1.083930 3.851743 31 H 3.686363 4.792447 5.221409 5.742441 6.433677 32 H 2.977880 4.594874 5.295206 5.519946 6.637243 33 H 3.155416 3.669143 3.497562 4.964206 4.698895 34 H 2.460587 2.784764 3.366453 3.495602 4.398210 35 H 2.465911 3.523999 4.556915 3.925959 5.655328 36 H 5.010940 3.393103 2.142202 3.850644 1.082778 37 H 4.887823 3.398191 3.859110 2.139930 3.385517 38 H 3.686027 4.795712 4.838938 6.096432 6.144803 39 O 4.667175 5.492217 6.799087 5.102698 7.609002 40 H 5.529271 6.241929 7.509811 5.768526 8.237860 41 O 5.687264 6.246128 7.624480 5.502021 8.267250 42 H 5.740719 6.492718 7.877354 5.888678 8.618381 6 7 8 9 10 6 C 0.000000 7 C 1.387967 0.000000 8 O 4.685876 5.882309 0.000000 9 Si 5.222212 6.527061 1.624340 0.000000 10 H 4.521483 5.583939 0.973718 2.250945 0.000000 11 C 4.868423 5.407755 3.462139 5.062220 2.966258 12 C 5.385464 5.542157 4.813304 6.088488 3.906026 13 C 4.402083 5.736069 2.950593 1.857795 3.414045 14 C 4.612325 5.963780 3.790070 2.841245 4.425190 15 C 4.233591 5.410352 3.782960 2.842651 3.923439 16 C 4.681333 5.905054 5.041139 4.141980 5.570295 17 C 4.309894 5.346180 5.037099 4.143946 5.181132 18 C 4.538967 5.605451 5.562411 4.659950 5.889382 19 H 5.159376 6.527859 3.786115 2.956753 4.586309 20 H 4.528094 5.585163 3.772110 2.964678 3.677744 21 H 5.261264 6.424535 5.824166 4.986336 6.427343 22 H 4.657788 5.479889 5.815820 4.988273 5.816390 23 H 5.033959 5.927108 6.615147 5.742843 6.915093 24 H 6.152759 6.406455 4.952911 6.101304 4.006312 25 H 5.251639 5.171396 5.524385 6.685605 4.610583 26 C 6.200541 6.562671 4.622156 6.191973 4.015038 27 C 6.134973 6.221708 5.443216 6.914211 4.663710 28 H 2.147499 1.082503 6.816019 7.342119 6.582214 29 H 3.859468 3.383161 5.839416 6.992298 5.119999 30 H 2.138230 3.380875 2.551570 3.218386 2.467531 31 H 6.858396 7.165468 5.364597 6.970071 4.883241 32 H 6.815476 7.302172 4.487417 5.971707 3.872013 33 H 5.870766 5.765261 5.941236 7.434631 5.220058 34 H 4.492500 4.880595 4.082798 5.645400 3.699834 35 H 5.155919 5.912125 2.854049 4.475091 2.620351 36 H 3.382756 2.145707 7.165590 8.053835 6.644397 37 H 1.082811 2.149744 4.883437 5.147276 4.911622 38 H 7.176099 7.200493 6.319769 7.758073 5.516794 39 O 6.145061 7.328977 2.598397 1.639525 2.712938 40 H 6.694337 7.881510 3.491207 2.257046 3.643002 41 O 6.362754 7.719318 2.607822 1.634103 3.484330 42 H 6.846840 8.170803 2.699320 2.234735 3.573527 11 12 13 14 15 11 C 0.000000 12 C 2.703064 0.000000 13 C 5.976440 6.818051 0.000000 14 C 6.661965 7.832436 1.397811 0.000000 15 C 6.434784 6.742071 1.398339 2.398316 0.000000 16 C 7.646134 8.656782 2.424861 1.388009 2.772528 17 C 7.450165 7.683446 2.426562 2.774553 1.388425 18 C 8.004833 8.592544 2.802160 2.404456 2.403267 19 H 6.663736 8.163280 2.148584 1.083608 3.382909 20 H 6.243526 6.174703 2.153338 3.386033 1.084928 21 H 8.325786 9.521352 3.403298 2.145316 3.855361 22 H 7.999605 7.891399 3.404801 3.857286 2.145847 23 H 8.905577 9.416848 3.885063 3.386225 3.385342 24 H 3.349137 1.091361 6.989397 8.122347 6.875867 25 H 3.545280 1.089266 7.170278 8.177240 6.906300 26 C 1.529110 2.457525 7.281622 8.074051 7.665129 27 C 2.444295 1.532835 7.784650 8.667822 7.906124 28 H 6.444364 6.584823 6.355432 6.419709 5.970705 29 H 3.802183 2.782811 7.039772 7.758302 6.780433 30 H 3.656069 4.587839 2.947632 3.518829 3.203257 31 H 2.180750 3.434256 8.081931 8.762664 8.563578 32 H 2.161460 2.749640 7.270459 8.160095 7.680273 33 H 2.725001 2.163605 8.119426 8.889142 8.222176 34 H 1.091400 3.220338 6.309205 6.826021 6.759802 35 H 1.089036 3.613985 5.568164 6.173616 6.240077 36 H 5.722503 5.189460 7.542720 7.957144 7.129398 37 H 5.622570 6.347186 4.026739 3.957892 3.919420 38 H 3.423673 2.183062 8.718399 9.658341 8.804275 39 O 5.642302 6.038016 2.856769 4.098355 3.216794 40 H 6.585436 6.853209 3.033326 4.221963 3.216969 41 O 5.926778 7.383830 2.783204 3.102155 4.047341 42 H 5.724051 7.361678 3.650897 3.958775 4.900816 16 17 18 19 20 16 C 0.000000 17 C 2.403930 0.000000 18 C 1.388758 1.388304 0.000000 19 H 2.141114 3.858091 3.383570 0.000000 20 H 3.857392 2.138663 3.381427 4.285961 0.000000 21 H 1.082839 3.385644 2.146099 2.463978 4.940227 22 H 3.386113 1.082736 2.146388 4.940823 2.459339 23 H 2.146539 2.145972 1.082918 4.277106 4.274383 24 H 9.011903 7.905582 8.917356 8.468380 6.182165 25 H 8.857163 7.697996 8.642554 8.615926 6.312099 26 C 9.094440 8.734083 9.397565 8.078386 7.324221 27 C 9.552570 8.867116 9.646710 8.842392 7.449024 28 H 6.137314 5.666728 5.758529 7.005581 6.240843 29 H 8.200923 7.282274 7.983144 8.208451 6.464757 30 H 4.202690 3.943623 4.390603 3.927320 3.400082 31 H 9.789749 9.613054 10.184275 8.666264 8.294984 32 H 9.272621 8.853685 9.588236 8.146875 7.259949 33 H 9.671666 9.062672 9.755288 9.068316 7.852766 34 H 7.685612 7.628418 8.057707 6.814832 6.685522 35 H 7.269648 7.327802 7.790242 6.031171 6.145549 36 H 7.995588 7.172111 7.618888 8.504674 7.056413 37 H 3.809898 3.771954 3.718588 4.526596 4.453586 38 H 10.567516 9.792693 10.632139 9.834011 8.269573 39 O 5.233765 4.575465 5.427967 4.404801 2.817779 40 H 5.234023 4.461497 5.331762 4.605447 2.817277 41 O 4.461788 5.165992 5.333552 2.675879 4.392700 42 H 5.328291 6.063346 6.240873 3.413198 5.159874 21 22 23 24 25 21 H 0.000000 22 H 4.281219 0.000000 23 H 2.472756 2.473219 0.000000 24 H 9.932943 8.079521 9.779516 0.000000 25 H 9.729755 7.773853 9.379486 1.749107 0.000000 26 C 9.811184 9.206136 10.306961 2.897225 3.411558 27 C 10.328708 9.172113 10.483000 2.168943 2.210379 28 H 6.532907 5.721835 5.886630 7.451118 6.151093 29 H 8.932303 7.375059 8.573469 3.764853 2.173712 30 H 4.974346 4.577585 5.255160 5.135326 4.852855 31 H 10.431939 10.131499 11.083748 3.900228 4.292948 32 H 10.035498 9.334244 10.550076 2.768571 3.812315 33 H 10.386694 9.353583 10.524662 3.045669 2.437583 34 H 8.276041 8.177473 8.883564 4.077624 3.829635 35 H 7.903541 7.995440 8.741901 4.076398 4.513578 36 H 8.560280 7.139420 7.924634 6.124948 4.519523 37 H 4.288151 4.224314 4.142732 7.057490 6.270590 38 H 11.367393 10.052296 11.473842 2.412238 2.705505 39 O 6.181206 5.167462 6.472470 5.772401 6.610837 40 H 6.181088 4.987066 6.328048 6.542600 7.357900 41 O 5.043632 6.124387 6.375136 7.403216 8.082395 42 H 5.852316 7.010933 7.283371 7.356530 8.157327 26 27 28 29 30 26 C 0.000000 27 C 1.527977 0.000000 28 H 7.601466 7.237495 0.000000 29 H 4.238111 3.306423 4.273538 0.000000 30 H 5.074260 5.382894 4.275181 4.290541 0.000000 31 H 1.091055 2.187431 8.159024 4.883784 5.831775 32 H 1.094051 2.156774 8.366974 5.021719 5.427473 33 H 2.147765 1.093477 6.715632 2.791874 5.471616 34 H 2.169965 2.796985 5.854996 3.482940 3.701509 35 H 2.200629 3.416932 6.922475 4.776940 3.632921 36 H 6.463682 5.695682 2.472969 2.450786 4.934508 37 H 7.036103 7.102976 2.481636 4.942266 2.452811 38 H 2.187916 1.091001 8.197804 4.093507 6.422214 39 O 6.486946 7.043009 8.186253 7.347098 4.210378 40 H 7.425601 7.927418 8.675083 8.086135 4.886337 41 O 7.039581 8.000229 8.473039 8.333832 4.420914 42 H 6.728971 7.823160 8.974317 8.510184 4.835005 31 32 33 34 35 31 H 0.000000 32 H 1.761681 0.000000 33 H 2.474860 3.050803 0.000000 34 H 2.465140 3.063502 2.631685 0.000000 35 H 2.647618 2.464050 3.777162 1.767606 0.000000 36 H 6.987192 7.313790 5.021087 5.127270 6.528145 37 H 7.671900 7.596537 6.876319 5.269918 5.740179 38 H 2.591558 2.488002 1.762222 3.818303 4.302430 39 O 7.380333 6.062599 7.729212 6.412538 5.199206 40 H 8.331558 6.985018 8.614103 7.335977 6.153028 41 O 7.652466 6.767819 8.516310 6.466416 5.107654 42 H 7.253104 6.390906 8.378344 6.312129 4.804184 36 37 38 39 40 36 H 0.000000 37 H 4.283090 0.000000 38 H 6.488884 8.158481 0.000000 39 O 8.631405 6.203885 7.733189 0.000000 40 H 9.248387 6.656872 8.596101 0.959749 0.000000 41 O 9.349266 6.134907 8.829241 2.755934 3.115799 42 H 9.691815 6.707274 8.603969 3.189444 3.664925 41 42 41 O 0.000000 42 H 0.960363 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3443057 0.1775688 0.1307743 Leave Link 202 at Wed Feb 28 23:16:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1944.0733492601 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029293586 Hartrees. Nuclear repulsion after empirical dispersion term = 1944.0704199014 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3692 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.49D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.23% GePol: Cavity surface area = 415.080 Ang**2 GePol: Cavity volume = 518.068 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158234049 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1944.0545964965 Hartrees. Leave Link 301 at Wed Feb 28 23:16:50 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43284 LenP2D= 92863. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.41D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 23:16:53 2018, MaxMem= 3087007744 cpu: 33.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 23:16:53 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000089 -0.000044 0.000082 Rot= 1.000000 0.000008 0.000007 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46213186923 Leave Link 401 at Wed Feb 28 23:17:01 2018, MaxMem= 3087007744 cpu: 94.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 6.28D-15 for 3617 3222. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2971. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-14 for 1926 1905. E= -1479.02589638912 DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02589638912 IErMin= 1 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=9.52D-06 MaxDP=5.84D-04 OVMax= 5.55D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.51D-06 CP: 1.00D+00 E= -1479.02590933704 Delta-E= -0.000012947920 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02590933704 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.64D-04 DE=-1.29D-05 OVMax= 1.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.10D+00 E= -1479.02590992175 Delta-E= -0.000000584704 Rises=F Damp=F DIIS: error= 7.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02590992175 IErMin= 3 ErrMin= 7.38D-06 ErrMax= 7.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-08 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-01 0.284D+00 0.756D+00 Coeff: -0.402D-01 0.284D+00 0.756D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=4.88D-05 DE=-5.85D-07 OVMax= 4.65D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.67D-07 CP: 1.00D+00 1.11D+00 9.09D-01 E= -1479.02590995395 Delta-E= -0.000000032206 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02590995395 IErMin= 4 ErrMin= 4.79D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 4.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.899D-01 0.389D+00 0.698D+00 Coeff: 0.249D-02-0.899D-01 0.389D+00 0.698D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=3.40D-05 DE=-3.22D-08 OVMax= 2.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.11D+00 1.05D+00 7.84D-01 E= -1479.02590996883 Delta-E= -0.000000014877 Rises=F Damp=F DIIS: error= 5.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02590996883 IErMin= 5 ErrMin= 5.29D-07 ErrMax= 5.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-02-0.390D-01 0.842D-01 0.209D+00 0.743D+00 Coeff: 0.240D-02-0.390D-01 0.842D-01 0.209D+00 0.743D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=3.38D-06 DE=-1.49D-08 OVMax= 6.70D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.63D-08 CP: 1.00D+00 1.11D+00 1.06D+00 8.07D-01 9.60D-01 E= -1479.02590996939 Delta-E= -0.000000000562 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02590996939 IErMin= 6 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 3.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.659D-03-0.508D-02-0.121D-01 0.532D-03 0.293D+00 0.723D+00 Coeff: 0.659D-03-0.508D-02-0.121D-01 0.532D-03 0.293D+00 0.723D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=6.99D-07 DE=-5.62D-10 OVMax= 2.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.11D+00 1.06D+00 8.17D-01 1.02D+00 CP: 9.07D-01 E= -1479.02590996941 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 8.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02590996941 IErMin= 7 ErrMin= 8.61D-08 ErrMax= 8.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-12 BMatP= 6.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.286D-02-0.159D-01-0.264D-01 0.287D-01 0.290D+00 Coeff-Com: 0.721D+00 Coeff: -0.299D-04 0.286D-02-0.159D-01-0.264D-01 0.287D-01 0.290D+00 Coeff: 0.721D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.39D-09 MaxDP=3.48D-07 DE=-1.41D-11 OVMax= 1.03D-06 Error on total polarization charges = 0.00907 SCF Done: E(RM062X) = -1479.02590997 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0035 KE= 1.473835537553D+03 PE=-7.367898505383D+03 EE= 2.470982461364D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Wed Feb 28 23:29:38 2018, MaxMem= 3087007744 cpu: 9021.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 23:29:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60737691D+02 Leave Link 801 at Wed Feb 28 23:29:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 23:29:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 23:29:39 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 23:29:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 23:29:39 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43284 LenP2D= 92863. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 23:30:02 2018, MaxMem= 3087007744 cpu: 263.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 23:30:02 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 23:34:08 2018, MaxMem= 3087007744 cpu: 2955.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.71131255D-01-3.12735879D-02 2.58988784D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000602886 0.000170679 -0.000011898 2 6 0.000332158 0.000162444 0.000011089 3 6 0.000328438 0.000045622 0.000013688 4 6 0.000332328 0.000098243 -0.000002937 5 6 0.000307338 -0.000203861 -0.000000131 6 6 0.000308239 -0.000160431 -0.000020032 7 6 0.000294719 -0.000334935 -0.000017953 8 8 -0.001097155 -0.000122191 -0.000820572 9 14 -0.001487969 0.000268359 -0.000552013 10 1 -0.000063463 -0.000026014 -0.000036177 11 6 0.000416792 -0.000068649 0.000330557 12 6 0.000303821 0.000013557 0.000112836 13 6 -0.000232673 -0.000023244 -0.000099549 14 6 -0.000217725 0.000052093 0.000001684 15 6 -0.000003179 -0.000130878 -0.000130041 16 6 0.000028967 0.000024872 0.000068425 17 6 0.000242628 -0.000157994 -0.000062946 18 6 0.000256934 -0.000080649 0.000038502 19 1 -0.000033549 0.000012634 0.000002880 20 1 -0.000001702 -0.000015648 -0.000017679 21 1 0.000003258 0.000007358 0.000012196 22 1 0.000034684 -0.000020605 -0.000008097 23 1 0.000037469 -0.000008832 0.000006864 24 1 0.000033110 -0.000022315 -0.000007032 25 1 0.000010310 0.000024536 0.000003834 26 6 0.000622182 -0.000291819 0.000572991 27 6 0.000470945 -0.000091457 0.000609578 28 1 0.000023284 -0.000047065 -0.000003419 29 1 0.000028151 0.000009069 0.000001817 30 1 0.000029050 0.000019325 0.000000715 31 1 0.000057849 -0.000027047 0.000074968 32 1 0.000067553 -0.000046201 0.000034872 33 1 0.000025857 0.000014386 0.000067871 34 1 0.000021088 0.000011964 0.000042172 35 1 0.000044608 -0.000017586 0.000016558 36 1 0.000024823 -0.000026458 0.000000253 37 1 0.000025326 -0.000019659 -0.000002724 38 1 0.000049869 -0.000020118 0.000063097 39 8 -0.000748524 0.000191849 -0.000202718 40 1 -0.000038076 0.000017752 0.000001390 41 8 -0.001316596 0.000742474 -0.000070222 42 1 -0.000124054 0.000076439 -0.000022700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487969 RMS 0.000293017 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 23:34:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 300 Point Number: 62 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.064533 -0.368906 -1.065369 2 6 2.025178 -0.516043 0.759677 3 6 3.145879 -0.599580 1.582978 4 6 0.759539 -0.509049 1.351880 5 6 3.004914 -0.659071 2.963378 6 6 0.617460 -0.581326 2.729659 7 6 1.742225 -0.647336 3.540213 8 8 -0.962581 -0.475857 -1.680532 9 14 -2.221487 0.536117 -1.508643 10 1 -0.069052 -0.090213 -1.712335 11 6 2.072075 -2.142021 -1.646398 12 6 3.834081 -0.093905 -1.562076 13 6 -2.650493 0.998185 0.238883 14 6 -3.567933 0.244185 0.976217 15 6 -2.062378 2.107127 0.855099 16 6 -3.892856 0.589329 2.280775 17 6 -2.384992 2.457605 2.159250 18 6 -3.304195 1.699596 2.871904 19 1 -4.042978 -0.614379 0.516429 20 1 -1.341232 2.706328 0.309227 21 1 -4.610811 -0.002495 2.834694 22 1 -1.921798 3.321851 2.618432 23 1 -3.562267 1.974233 3.887131 24 1 3.815604 0.619779 -2.387534 25 1 4.420560 0.363838 -0.766454 26 6 3.211480 -2.200190 -2.664509 27 6 4.381891 -1.444399 -2.037107 28 1 1.636789 -0.688440 4.616785 29 1 4.140646 -0.614491 1.154364 30 1 -0.125279 -0.440956 0.729493 31 1 3.472658 -3.229225 -2.916054 32 1 2.908241 -1.702799 -3.590573 33 1 4.754148 -2.014837 -1.181703 34 1 2.272954 -2.806721 -0.804392 35 1 1.103356 -2.406527 -2.067845 36 1 3.886300 -0.714688 3.589856 37 1 -0.373342 -0.570056 3.166311 38 1 5.211853 -1.316612 -2.733610 39 8 -1.815846 1.886883 -2.344663 40 1 -2.405852 2.642440 -2.298368 41 8 -3.529419 -0.255891 -2.085123 42 1 -3.379081 -0.851711 -2.823158 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.89624 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. Point Number 63 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 23:34:09 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.065831 -0.368545 -1.065405 2 6 0 2.027059 -0.515119 0.759731 3 6 0 3.147755 -0.599334 1.583020 4 6 0 0.761436 -0.508482 1.351876 5 6 0 3.006697 -0.660255 2.963350 6 6 0 0.619242 -0.582244 2.729568 7 6 0 1.743951 -0.649264 3.540105 8 8 0 -0.967292 -0.476348 -1.684054 9 14 0 -2.225158 0.536800 -1.510009 10 1 0 -0.073327 -0.091975 -1.714779 11 6 0 2.074478 -2.142430 -1.644495 12 6 0 3.835762 -0.093797 -1.561438 13 6 0 -2.651839 0.998058 0.238302 14 6 0 -3.569188 0.244494 0.976215 15 6 0 -2.062380 2.106370 0.854347 16 6 0 -3.892681 0.589467 2.281169 17 6 0 -2.383567 2.456678 2.158896 18 6 0 -3.302686 1.699121 2.872130 19 1 0 -4.045312 -0.613550 0.516578 20 1 0 -1.341325 2.705256 0.308009 21 1 0 -4.610586 -0.001999 2.835534 22 1 0 -1.919357 3.320460 2.617922 23 1 0 -3.559671 1.973628 3.887668 24 1 0 3.817752 0.618365 -2.388215 25 1 0 4.421264 0.365687 -0.766087 26 6 0 3.215111 -2.201894 -2.661159 27 6 0 4.384599 -1.444893 -2.033547 28 1 0 1.638432 -0.691665 4.616618 29 1 0 4.142547 -0.613886 1.154450 30 1 0 -0.123376 -0.439626 0.729501 31 1 0 3.476763 -3.231259 -2.910861 32 1 0 2.912871 -1.705950 -3.588327 33 1 0 4.755997 -2.013881 -1.176807 34 1 0 2.274402 -2.806000 -0.801370 35 1 0 1.106363 -2.407790 -2.066822 36 1 0 3.888035 -0.716517 3.589840 37 1 0 -0.371584 -0.571388 3.166171 38 1 0 5.215349 -1.317975 -2.729277 39 8 0 -1.819101 1.887729 -2.345550 40 1 0 -2.408525 2.643686 -2.298302 41 8 0 -3.535082 -0.252685 -2.085418 42 1 0 -3.387399 -0.846961 -2.825226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831423 0.000000 3 C 2.870188 1.393146 0.000000 4 C 2.750323 1.397312 2.399208 0.000000 5 C 4.147432 2.415924 1.388855 2.767865 0.000000 6 C 4.066953 2.422129 2.776372 1.386973 2.400142 7 C 4.625271 2.797968 2.409012 2.402810 1.388271 8 O 3.097448 3.865194 5.255712 3.493767 6.117579 9 Si 4.407936 4.933518 6.302842 4.266468 6.986858 10 H 2.252593 3.273206 4.637700 3.205415 5.629777 11 C 1.866036 2.903565 3.734959 3.656789 4.929311 12 C 1.858545 2.972666 3.258302 4.255683 4.634859 13 C 5.081699 4.945067 6.164026 3.893605 6.495762 14 C 6.024737 5.651712 6.796880 4.411621 6.928892 15 C 5.181966 4.858464 5.915852 3.880584 6.147980 16 C 6.900812 6.211136 7.174148 4.871333 7.044757 17 C 6.178604 5.499351 6.345578 4.397102 6.278325 18 C 6.971399 6.145834 6.967990 4.868447 6.736713 19 H 6.317338 6.078034 7.271706 4.879917 7.464564 20 H 4.789909 4.681974 5.718199 3.979872 6.105964 21 H 7.741203 6.973563 7.881463 5.596105 7.646741 22 H 6.561812 5.808506 6.489332 4.842553 6.342824 23 H 7.852705 6.869454 7.544607 5.591339 7.135047 24 H 2.406875 3.794857 4.207421 4.959752 5.561648 25 H 2.485308 2.972568 2.841020 4.317902 4.118526 26 C 2.688577 3.994893 4.537157 4.999262 5.835682 27 C 2.733590 3.771588 3.914628 5.046312 5.242447 28 H 5.707229 3.880435 3.389587 3.385442 2.146260 29 H 3.049705 2.154263 1.083280 3.388509 2.136451 30 H 2.831848 2.151972 3.384419 1.083967 3.851768 31 H 3.686675 4.790857 5.218261 5.740858 6.429415 32 H 2.978467 4.594382 5.293637 5.519801 6.635266 33 H 3.155398 3.666547 3.493427 4.961550 4.693959 34 H 2.460570 2.783227 3.364140 3.493440 4.394724 35 H 2.466158 3.524101 4.556220 3.926047 5.654006 36 H 5.011269 3.393126 2.142212 3.850633 1.082779 37 H 4.887574 3.398177 3.859132 2.139944 3.385531 38 H 3.686374 4.794053 4.836041 6.094951 6.141396 39 O 4.671427 5.496308 6.803587 5.106071 7.613473 40 H 5.532940 6.245320 7.513593 5.771362 8.241701 41 O 5.694213 6.253092 7.631376 5.508220 8.273515 42 H 5.750092 6.502184 7.886836 5.897083 8.627105 6 7 8 9 10 6 C 0.000000 7 C 1.387959 0.000000 8 O 4.691307 5.888342 0.000000 9 Si 5.226556 6.531785 1.624496 0.000000 10 H 4.524626 5.588101 0.973581 2.251147 0.000000 11 C 4.866654 5.405448 3.468394 5.067862 2.970248 12 C 5.384914 5.541656 4.819824 6.093853 3.912096 13 C 4.404967 5.739211 2.950767 1.857796 3.413418 14 C 4.615267 5.966722 3.790317 2.841332 4.424443 15 C 4.235115 5.412483 3.783270 2.842574 3.922941 16 C 4.683100 5.906860 5.041513 4.142033 5.569509 17 C 4.310171 5.347057 5.037533 4.143898 5.180560 18 C 4.539435 5.606215 5.562872 4.659957 5.888677 19 H 5.162981 6.531352 3.786266 2.956911 4.585593 20 H 4.529396 5.587323 3.772376 2.964549 3.677498 21 H 5.262986 6.426158 5.824540 4.986413 6.426521 22 H 4.657043 5.479868 5.816285 4.988195 5.815912 23 H 5.033586 5.926952 6.615655 5.742849 6.914385 24 H 6.153343 6.407224 4.958920 6.106935 4.012306 25 H 5.251052 5.171211 5.530662 6.690114 4.616365 26 C 6.198527 6.559775 4.628687 6.198558 4.020102 27 C 6.132646 6.218653 5.450043 6.920266 4.669594 28 H 2.147482 1.082503 6.821629 7.346564 6.586071 29 H 3.859491 3.383174 5.846920 6.997934 5.126252 30 H 2.138245 3.380880 2.557105 3.222778 2.469386 31 H 6.855447 7.161306 5.370682 6.976573 4.887623 32 H 6.814634 7.300514 4.493756 5.979020 3.877174 33 H 5.867034 5.760543 5.947886 7.439995 5.225467 34 H 4.489117 4.876607 4.088397 5.650002 3.702983 35 H 5.155120 5.910716 2.859550 4.481036 2.622709 36 H 3.382765 2.145715 7.172575 8.059180 6.649919 37 H 1.082810 2.149739 4.887595 5.150774 4.913499 38 H 7.173875 7.197425 6.326601 7.764531 5.522895 39 O 6.148423 7.332981 2.598465 1.639519 2.713821 40 H 6.697274 7.885022 3.491284 2.256988 3.643829 41 O 6.367975 7.724763 2.608574 1.634100 3.485247 42 H 6.854122 8.178464 2.701211 2.235038 3.575775 11 12 13 14 15 11 C 0.000000 12 C 2.702946 0.000000 13 C 5.978768 6.820570 0.000000 14 C 6.664569 7.835011 1.397820 0.000000 15 C 6.435069 6.742761 1.398331 2.398313 0.000000 16 C 7.647293 8.658020 2.424859 1.388006 2.772512 17 C 7.449278 7.682829 2.426566 2.774560 1.388426 18 C 8.004455 8.592352 2.802167 2.404466 2.403260 19 H 6.667799 8.166983 2.148600 1.083605 3.382909 20 H 6.243400 6.175092 2.153330 3.386033 1.084928 21 H 8.327196 9.522740 3.403295 2.145306 3.855344 22 H 7.997630 7.889587 3.404801 3.857293 2.145849 23 H 8.904515 9.415913 3.885070 3.386230 3.385342 24 H 3.348749 1.091358 6.992737 8.125641 6.877814 25 H 3.545371 1.089276 7.171993 8.179097 6.906043 26 C 1.529113 2.457370 7.284757 8.077253 7.666280 27 C 2.444295 1.532831 7.787219 8.670376 7.906639 28 H 6.441769 6.584381 6.358556 6.422478 5.973248 29 H 3.800980 2.782203 7.042825 7.761407 6.781665 30 H 3.655948 4.587239 2.949803 3.521720 3.202721 31 H 2.180742 3.434165 8.084808 8.765595 8.564414 32 H 2.161458 2.749372 7.274665 8.164334 7.682725 33 H 2.725032 2.163677 8.120982 8.890695 8.221455 34 H 1.091400 3.220495 6.310280 6.827362 6.758733 35 H 1.089046 3.613806 5.571130 6.177011 6.241138 36 H 5.720181 5.189043 7.546027 7.960198 7.131553 37 H 5.620845 6.346663 4.029285 3.960586 3.920932 38 H 3.423675 2.183053 8.721421 9.661266 8.805330 39 O 5.647444 6.043074 2.856792 4.098432 3.216571 40 H 6.590272 6.857689 3.033423 4.222051 3.216787 41 O 5.935715 7.391152 2.782831 3.101926 4.046753 42 H 5.736241 7.371463 3.651075 3.959201 4.900724 16 17 18 19 20 16 C 0.000000 17 C 2.403924 0.000000 18 C 1.388762 1.388299 0.000000 19 H 2.141104 3.858095 3.383572 0.000000 20 H 3.857375 2.138655 3.381414 4.285967 0.000000 21 H 1.082839 3.385638 2.146101 2.463957 4.940211 22 H 3.386109 1.082735 2.146383 4.940826 2.459328 23 H 2.146541 2.145975 1.082919 4.277100 4.274377 24 H 9.014143 7.906452 8.918515 8.472498 6.183916 25 H 8.857626 7.696330 8.641416 8.618993 6.311474 26 C 9.096099 8.733867 9.397707 8.082982 7.325107 27 C 9.553469 8.866054 9.645976 8.846337 7.449351 28 H 6.139123 5.668239 5.759665 7.008664 6.243567 29 H 8.202588 7.281994 7.983228 8.212668 6.465758 30 H 4.204090 3.942108 4.390116 3.931561 3.398726 31 H 9.791008 9.612416 10.183937 8.670719 8.295620 32 H 9.275530 8.854959 9.589847 8.152294 7.262118 33 H 9.671332 9.060143 9.753084 9.071467 7.851896 34 H 7.685321 7.625984 8.055721 6.817816 6.684172 35 H 7.271797 7.327985 7.791000 6.035977 6.146075 36 H 7.997360 7.172849 7.619507 8.508439 7.058693 37 H 3.811684 3.772514 3.719278 4.529724 4.454872 38 H 10.568780 9.792128 10.631818 9.838274 8.270518 39 O 5.233713 4.575190 5.427779 4.405019 2.817445 40 H 5.233937 4.461190 5.331519 4.605671 2.817013 41 O 4.461410 5.165349 5.332995 2.675994 4.392092 42 H 5.328593 6.063265 6.240960 3.413940 5.159634 21 22 23 24 25 21 H 0.000000 22 H 4.281215 0.000000 23 H 2.472754 2.473225 0.000000 24 H 9.935255 8.079427 9.780072 0.000000 25 H 9.730426 7.770822 9.377539 1.749107 0.000000 26 C 9.812987 9.204774 10.306299 2.896815 3.411536 27 C 10.329727 9.169767 10.481341 2.168903 2.210430 28 H 6.534380 5.722743 5.886886 7.452067 6.151070 29 H 8.934080 7.373433 8.572623 3.764892 2.173870 30 H 4.976139 4.574924 5.254136 5.135366 4.851707 31 H 10.433332 10.129688 11.082520 3.899877 4.293036 32 H 10.038518 9.334492 10.550999 2.767945 3.812082 33 H 10.386502 9.349626 10.521381 3.045741 2.437844 34 H 8.276023 8.173903 8.880784 4.077534 3.830125 35 H 7.905975 7.994664 8.742120 4.075848 4.513608 36 H 8.561897 7.139160 7.924260 6.125683 4.519911 37 H 4.289832 4.224057 4.142651 7.058134 6.269941 38 H 11.368725 10.050455 11.472558 2.412263 2.705440 39 O 6.181189 5.167091 6.472246 5.778167 6.614641 40 H 6.181019 4.986639 6.327744 6.548017 7.360909 41 O 5.043344 6.123670 6.374546 7.410437 8.088662 42 H 5.852722 7.010735 7.283430 7.365620 8.166136 26 27 28 29 30 26 C 0.000000 27 C 1.527955 0.000000 28 H 7.598207 7.234189 0.000000 29 H 4.235656 3.303406 4.273552 0.000000 30 H 5.074215 5.382084 4.275181 4.290576 0.000000 31 H 1.091057 2.187452 8.154259 4.880642 5.831505 32 H 1.094052 2.156727 8.365052 5.019825 5.428260 33 H 2.147784 1.093475 6.710532 2.787663 5.469969 34 H 2.169952 2.797106 5.850595 3.481460 3.700356 35 H 2.200556 3.416885 6.920734 4.776306 3.633917 36 H 6.460198 5.692064 2.472975 2.450802 4.934534 37 H 7.034253 7.100800 2.481618 4.942288 2.452821 38 H 2.187899 1.091006 8.194436 4.090230 6.421574 39 O 6.493683 7.049086 8.190213 7.351825 4.212838 40 H 7.432133 7.933039 8.678626 8.090106 4.888385 41 O 7.049539 8.009082 8.477926 8.341055 4.427014 42 H 6.742099 7.835064 8.981321 8.520107 4.843124 31 32 33 34 35 31 H 0.000000 32 H 1.761676 0.000000 33 H 2.474953 3.050797 0.000000 34 H 2.465050 3.063475 2.631866 0.000000 35 H 2.647508 2.463945 3.777184 1.767556 0.000000 36 H 6.982276 7.311361 5.015718 5.123717 6.526555 37 H 7.669095 7.595928 6.872724 5.266509 5.739418 38 H 2.591584 2.487950 1.762230 3.818404 4.302360 39 O 7.387137 6.070468 7.734367 6.416569 5.204567 40 H 8.338275 6.992907 8.618646 7.339597 6.158363 41 O 7.662848 6.778407 8.524633 6.474434 5.117405 42 H 7.266976 6.404185 8.390106 6.323751 4.817184 36 37 38 39 40 36 H 0.000000 37 H 4.283096 0.000000 38 H 6.484963 8.156441 0.000000 39 O 8.636107 6.206580 7.739978 0.000000 40 H 9.252451 6.659301 8.602554 0.959752 0.000000 41 O 9.355552 6.139094 8.838519 2.755654 3.115030 42 H 9.700620 6.713264 8.616166 3.188758 3.663394 41 42 41 O 0.000000 42 H 0.960359 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3441998 0.1774045 0.1306701 Leave Link 202 at Wed Feb 28 23:34:09 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1943.6396625187 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029279717 Hartrees. Nuclear repulsion after empirical dispersion term = 1943.6367345470 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3700 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.51D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.22% GePol: Cavity surface area = 415.176 Ang**2 GePol: Cavity volume = 518.188 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158238788 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1943.6209106682 Hartrees. Leave Link 301 at Wed Feb 28 23:34:10 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43276 LenP2D= 92840. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.41D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 23:34:12 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 23:34:13 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000091 -0.000044 0.000084 Rot= 1.000000 0.000008 0.000007 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46221561596 Leave Link 401 at Wed Feb 28 23:34:21 2018, MaxMem= 3087007744 cpu: 93.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 133. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 1123 271. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-14 for 1962 1908. E= -1479.02598981161 DIIS: error= 1.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02598981161 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.44D-06 MaxDP=5.81D-04 OVMax= 5.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.44D-06 CP: 1.00D+00 E= -1479.02600292537 Delta-E= -0.000013113759 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02600292537 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.59D-04 DE=-1.31D-05 OVMax= 1.47D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.10D+00 E= -1479.02600352081 Delta-E= -0.000000595442 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02600352081 IErMin= 3 ErrMin= 7.27D-06 ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.276D+00 0.764D+00 Coeff: -0.395D-01 0.276D+00 0.764D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=4.73D-05 DE=-5.95D-07 OVMax= 4.59D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.63D-07 CP: 1.00D+00 1.11D+00 9.12D-01 E= -1479.02600355233 Delta-E= -0.000000031522 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02600355233 IErMin= 4 ErrMin= 4.85D-06 ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.898D-01 0.394D+00 0.693D+00 Coeff: 0.250D-02-0.898D-01 0.394D+00 0.693D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=3.34D-05 DE=-3.15D-08 OVMax= 2.21D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.11D+00 1.05D+00 7.81D-01 E= -1479.02600356744 Delta-E= -0.000000015110 Rises=F Damp=F DIIS: error= 5.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02600356744 IErMin= 5 ErrMin= 5.41D-07 ErrMax= 5.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.391D-01 0.855D-01 0.208D+00 0.743D+00 Coeff: 0.241D-02-0.391D-01 0.855D-01 0.208D+00 0.743D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=3.28D-06 DE=-1.51D-08 OVMax= 6.71D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 1.00D+00 1.11D+00 1.06D+00 8.05D-01 9.64D-01 E= -1479.02600356788 Delta-E= -0.000000000445 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02600356788 IErMin= 6 ErrMin= 2.79D-07 ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-11 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.502D-02-0.125D-01 0.360D-03 0.292D+00 0.724D+00 Coeff: 0.657D-03-0.502D-02-0.125D-01 0.360D-03 0.292D+00 0.724D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=6.92D-07 DE=-4.45D-10 OVMax= 2.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.11D+00 1.07D+00 8.15D-01 1.02D+00 CP: 9.10D-01 E= -1479.02600356802 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 9.03D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02600356802 IErMin= 7 ErrMin= 9.03D-08 ErrMax= 9.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-12 BMatP= 6.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-04 0.289D-02-0.161D-01-0.262D-01 0.278D-01 0.288D+00 Coeff-Com: 0.724D+00 Coeff: -0.331D-04 0.289D-02-0.161D-01-0.262D-01 0.278D-01 0.288D+00 Coeff: 0.724D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=3.43D-07 DE=-1.36D-10 OVMax= 1.04D-06 Error on total polarization charges = 0.00907 SCF Done: E(RM062X) = -1479.02600357 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0035 KE= 1.473833648954D+03 PE=-7.367027465073D+03 EE= 2.470546901883D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Wed Feb 28 23:46:57 2018, MaxMem= 3087007744 cpu: 9013.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 23:46:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60896285D+02 Leave Link 801 at Wed Feb 28 23:46:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 23:46:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 23:46:58 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 23:46:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 23:46:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43276 LenP2D= 92840. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Wed Feb 28 23:47:20 2018, MaxMem= 3087007744 cpu: 264.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 23:47:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 23:51:27 2018, MaxMem= 3087007744 cpu: 2950.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.70640184D-01-3.14419118D-02 2.59681232D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000544354 0.000146523 -0.000020338 2 6 0.000309822 0.000152785 0.000007631 3 6 0.000311652 0.000038601 0.000002272 4 6 0.000313982 0.000094681 0.000003007 5 6 0.000301431 -0.000200513 -0.000010364 6 6 0.000300884 -0.000152902 -0.000012396 7 6 0.000293315 -0.000323550 -0.000018643 8 8 -0.001050575 -0.000099903 -0.000782575 9 14 -0.001433973 0.000271933 -0.000536686 10 1 -0.000060866 -0.000023947 -0.000034162 11 6 0.000403187 -0.000073918 0.000317874 12 6 0.000274113 0.000024263 0.000103737 13 6 -0.000226044 -0.000019141 -0.000098572 14 6 -0.000211327 0.000053180 -0.000001005 15 6 0.000001375 -0.000128062 -0.000125528 16 6 0.000031788 0.000023108 0.000065297 17 6 0.000244234 -0.000158516 -0.000058771 18 6 0.000256988 -0.000083294 0.000038711 19 1 -0.000032738 0.000012762 0.000002485 20 1 -0.000001217 -0.000015293 -0.000017062 21 1 0.000003447 0.000007043 0.000011706 22 1 0.000034683 -0.000020798 -0.000007527 23 1 0.000037263 -0.000009275 0.000006795 24 1 0.000029537 -0.000022224 -0.000007951 25 1 0.000007313 0.000026374 0.000002153 26 6 0.000615806 -0.000289730 0.000568469 27 6 0.000454815 -0.000075794 0.000607421 28 1 0.000023856 -0.000045366 -0.000003351 29 1 0.000026457 0.000008057 0.000000097 30 1 0.000027022 0.000018751 0.000001512 31 1 0.000058131 -0.000026397 0.000075260 32 1 0.000067314 -0.000046840 0.000034515 33 1 0.000024472 0.000016453 0.000067713 34 1 0.000019411 0.000011313 0.000040767 35 1 0.000043950 -0.000017912 0.000015095 36 1 0.000024730 -0.000025988 -0.000001169 37 1 0.000024988 -0.000018595 -0.000001434 38 1 0.000048578 -0.000018305 0.000063261 39 8 -0.000732494 0.000194201 -0.000200589 40 1 -0.000038020 0.000017284 0.000000605 41 8 -0.001254119 0.000706302 -0.000076034 42 1 -0.000117527 0.000072647 -0.000022226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433973 RMS 0.000282063 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 23:51:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 300 Point Number: 63 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.065831 -0.368545 -1.065405 2 6 2.027059 -0.515119 0.759731 3 6 3.147755 -0.599334 1.583020 4 6 0.761436 -0.508482 1.351876 5 6 3.006697 -0.660255 2.963350 6 6 0.619242 -0.582244 2.729568 7 6 1.743951 -0.649264 3.540105 8 8 -0.967292 -0.476348 -1.684054 9 14 -2.225158 0.536800 -1.510009 10 1 -0.073327 -0.091975 -1.714779 11 6 2.074478 -2.142430 -1.644495 12 6 3.835762 -0.093797 -1.561438 13 6 -2.651839 0.998058 0.238302 14 6 -3.569188 0.244494 0.976215 15 6 -2.062380 2.106370 0.854347 16 6 -3.892681 0.589467 2.281169 17 6 -2.383567 2.456678 2.158896 18 6 -3.302686 1.699121 2.872130 19 1 -4.045312 -0.613550 0.516578 20 1 -1.341325 2.705256 0.308009 21 1 -4.610586 -0.001999 2.835534 22 1 -1.919357 3.320460 2.617922 23 1 -3.559671 1.973628 3.887668 24 1 3.817752 0.618365 -2.388215 25 1 4.421264 0.365687 -0.766087 26 6 3.215111 -2.201894 -2.661159 27 6 4.384599 -1.444893 -2.033547 28 1 1.638432 -0.691665 4.616618 29 1 4.142547 -0.613886 1.154450 30 1 -0.123376 -0.439626 0.729501 31 1 3.476763 -3.231259 -2.910861 32 1 2.912871 -1.705950 -3.588327 33 1 4.755997 -2.013881 -1.176807 34 1 2.274402 -2.806000 -0.801370 35 1 1.106363 -2.407790 -2.066822 36 1 3.888035 -0.716517 3.589840 37 1 -0.371584 -0.571388 3.166171 38 1 5.215349 -1.317975 -2.729277 39 8 -1.819101 1.887729 -2.345550 40 1 -2.408525 2.643686 -2.298302 41 8 -3.535082 -0.252685 -2.085418 42 1 -3.387399 -0.846961 -2.825226 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.00776 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. Point Number 64 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 23:51:27 2018, MaxMem= 3087007744 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.067040 -0.368226 -1.065462 2 6 0 2.028873 -0.514221 0.759767 3 6 0 3.149597 -0.599121 1.582995 4 6 0 0.763291 -0.507918 1.351907 5 6 0 3.008508 -0.661460 2.963260 6 6 0 0.621044 -0.583148 2.729518 7 6 0 1.745729 -0.651190 3.539988 8 8 0 -0.971964 -0.476759 -1.687532 9 14 0 -2.228820 0.537515 -1.511384 10 1 0 -0.077564 -0.093646 -1.717172 11 6 0 2.076885 -2.142885 -1.642599 12 6 0 3.837324 -0.093623 -1.560829 13 6 0 -2.653194 0.997951 0.237705 14 6 0 -3.570449 0.244822 0.976195 15 6 0 -2.062356 2.105605 0.853594 16 6 0 -3.892484 0.589599 2.281558 17 6 0 -2.382084 2.455715 2.158556 18 6 0 -3.301123 1.698613 2.872366 19 1 0 -4.047673 -0.612684 0.516701 20 1 0 -1.341389 2.704173 0.306792 21 1 0 -4.610340 -0.001508 2.836368 22 1 0 -1.916830 3.319010 2.617439 23 1 0 -3.556997 1.972970 3.888225 24 1 0 3.819720 0.616926 -2.388998 25 1 0 4.421799 0.367740 -0.765797 26 6 0 3.218832 -2.203644 -2.657718 27 6 0 4.387306 -1.445312 -2.029877 28 1 0 1.640173 -0.694880 4.616446 29 1 0 4.144395 -0.613332 1.154423 30 1 0 -0.121540 -0.438291 0.729582 31 1 0 3.481040 -3.233339 -2.905476 32 1 0 2.917633 -1.709242 -3.586049 33 1 0 4.757824 -2.012760 -1.171737 34 1 0 2.275792 -2.805305 -0.798330 35 1 0 1.109416 -2.409121 -2.065877 36 1 0 3.889824 -0.718376 3.589723 37 1 0 -0.369788 -0.572691 3.166116 38 1 0 5.218879 -1.319259 -2.724788 39 8 0 -1.822398 1.888616 -2.346459 40 1 0 -2.411281 2.644939 -2.298285 41 8 0 -3.540665 -0.249529 -2.085750 42 1 0 -3.395557 -0.842273 -2.827290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831456 0.000000 3 C 2.870465 1.393174 0.000000 4 C 2.750081 1.397271 2.399203 0.000000 5 C 4.147644 2.415936 1.388857 2.767857 0.000000 6 C 4.066814 2.422118 2.776392 1.386978 2.400157 7 C 4.625309 2.797957 2.409020 2.402792 1.388284 8 O 3.103916 3.872428 5.262945 3.500039 6.124389 9 Si 4.412893 4.938849 6.308288 4.271311 6.992109 10 H 2.258194 3.278594 4.643400 3.209034 5.634952 11 C 1.866172 2.902794 3.733413 3.655914 4.927116 12 C 1.858682 2.971963 3.257626 4.255037 4.634302 13 C 5.083827 4.947824 6.167076 3.896340 6.499013 14 C 6.027061 5.654678 6.799960 4.414644 6.931987 15 C 5.182135 4.859058 5.917095 3.881121 6.149878 16 C 6.901876 6.212627 7.175789 4.872888 7.046528 17 C 6.177672 5.498515 6.345296 4.396270 6.278759 18 C 6.971046 6.145613 6.968059 4.868268 6.737184 19 H 6.320815 6.082202 7.275841 4.884048 7.468448 20 H 4.789582 4.682084 5.719213 3.979883 6.107856 21 H 7.742491 6.975263 7.883191 5.597856 7.648430 22 H 6.559777 5.806304 6.487719 4.840454 6.342135 23 H 7.851752 6.868429 7.543748 5.590403 7.134539 24 H 2.407107 3.794912 4.207680 4.959981 5.562284 25 H 2.485224 2.971750 2.840799 4.316958 4.118556 26 C 2.688990 3.993665 4.534637 4.998226 5.832492 27 C 2.733834 3.769782 3.911625 5.044666 5.238982 28 H 5.707276 3.880425 3.389595 3.385423 2.146272 29 H 3.050143 2.154300 1.083282 3.388506 2.136456 30 H 2.831426 2.151964 3.384452 1.084003 3.851795 31 H 3.686994 4.789196 5.214915 5.739285 6.424945 32 H 2.979126 4.593919 5.291993 5.519763 6.633216 33 H 3.155330 3.663810 3.489028 4.958792 4.688744 34 H 2.460548 2.781673 3.361770 3.491299 4.391185 35 H 2.466399 3.524246 4.555514 3.926273 5.652706 36 H 5.011576 3.393150 2.142222 3.850626 1.082780 37 H 4.887350 3.398163 3.859151 2.139958 3.385545 38 H 3.686722 4.792322 4.832962 6.093438 6.137779 39 O 4.675683 5.500413 6.808096 5.109508 7.617982 40 H 5.536639 6.248755 7.517421 5.774281 8.245620 41 O 5.701003 6.259935 7.638161 5.514371 8.279726 42 H 5.759229 6.511454 7.896124 5.905379 8.635694 6 7 8 9 10 6 C 0.000000 7 C 1.387951 0.000000 8 O 4.696736 5.894341 0.000000 9 Si 5.230953 6.536545 1.624644 0.000000 10 H 4.527772 5.592225 0.973451 2.251359 0.000000 11 C 4.864942 5.403149 3.474691 5.073545 2.974322 12 C 5.384345 5.541118 4.826189 6.099089 3.918008 13 C 4.407907 5.742410 2.950906 1.857796 3.412770 14 C 4.618256 5.969725 3.790547 2.841423 4.423690 15 C 4.236640 5.414623 3.783502 2.842488 3.922364 16 C 4.684863 5.908693 5.041849 4.142089 5.568688 17 C 4.310390 5.347902 5.037880 4.143843 5.179895 18 C 4.539849 5.606961 5.563263 4.659962 5.887901 19 H 5.166657 6.534925 3.786437 2.957078 4.584905 20 H 4.530698 5.589483 3.772550 2.964406 3.677155 21 H 5.264703 6.427813 5.824888 4.986496 6.425674 22 H 4.656200 5.479774 5.816649 4.988109 5.815321 23 H 5.033127 5.926752 6.616090 5.742853 6.913598 24 H 6.153936 6.407998 4.964720 6.112394 4.018095 25 H 5.250444 5.171011 5.536738 6.694436 4.621932 26 C 6.196518 6.556806 4.635317 6.205236 4.025288 27 C 6.130245 6.215461 5.456837 6.926295 4.675452 28 H 2.147464 1.082503 6.827223 7.351068 6.589902 29 H 3.859513 3.383187 5.854271 7.003488 5.132354 30 H 2.138261 3.380888 2.562644 3.227190 2.471299 31 H 6.852463 7.157011 5.376929 6.983218 4.892177 32 H 6.813869 7.298852 4.500261 5.986496 3.882532 33 H 5.863151 5.755601 5.954479 7.445298 5.230819 34 H 4.485743 4.872595 4.093986 5.654593 3.706164 35 H 5.154464 5.909394 2.865189 4.487086 2.625250 36 H 3.382774 2.145724 7.179470 8.064512 6.655342 37 H 1.082809 2.149734 4.891802 5.154374 4.915423 38 H 7.171570 7.194200 6.333423 7.770984 5.528990 39 O 6.151875 7.337057 2.598542 1.639513 2.714739 40 H 6.700325 7.888640 3.491369 2.256932 3.644692 41 O 6.373220 7.730215 2.609298 1.634097 3.486147 42 H 6.861366 8.186059 2.703044 2.235329 3.577972 11 12 13 14 15 11 C 0.000000 12 C 2.702832 0.000000 13 C 5.981141 6.822982 0.000000 14 C 6.667204 7.837482 1.397829 0.000000 15 C 6.435368 6.743312 1.398323 2.398310 0.000000 16 C 7.648454 8.659137 2.424856 1.388003 2.772494 17 C 7.448376 7.682056 2.426570 2.774569 1.388426 18 C 8.004060 8.592016 2.802174 2.404477 2.403253 19 H 6.671904 8.170601 2.148616 1.083602 3.382909 20 H 6.243292 6.175333 2.153323 3.386032 1.084928 21 H 8.328603 9.524015 3.403291 2.145297 3.855327 22 H 7.995622 7.887602 3.404802 3.857300 2.145851 23 H 8.903421 9.414828 3.885076 3.386236 3.385340 24 H 3.348305 1.091355 6.995954 8.128812 6.879636 25 H 3.545510 1.089286 7.173543 8.180811 6.905568 26 C 1.529118 2.457211 7.287961 8.080510 7.667456 27 C 2.444307 1.532824 7.789744 8.672882 7.907057 28 H 6.439183 6.583897 6.361764 6.425343 5.975825 29 H 3.799665 2.781543 7.045837 7.764470 6.782836 30 H 3.655948 4.586652 2.951950 3.524547 3.202117 31 H 2.180734 3.434069 8.087783 8.768607 8.565289 32 H 2.161458 2.749104 7.279018 8.168699 7.685296 33 H 2.725083 2.163746 8.122444 8.892155 8.220568 34 H 1.091401 3.220715 6.311341 6.828670 6.757619 35 H 1.089056 3.613597 5.574214 6.180513 6.242291 36 H 5.717793 5.188569 7.549364 7.963287 7.133702 37 H 5.619205 6.346125 4.031929 3.963371 3.922475 38 H 3.423685 2.183044 8.724412 9.664156 8.806299 39 O 5.652683 6.048052 2.856818 4.098508 3.216365 40 H 6.595212 6.862115 3.033536 4.222138 3.216671 41 O 5.944582 7.398282 2.782490 3.101737 4.046208 42 H 5.748279 7.380986 3.651263 3.959654 4.900645 16 17 18 19 20 16 C 0.000000 17 C 2.403919 0.000000 18 C 1.388767 1.388294 0.000000 19 H 2.141095 3.858101 3.383576 0.000000 20 H 3.857358 2.138646 3.381402 4.285974 0.000000 21 H 1.082839 3.385632 2.146103 2.463937 4.940193 22 H 3.386105 1.082734 2.146379 4.940830 2.459318 23 H 2.146542 2.145978 1.082919 4.277095 4.274370 24 H 9.016260 7.907197 8.919552 8.476491 6.185542 25 H 8.857929 7.694433 8.640080 8.621948 6.310603 26 C 9.097773 8.733635 9.397832 8.087656 7.326022 27 C 9.554280 8.864853 9.645113 8.850266 7.449577 28 H 6.141000 5.669746 5.760818 7.011865 6.246310 29 H 8.204200 7.281638 7.983242 8.216852 6.466695 30 H 4.205379 3.940469 4.389491 3.935766 3.397332 31 H 9.792295 9.611762 10.183582 8.675289 8.296296 32 H 9.278534 8.856317 9.591534 8.157848 7.264414 33 H 9.670851 9.057395 9.750676 9.074569 7.850854 34 H 7.684967 7.623471 8.053649 6.820784 6.682787 35 H 7.274030 7.328235 7.791827 6.040899 6.146688 36 H 7.999151 7.173557 7.620115 8.512255 7.060954 37 H 3.813495 3.773030 3.719924 4.532972 4.456184 38 H 10.569966 9.791431 10.631375 9.842535 8.271372 39 O 5.233664 4.574932 5.427602 4.405228 2.817133 40 H 5.233866 4.460951 5.331321 4.605869 2.816843 41 O 4.461086 5.164763 5.332499 2.676133 4.391518 42 H 5.328933 6.063209 6.241081 3.414709 5.159395 21 22 23 24 25 21 H 0.000000 22 H 4.281211 0.000000 23 H 2.472751 2.473231 0.000000 24 H 9.937447 8.079213 9.780509 0.000000 25 H 9.730955 7.767528 9.375387 1.749108 0.000000 26 C 9.814802 9.203369 10.305598 2.896358 3.411526 27 C 10.330661 9.167248 10.479530 2.168859 2.210485 28 H 6.535927 5.723601 5.887130 7.453020 6.151028 29 H 8.935807 7.371714 8.571702 3.764942 2.174097 30 H 4.977816 4.572130 5.252959 5.135422 4.850544 31 H 10.434747 10.127826 11.081245 3.899487 4.293137 32 H 10.041623 9.334806 10.551981 2.767264 3.811849 33 H 10.386171 9.345406 10.517866 3.045819 2.438130 34 H 8.275936 8.170238 8.877902 4.077452 3.830747 35 H 7.908490 7.993941 8.742394 4.075183 4.513651 36 H 8.563541 7.138841 7.923863 6.126422 4.520309 37 H 4.291534 4.223709 4.142479 7.058787 6.269263 38 H 11.369982 10.048446 11.471126 2.412305 2.705355 39 O 6.181172 5.166742 6.472035 5.783814 6.618274 40 H 6.180956 4.986301 6.327489 6.553354 7.363772 41 O 5.043111 6.123013 6.374021 7.417411 8.094698 42 H 5.853171 7.010562 7.283529 7.374387 8.174653 26 27 28 29 30 26 C 0.000000 27 C 1.527934 0.000000 28 H 7.594867 7.230733 0.000000 29 H 4.232987 3.300146 4.273568 0.000000 30 H 5.074284 5.381301 4.275182 4.290609 0.000000 31 H 1.091059 2.187472 8.149349 4.877218 5.831340 32 H 1.094053 2.156680 8.363119 5.017772 5.429232 33 H 2.147806 1.093474 6.705193 2.783112 5.468287 34 H 2.169942 2.797282 5.846170 3.479895 3.699253 35 H 2.200485 3.416839 6.919087 4.775593 3.635108 36 H 6.456529 5.688218 2.472983 2.450821 4.934561 37 H 7.032443 7.098575 2.481598 4.942308 2.452833 38 H 2.187881 1.091011 8.190892 4.086701 6.420970 39 O 6.500575 7.055191 8.194259 7.356530 4.215381 40 H 7.438825 7.938702 8.682290 8.094097 4.890522 41 O 7.059499 8.017840 8.482856 8.348127 4.433074 42 H 6.755163 7.846814 8.988298 8.529790 4.851157 31 32 33 34 35 31 H 0.000000 32 H 1.761669 0.000000 33 H 2.475044 3.050792 0.000000 34 H 2.464934 3.063445 2.632118 0.000000 35 H 2.647426 2.463819 3.777231 1.767504 0.000000 36 H 6.977088 7.308808 5.010025 5.120096 6.524959 37 H 7.666301 7.595435 6.869001 5.263126 5.738839 38 H 2.591610 2.487889 1.762238 3.818552 4.302285 39 O 7.394145 6.078574 7.739510 6.420651 5.210067 40 H 8.345195 7.001040 8.623186 7.343275 6.163833 41 O 7.673292 6.789056 8.532838 6.482331 5.127132 42 H 7.280858 6.417454 8.401697 6.335169 4.830066 36 37 38 39 40 36 H 0.000000 37 H 4.283102 0.000000 38 H 6.480779 8.154344 0.000000 39 O 8.640841 6.209395 7.746817 0.000000 40 H 9.256589 6.661871 8.609072 0.959755 0.000000 41 O 9.361783 6.143370 8.847729 2.755372 3.114262 42 H 9.709283 6.719291 8.628241 3.188069 3.661870 41 42 41 O 0.000000 42 H 0.960356 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3440967 0.1772421 0.1305674 Leave Link 202 at Wed Feb 28 23:51:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1943.2132082795 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029266053 Hartrees. Nuclear repulsion after empirical dispersion term = 1943.2102816742 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3701 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 229 GePol: Fraction of low-weight points (<1% of avg) = 6.19% GePol: Cavity surface area = 415.272 Ang**2 GePol: Cavity volume = 518.307 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158242463 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1943.1944574279 Hartrees. Leave Link 301 at Wed Feb 28 23:51:28 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43272 LenP2D= 92828. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.41D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 23:51:31 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 23:51:31 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000093 -0.000043 0.000086 Rot= 1.000000 0.000008 0.000007 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46229784055 Leave Link 401 at Wed Feb 28 23:51:39 2018, MaxMem= 3087007744 cpu: 95.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 1.05D-14 for 1806 171. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-14 for 2358 1651. E= -1479.02608000214 DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02608000214 IErMin= 1 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.36D-06 MaxDP=5.78D-04 OVMax= 5.50D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.36D-06 CP: 1.00D+00 E= -1479.02609331763 Delta-E= -0.000013315493 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02609331763 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.54D-04 DE=-1.33D-05 OVMax= 1.48D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.10D+00 E= -1479.02609392525 Delta-E= -0.000000607612 Rises=F Damp=F DIIS: error= 7.15D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02609392525 IErMin= 3 ErrMin= 7.15D-06 ErrMax= 7.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-01 0.268D+00 0.771D+00 Coeff: -0.388D-01 0.268D+00 0.771D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.76D-07 MaxDP=4.55D-05 DE=-6.08D-07 OVMax= 4.52D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 1.11D+00 9.16D-01 E= -1479.02609395671 Delta-E= -0.000000031462 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02609395671 IErMin= 4 ErrMin= 4.88D-06 ErrMax= 4.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 4.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.897D-01 0.399D+00 0.688D+00 Coeff: 0.252D-02-0.897D-01 0.399D+00 0.688D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=3.26D-05 DE=-3.15D-08 OVMax= 2.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.11D+00 1.06D+00 7.78D-01 E= -1479.02609397184 Delta-E= -0.000000015128 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02609397184 IErMin= 5 ErrMin= 5.51D-07 ErrMax= 5.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-02-0.391D-01 0.868D-01 0.208D+00 0.742D+00 Coeff: 0.242D-02-0.391D-01 0.868D-01 0.208D+00 0.742D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=3.19D-06 DE=-1.51D-08 OVMax= 6.74D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 1.11D+00 1.07D+00 8.04D-01 9.67D-01 E= -1479.02609397225 Delta-E= -0.000000000412 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02609397225 IErMin= 6 ErrMin= 2.83D-07 ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-11 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.498D-02-0.128D-01 0.283D-03 0.292D+00 0.725D+00 Coeff: 0.657D-03-0.498D-02-0.128D-01 0.283D-03 0.292D+00 0.725D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=6.85D-07 DE=-4.12D-10 OVMax= 2.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.11D+00 1.07D+00 8.14D-01 1.03D+00 CP: 9.12D-01 E= -1479.02609397231 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 9.38D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02609397231 IErMin= 7 ErrMin= 9.38D-08 ErrMax= 9.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-12 BMatP= 7.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-04 0.292D-02-0.163D-01-0.261D-01 0.269D-01 0.286D+00 Coeff-Com: 0.727D+00 Coeff: -0.362D-04 0.292D-02-0.163D-01-0.261D-01 0.269D-01 0.286D+00 Coeff: 0.727D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=3.40D-07 DE=-6.09D-11 OVMax= 1.05D-06 Error on total polarization charges = 0.00906 SCF Done: E(RM062X) = -1479.02609397 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0035 KE= 1.473831825423D+03 PE=-7.366171021940D+03 EE= 2.470118645117D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 00:04:13 2018, MaxMem= 3087007744 cpu: 8983.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 00:04:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61044269D+02 Leave Link 801 at Thu Mar 1 00:04:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 00:04:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 00:04:14 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 00:04:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 00:04:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43272 LenP2D= 92828. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 00:04:37 2018, MaxMem= 3087007744 cpu: 265.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 00:04:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 00:08:43 2018, MaxMem= 3087007744 cpu: 2949.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.70257711D-01-3.16212775D-02 2.60403416D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000488124 0.000123351 -0.000028239 2 6 0.000288327 0.000143301 0.000004249 3 6 0.000295548 0.000031607 -0.000008627 4 6 0.000296343 0.000091002 0.000008530 5 6 0.000295719 -0.000197076 -0.000020158 6 6 0.000293741 -0.000145514 -0.000005211 7 6 0.000291856 -0.000312081 -0.000019398 8 8 -0.001005426 -0.000079336 -0.000746630 9 14 -0.001381595 0.000274886 -0.000521843 10 1 -0.000058391 -0.000022080 -0.000032235 11 6 0.000390194 -0.000078864 0.000305873 12 6 0.000245966 0.000034295 0.000095522 13 6 -0.000219756 -0.000014880 -0.000097721 14 6 -0.000205369 0.000054513 -0.000003765 15 6 0.000005459 -0.000125018 -0.000121190 16 6 0.000034451 0.000021383 0.000062172 17 6 0.000245565 -0.000158958 -0.000054673 18 6 0.000257091 -0.000086068 0.000039046 19 1 -0.000031973 0.000012919 0.000002079 20 1 -0.000000797 -0.000014906 -0.000016461 21 1 0.000003632 0.000006729 0.000011221 22 1 0.000034661 -0.000020992 -0.000006973 23 1 0.000037095 -0.000009756 0.000006742 24 1 0.000026192 -0.000022134 -0.000008703 25 1 0.000004452 0.000028007 0.000000591 26 6 0.000609291 -0.000287089 0.000563709 27 6 0.000439188 -0.000060726 0.000604919 28 1 0.000024390 -0.000043651 -0.000003279 29 1 0.000024839 0.000007034 -0.000001562 30 1 0.000025077 0.000018158 0.000002222 31 1 0.000058338 -0.000025689 0.000075447 32 1 0.000067043 -0.000047347 0.000034204 33 1 0.000023123 0.000018408 0.000067471 34 1 0.000017897 0.000010724 0.000039434 35 1 0.000043250 -0.000018026 0.000013563 36 1 0.000024626 -0.000025509 -0.000002531 37 1 0.000024645 -0.000017554 -0.000000200 38 1 0.000047307 -0.000016527 0.000063377 39 8 -0.000716451 0.000196268 -0.000198268 40 1 -0.000037823 0.000016837 -0.000000029 41 8 -0.001194495 0.000671427 -0.000080823 42 1 -0.000111355 0.000068934 -0.000021853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381595 RMS 0.000271642 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 00:08:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 300 Point Number: 64 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.067040 -0.368226 -1.065462 2 6 2.028873 -0.514221 0.759767 3 6 3.149597 -0.599121 1.582995 4 6 0.763291 -0.507918 1.351907 5 6 3.008508 -0.661460 2.963260 6 6 0.621044 -0.583148 2.729518 7 6 1.745729 -0.651190 3.539988 8 8 -0.971964 -0.476759 -1.687532 9 14 -2.228820 0.537515 -1.511384 10 1 -0.077564 -0.093646 -1.717172 11 6 2.076885 -2.142885 -1.642599 12 6 3.837324 -0.093623 -1.560829 13 6 -2.653194 0.997951 0.237705 14 6 -3.570449 0.244822 0.976195 15 6 -2.062356 2.105605 0.853594 16 6 -3.892484 0.589599 2.281558 17 6 -2.382084 2.455715 2.158556 18 6 -3.301123 1.698613 2.872366 19 1 -4.047673 -0.612684 0.516701 20 1 -1.341389 2.704173 0.306792 21 1 -4.610340 -0.001508 2.836368 22 1 -1.916830 3.319010 2.617439 23 1 -3.556997 1.972970 3.888225 24 1 3.819720 0.616926 -2.388998 25 1 4.421799 0.367740 -0.765797 26 6 3.218832 -2.203644 -2.657718 27 6 4.387306 -1.445312 -2.029877 28 1 1.640173 -0.694880 4.616446 29 1 4.144395 -0.613332 1.154423 30 1 -0.121540 -0.438291 0.729582 31 1 3.481040 -3.233339 -2.905476 32 1 2.917633 -1.709242 -3.586049 33 1 4.757824 -2.012760 -1.171737 34 1 2.275792 -2.805305 -0.798330 35 1 1.109416 -2.409121 -2.065877 36 1 3.889824 -0.718376 3.589723 37 1 -0.369788 -0.572691 3.166116 38 1 5.218879 -1.319259 -2.724788 39 8 -1.822398 1.888616 -2.346459 40 1 -2.411281 2.644939 -2.298285 41 8 -3.540665 -0.249529 -2.085750 42 1 -3.395557 -0.842273 -2.827290 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.11927 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. Point Number 65 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 00:08:44 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.068158 -0.367951 -1.065539 2 6 0 2.030617 -0.513351 0.759783 3 6 0 3.151404 -0.598944 1.582902 4 6 0 0.765102 -0.507357 1.351972 5 6 0 3.010346 -0.662685 2.963107 6 6 0 0.622863 -0.584038 2.729510 7 6 0 1.747559 -0.653112 3.539863 8 8 0 -0.976592 -0.477091 -1.690967 9 14 0 -2.232470 0.538261 -1.512768 10 1 0 -0.081757 -0.095228 -1.719510 11 6 0 2.079296 -2.143383 -1.640711 12 6 0 3.838766 -0.093383 -1.560248 13 6 0 -2.654558 0.997866 0.237092 14 6 0 -3.571717 0.245170 0.976156 15 6 0 -2.062305 2.104833 0.852842 16 6 0 -3.892264 0.589725 2.281941 17 6 0 -2.380542 2.454716 2.158229 18 6 0 -3.299505 1.698070 2.872612 19 1 0 -4.050061 -0.611779 0.516794 20 1 0 -1.341425 2.703082 0.305577 21 1 0 -4.610072 -0.001024 2.837196 22 1 0 -1.914216 3.317500 2.616983 23 1 0 -3.554244 1.972255 3.888803 24 1 0 3.821509 0.615464 -2.389879 25 1 0 4.422163 0.369995 -0.765580 26 6 0 3.222641 -2.205435 -2.654188 27 6 0 4.390011 -1.445653 -2.026097 28 1 0 1.642013 -0.698077 4.616268 29 1 0 4.146186 -0.612835 1.154279 30 1 0 -0.119774 -0.436954 0.729736 31 1 0 3.485485 -3.235461 -2.899903 32 1 0 2.922527 -1.712669 -3.583740 33 1 0 4.759628 -2.011471 -1.166495 34 1 0 2.277119 -2.804638 -0.795274 35 1 0 1.112512 -2.410514 -2.065014 36 1 0 3.891668 -0.720264 3.589502 37 1 0 -0.367954 -0.573962 3.166148 38 1 0 5.222444 -1.320460 -2.720142 39 8 0 -1.825733 1.889542 -2.347388 40 1 0 -2.414113 2.646203 -2.298310 41 8 0 -3.546167 -0.246426 -2.086116 42 1 0 -3.403555 -0.837651 -2.829348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831489 0.000000 3 C 2.870718 1.393203 0.000000 4 C 2.749863 1.397230 2.399198 0.000000 5 C 4.147840 2.415948 1.388857 2.767851 0.000000 6 C 4.066690 2.422105 2.776410 1.386984 2.400173 7 C 4.625346 2.797945 2.409026 2.402776 1.388297 8 O 3.110237 3.879536 5.270049 3.506265 6.131111 9 Si 4.417764 4.944117 6.313677 4.276154 6.997346 10 H 2.263666 3.283876 4.648976 3.212634 5.640035 11 C 1.866309 2.902025 3.731808 3.655112 4.924882 12 C 1.858811 2.971249 3.256908 4.254387 4.633694 13 C 5.085897 4.950540 6.170105 3.899068 6.502286 14 C 6.029313 5.657589 6.803015 4.417639 6.935108 15 C 5.182236 4.859584 5.918290 3.881611 6.151761 16 C 6.902854 6.214038 7.177384 4.874371 7.048301 17 C 6.176654 5.497580 6.344940 4.395339 6.279147 18 C 6.970601 6.145293 6.968059 4.867986 6.737623 19 H 6.324226 6.086327 7.279962 4.888171 7.472374 20 H 4.789202 4.682137 5.720179 3.979864 6.109726 21 H 7.743689 6.976881 7.884876 5.599532 7.650125 22 H 6.557653 5.803991 6.486012 4.838236 6.341370 23 H 7.850699 6.867290 7.542808 5.589342 7.133979 24 H 2.407327 3.794982 4.207947 4.960222 5.562922 25 H 2.485132 2.970947 2.840606 4.316002 4.118587 26 C 2.689421 3.992402 4.531978 4.997228 5.829164 27 C 2.734066 3.767898 3.908445 5.042987 5.235329 28 H 5.707322 3.880414 3.389601 3.385407 2.146283 29 H 3.050535 2.154335 1.083284 3.388501 2.136463 30 H 2.831045 2.151957 3.384485 1.084039 3.851824 31 H 3.687319 4.787465 5.211369 5.737723 6.420266 32 H 2.979857 4.593481 5.290270 5.519829 6.631092 33 H 3.155212 3.660931 3.484365 4.955933 4.683249 34 H 2.460519 2.780102 3.359343 3.489178 4.387598 35 H 2.466633 3.524433 4.554795 3.926639 5.651432 36 H 5.011858 3.393174 2.142231 3.850621 1.082781 37 H 4.887152 3.398148 3.859167 2.139974 3.385559 38 H 3.687073 4.790518 4.829698 6.091892 6.133952 39 O 4.679935 5.504529 6.812608 5.113004 7.622524 40 H 5.540361 6.252227 7.521287 5.777275 8.249606 41 O 5.707625 6.266651 7.644829 5.520468 8.285878 42 H 5.768127 6.520526 7.905215 5.913564 8.644147 6 7 8 9 10 6 C 0.000000 7 C 1.387943 0.000000 8 O 4.702160 5.900302 0.000000 9 Si 5.235400 6.541337 1.624785 0.000000 10 H 4.530916 5.596305 0.973327 2.251582 0.000000 11 C 4.863290 5.400861 3.481021 5.079263 2.978472 12 C 5.383753 5.540538 4.832390 6.104190 3.923756 13 C 4.410902 5.745664 2.951013 1.857796 3.412104 14 C 4.621291 5.972788 3.790762 2.841519 4.422930 15 C 4.238165 5.416771 3.783658 2.842396 3.921713 16 C 4.686620 5.910552 5.042146 4.142148 5.567831 17 C 4.310549 5.348712 5.038142 4.143784 5.179139 18 C 4.540205 5.607685 5.563587 4.659966 5.887054 19 H 5.170406 6.538582 3.786629 2.957254 4.584247 20 H 4.532001 5.591642 3.772637 2.964252 3.676721 21 H 5.266413 6.429497 5.825210 4.986583 6.424802 22 H 4.655258 5.479604 5.816914 4.988016 5.814618 23 H 5.032576 5.926502 6.616451 5.742856 6.912729 24 H 6.154534 6.408774 4.970305 6.117675 4.023675 25 H 5.249812 5.170792 5.542604 6.698564 4.627279 26 C 6.194512 6.553765 4.642039 6.212001 4.030588 27 C 6.127772 6.212131 5.463594 6.932293 4.681276 28 H 2.147447 1.082502 6.832799 7.355627 6.593701 29 H 3.859533 3.383200 5.861460 7.008953 5.138295 30 H 2.138280 3.380898 2.568180 3.231618 2.473262 31 H 6.849448 7.152586 5.383332 6.990002 4.896897 32 H 6.813178 7.297186 4.506925 5.994131 3.888083 33 H 5.859116 5.750434 5.961008 7.450536 5.236107 34 H 4.482380 4.868564 4.099558 5.659167 3.709368 35 H 5.153953 5.908163 2.870957 4.493235 2.627965 36 H 3.382784 2.145734 7.186268 8.069828 6.660659 37 H 1.082807 2.149726 4.896059 5.158073 4.917392 38 H 7.169182 7.190816 6.340230 7.777425 5.535070 39 O 6.155413 7.341200 2.598631 1.639507 2.715695 40 H 6.703481 7.892354 3.491461 2.256875 3.645592 41 O 6.378483 7.735668 2.609993 1.634093 3.487033 42 H 6.868571 8.193588 2.704823 2.235611 3.580123 11 12 13 14 15 11 C 0.000000 12 C 2.702722 0.000000 13 C 5.983558 6.825284 0.000000 14 C 6.669867 7.839848 1.397837 0.000000 15 C 6.435683 6.743723 1.398316 2.398307 0.000000 16 C 7.649616 8.660132 2.424852 1.388000 2.772477 17 C 7.447457 7.681124 2.426574 2.774578 1.388426 18 C 8.003646 8.591534 2.802179 2.404488 2.403245 19 H 6.676051 8.174131 2.148632 1.083600 3.382910 20 H 6.243204 6.175426 2.153316 3.386031 1.084928 21 H 8.330006 9.525172 3.403286 2.145288 3.855309 22 H 7.993581 7.885441 3.404804 3.857309 2.145853 23 H 8.902291 9.413586 3.885082 3.386243 3.385339 24 H 3.347805 1.091352 6.999047 8.131857 6.881332 25 H 3.545695 1.089297 7.174926 8.182380 6.904874 26 C 1.529125 2.457047 7.291235 8.083821 7.668659 27 C 2.444331 1.532814 7.792225 8.675340 7.907378 28 H 6.436608 6.583368 6.365055 6.428305 5.978433 29 H 3.798235 2.780826 7.048809 7.767492 6.783948 30 H 3.656067 4.586077 2.954072 3.527311 3.201448 31 H 2.180725 3.433968 8.090854 8.771700 8.566201 32 H 2.161461 2.748837 7.283518 8.173187 7.687986 33 H 2.725154 2.163814 8.123812 8.893520 8.219517 34 H 1.091401 3.220998 6.312389 6.829947 6.756464 35 H 1.089066 3.613357 5.577416 6.184123 6.243534 36 H 5.715339 5.188035 7.552728 7.966413 7.135844 37 H 5.617652 6.345570 4.034671 3.966250 3.924048 38 H 3.423704 2.183034 8.727372 9.667010 8.807180 39 O 5.658015 6.052944 2.856846 4.098581 3.216176 40 H 6.600250 6.866481 3.033659 4.222219 3.216614 41 O 5.953374 7.405214 2.782180 3.101585 4.045707 42 H 5.760161 7.390248 3.651462 3.960132 4.900580 16 17 18 19 20 16 C 0.000000 17 C 2.403913 0.000000 18 C 1.388771 1.388290 0.000000 19 H 2.141087 3.858107 3.383580 0.000000 20 H 3.857340 2.138637 3.381389 4.285980 0.000000 21 H 1.082839 3.385625 2.146104 2.463919 4.940176 22 H 3.386101 1.082733 2.146374 4.940836 2.459308 23 H 2.146544 2.145980 1.082919 4.277091 4.274364 24 H 9.018252 7.907817 8.920464 8.480359 6.187045 25 H 8.858068 7.692303 8.638541 8.624787 6.309487 26 C 9.099460 8.733386 9.397939 8.092408 7.326967 27 C 9.555001 8.863512 9.644117 8.854178 7.449702 28 H 6.142942 5.671244 5.761984 7.015186 6.249067 29 H 8.205758 7.281206 7.983186 8.221001 6.467571 30 H 4.206554 3.938708 4.388728 3.939932 3.395905 31 H 9.793607 9.611091 10.183208 8.679975 8.297014 32 H 9.281628 8.857756 9.593295 8.163536 7.266838 33 H 9.670221 9.054427 9.748061 9.077622 7.849640 34 H 7.684546 7.620879 8.051491 6.823736 6.681371 35 H 7.276348 7.328552 7.792722 6.045936 6.147388 36 H 8.000961 7.174235 7.620711 8.516123 7.063194 37 H 3.815331 3.773499 3.720522 4.536344 4.457525 38 H 10.571071 9.790600 10.630805 9.846793 8.272136 39 O 5.233619 4.574693 5.427436 4.405426 2.816846 40 H 5.233806 4.460777 5.331163 4.606037 2.816757 41 O 4.460814 5.164234 5.332063 2.676291 4.390978 42 H 5.329307 6.063180 6.241238 3.415502 5.159160 21 22 23 24 25 21 H 0.000000 22 H 4.281207 0.000000 23 H 2.472748 2.473237 0.000000 24 H 9.939514 8.078874 9.780821 0.000000 25 H 9.731337 7.763969 9.373025 1.749110 0.000000 26 C 9.816625 9.201921 10.304853 2.895855 3.411530 27 C 10.331508 9.164556 10.477563 2.168809 2.210545 28 H 6.537549 5.724401 5.887356 7.453972 6.150960 29 H 8.937482 7.369905 8.570702 3.764995 2.174391 30 H 4.979377 4.569207 5.251627 5.135494 4.849364 31 H 10.436183 10.125912 11.079919 3.899059 4.293252 32 H 10.044809 9.335183 10.553015 2.766528 3.811617 33 H 10.385697 9.340922 10.514113 3.045903 2.438441 34 H 8.275777 8.166478 8.874913 4.077377 3.831500 35 H 7.911085 7.993268 8.742724 4.074402 4.513707 36 H 8.565211 7.138460 7.923436 6.127160 4.520712 37 H 4.293254 4.223267 4.142209 7.059446 6.268554 38 H 11.371160 10.046267 11.469541 2.412362 2.705254 39 O 6.181156 5.166417 6.471836 5.789337 6.621733 40 H 6.180895 4.986044 6.327280 6.558603 7.366482 41 O 5.042927 6.122416 6.373560 7.424135 8.100499 42 H 5.853660 7.010416 7.283669 7.382834 8.182874 26 27 28 29 30 26 C 0.000000 27 C 1.527914 0.000000 28 H 7.591446 7.227128 0.000000 29 H 4.230099 3.296639 4.273584 0.000000 30 H 5.074466 5.380543 4.275186 4.290640 0.000000 31 H 1.091061 2.187491 8.144294 4.873508 5.831278 32 H 1.094054 2.156632 8.361175 5.015556 5.430388 33 H 2.147832 1.093473 6.699618 2.778216 5.466567 34 H 2.169934 2.797513 5.841725 3.478243 3.698199 35 H 2.200416 3.416793 6.917539 4.774797 3.636495 36 H 6.452674 5.684144 2.472992 2.450843 4.934591 37 H 7.030675 7.096301 2.481576 4.942326 2.452849 38 H 2.187862 1.091016 8.187171 4.082916 6.420399 39 O 6.507615 7.061319 8.198386 7.361208 4.218006 40 H 7.445673 7.944400 8.686067 8.098100 4.892740 41 O 7.069454 8.026498 8.487824 8.355041 4.439087 42 H 6.768160 7.858407 8.995245 8.539229 4.859100 31 32 33 34 35 31 H 0.000000 32 H 1.761661 0.000000 33 H 2.475135 3.050787 0.000000 34 H 2.464795 3.063411 2.632445 0.000000 35 H 2.647371 2.463670 3.777305 1.767451 0.000000 36 H 6.971627 7.306128 5.004006 5.116410 6.523359 37 H 7.663520 7.595058 6.865153 5.259772 5.738446 38 H 2.591634 2.487820 1.762247 3.818748 4.302203 39 O 7.401349 6.086909 7.744637 6.424779 5.215698 40 H 8.352313 7.009410 8.627717 7.347002 6.169433 41 O 7.683794 6.799760 8.540920 6.490099 5.136829 42 H 7.294748 6.430714 8.413115 6.346382 4.842826 36 37 38 39 40 36 H 0.000000 37 H 4.283107 0.000000 38 H 6.476327 8.152191 0.000000 39 O 8.645601 6.212330 7.753699 0.000000 40 H 9.260794 6.664572 8.615646 0.959758 0.000000 41 O 9.367953 6.147731 8.856865 2.755090 3.113499 42 H 9.717803 6.725353 8.640190 3.187380 3.660360 41 42 41 O 0.000000 42 H 0.960353 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3439965 0.1770819 0.1304663 Leave Link 202 at Thu Mar 1 00:08:44 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1942.7944288610 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029252612 Hartrees. Nuclear repulsion after empirical dispersion term = 1942.7915035999 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3706 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.51D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.29% GePol: Cavity surface area = 415.365 Ang**2 GePol: Cavity volume = 518.425 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158244916 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1942.7756791083 Hartrees. Leave Link 301 at Thu Mar 1 00:08:45 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43266 LenP2D= 92808. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.41D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 00:08:48 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 00:08:48 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000095 -0.000043 0.000087 Rot= 1.000000 0.000008 0.000007 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46237854121 Leave Link 401 at Thu Mar 1 00:08:56 2018, MaxMem= 3087007744 cpu: 93.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 3331. Iteration 1 A*A^-1 deviation from orthogonality is 7.41D-15 for 1471 1234. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 2072. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-14 for 1969 1913. E= -1479.02616711677 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02616711677 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.29D-06 MaxDP=5.74D-04 OVMax= 5.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.29D-06 CP: 1.00D+00 E= -1479.02618067459 Delta-E= -0.000013557823 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02618067459 IErMin= 2 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.49D-04 DE=-1.36D-05 OVMax= 1.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.10D+00 E= -1479.02618129584 Delta-E= -0.000000621247 Rises=F Damp=F DIIS: error= 7.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02618129584 IErMin= 3 ErrMin= 7.03D-06 ErrMax= 7.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 2.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-01 0.261D+00 0.777D+00 Coeff: -0.382D-01 0.261D+00 0.777D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=4.37D-05 DE=-6.21D-07 OVMax= 4.44D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.55D-07 CP: 1.00D+00 1.11D+00 9.19D-01 E= -1479.02618132706 Delta-E= -0.000000031218 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02618132706 IErMin= 4 ErrMin= 4.90D-06 ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 4.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.896D-01 0.403D+00 0.684D+00 Coeff: 0.253D-02-0.896D-01 0.403D+00 0.684D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=3.16D-05 DE=-3.12D-08 OVMax= 2.18D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.11D+00 1.06D+00 7.77D-01 E= -1479.02618134228 Delta-E= -0.000000015216 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02618134228 IErMin= 5 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-02-0.392D-01 0.879D-01 0.208D+00 0.741D+00 Coeff: 0.244D-02-0.392D-01 0.879D-01 0.208D+00 0.741D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=3.11D-06 DE=-1.52D-08 OVMax= 6.77D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.00D+00 1.11D+00 1.07D+00 8.04D-01 9.71D-01 E= -1479.02618134279 Delta-E= -0.000000000510 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02618134279 IErMin= 6 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-11 BMatP= 4.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-03-0.495D-02-0.130D-01 0.245D-03 0.291D+00 0.726D+00 Coeff: 0.658D-03-0.495D-02-0.130D-01 0.245D-03 0.291D+00 0.726D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=7.15D-07 DE=-5.10D-10 OVMax= 2.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.11D+00 1.07D+00 8.14D-01 1.03D+00 CP: 9.15D-01 E= -1479.02618134287 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 9.66D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02618134287 IErMin= 7 ErrMin= 9.66D-08 ErrMax= 9.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-12 BMatP= 7.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-04 0.295D-02-0.164D-01-0.260D-01 0.260D-01 0.284D+00 Coeff-Com: 0.730D+00 Coeff: -0.393D-04 0.295D-02-0.164D-01-0.260D-01 0.260D-01 0.284D+00 Coeff: 0.730D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=3.38D-07 DE=-8.50D-11 OVMax= 1.07D-06 Error on total polarization charges = 0.00906 SCF Done: E(RM062X) = -1479.02618134 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0035 KE= 1.473830064197D+03 PE=-7.365330056151D+03 EE= 2.469698131503D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 00:21:33 2018, MaxMem= 3087007744 cpu: 9022.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 00:21:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61182092D+02 Leave Link 801 at Thu Mar 1 00:21:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 00:21:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 00:21:34 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 00:21:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 00:21:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43266 LenP2D= 92808. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 00:21:56 2018, MaxMem= 3087007744 cpu: 264.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 00:21:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 00:26:03 2018, MaxMem= 3087007744 cpu: 2955.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.69984886D-01-3.18104937D-02 2.61156391D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000434422 0.000101210 -0.000035590 2 6 0.000267818 0.000133965 0.000001040 3 6 0.000280073 0.000024706 -0.000019140 4 6 0.000279368 0.000087282 0.000013561 5 6 0.000290118 -0.000193580 -0.000029519 6 6 0.000286803 -0.000138296 0.000001561 7 6 0.000290307 -0.000300585 -0.000020190 8 8 -0.000961585 -0.000060360 -0.000712317 9 14 -0.001330829 0.000277132 -0.000507494 10 1 -0.000056040 -0.000020323 -0.000030392 11 6 0.000377647 -0.000083372 0.000294081 12 6 0.000219282 0.000043751 0.000088139 13 6 -0.000213769 -0.000010577 -0.000096944 14 6 -0.000199817 0.000056014 -0.000006589 15 6 0.000009104 -0.000121804 -0.000117041 16 6 0.000036896 0.000019710 0.000059084 17 6 0.000246630 -0.000159302 -0.000050670 18 6 0.000257198 -0.000088923 0.000039445 19 1 -0.000031251 0.000013099 0.000001673 20 1 -0.000000409 -0.000014503 -0.000015881 21 1 0.000003802 0.000006410 0.000010745 22 1 0.000034616 -0.000021173 -0.000006427 23 1 0.000036943 -0.000010259 0.000006699 24 1 0.000023067 -0.000022033 -0.000009328 25 1 0.000001705 0.000029418 -0.000000882 26 6 0.000602640 -0.000283950 0.000558718 27 6 0.000424052 -0.000046209 0.000602198 28 1 0.000024880 -0.000041931 -0.000003210 29 1 0.000023273 0.000006012 -0.000003165 30 1 0.000023245 0.000017559 0.000002899 31 1 0.000058465 -0.000024917 0.000075559 32 1 0.000066778 -0.000047745 0.000033969 33 1 0.000021802 0.000020260 0.000067168 34 1 0.000016432 0.000010157 0.000038088 35 1 0.000042409 -0.000018116 0.000012102 36 1 0.000024514 -0.000025023 -0.000003820 37 1 0.000024311 -0.000016540 0.000000970 38 1 0.000046062 -0.000014803 0.000063464 39 8 -0.000700363 0.000197940 -0.000195840 40 1 -0.000037528 0.000016410 -0.000000537 41 8 -0.001137529 0.000637761 -0.000084858 42 1 -0.000105545 0.000065527 -0.000021331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330829 RMS 0.000261719 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 00:26:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 300 Point Number: 65 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.068158 -0.367951 -1.065539 2 6 2.030617 -0.513351 0.759783 3 6 3.151404 -0.598944 1.582902 4 6 0.765102 -0.507357 1.351972 5 6 3.010346 -0.662685 2.963107 6 6 0.622863 -0.584038 2.729510 7 6 1.747559 -0.653112 3.539863 8 8 -0.976592 -0.477091 -1.690967 9 14 -2.232470 0.538261 -1.512768 10 1 -0.081757 -0.095228 -1.719510 11 6 2.079296 -2.143383 -1.640711 12 6 3.838766 -0.093383 -1.560248 13 6 -2.654558 0.997866 0.237092 14 6 -3.571717 0.245170 0.976156 15 6 -2.062305 2.104833 0.852842 16 6 -3.892264 0.589725 2.281941 17 6 -2.380542 2.454716 2.158229 18 6 -3.299505 1.698070 2.872612 19 1 -4.050061 -0.611779 0.516794 20 1 -1.341425 2.703082 0.305577 21 1 -4.610072 -0.001024 2.837196 22 1 -1.914216 3.317500 2.616983 23 1 -3.554244 1.972255 3.888803 24 1 3.821509 0.615464 -2.389879 25 1 4.422163 0.369995 -0.765580 26 6 3.222641 -2.205435 -2.654188 27 6 4.390011 -1.445653 -2.026097 28 1 1.642013 -0.698077 4.616268 29 1 4.146186 -0.612835 1.154279 30 1 -0.119774 -0.436954 0.729736 31 1 3.485485 -3.235461 -2.899903 32 1 2.922527 -1.712669 -3.583740 33 1 4.759628 -2.011471 -1.166495 34 1 2.277119 -2.804638 -0.795274 35 1 1.112512 -2.410514 -2.065014 36 1 3.891668 -0.720264 3.589502 37 1 -0.367954 -0.573962 3.166148 38 1 5.222444 -1.320460 -2.720142 39 8 -1.825733 1.889542 -2.347388 40 1 -2.414113 2.646203 -2.298310 41 8 -3.546167 -0.246426 -2.086116 42 1 -3.403555 -0.837651 -2.829348 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.23078 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. Point Number 66 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 00:26:03 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.069182 -0.367720 -1.065637 2 6 0 2.032290 -0.512511 0.759780 3 6 0 3.153174 -0.598806 1.582740 4 6 0 0.766866 -0.506802 1.352070 5 6 0 3.012210 -0.663929 2.962889 6 6 0 0.624699 -0.584912 2.729543 7 6 0 1.749442 -0.655024 3.539727 8 8 0 -0.981172 -0.477345 -1.694355 9 14 0 -2.236105 0.539037 -1.514161 10 1 0 -0.085902 -0.096721 -1.721791 11 6 0 2.081708 -2.143925 -1.638835 12 6 0 3.840086 -0.093076 -1.559692 13 6 0 -2.655930 0.997806 0.236462 14 6 0 -3.572993 0.245540 0.976098 15 6 0 -2.062231 2.104056 0.852090 16 6 0 -3.892022 0.589845 2.282318 17 6 0 -2.378941 2.453681 2.157917 18 6 0 -3.297830 1.697491 2.872869 19 1 0 -4.052478 -0.610832 0.516856 20 1 0 -1.341433 2.701986 0.304366 21 1 0 -4.609782 -0.000548 2.838014 22 1 0 -1.911515 3.315929 2.616557 23 1 0 -3.551409 1.971479 3.889404 24 1 0 3.823119 0.613981 -2.390852 25 1 0 4.422353 0.372449 -0.765434 26 6 0 3.226536 -2.207266 -2.650570 27 6 0 4.392712 -1.445914 -2.022206 28 1 0 1.643953 -0.701251 4.616085 29 1 0 4.147920 -0.612397 1.154016 30 1 0 -0.118079 -0.435619 0.729961 31 1 0 3.490097 -3.237620 -2.894143 32 1 0 2.927551 -1.716227 -3.581399 33 1 0 4.761406 -2.010015 -1.161081 34 1 0 2.278382 -2.803999 -0.792208 35 1 0 1.115649 -2.411968 -2.064237 36 1 0 3.893565 -0.722178 3.589177 37 1 0 -0.366082 -0.575199 3.166267 38 1 0 5.226039 -1.321575 -2.715339 39 8 0 -1.829104 1.890507 -2.348336 40 1 0 -2.417016 2.647476 -2.298370 41 8 0 -3.551584 -0.243380 -2.086514 42 1 0 -3.411395 -0.833096 -2.831400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831521 0.000000 3 C 2.870947 1.393230 0.000000 4 C 2.749669 1.397189 2.399195 0.000000 5 C 4.148018 2.415959 1.388856 2.767850 0.000000 6 C 4.066583 2.422091 2.776425 1.386991 2.400188 7 C 4.625381 2.797931 2.409029 2.402762 1.388310 8 O 3.116403 3.886511 5.277018 3.512437 6.137738 9 Si 4.422543 4.949319 6.319004 4.280993 7.002565 10 H 2.269002 3.289044 4.654420 3.216210 5.645020 11 C 1.866445 2.901260 3.730145 3.654381 4.922610 12 C 1.858930 2.970522 3.256147 4.253729 4.633032 13 C 5.087909 4.953214 6.173113 3.901790 6.505581 14 C 6.031493 5.660444 6.806045 4.420605 6.938254 15 C 5.182271 4.860046 5.919439 3.882055 6.153630 16 C 6.903745 6.215367 7.178933 4.875780 7.050074 17 C 6.175549 5.496548 6.344510 4.394309 6.279489 18 C 6.970061 6.144871 6.967989 4.867596 6.738028 19 H 6.327567 6.090409 7.284069 4.892288 7.476343 20 H 4.788768 4.682136 5.721098 3.979815 6.111574 21 H 7.744796 6.978415 7.886514 5.601131 7.651825 22 H 6.555439 5.801566 6.484212 4.835900 6.340528 23 H 7.849543 6.866035 7.541783 5.588151 7.133365 24 H 2.407535 3.795067 4.208220 4.960474 5.563557 25 H 2.485032 2.970157 2.840436 4.315031 4.118613 26 C 2.689872 3.991104 4.529177 4.996267 5.825697 27 C 2.734285 3.765937 3.905084 5.041273 5.231487 28 H 5.707366 3.880402 3.389605 3.385393 2.146295 29 H 3.050881 2.154365 1.083286 3.388495 2.136472 30 H 2.830706 2.151950 3.384518 1.084074 3.851857 31 H 3.687649 4.785663 5.207623 5.736173 6.415378 32 H 2.980659 4.593067 5.288466 5.519999 6.628891 33 H 3.155045 3.657909 3.479436 4.952972 4.677473 34 H 2.460484 2.778515 3.356861 3.487080 4.383966 35 H 2.466856 3.524662 4.554065 3.927145 5.650184 36 H 5.012116 3.393198 2.142239 3.850621 1.082782 37 H 4.886980 3.398132 3.859181 2.139991 3.385572 38 H 3.687425 4.788640 4.826246 6.090312 6.129911 39 O 4.684180 5.508651 6.817121 5.116557 7.627095 40 H 5.544098 6.255727 7.525184 5.780337 8.253651 41 O 5.714076 6.273234 7.651374 5.526505 8.291967 42 H 5.776783 6.529399 7.914106 5.921634 8.652462 6 7 8 9 10 6 C 0.000000 7 C 1.387934 0.000000 8 O 4.707576 5.906220 0.000000 9 Si 5.239894 6.546156 1.624919 0.000000 10 H 4.534056 5.600336 0.973209 2.251815 0.000000 11 C 4.861700 5.398587 3.487378 5.085012 2.982694 12 C 5.383137 5.539915 4.838421 6.109152 3.929335 13 C 4.413953 5.748975 2.951091 1.857795 3.411420 14 C 4.624374 5.975912 3.790965 2.841619 4.422166 15 C 4.239690 5.418926 3.783742 2.842299 3.920990 16 C 4.688372 5.912435 5.042407 4.142209 5.566939 17 C 4.310645 5.349485 5.038320 4.143721 5.178293 18 C 4.540500 5.608385 5.563844 4.659969 5.886135 19 H 5.174228 6.542322 3.786845 2.957438 4.583620 20 H 4.533306 5.593799 3.772640 2.964089 3.676198 21 H 5.268115 6.431210 5.825506 4.986674 6.423905 22 H 4.654215 5.479354 5.817081 4.987917 5.813803 23 H 5.031927 5.926197 6.616738 5.742859 6.911780 24 H 6.155135 6.409546 4.975672 6.122777 4.029043 25 H 5.249151 5.170548 5.548254 6.702493 4.632397 26 C 6.192512 6.550652 4.648847 6.218847 4.035998 27 C 6.125224 6.208662 5.470305 6.938253 4.687062 28 H 2.147429 1.082502 6.838353 7.360236 6.597464 29 H 3.859550 3.383213 5.868478 7.014324 5.144068 30 H 2.138303 3.380911 2.573709 3.236058 2.475273 31 H 6.846401 7.148032 5.389884 6.996919 4.901777 32 H 6.812562 7.295515 4.513743 6.001920 3.893821 33 H 5.854931 5.745043 5.967467 7.455702 5.241325 34 H 4.479034 4.864518 4.105104 5.663718 3.712589 35 H 5.153591 5.907027 2.876845 4.499475 2.630849 36 H 3.382795 2.145745 7.192963 8.075121 6.665864 37 H 1.082806 2.149718 4.900363 5.161871 4.919406 38 H 7.166711 7.187272 6.347015 7.783849 5.541130 39 O 6.159035 7.345407 2.598731 1.639503 2.716687 40 H 6.706734 7.896155 3.491560 2.256818 3.646527 41 O 6.383760 7.741118 2.610660 1.634090 3.487905 42 H 6.875735 8.201049 2.706550 2.235883 3.582231 11 12 13 14 15 11 C 0.000000 12 C 2.702617 0.000000 13 C 5.986020 6.827475 0.000000 14 C 6.672561 7.842106 1.397844 0.000000 15 C 6.436015 6.743992 1.398309 2.398304 0.000000 16 C 7.650777 8.661000 2.424847 1.387997 2.772458 17 C 7.446523 7.680032 2.426579 2.774588 1.388426 18 C 8.003211 8.590901 2.802185 2.404499 2.403237 19 H 6.680241 8.177572 2.148647 1.083597 3.382911 20 H 6.243139 6.175372 2.153310 3.386031 1.084929 21 H 8.331404 9.526208 3.403281 2.145279 3.855291 22 H 7.991509 7.883102 3.404806 3.857318 2.145855 23 H 8.901123 9.412185 3.885088 3.386249 3.385336 24 H 3.347251 1.091350 7.002013 8.134776 6.882902 25 H 3.545925 1.089309 7.176139 8.183801 6.903961 26 C 1.529134 2.456880 7.294577 8.087186 7.669888 27 C 2.444367 1.532803 7.794659 8.677747 7.907601 28 H 6.434048 6.582789 6.368429 6.431364 5.981070 29 H 3.796686 2.780048 7.051740 7.770470 6.785001 30 H 3.656306 4.585512 2.956169 3.530013 3.200717 31 H 2.180716 3.433861 8.094020 8.774873 8.567153 32 H 2.161465 2.748570 7.288162 8.177798 7.690794 33 H 2.725245 2.163880 8.125084 8.894789 8.218300 34 H 1.091401 3.221343 6.313424 6.831192 6.755268 35 H 1.089075 3.613085 5.580733 6.187839 6.244867 36 H 5.712820 5.187436 7.556119 7.969577 7.137979 37 H 5.616190 6.344997 4.037512 3.969223 3.925652 38 H 3.423732 2.183024 8.730298 9.669825 8.807972 39 O 5.663434 6.057745 2.856876 4.098649 3.216004 40 H 6.605380 6.870779 3.033787 4.222288 3.216610 41 O 5.962086 7.411944 2.781898 3.101466 4.045247 42 H 5.771885 7.399246 3.651671 3.960632 4.900532 16 17 18 19 20 16 C 0.000000 17 C 2.403908 0.000000 18 C 1.388775 1.388285 0.000000 19 H 2.141081 3.858114 3.383585 0.000000 20 H 3.857323 2.138628 3.381377 4.285986 0.000000 21 H 1.082839 3.385619 2.146105 2.463901 4.940158 22 H 3.386098 1.082733 2.146371 4.940842 2.459298 23 H 2.146545 2.145983 1.082920 4.277088 4.274357 24 H 9.020117 7.908309 8.921249 8.484100 6.188422 25 H 8.858041 7.689936 8.636795 8.627506 6.308125 26 C 9.101158 8.733118 9.398025 8.097236 7.327943 27 C 9.555629 8.862029 9.642987 8.858071 7.449726 28 H 6.144950 5.672729 5.763157 7.018630 6.251837 29 H 8.207260 7.280698 7.983059 8.225114 6.468387 30 H 4.207616 3.936827 4.387827 3.944059 3.394450 31 H 9.794943 9.610402 10.182814 8.684777 8.297774 32 H 9.284812 8.859275 9.595125 8.169357 7.269388 33 H 9.669441 9.051237 9.745237 9.080624 7.848257 34 H 7.684060 7.618208 8.049245 6.826670 6.679925 35 H 7.278749 7.328935 7.793682 6.051088 6.148175 36 H 8.002790 7.174881 7.621290 8.520044 7.065415 37 H 3.817191 3.773921 3.721068 4.539841 4.458893 38 H 10.572092 9.789633 10.630107 9.851046 8.272808 39 O 5.233575 4.574473 5.427283 4.405612 2.816584 40 H 5.233755 4.460662 5.331043 4.606171 2.816751 41 O 4.460589 5.163761 5.331684 2.676462 4.390473 42 H 5.329716 6.063180 6.241431 3.416315 5.158931 21 22 23 24 25 21 H 0.000000 22 H 4.281204 0.000000 23 H 2.472744 2.473244 0.000000 24 H 9.941454 8.078409 9.781006 0.000000 25 H 9.731569 7.760144 9.370448 1.749115 0.000000 26 C 9.818454 9.200429 10.304063 2.895307 3.411545 27 C 10.332266 9.161689 10.475436 2.168756 2.210610 28 H 6.539244 5.725138 5.887557 7.454916 6.150861 29 H 8.939102 7.368007 8.569622 3.765048 2.174747 30 H 4.980820 4.566155 5.250138 5.135580 4.848165 31 H 10.437638 10.123943 11.078539 3.898594 4.293378 32 H 10.048075 9.335621 10.554099 2.765739 3.811385 33 H 10.385080 9.336172 10.510118 3.045993 2.438776 34 H 8.275546 8.162625 8.871817 4.077311 3.832381 35 H 7.913758 7.992644 8.743105 4.073505 4.513774 36 H 8.566908 7.138015 7.922977 6.127890 4.521114 37 H 4.294992 4.222727 4.141835 7.060108 6.267809 38 H 11.372256 10.043915 11.467799 2.412437 2.705135 39 O 6.181140 5.166119 6.471653 5.794735 6.625013 40 H 6.180833 4.985866 6.327114 6.563760 7.369031 41 O 5.042789 6.121877 6.373162 7.430608 8.106057 42 H 5.854188 7.010298 7.283849 7.390961 8.190797 26 27 28 29 30 26 C 0.000000 27 C 1.527895 0.000000 28 H 7.587946 7.223373 0.000000 29 H 4.226988 3.292880 4.273602 0.000000 30 H 5.074759 5.379810 4.275193 4.290667 0.000000 31 H 1.091064 2.187509 8.139099 4.869508 5.831318 32 H 1.094054 2.156582 8.359219 5.013172 5.431726 33 H 2.147862 1.093473 6.693805 2.772972 5.464809 34 H 2.169930 2.797799 5.837267 3.476503 3.697195 35 H 2.200349 3.416748 6.916095 4.773916 3.638074 36 H 6.448633 5.679839 2.473001 2.450869 4.934625 37 H 7.028950 7.093978 2.481552 4.942343 2.452871 38 H 2.187843 1.091021 8.183271 4.078870 6.419861 39 O 6.514798 7.067464 8.202591 7.365854 4.220708 40 H 7.452668 7.950126 8.689944 8.102106 4.895036 41 O 7.079401 8.035051 8.492825 8.361792 4.445046 42 H 6.781089 7.869842 9.002164 8.548420 4.866950 31 32 33 34 35 31 H 0.000000 32 H 1.761651 0.000000 33 H 2.475226 3.050783 0.000000 34 H 2.464632 3.063373 2.632847 0.000000 35 H 2.647347 2.463499 3.777407 1.767398 0.000000 36 H 6.965894 7.303320 4.997662 5.112664 6.521756 37 H 7.660755 7.594798 6.861179 5.256450 5.738242 38 H 2.591658 2.487741 1.762258 3.818991 4.302116 39 O 7.408744 6.095469 7.749740 6.428947 5.221453 40 H 8.359622 7.018011 8.632230 7.350774 6.175154 41 O 7.694349 6.810518 8.548873 6.497730 5.146487 42 H 7.308642 6.443963 8.424356 6.357383 4.855461 36 37 38 39 40 36 H 0.000000 37 H 4.283112 0.000000 38 H 6.471607 8.149981 0.000000 39 O 8.650383 6.215383 7.760619 0.000000 40 H 9.265054 6.667400 8.622269 0.959761 0.000000 41 O 9.374058 6.152173 8.865923 2.754807 3.112745 42 H 9.726179 6.731452 8.652014 3.186693 3.658865 41 42 41 O 0.000000 42 H 0.960351 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3438995 0.1769239 0.1303670 Leave Link 202 at Thu Mar 1 00:26:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1942.3837550297 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029239408 Hartrees. Nuclear repulsion after empirical dispersion term = 1942.3808310888 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3709 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.48D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.28% GePol: Cavity surface area = 415.457 Ang**2 GePol: Cavity volume = 518.541 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158245980 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1942.3650064909 Hartrees. Leave Link 301 at Thu Mar 1 00:26:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43266 LenP2D= 92798. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.41D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 00:26:07 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 00:26:07 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000098 -0.000042 0.000089 Rot= 1.000000 0.000008 0.000007 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46245766653 Leave Link 401 at Thu Mar 1 00:26:15 2018, MaxMem= 3087007744 cpu: 93.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 6.63D-15 for 2116 346. Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-14 for 1971 1915. E= -1479.02625130805 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02625130805 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.10D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.23D-06 MaxDP=5.68D-04 OVMax= 5.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.23D-06 CP: 1.00D+00 E= -1479.02626514726 Delta-E= -0.000013839208 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02626514726 IErMin= 2 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=1.44D-04 DE=-1.38D-05 OVMax= 1.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.10D+00 E= -1479.02626578368 Delta-E= -0.000000636425 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02626578368 IErMin= 3 ErrMin= 6.91D-06 ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-01 0.256D+00 0.782D+00 Coeff: -0.378D-01 0.256D+00 0.782D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=4.17D-05 DE=-6.36D-07 OVMax= 4.36D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.52D-07 CP: 1.00D+00 1.11D+00 9.22D-01 E= -1479.02626581487 Delta-E= -0.000000031182 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02626581487 IErMin= 4 ErrMin= 4.89D-06 ErrMax= 4.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 4.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.894D-01 0.407D+00 0.680D+00 Coeff: 0.254D-02-0.894D-01 0.407D+00 0.680D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=3.06D-05 DE=-3.12D-08 OVMax= 2.15D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.11D+00 1.06D+00 7.77D-01 E= -1479.02626583024 Delta-E= -0.000000015377 Rises=F Damp=F DIIS: error= 5.65D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02626583024 IErMin= 5 ErrMin= 5.65D-07 ErrMax= 5.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02-0.392D-01 0.888D-01 0.208D+00 0.740D+00 Coeff: 0.245D-02-0.392D-01 0.888D-01 0.208D+00 0.740D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=3.02D-06 DE=-1.54D-08 OVMax= 6.81D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 1.11D+00 1.08D+00 8.04D-01 9.76D-01 E= -1479.02626583089 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02626583089 IErMin= 6 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.659D-03-0.493D-02-0.133D-01 0.217D-03 0.291D+00 0.726D+00 Coeff: 0.659D-03-0.493D-02-0.133D-01 0.217D-03 0.291D+00 0.726D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=7.46D-07 DE=-6.48D-10 OVMax= 2.71D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.11D+00 1.08D+00 8.15D-01 1.04D+00 CP: 9.18D-01 E= -1479.02626583085 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 9.88D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1479.02626583089 IErMin= 7 ErrMin= 9.88D-08 ErrMax= 9.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-12 BMatP= 7.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-04 0.298D-02-0.166D-01-0.259D-01 0.249D-01 0.281D+00 Coeff-Com: 0.733D+00 Coeff: -0.425D-04 0.298D-02-0.166D-01-0.259D-01 0.249D-01 0.281D+00 Coeff: 0.733D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=3.37D-07 DE= 4.00D-11 OVMax= 1.08D-06 Error on total polarization charges = 0.00906 SCF Done: E(RM062X) = -1479.02626583 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0035 KE= 1.473828363437D+03 PE=-7.364505426187D+03 EE= 2.469285790428D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 00:38:52 2018, MaxMem= 3087007744 cpu: 9020.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 00:38:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61309797D+02 Leave Link 801 at Thu Mar 1 00:38:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 00:38:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 00:38:53 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 00:38:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 00:38:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43266 LenP2D= 92798. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 00:39:15 2018, MaxMem= 3087007744 cpu: 264.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 00:39:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 00:43:22 2018, MaxMem= 3087007744 cpu: 2958.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.69819608D-01-3.20083584D-02 2.61938886D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000383180 0.000080312 -0.000042453 2 6 0.000248197 0.000124813 -0.000002034 3 6 0.000265304 0.000017906 -0.000029135 4 6 0.000263065 0.000083566 0.000018217 5 6 0.000284660 -0.000190045 -0.000038406 6 6 0.000279988 -0.000131228 0.000007828 7 6 0.000288656 -0.000289115 -0.000021027 8 8 -0.000919389 -0.000042908 -0.000679392 9 14 -0.001281277 0.000278617 -0.000493537 10 1 -0.000053755 -0.000018654 -0.000028645 11 6 0.000365266 -0.000087339 0.000282340 12 6 0.000193975 0.000052607 0.000081440 13 6 -0.000208024 -0.000006292 -0.000096200 14 6 -0.000194548 0.000057606 -0.000009424 15 6 0.000012425 -0.000118505 -0.000113041 16 6 0.000039138 0.000018102 0.000056019 17 6 0.000247447 -0.000159579 -0.000046808 18 6 0.000257254 -0.000091812 0.000039854 19 1 -0.000030573 0.000013289 0.000001262 20 1 -0.000000056 -0.000014086 -0.000015316 21 1 0.000003958 0.000006100 0.000010271 22 1 0.000034547 -0.000021349 -0.000005901 23 1 0.000036802 -0.000010771 0.000006666 24 1 0.000020148 -0.000021943 -0.000009821 25 1 -0.000000936 0.000030659 -0.000002262 26 6 0.000595857 -0.000280351 0.000553496 27 6 0.000409315 -0.000032272 0.000599344 28 1 0.000025326 -0.000040218 -0.000003142 29 1 0.000021778 0.000004993 -0.000004699 30 1 0.000021518 0.000017029 0.000003636 31 1 0.000058508 -0.000024071 0.000075601 32 1 0.000066522 -0.000048049 0.000033747 33 1 0.000020491 0.000021997 0.000066810 34 1 0.000014986 0.000009604 0.000036717 35 1 0.000041672 -0.000018204 0.000010674 36 1 0.000024382 -0.000024527 -0.000005046 37 1 0.000023991 -0.000015549 0.000002058 38 1 0.000044830 -0.000013137 0.000063542 39 8 -0.000684224 0.000199098 -0.000193342 40 1 -0.000037143 0.000015995 -0.000000955 41 8 -0.001083193 0.000605400 -0.000088111 42 1 -0.000100071 0.000062313 -0.000020826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281277 RMS 0.000252264 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 00:43:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 300 Point Number: 66 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.069182 -0.367720 -1.065637 2 6 2.032290 -0.512511 0.759780 3 6 3.153174 -0.598806 1.582740 4 6 0.766866 -0.506802 1.352070 5 6 3.012210 -0.663929 2.962889 6 6 0.624699 -0.584912 2.729543 7 6 1.749442 -0.655024 3.539727 8 8 -0.981172 -0.477345 -1.694355 9 14 -2.236105 0.539037 -1.514161 10 1 -0.085902 -0.096721 -1.721791 11 6 2.081708 -2.143925 -1.638835 12 6 3.840086 -0.093076 -1.559692 13 6 -2.655930 0.997806 0.236462 14 6 -3.572993 0.245540 0.976098 15 6 -2.062231 2.104056 0.852090 16 6 -3.892022 0.589845 2.282318 17 6 -2.378941 2.453681 2.157917 18 6 -3.297830 1.697491 2.872869 19 1 -4.052478 -0.610832 0.516856 20 1 -1.341433 2.701986 0.304366 21 1 -4.609782 -0.000548 2.838014 22 1 -1.911515 3.315929 2.616557 23 1 -3.551409 1.971479 3.889404 24 1 3.823119 0.613981 -2.390852 25 1 4.422353 0.372449 -0.765434 26 6 3.226536 -2.207266 -2.650570 27 6 4.392712 -1.445914 -2.022206 28 1 1.643953 -0.701251 4.616085 29 1 4.147920 -0.612397 1.154016 30 1 -0.118079 -0.435619 0.729961 31 1 3.490097 -3.237620 -2.894143 32 1 2.927551 -1.716227 -3.581399 33 1 4.761406 -2.010015 -1.161081 34 1 2.278382 -2.803999 -0.792208 35 1 1.115649 -2.411968 -2.064237 36 1 3.893565 -0.722178 3.589177 37 1 -0.366082 -0.575199 3.166267 38 1 5.226039 -1.321575 -2.715339 39 8 -1.829104 1.890507 -2.348336 40 1 -2.417016 2.647476 -2.298370 41 8 -3.551584 -0.243380 -2.086514 42 1 -3.411395 -0.833096 -2.831400 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.34229 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. Point Number 67 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 00:43:23 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.070112 -0.367535 -1.065755 2 6 0 2.033890 -0.511703 0.759756 3 6 0 3.154906 -0.598710 1.582508 4 6 0 0.768583 -0.506252 1.352203 5 6 0 3.014101 -0.665191 2.962605 6 6 0 0.626551 -0.585769 2.729618 7 6 0 1.751377 -0.656923 3.539582 8 8 0 -0.985699 -0.477522 -1.697694 9 14 0 -2.239721 0.539842 -1.515560 10 1 0 -0.089997 -0.098126 -1.724014 11 6 0 2.084118 -2.144510 -1.636975 12 6 0 3.841283 -0.092702 -1.559161 13 6 0 -2.657311 0.997771 0.235815 14 6 0 -3.574277 0.245934 0.976018 15 6 0 -2.062131 2.103276 0.851339 16 6 0 -3.891758 0.589957 2.282687 17 6 0 -2.377283 2.452610 2.157621 18 6 0 -3.296099 1.696874 2.873138 19 1 0 -4.054923 -0.609843 0.516884 20 1 0 -1.341415 2.700886 0.303159 21 1 0 -4.609470 -0.000079 2.838822 22 1 0 -1.908729 3.314298 2.616161 23 1 0 -3.548490 1.970639 3.890029 24 1 0 3.824550 0.612478 -2.391915 25 1 0 4.422366 0.375099 -0.765356 26 6 0 3.230516 -2.209133 -2.646866 27 6 0 4.395405 -1.446093 -2.018206 28 1 0 1.645992 -0.704394 4.615896 29 1 0 4.149593 -0.612025 1.153630 30 1 0 -0.116458 -0.434283 0.730258 31 1 0 3.494874 -3.239811 -2.888200 32 1 0 2.932708 -1.719909 -3.579027 33 1 0 4.763153 -2.008391 -1.155497 34 1 0 2.279575 -2.803389 -0.789137 35 1 0 1.118825 -2.413479 -2.063552 36 1 0 3.895517 -0.724117 3.588746 37 1 0 -0.364173 -0.576399 3.166474 38 1 0 5.229664 -1.322600 -2.710377 39 8 0 -1.832506 1.891508 -2.349304 40 1 0 -2.419984 2.648761 -2.298463 41 8 0 -3.556914 -0.240392 -2.086941 42 1 0 -3.419075 -0.828609 -2.833447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831553 0.000000 3 C 2.871152 1.393258 0.000000 4 C 2.749498 1.397149 2.399193 0.000000 5 C 4.148180 2.415971 1.388854 2.767853 0.000000 6 C 4.066491 2.422074 2.776438 1.387000 2.400205 7 C 4.625415 2.797916 2.409030 2.402751 1.388324 8 O 3.122407 3.893347 5.283845 3.518551 6.144266 9 Si 4.427225 4.954449 6.324265 4.285822 7.007761 10 H 2.274194 3.294094 4.659728 3.219757 5.649901 11 C 1.866582 2.900500 3.728425 3.653725 4.920303 12 C 1.859040 2.969782 3.255340 4.253063 4.632315 13 C 5.089860 4.955844 6.176099 3.904504 6.508897 14 C 6.033598 5.663243 6.809050 4.423543 6.941427 15 C 5.182238 4.860442 5.920542 3.882453 6.155484 16 C 6.904545 6.216613 7.180435 4.877115 7.051848 17 C 6.174357 5.495418 6.344007 4.393180 6.279785 18 C 6.969425 6.144345 6.967848 4.867098 6.738396 19 H 6.330838 6.094446 7.288163 4.896396 7.480355 20 H 4.788282 4.682082 5.721972 3.979738 6.113399 21 H 7.745809 6.979864 7.888106 5.602651 7.653530 22 H 6.553134 5.799031 6.482319 4.833445 6.339606 23 H 7.848282 6.864663 7.540671 5.586830 7.132693 24 H 2.407733 3.795165 4.208495 4.960737 5.564184 25 H 2.484923 2.969377 2.840285 4.314043 4.118629 26 C 2.690341 3.989769 4.526232 4.995345 5.822092 27 C 2.734491 3.763895 3.901542 5.039523 5.227455 28 H 5.707408 3.880388 3.389607 3.385381 2.146306 29 H 3.051178 2.154391 1.083289 3.388488 2.136483 30 H 2.830407 2.151943 3.384552 1.084109 3.851894 31 H 3.687984 4.783789 5.203674 5.734634 6.410283 32 H 2.981531 4.592677 5.286578 5.520275 6.626614 33 H 3.154827 3.654743 3.474238 4.949906 4.671416 34 H 2.460443 2.776915 3.354328 3.485007 4.380295 35 H 2.467070 3.524935 4.553325 3.927794 5.648967 36 H 5.012348 3.393223 2.142248 3.850625 1.082783 37 H 4.886832 3.398114 3.859192 2.140008 3.385584 38 H 3.687778 4.786685 4.822603 6.088697 6.125654 39 O 4.688411 5.512776 6.821628 5.120162 7.631689 40 H 5.547843 6.259251 7.529103 5.783460 8.257747 41 O 5.720350 6.279680 7.657791 5.532477 8.297988 42 H 5.785197 6.538071 7.922799 5.929592 8.660640 6 7 8 9 10 6 C 0.000000 7 C 1.387925 0.000000 8 O 4.712978 5.912092 0.000000 9 Si 5.244431 6.550998 1.625046 0.000000 10 H 4.537188 5.604316 0.973096 2.252059 0.000000 11 C 4.860176 5.396329 3.493753 5.090783 2.986978 12 C 5.382494 5.539245 4.844278 6.113970 3.934738 13 C 4.417058 5.752340 2.951142 1.857794 3.410722 14 C 4.627505 5.979097 3.791156 2.841722 4.421398 15 C 4.241215 5.421088 3.783755 2.842196 3.920196 16 C 4.690117 5.914344 5.042631 4.142272 5.566013 17 C 4.310678 5.350219 5.038416 4.143654 5.177357 18 C 4.540731 5.609057 5.564032 4.659971 5.885145 19 H 5.178125 6.546147 3.787084 2.957628 4.583025 20 H 4.534610 5.595952 3.772562 2.963917 3.675588 21 H 5.269808 6.432952 5.825775 4.986769 6.422984 22 H 4.653067 5.479021 5.817150 4.987814 5.812878 23 H 5.031177 5.925832 6.616951 5.742861 6.910748 24 H 6.155736 6.410311 4.980817 6.127696 4.034195 25 H 5.248459 5.170275 5.553682 6.706217 4.637282 26 C 6.190519 6.547468 4.655735 6.225770 4.041511 27 C 6.122601 6.205053 5.476964 6.944170 4.692802 28 H 2.147412 1.082502 6.843880 7.364893 6.601188 29 H 3.859566 3.383227 5.875319 7.019595 5.149666 30 H 2.138329 3.380928 2.579225 3.240504 2.477328 31 H 6.843325 7.143352 5.396580 7.003963 4.906813 32 H 6.812022 7.293839 4.520714 6.009858 3.899743 33 H 5.850594 5.739427 5.973846 7.460790 5.246465 34 H 4.475708 4.860464 4.110614 5.668239 3.715820 35 H 5.153381 5.905990 2.882846 4.505800 2.633893 36 H 3.382806 2.145756 7.199551 8.080389 6.670953 37 H 1.082804 2.149708 4.904712 5.165764 4.921462 38 H 7.164155 7.183565 6.353772 7.790250 5.547165 39 O 6.162736 7.349673 2.598843 1.639499 2.717714 40 H 6.710078 7.900035 3.491667 2.256761 3.647495 41 O 6.389045 7.746561 2.611300 1.634086 3.488763 42 H 6.882860 8.208444 2.708231 2.236148 3.584300 11 12 13 14 15 11 C 0.000000 12 C 2.702516 0.000000 13 C 5.988524 6.829553 0.000000 14 C 6.675282 7.844255 1.397851 0.000000 15 C 6.436364 6.744118 1.398303 2.398302 0.000000 16 C 7.651938 8.661740 2.424841 1.387995 2.772440 17 C 7.445573 7.678778 2.426584 2.774599 1.388426 18 C 8.002755 8.590115 2.802190 2.404511 2.403229 19 H 6.684470 8.180921 2.148661 1.083595 3.382912 20 H 6.243096 6.175170 2.153303 3.386030 1.084929 21 H 8.332794 9.527122 3.403274 2.145270 3.855272 22 H 7.989404 7.880584 3.404808 3.857328 2.145857 23 H 8.899915 9.410621 3.885093 3.386256 3.385334 24 H 3.346643 1.091347 7.004851 8.137566 6.884344 25 H 3.546202 1.089321 7.177178 8.185070 6.902826 26 C 1.529145 2.456708 7.297985 8.090603 7.671143 27 C 2.444416 1.532788 7.797043 8.680102 7.907723 28 H 6.431507 6.582157 6.371883 6.434520 5.983735 29 H 3.795020 2.779206 7.054628 7.773405 6.785998 30 H 3.656665 4.584957 2.958241 3.532649 3.199924 31 H 2.180707 3.433750 8.097281 8.778127 8.568142 32 H 2.161472 2.748303 7.292950 8.182532 7.693719 33 H 2.725358 2.163944 8.126257 8.895959 8.216916 34 H 1.091400 3.221753 6.314443 6.832403 6.754032 35 H 1.089084 3.612782 5.584167 6.191661 6.246291 36 H 5.710240 5.186769 7.559537 7.972777 7.140106 37 H 5.614821 6.344403 4.040452 3.972291 3.927285 38 H 3.423768 2.183014 8.733187 9.672600 8.808674 39 O 5.668933 6.062449 2.856906 4.098713 3.215850 40 H 6.610593 6.875001 3.033917 4.222344 3.216654 41 O 5.970710 7.418468 2.781642 3.101376 4.044830 42 H 5.783449 7.407980 3.651892 3.961155 4.900500 16 17 18 19 20 16 C 0.000000 17 C 2.403903 0.000000 18 C 1.388778 1.388281 0.000000 19 H 2.141075 3.858123 3.383591 0.000000 20 H 3.857304 2.138619 3.381364 4.285992 0.000000 21 H 1.082839 3.385613 2.146106 2.463885 4.940140 22 H 3.386095 1.082732 2.146367 4.940849 2.459288 23 H 2.146547 2.145987 1.082920 4.277086 4.274351 24 H 9.021852 7.908672 8.921902 8.487714 6.189674 25 H 8.857843 7.687332 8.634838 8.630103 6.306519 26 C 9.102866 8.732831 9.398087 8.102140 7.328948 27 C 9.556163 8.860401 9.641718 8.861944 7.449649 28 H 6.147022 5.674199 5.764335 7.022199 6.254617 29 H 8.208706 7.280116 7.982860 8.229189 6.469146 30 H 4.208562 3.934825 4.386785 3.948146 3.392966 31 H 9.796302 9.609693 10.182397 8.689694 8.298575 32 H 9.288084 8.860872 9.597025 8.175312 7.272065 33 H 9.668506 9.047823 9.742199 9.083571 7.846701 34 H 7.683505 7.615460 8.046911 6.829584 6.678452 35 H 7.281233 7.329385 7.794707 6.056354 6.149051 36 H 8.004638 7.175495 7.621852 8.524019 7.067615 37 H 3.819073 3.774293 3.721559 4.543466 4.460288 38 H 10.573027 9.788527 10.629276 9.855293 8.273386 39 O 5.233535 4.574275 5.427143 4.405784 2.816349 40 H 5.233710 4.460603 5.330958 4.606267 2.816818 41 O 4.460409 5.163341 5.331361 2.676642 4.390003 42 H 5.330158 6.063207 6.241658 3.417145 5.158711 21 22 23 24 25 21 H 0.000000 22 H 4.281200 0.000000 23 H 2.472741 2.473251 0.000000 24 H 9.943265 8.077818 9.781060 0.000000 25 H 9.731645 7.756050 9.367652 1.749121 0.000000 26 C 9.820289 9.198890 10.303223 2.894713 3.411574 27 C 10.332930 9.158645 10.473145 2.168697 2.210678 28 H 6.541014 5.725807 5.887727 7.455849 6.150726 29 H 8.940668 7.366021 8.568460 3.765096 2.175161 30 H 4.982141 4.562973 5.248490 5.135681 4.846946 31 H 10.439111 10.121920 11.077101 3.898091 4.293516 32 H 10.051420 9.336119 10.555230 2.764896 3.811152 33 H 10.384313 9.331154 10.505876 3.046089 2.439133 34 H 8.275239 8.158679 8.868612 4.077253 3.833393 35 H 7.916510 7.992072 8.743537 4.072492 4.513852 36 H 8.568630 7.137505 7.922482 6.128607 4.521510 37 H 4.296748 4.222087 4.141353 7.060773 6.267024 38 H 11.373268 10.041389 11.465896 2.412528 2.704999 39 O 6.181123 5.165847 6.471486 5.800001 6.628107 40 H 6.180768 4.985764 6.326990 6.568819 7.371411 41 O 5.042694 6.121397 6.372825 7.436828 8.111370 42 H 5.854753 7.010210 7.284069 7.398770 8.198421 26 27 28 29 30 26 C 0.000000 27 C 1.527877 0.000000 28 H 7.584370 7.219466 0.000000 29 H 4.223651 3.288866 4.273621 0.000000 30 H 5.075164 5.379100 4.275205 4.290691 0.000000 31 H 1.091066 2.187526 8.133767 4.865215 5.831462 32 H 1.094054 2.156530 8.357253 5.010616 5.433248 33 H 2.147896 1.093474 6.687756 2.767375 5.463011 34 H 2.169928 2.798142 5.832803 3.474678 3.696241 35 H 2.200285 3.416705 6.914759 4.772951 3.639850 36 H 6.444405 5.675302 2.473011 2.450900 4.934663 37 H 7.027270 7.091604 2.481526 4.942357 2.452898 38 H 2.187822 1.091027 8.179191 4.074558 6.419353 39 O 6.522116 7.073619 8.206867 7.370464 4.223485 40 H 7.459803 7.955872 8.693915 8.106109 4.897401 41 O 7.089334 8.043495 8.497856 8.368373 4.450948 42 H 6.793948 7.881117 9.009054 8.557362 4.874707 31 32 33 34 35 31 H 0.000000 32 H 1.761640 0.000000 33 H 2.475316 3.050779 0.000000 34 H 2.464444 3.063332 2.633325 0.000000 35 H 2.647354 2.463307 3.777538 1.767344 0.000000 36 H 6.959890 7.300383 4.990992 5.108865 6.520156 37 H 7.658008 7.594658 6.857077 5.253165 5.738232 38 H 2.591682 2.487653 1.762270 3.819283 4.302023 39 O 7.416322 6.104246 7.754812 6.433148 5.227325 40 H 8.367115 7.026836 8.636718 7.354581 6.180989 41 O 7.704949 6.821325 8.556689 6.505217 5.156102 42 H 7.322540 6.457202 8.435418 6.368170 4.867966 36 37 38 39 40 36 H 0.000000 37 H 4.283117 0.000000 38 H 6.466614 8.147712 0.000000 39 O 8.655182 6.218550 7.767568 0.000000 40 H 9.269362 6.670348 8.628934 0.959764 0.000000 41 O 9.380092 6.156692 8.874897 2.754527 3.112002 42 H 9.734410 6.737587 8.663710 3.186006 3.657388 41 42 41 O 0.000000 42 H 0.960348 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3438059 0.1767684 0.1302695 Leave Link 202 at Thu Mar 1 00:43:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1941.9816355746 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029226455 Hartrees. Nuclear repulsion after empirical dispersion term = 1941.9787129291 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3714 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 239 GePol: Fraction of low-weight points (<1% of avg) = 6.44% GePol: Cavity surface area = 415.547 Ang**2 GePol: Cavity volume = 518.656 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158245495 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1941.9628883796 Hartrees. Leave Link 301 at Thu Mar 1 00:43:24 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43259 LenP2D= 92779. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.42D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 00:43:27 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 00:43:27 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000100 -0.000041 0.000090 Rot= 1.000000 0.000008 0.000007 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46253523270 Leave Link 401 at Thu Mar 1 00:43:35 2018, MaxMem= 3087007744 cpu: 93.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 6.17D-15 for 2215 1621. Iteration 1 A^-1*A deviation from unit magnitude is 1.59D-14 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-14 for 1973 1917. E= -1479.02633271510 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02633271510 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.17D-06 MaxDP=5.62D-04 OVMax= 5.50D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.17D-06 CP: 1.00D+00 E= -1479.02634687877 Delta-E= -0.000014163675 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02634687877 IErMin= 2 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.38D-04 DE=-1.42D-05 OVMax= 1.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.10D+00 E= -1479.02634753212 Delta-E= -0.000000653346 Rises=F Damp=F DIIS: error= 6.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02634753212 IErMin= 3 ErrMin= 6.78D-06 ErrMax= 6.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.252D+00 0.786D+00 Coeff: -0.374D-01 0.252D+00 0.786D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.67D-07 MaxDP=3.96D-05 DE=-6.53D-07 OVMax= 4.28D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.50D-07 CP: 1.00D+00 1.11D+00 9.25D-01 E= -1479.02634756382 Delta-E= -0.000000031700 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02634756382 IErMin= 4 ErrMin= 4.86D-06 ErrMax= 4.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 4.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.891D-01 0.409D+00 0.677D+00 Coeff: 0.254D-02-0.891D-01 0.409D+00 0.677D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=2.95D-05 DE=-3.17D-08 OVMax= 2.12D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.11D+00 1.07D+00 7.77D-01 E= -1479.02634757956 Delta-E= -0.000000015740 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02634757956 IErMin= 5 ErrMin= 5.69D-07 ErrMax= 5.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.393D-01 0.894D-01 0.207D+00 0.740D+00 Coeff: 0.246D-02-0.393D-01 0.894D-01 0.207D+00 0.740D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=2.94D-06 DE=-1.57D-08 OVMax= 6.84D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 1.11D+00 1.08D+00 8.06D-01 9.80D-01 E= -1479.02634757998 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02634757998 IErMin= 6 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-11 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-03-0.493D-02-0.134D-01 0.175D-03 0.290D+00 0.727D+00 Coeff: 0.661D-03-0.493D-02-0.134D-01 0.175D-03 0.290D+00 0.727D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=7.76D-07 DE=-4.18D-10 OVMax= 2.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.11D+00 1.08D+00 8.16D-01 1.04D+00 CP: 9.20D-01 E= -1479.02634758003 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02634758003 IErMin= 7 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-12 BMatP= 7.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-04 0.301D-02-0.166D-01-0.259D-01 0.238D-01 0.279D+00 Coeff-Com: 0.736D+00 Coeff: -0.458D-04 0.301D-02-0.166D-01-0.259D-01 0.238D-01 0.279D+00 Coeff: 0.736D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=3.37D-07 DE=-5.50D-11 OVMax= 1.09D-06 Error on total polarization charges = 0.00906 SCF Done: E(RM062X) = -1479.02634758 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0035 KE= 1.473826722376D+03 PE=-7.363698028854D+03 EE= 2.468882070518D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 00:56:06 2018, MaxMem= 3087007744 cpu: 8955.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 00:56:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61427425D+02 Leave Link 801 at Thu Mar 1 00:56:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 00:56:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 00:56:07 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 00:56:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 00:56:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43259 LenP2D= 92779. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 00:56:30 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 00:56:30 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 01:00:36 2018, MaxMem= 3087007744 cpu: 2954.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.69761391D-01-3.22124274D-02 2.62747093D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000334358 0.000060700 -0.000048926 2 6 0.000229458 0.000115874 -0.000005053 3 6 0.000251088 0.000011195 -0.000038712 4 6 0.000247509 0.000080004 0.000022474 5 6 0.000279315 -0.000186495 -0.000046809 6 6 0.000273311 -0.000124282 0.000013700 7 6 0.000286867 -0.000277753 -0.000021877 8 8 -0.000878708 -0.000026894 -0.000647640 9 14 -0.001233322 0.000279405 -0.000479815 10 1 -0.000051553 -0.000017139 -0.000026926 11 6 0.000353097 -0.000090784 0.000270514 12 6 0.000170058 0.000060856 0.000075370 13 6 -0.000202415 -0.000002080 -0.000095472 14 6 -0.000189610 0.000059242 -0.000012250 15 6 0.000015495 -0.000115210 -0.000109177 16 6 0.000041212 0.000016554 0.000052984 17 6 0.000248019 -0.000159779 -0.000043086 18 6 0.000257188 -0.000094670 0.000040253 19 1 -0.000029898 0.000013488 0.000000857 20 1 0.000000282 -0.000013660 -0.000014767 21 1 0.000004104 0.000005795 0.000009805 22 1 0.000034458 -0.000021517 -0.000005399 23 1 0.000036667 -0.000011283 0.000006626 24 1 0.000017410 -0.000021859 -0.000010216 25 1 -0.000003484 0.000031781 -0.000003574 26 6 0.000588962 -0.000276292 0.000548050 27 6 0.000395000 -0.000018989 0.000596435 28 1 0.000025728 -0.000038519 -0.000003065 29 1 0.000020343 0.000003974 -0.000006165 30 1 0.000019901 0.000016413 0.000004296 31 1 0.000058475 -0.000023160 0.000075539 32 1 0.000066275 -0.000048256 0.000033570 33 1 0.000019172 0.000023652 0.000066411 34 1 0.000013552 0.000009068 0.000035364 35 1 0.000041088 -0.000018254 0.000009228 36 1 0.000024236 -0.000024031 -0.000006201 37 1 0.000023663 -0.000014575 0.000003104 38 1 0.000043628 -0.000011532 0.000063621 39 8 -0.000667997 0.000199671 -0.000190853 40 1 -0.000036700 0.000015599 -0.000001300 41 8 -0.001031264 0.000574338 -0.000090712 42 1 -0.000094969 0.000059404 -0.000020206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233322 RMS 0.000243263 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 01:00:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 300 Point Number: 67 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.070112 -0.367535 -1.065755 2 6 2.033890 -0.511703 0.759756 3 6 3.154906 -0.598710 1.582508 4 6 0.768583 -0.506252 1.352203 5 6 3.014101 -0.665191 2.962605 6 6 0.626551 -0.585769 2.729618 7 6 1.751377 -0.656923 3.539582 8 8 -0.985699 -0.477522 -1.697694 9 14 -2.239721 0.539842 -1.515560 10 1 -0.089997 -0.098126 -1.724014 11 6 2.084118 -2.144510 -1.636975 12 6 3.841283 -0.092702 -1.559161 13 6 -2.657311 0.997771 0.235815 14 6 -3.574277 0.245934 0.976018 15 6 -2.062131 2.103276 0.851339 16 6 -3.891758 0.589957 2.282687 17 6 -2.377283 2.452610 2.157621 18 6 -3.296099 1.696874 2.873138 19 1 -4.054923 -0.609843 0.516884 20 1 -1.341415 2.700886 0.303159 21 1 -4.609470 -0.000079 2.838822 22 1 -1.908729 3.314298 2.616161 23 1 -3.548490 1.970639 3.890029 24 1 3.824550 0.612478 -2.391915 25 1 4.422366 0.375099 -0.765356 26 6 3.230516 -2.209133 -2.646866 27 6 4.395405 -1.446093 -2.018206 28 1 1.645992 -0.704394 4.615896 29 1 4.149593 -0.612025 1.153630 30 1 -0.116458 -0.434283 0.730258 31 1 3.494874 -3.239811 -2.888200 32 1 2.932708 -1.719909 -3.579027 33 1 4.763153 -2.008391 -1.155497 34 1 2.279575 -2.803389 -0.789137 35 1 1.118825 -2.413479 -2.063552 36 1 3.895517 -0.724117 3.588746 37 1 -0.364173 -0.576399 3.166474 38 1 5.229664 -1.322600 -2.710377 39 8 -1.832506 1.891508 -2.349304 40 1 -2.419984 2.648761 -2.298463 41 8 -3.556914 -0.240392 -2.086941 42 1 -3.419075 -0.828609 -2.833447 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.45381 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. Point Number 68 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 01:00:37 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.070944 -0.367394 -1.065893 2 6 0 2.035416 -0.510930 0.759711 3 6 0 3.156599 -0.598656 1.582203 4 6 0 0.770250 -0.505709 1.352368 5 6 0 3.016016 -0.666470 2.962255 6 6 0 0.628419 -0.586605 2.729734 7 6 0 1.753362 -0.658807 3.539426 8 8 0 -0.990170 -0.477626 -1.700981 9 14 0 -2.243316 0.540673 -1.516966 10 1 0 -0.094037 -0.099446 -1.726175 11 6 0 2.086524 -2.145134 -1.635134 12 6 0 3.842355 -0.092262 -1.558652 13 6 0 -2.658699 0.997763 0.235152 14 6 0 -3.575570 0.246352 0.975915 15 6 0 -2.062008 2.102494 0.850590 16 6 0 -3.891471 0.590063 2.283047 17 6 0 -2.375567 2.451502 2.157341 18 6 0 -3.294312 1.696217 2.873418 19 1 0 -4.057397 -0.608808 0.516876 20 1 0 -1.341370 2.699784 0.301957 21 1 0 -4.609136 0.000380 2.839618 22 1 0 -1.905857 3.312604 2.615797 23 1 0 -3.545488 1.969732 3.890677 24 1 0 3.825803 0.610956 -2.393064 25 1 0 4.422199 0.377943 -0.765344 26 6 0 3.234580 -2.211031 -2.643078 27 6 0 4.398090 -1.446189 -2.014094 28 1 0 1.648131 -0.707501 4.615701 29 1 0 4.151205 -0.611722 1.153121 30 1 0 -0.114911 -0.432952 0.730625 31 1 0 3.499815 -3.242030 -2.882080 32 1 0 2.937997 -1.723710 -3.576626 33 1 0 4.764866 -2.006598 -1.149742 34 1 0 2.280693 -2.802810 -0.786067 35 1 0 1.122039 -2.415044 -2.062967 36 1 0 3.897521 -0.726078 3.588209 37 1 0 -0.362228 -0.577559 3.166768 38 1 0 5.233319 -1.323534 -2.705254 39 8 0 -1.835935 1.892544 -2.350290 40 1 0 -2.423010 2.650054 -2.298584 41 8 0 -3.562154 -0.237465 -2.087394 42 1 0 -3.426600 -0.824187 -2.835490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831583 0.000000 3 C 2.871331 1.393285 0.000000 4 C 2.749350 1.397109 2.399193 0.000000 5 C 4.148323 2.415982 1.388850 2.767860 0.000000 6 C 4.066413 2.422056 2.776449 1.387010 2.400222 7 C 4.625446 2.797899 2.409028 2.402743 1.388338 8 O 3.128244 3.900036 5.290524 3.524600 6.150688 9 Si 4.431805 4.959503 6.329455 4.290637 7.012930 10 H 2.279235 3.299017 4.664891 3.223269 5.654672 11 C 1.866718 2.899744 3.726649 3.653144 4.917966 12 C 1.859141 2.969027 3.254484 4.252388 4.631539 13 C 5.091748 4.958430 6.179061 3.907210 6.512231 14 C 6.035627 5.665985 6.812028 4.426450 6.944624 15 C 5.182137 4.860774 5.921599 3.882806 6.157323 16 C 6.905253 6.217775 7.181889 4.878373 7.053622 17 C 6.173077 5.494191 6.343430 4.391952 6.280032 18 C 6.968690 6.143717 6.967635 4.866491 6.738726 19 H 6.334036 6.098436 7.292241 4.900495 7.484409 20 H 4.787743 4.681976 5.722801 3.979633 6.115199 21 H 7.746725 6.981226 7.889651 5.604091 7.655239 22 H 6.550739 5.796387 6.480335 4.830871 6.338604 23 H 7.846914 6.863171 7.539472 5.585375 7.131961 24 H 2.407921 3.795274 4.208770 4.961009 5.564801 25 H 2.484805 2.968607 2.840153 4.313036 4.118634 26 C 2.690828 3.988397 4.523144 4.994460 5.818349 27 C 2.734683 3.761773 3.897816 5.037737 5.223231 28 H 5.707447 3.880372 3.389606 3.385371 2.146317 29 H 3.051427 2.154413 1.083293 3.388481 2.136496 30 H 2.830148 2.151936 3.384586 1.084143 3.851936 31 H 3.688324 4.781842 5.199524 5.733108 6.404984 32 H 2.982474 4.592309 5.284605 5.520655 6.624258 33 H 3.154558 3.651429 3.468767 4.946734 4.665076 34 H 2.460396 2.775302 3.351747 3.482961 4.376592 35 H 2.467275 3.525254 4.552578 3.928591 5.647788 36 H 5.012555 3.393247 2.142256 3.850633 1.082784 37 H 4.886709 3.398096 3.859202 2.140027 3.385597 38 H 3.688132 4.784652 4.818765 6.087045 6.121178 39 O 4.692622 5.516897 6.826125 5.123816 7.636303 40 H 5.551589 6.262791 7.533038 5.786639 8.261886 41 O 5.726443 6.285983 7.664076 5.538379 8.303935 42 H 5.793370 6.546543 7.931292 5.937435 8.668681 6 7 8 9 10 6 C 0.000000 7 C 1.387917 0.000000 8 O 4.718362 5.917911 0.000000 9 Si 5.249007 6.555859 1.625167 0.000000 10 H 4.540307 5.608237 0.972990 2.252314 0.000000 11 C 4.858719 5.394093 3.500138 5.096571 2.991317 12 C 5.381823 5.538526 4.849955 6.118638 3.939962 13 C 4.420216 5.755757 2.951165 1.857792 3.410008 14 C 4.630682 5.982342 3.791334 2.841828 4.420626 15 C 4.242739 5.423253 3.783698 2.842090 3.919332 16 C 4.691853 5.916275 5.042816 4.142337 5.565050 17 C 4.310645 5.350910 5.038429 4.143584 5.176331 18 C 4.540896 5.609699 5.564152 4.659973 5.884082 19 H 5.182094 6.550056 3.787345 2.957822 4.582461 20 H 4.535914 5.598098 3.772405 2.963739 3.674894 21 H 5.271490 6.434722 5.826015 4.986868 6.422036 22 H 4.651814 5.478602 5.817122 4.987706 5.811841 23 H 5.030323 5.925403 6.617088 5.742862 6.909633 24 H 6.156336 6.411065 4.985738 6.132430 4.039129 25 H 5.247732 5.169970 5.558881 6.709732 4.641927 26 C 6.188533 6.544216 4.662698 6.232763 4.047122 27 C 6.119903 6.201302 5.483566 6.950038 4.698491 28 H 2.147394 1.082502 6.849376 7.369593 6.604867 29 H 3.859581 3.383241 5.881975 7.024762 5.155081 30 H 2.138360 3.380949 2.584721 3.244952 2.479420 31 H 6.840223 7.138549 5.403414 7.011129 4.911998 32 H 6.811558 7.292158 4.527832 6.017942 3.905846 33 H 5.846102 5.733585 5.980139 7.465792 5.251518 34 H 4.472407 4.856410 4.116078 5.672720 3.719049 35 H 5.153331 5.905061 2.888953 4.512204 2.637094 36 H 3.382819 2.145769 7.206024 8.085626 6.675918 37 H 1.082803 2.149697 4.909102 5.169748 4.923556 38 H 7.161512 7.179693 6.360498 7.796625 5.553171 39 O 6.166511 7.353992 2.598966 1.639495 2.718777 40 H 6.713506 7.903987 3.491782 2.256703 3.648495 41 O 6.394335 7.751990 2.611914 1.634081 3.489608 42 H 6.889945 8.215773 2.709872 2.236406 3.586336 11 12 13 14 15 11 C 0.000000 12 C 2.702420 0.000000 13 C 5.991070 6.831514 0.000000 14 C 6.678031 7.846293 1.397857 0.000000 15 C 6.436730 6.744101 1.398296 2.398299 0.000000 16 C 7.653096 8.662349 2.424835 1.387993 2.772421 17 C 7.444608 7.677362 2.426588 2.774610 1.388425 18 C 8.002276 8.589175 2.802194 2.404523 2.403220 19 H 6.688738 8.184175 2.148674 1.083593 3.382913 20 H 6.243077 6.174819 2.153298 3.386030 1.084930 21 H 8.334177 9.527910 3.403267 2.145262 3.855253 22 H 7.987267 7.877886 3.404810 3.857338 2.145858 23 H 8.898667 9.408891 3.885098 3.386264 3.385332 24 H 3.345980 1.091344 7.007560 8.140227 6.885659 25 H 3.546524 1.089334 7.178042 8.186185 6.901468 26 C 1.529158 2.456532 7.301459 8.094071 7.672421 27 C 2.444477 1.532771 7.799377 8.682402 7.907745 28 H 6.428990 6.581472 6.375415 6.437774 5.986423 29 H 3.793235 2.778298 7.057472 7.776294 6.786937 30 H 3.657144 4.584410 2.960287 3.535221 3.199073 31 H 2.180698 3.433633 8.100634 8.781458 8.569167 32 H 2.161480 2.748036 7.297881 8.187389 7.696761 33 H 2.725493 2.164005 8.127326 8.897026 8.215362 34 H 1.091400 3.222227 6.315445 6.833578 6.752755 35 H 1.089093 3.612446 5.587717 6.195592 6.247808 36 H 5.707604 5.186034 7.562978 7.976013 7.142224 37 H 5.613550 6.343787 4.043488 3.975454 3.928946 38 H 3.423813 2.183004 8.736037 9.675333 8.809284 39 O 5.674503 6.067052 2.856936 4.098771 3.215715 40 H 6.615882 6.879142 3.034045 4.222384 3.216744 41 O 5.979240 7.424783 2.781410 3.101310 4.044452 42 H 5.794851 7.416451 3.652125 3.961699 4.900485 16 17 18 19 20 16 C 0.000000 17 C 2.403898 0.000000 18 C 1.388782 1.388278 0.000000 19 H 2.141070 3.858131 3.383597 0.000000 20 H 3.857286 2.138610 3.381352 4.285998 0.000000 21 H 1.082839 3.385607 2.146106 2.463870 4.940122 22 H 3.386092 1.082731 2.146365 4.940857 2.459278 23 H 2.146548 2.145990 1.082920 4.277085 4.274344 24 H 9.023457 7.908905 8.922425 8.491197 6.190801 25 H 8.857471 7.684488 8.632670 8.632573 6.304665 26 C 9.104583 8.732524 9.398124 8.107118 7.329983 27 C 9.556598 8.858628 9.640308 8.865793 7.449469 28 H 6.149157 5.675648 5.765514 7.025892 6.257402 29 H 8.210095 7.279461 7.982589 8.233224 6.469848 30 H 4.209392 3.932704 4.385603 3.952191 3.391459 31 H 9.797682 9.608963 10.181955 8.694723 8.299416 32 H 9.291445 8.862546 9.598992 8.181400 7.274867 33 H 9.667412 9.044182 9.738943 9.086460 7.844971 34 H 7.682881 7.612634 8.044486 6.832474 6.676951 35 H 7.283803 7.329905 7.795801 6.061735 6.150017 36 H 8.006502 7.176074 7.622395 8.528046 7.069792 37 H 3.820976 3.774611 3.721993 4.547217 4.461708 38 H 10.573873 9.787281 10.628309 9.859531 8.273870 39 O 5.233498 4.574098 5.427019 4.405940 2.816141 40 H 5.233669 4.460599 5.330908 4.606325 2.816955 41 O 4.460270 5.162975 5.331090 2.676824 4.389569 42 H 5.330632 6.063264 6.241921 3.417990 5.158501 21 22 23 24 25 21 H 0.000000 22 H 4.281197 0.000000 23 H 2.472736 2.473259 0.000000 24 H 9.944947 8.077099 9.780982 0.000000 25 H 9.731564 7.751687 9.364634 1.749130 0.000000 26 C 9.822127 9.197304 10.302332 2.894073 3.411614 27 C 10.333499 9.155423 10.470686 2.168635 2.210750 28 H 6.542856 5.726403 5.887862 7.456767 6.150552 29 H 8.942177 7.363950 8.567217 3.765137 2.175634 30 H 4.983341 4.559666 5.246683 5.135796 4.845704 31 H 10.440600 10.119841 11.075604 3.897551 4.293666 32 H 10.054844 9.336674 10.556406 2.763998 3.810919 33 H 10.383394 9.325865 10.501381 3.046191 2.439512 34 H 8.274854 8.154641 8.865296 4.077205 3.834536 35 H 7.919342 7.991554 8.744023 4.071361 4.513940 36 H 8.570376 7.136928 7.921948 6.129309 4.521900 37 H 4.298520 4.221342 4.140759 7.061438 6.266198 38 H 11.374193 10.038685 11.463828 2.412637 2.704845 39 O 6.181107 5.165606 6.471337 5.805133 6.631011 40 H 6.180700 4.985736 6.326907 6.573774 7.373615 41 O 5.042638 6.120974 6.372546 7.442793 8.116430 42 H 5.855353 7.010152 7.284329 7.406263 8.205747 26 27 28 29 30 26 C 0.000000 27 C 1.527861 0.000000 28 H 7.580718 7.215408 0.000000 29 H 4.220085 3.284592 4.273642 0.000000 30 H 5.075679 5.378411 4.275220 4.290712 0.000000 31 H 1.091069 2.187542 8.128302 4.860626 5.831706 32 H 1.094054 2.156477 8.355277 5.007883 5.434953 33 H 2.147934 1.093475 6.681468 2.761420 5.461169 34 H 2.169929 2.798542 5.828340 3.472770 3.695335 35 H 2.200223 3.416662 6.913543 4.771901 3.641825 36 H 6.439993 5.670532 2.473022 2.450936 4.934706 37 H 7.025636 7.089181 2.481498 4.942370 2.452931 38 H 2.187801 1.091033 8.174928 4.069976 6.418875 39 O 6.529561 7.079776 8.211211 7.375031 4.226333 40 H 7.467070 7.961629 8.697971 8.110102 4.899832 41 O 7.099249 8.051824 8.502911 8.374779 4.456785 42 H 6.806738 7.892234 9.015917 8.566055 4.882369 31 32 33 34 35 31 H 0.000000 32 H 1.761626 0.000000 33 H 2.475407 3.050777 0.000000 34 H 2.464233 3.063287 2.633880 0.000000 35 H 2.647389 2.463090 3.777697 1.767291 0.000000 36 H 6.953619 7.297315 4.983994 5.105020 6.518565 37 H 7.655282 7.594637 6.852847 5.249922 5.738425 38 H 2.591704 2.487555 1.762283 3.819625 4.301924 39 O 7.424074 6.113233 7.759845 6.437373 5.233304 40 H 8.374782 7.035879 8.641169 7.358414 6.186930 41 O 7.715591 6.832182 8.564362 6.512551 5.165667 42 H 7.336441 6.470435 8.446299 6.378737 4.880342 36 37 38 39 40 36 H 0.000000 37 H 4.283122 0.000000 38 H 6.461345 8.145383 0.000000 39 O 8.659993 6.221829 7.774542 0.000000 40 H 9.273711 6.673409 8.635632 0.959767 0.000000 41 O 9.386052 6.161284 8.883785 2.754248 3.111272 42 H 9.742499 6.743761 8.675281 3.185320 3.655929 41 42 41 O 0.000000 42 H 0.960347 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3437159 0.1766155 0.1301738 Leave Link 202 at Thu Mar 1 01:00:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1941.5885417068 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029213766 Hartrees. Nuclear repulsion after empirical dispersion term = 1941.5856203302 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3711 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 237 GePol: Fraction of low-weight points (<1% of avg) = 6.39% GePol: Cavity surface area = 415.636 Ang**2 GePol: Cavity volume = 518.770 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158243333 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1941.5697959969 Hartrees. Leave Link 301 at Thu Mar 1 01:00:37 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43256 LenP2D= 92766. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.42D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 01:00:40 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 01:00:41 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000102 -0.000041 0.000092 Rot= 1.000000 0.000008 0.000007 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46261127160 Leave Link 401 at Thu Mar 1 01:00:48 2018, MaxMem= 3087007744 cpu: 93.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3523. Iteration 1 A*A^-1 deviation from orthogonality is 9.10D-15 for 1963 1384. Iteration 1 A^-1*A deviation from unit magnitude is 2.83D-14 for 1816. Iteration 1 A^-1*A deviation from orthogonality is 7.40D-15 for 1921 1914. E= -1479.02641147857 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02641147857 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=5.55D-04 OVMax= 5.51D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.12D-06 CP: 1.00D+00 E= -1479.02642600952 Delta-E= -0.000014530948 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02642600952 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.33D-04 DE=-1.45D-05 OVMax= 1.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.10D+00 E= -1479.02642668149 Delta-E= -0.000000671967 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02642668149 IErMin= 3 ErrMin= 6.65D-06 ErrMax= 6.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.249D+00 0.789D+00 Coeff: -0.372D-01 0.249D+00 0.789D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=3.75D-05 DE=-6.72D-07 OVMax= 4.19D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.49D-07 CP: 1.00D+00 1.11D+00 9.28D-01 E= -1479.02642671357 Delta-E= -0.000000032080 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02642671357 IErMin= 4 ErrMin= 4.81D-06 ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 4.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.889D-01 0.411D+00 0.675D+00 Coeff: 0.255D-02-0.889D-01 0.411D+00 0.675D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=2.82D-05 DE=-3.21D-08 OVMax= 2.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.11D+00 1.07D+00 7.79D-01 E= -1479.02642672962 Delta-E= -0.000000016048 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02642672962 IErMin= 5 ErrMin= 5.67D-07 ErrMax= 5.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.393D-01 0.899D-01 0.207D+00 0.740D+00 Coeff: 0.248D-02-0.393D-01 0.899D-01 0.207D+00 0.740D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=2.87D-06 DE=-1.60D-08 OVMax= 6.88D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.11D+00 1.08D+00 8.08D-01 9.85D-01 E= -1479.02642673003 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02642673003 IErMin= 6 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-11 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-03-0.492D-02-0.136D-01 0.115D-03 0.290D+00 0.728D+00 Coeff: 0.663D-03-0.492D-02-0.136D-01 0.115D-03 0.290D+00 0.728D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=8.04D-07 DE=-4.11D-10 OVMax= 2.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.11D+00 1.09D+00 8.19D-01 1.05D+00 CP: 9.22D-01 E= -1479.02642673020 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02642673020 IErMin= 7 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-12 BMatP= 7.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-04 0.304D-02-0.167D-01-0.259D-01 0.227D-01 0.278D+00 Coeff-Com: 0.739D+00 Coeff: -0.492D-04 0.304D-02-0.167D-01-0.259D-01 0.227D-01 0.278D+00 Coeff: 0.739D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=5.72D-09 MaxDP=3.37D-07 DE=-1.77D-10 OVMax= 1.11D-06 Error on total polarization charges = 0.00906 SCF Done: E(RM062X) = -1479.02642673 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0035 KE= 1.473825141750D+03 PE=-7.362908808711D+03 EE= 2.468487444234D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 01:13:24 2018, MaxMem= 3087007744 cpu: 8994.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 01:13:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61535598D+02 Leave Link 801 at Thu Mar 1 01:13:25 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 01:13:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 01:13:25 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 01:13:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 01:13:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43256 LenP2D= 92766. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 01:13:48 2018, MaxMem= 3087007744 cpu: 266.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 01:13:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 01:17:54 2018, MaxMem= 3087007744 cpu: 2952.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.69809427D-01-3.24221683D-02 2.63577118D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000287704 0.000042401 -0.000055094 2 6 0.000211474 0.000107168 -0.000007906 3 6 0.000237508 0.000004600 -0.000047802 4 6 0.000232632 0.000076488 0.000026306 5 6 0.000274029 -0.000182955 -0.000054822 6 6 0.000266809 -0.000117476 0.000019137 7 6 0.000284982 -0.000266516 -0.000022722 8 8 -0.000839732 -0.000011989 -0.000617185 9 14 -0.001186313 0.000279314 -0.000466244 10 1 -0.000049555 -0.000015726 -0.000025277 11 6 0.000341305 -0.000093937 0.000258815 12 6 0.000147421 0.000068554 0.000069824 13 6 -0.000196980 0.000002036 -0.000094749 14 6 -0.000184868 0.000060903 -0.000015011 15 6 0.000018347 -0.000111907 -0.000105419 16 6 0.000043075 0.000015058 0.000049979 17 6 0.000248366 -0.000159881 -0.000039487 18 6 0.000256987 -0.000097461 0.000040610 19 1 -0.000029269 0.000013681 0.000000460 20 1 0.000000590 -0.000013247 -0.000014226 21 1 0.000004229 0.000005500 0.000009347 22 1 0.000034344 -0.000021675 -0.000004912 23 1 0.000036521 -0.000011782 0.000006582 24 1 0.000014850 -0.000021817 -0.000010502 25 1 -0.000005956 0.000032798 -0.000004862 26 6 0.000582097 -0.000271803 0.000542302 27 6 0.000381155 -0.000006317 0.000593545 28 1 0.000026079 -0.000036834 -0.000002995 29 1 0.000018967 0.000002967 -0.000007550 30 1 0.000018381 0.000015813 0.000005023 31 1 0.000058389 -0.000022234 0.000075373 32 1 0.000066076 -0.000048342 0.000033404 33 1 0.000017841 0.000025247 0.000065984 34 1 0.000012135 0.000008541 0.000033970 35 1 0.000040495 -0.000018291 0.000007826 36 1 0.000024072 -0.000023538 -0.000007300 37 1 0.000023347 -0.000013623 0.000004066 38 1 0.000042457 -0.000010001 0.000063730 39 8 -0.000651699 0.000199663 -0.000188394 40 1 -0.000036192 0.000015207 -0.000001604 41 8 -0.000981881 0.000544600 -0.000092728 42 1 -0.000090220 0.000056814 -0.000019492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186313 RMS 0.000234692 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 01:17:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 300 Point Number: 68 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.070944 -0.367394 -1.065893 2 6 2.035416 -0.510930 0.759711 3 6 3.156599 -0.598656 1.582203 4 6 0.770250 -0.505709 1.352368 5 6 3.016016 -0.666470 2.962255 6 6 0.628419 -0.586605 2.729734 7 6 1.753362 -0.658807 3.539426 8 8 -0.990170 -0.477626 -1.700981 9 14 -2.243316 0.540673 -1.516966 10 1 -0.094037 -0.099446 -1.726175 11 6 2.086524 -2.145134 -1.635134 12 6 3.842355 -0.092262 -1.558652 13 6 -2.658699 0.997763 0.235152 14 6 -3.575570 0.246352 0.975915 15 6 -2.062008 2.102494 0.850590 16 6 -3.891471 0.590063 2.283047 17 6 -2.375567 2.451502 2.157341 18 6 -3.294312 1.696217 2.873418 19 1 -4.057397 -0.608808 0.516876 20 1 -1.341370 2.699784 0.301957 21 1 -4.609136 0.000380 2.839618 22 1 -1.905857 3.312604 2.615797 23 1 -3.545488 1.969732 3.890677 24 1 3.825803 0.610956 -2.393064 25 1 4.422199 0.377943 -0.765344 26 6 3.234580 -2.211031 -2.643078 27 6 4.398090 -1.446189 -2.014094 28 1 1.648131 -0.707501 4.615701 29 1 4.151205 -0.611722 1.153121 30 1 -0.114911 -0.432952 0.730625 31 1 3.499815 -3.242030 -2.882080 32 1 2.937997 -1.723710 -3.576626 33 1 4.764866 -2.006598 -1.149742 34 1 2.280693 -2.802810 -0.786067 35 1 1.122039 -2.415044 -2.062967 36 1 3.897521 -0.726078 3.588209 37 1 -0.362228 -0.577559 3.166768 38 1 5.233319 -1.323534 -2.705254 39 8 -1.835935 1.892544 -2.350290 40 1 -2.423010 2.650054 -2.298584 41 8 -3.562154 -0.237465 -2.087394 42 1 -3.426600 -0.824187 -2.835490 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.56532 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. Point Number 69 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 01:17:54 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.071678 -0.367298 -1.066053 2 6 0 2.036864 -0.510194 0.759644 3 6 0 3.158252 -0.598647 1.581826 4 6 0 0.771866 -0.505174 1.352565 5 6 0 3.017956 -0.667764 2.961837 6 6 0 0.630300 -0.587420 2.729890 7 6 0 1.755397 -0.660671 3.539259 8 8 0 -0.994582 -0.477657 -1.704214 9 14 0 -2.246884 0.541529 -1.518375 10 1 0 -0.098021 -0.100680 -1.728270 11 6 0 2.088924 -2.145798 -1.633317 12 6 0 3.843301 -0.091755 -1.558165 13 6 0 -2.660093 0.997783 0.234471 14 6 0 -3.576871 0.246795 0.975790 15 6 0 -2.061861 2.101710 0.849842 16 6 0 -3.891163 0.590161 2.283398 17 6 0 -2.373794 2.450359 2.157077 18 6 0 -3.292469 1.695521 2.873710 19 1 0 -4.059899 -0.607728 0.516831 20 1 0 -1.341297 2.698681 0.300763 21 1 0 -4.608782 0.000829 2.840401 22 1 0 -1.902902 3.310849 2.615467 23 1 0 -3.542403 1.968757 3.891350 24 1 0 3.826878 0.609415 -2.394298 25 1 0 4.421850 0.380981 -0.765398 26 6 0 3.238726 -2.212956 -2.639209 27 6 0 4.400764 -1.446201 -2.009872 28 1 0 1.650368 -0.710565 4.615499 29 1 0 4.152754 -0.611492 1.152486 30 1 0 -0.113440 -0.431627 0.731063 31 1 0 3.504916 -3.244270 -2.875790 32 1 0 2.943421 -1.727620 -3.574194 33 1 0 4.766538 -2.004637 -1.143817 34 1 0 2.281734 -2.802262 -0.783004 35 1 0 1.125290 -2.416660 -2.062488 36 1 0 3.899577 -0.728062 3.587563 37 1 0 -0.360247 -0.578677 3.167151 38 1 0 5.237002 -1.324374 -2.699966 39 8 0 -1.839386 1.893611 -2.351296 40 1 0 -2.426088 2.651355 -2.298734 41 8 0 -3.567304 -0.234598 -2.087871 42 1 0 -3.433973 -0.819828 -2.837532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831612 0.000000 3 C 2.871485 1.393311 0.000000 4 C 2.749225 1.397069 2.399195 0.000000 5 C 4.148448 2.415993 1.388845 2.767872 0.000000 6 C 4.066351 2.422036 2.776458 1.387022 2.400241 7 C 4.625473 2.797879 2.409023 2.402737 1.388352 8 O 3.133907 3.906574 5.297048 3.530579 6.156998 9 Si 4.436275 4.964473 6.334567 4.295432 7.018065 10 H 2.284121 3.303809 4.669905 3.226742 5.659329 11 C 1.866855 2.898996 3.724820 3.652641 4.915601 12 C 1.859233 2.968256 3.253579 4.251703 4.630702 13 C 5.093571 4.960969 6.181997 3.909905 6.515583 14 C 6.037577 5.668666 6.814979 4.429326 6.947845 15 C 5.181968 4.861042 5.922609 3.883114 6.159144 16 C 6.905869 6.218852 7.183295 4.879554 7.055394 17 C 6.171708 5.492868 6.342782 4.390625 6.280231 18 C 6.967856 6.142983 6.967350 4.865773 6.739017 19 H 6.337157 6.102376 7.296300 4.904581 7.488504 20 H 4.787151 4.681819 5.723586 3.979501 6.116973 21 H 7.747544 6.982500 7.891147 5.605449 7.656951 22 H 6.548255 5.793635 6.478260 4.828181 6.337522 23 H 7.845438 6.861560 7.538185 5.583787 7.131168 24 H 2.408097 3.795395 4.209042 4.961289 5.565404 25 H 2.484679 2.967845 2.840037 4.312009 4.118624 26 C 2.691333 3.986988 4.519912 4.993614 5.814471 27 C 2.734861 3.759567 3.893902 5.035913 5.218813 28 H 5.707483 3.880354 3.389603 3.385364 2.146328 29 H 3.051627 2.154431 1.083297 3.388472 2.136512 30 H 2.829930 2.151929 3.384621 1.084177 3.851981 31 H 3.688670 4.779825 5.195174 5.731597 6.399484 32 H 2.983485 4.591963 5.282544 5.521140 6.621824 33 H 3.154235 3.647964 3.463022 4.943452 4.658450 34 H 2.460344 2.773680 3.349123 3.480944 4.372864 35 H 2.467471 3.525622 4.551827 3.929539 5.646650 36 H 5.012735 3.393272 2.142264 3.850646 1.082786 37 H 4.886610 3.398077 3.859209 2.140048 3.385609 38 H 3.688488 4.782538 4.814730 6.085355 6.116479 39 O 4.696805 5.521009 6.830606 5.127513 7.640929 40 H 5.555328 6.266340 7.536983 5.789868 8.266062 41 O 5.732350 6.292138 7.670222 5.544205 8.309804 42 H 5.801302 6.554816 7.939589 5.945166 8.676589 6 7 8 9 10 6 C 0.000000 7 C 1.387908 0.000000 8 O 4.723724 5.923672 0.000000 9 Si 5.253616 6.560733 1.625281 0.000000 10 H 4.543409 5.612096 0.972889 2.252577 0.000000 11 C 4.857335 5.391882 3.506527 5.102370 2.995706 12 C 5.381122 5.537756 4.855446 6.123152 3.945001 13 C 4.423423 5.759223 2.951161 1.857789 3.409280 14 C 4.633905 5.985646 3.791499 2.841935 4.419851 15 C 4.244259 5.425419 3.783572 2.841980 3.918399 16 C 4.693579 5.918228 5.042962 4.142403 5.564052 17 C 4.310545 5.351557 5.038359 4.143511 5.175217 18 C 4.540994 5.610308 5.564204 4.659974 5.882946 19 H 5.186137 6.554048 3.787628 2.958020 4.581928 20 H 4.537215 5.600234 3.772170 2.963555 3.674118 21 H 5.273161 6.436518 5.826226 4.986968 6.421061 22 H 4.650453 5.478095 5.816998 4.987595 5.810696 23 H 5.029362 5.924909 6.617149 5.742863 6.908435 24 H 6.156933 6.411806 4.990432 6.136973 4.043842 25 H 5.246970 5.169631 5.563845 6.713030 4.646327 26 C 6.186556 6.540896 4.669729 6.239821 4.052825 27 C 6.117127 6.197409 5.490105 6.955851 4.704124 28 H 2.147376 1.082503 6.854836 7.374329 6.608497 29 H 3.859594 3.383256 5.888439 7.029817 5.160307 30 H 2.138395 3.380974 2.590193 3.249398 2.481549 31 H 6.837098 7.133628 5.410381 7.018408 4.917327 32 H 6.811172 7.290473 4.535096 6.026167 3.912126 33 H 5.841453 5.727514 5.986336 7.470699 5.256479 34 H 4.469137 4.852360 4.121488 5.677155 3.722272 35 H 5.153447 5.904244 2.895160 4.518684 2.640446 36 H 3.382832 2.145782 7.212378 8.090825 6.680755 37 H 1.082801 2.149684 4.913530 5.173820 4.925687 38 H 7.158781 7.175654 6.367189 7.802968 5.559144 39 O 6.170358 7.358360 2.599100 1.639493 2.719874 40 H 6.717011 7.908003 3.491902 2.256644 3.649524 41 O 6.399624 7.757402 2.612502 1.634077 3.490440 42 H 6.896994 8.223039 2.711480 2.236660 3.588344 11 12 13 14 15 11 C 0.000000 12 C 2.702329 0.000000 13 C 5.993656 6.833357 0.000000 14 C 6.680807 7.848216 1.397862 0.000000 15 C 6.437113 6.743939 1.398290 2.398297 0.000000 16 C 7.654252 8.662826 2.424828 1.387991 2.772402 17 C 7.443629 7.675782 2.426593 2.774622 1.388424 18 C 8.001776 8.588078 2.802198 2.404536 2.403212 19 H 6.693043 8.187332 2.148686 1.083590 3.382914 20 H 6.243082 6.174318 2.153293 3.386030 1.084930 21 H 8.335552 9.528571 3.403259 2.145254 3.855234 22 H 7.985102 7.875009 3.404813 3.857349 2.145860 23 H 8.897380 9.406995 3.885102 3.386272 3.385329 24 H 3.345262 1.091342 7.010139 8.142757 6.886845 25 H 3.546892 1.089348 7.178726 8.187141 6.899885 26 C 1.529173 2.456351 7.304995 8.097589 7.673724 27 C 2.444551 1.532752 7.801656 8.684646 7.907664 28 H 6.426502 6.580730 6.379023 6.441122 5.989132 29 H 3.791331 2.777322 7.060269 7.779138 6.787819 30 H 3.657744 4.583872 2.962306 3.537725 3.198163 31 H 2.180690 3.433510 8.104078 8.784868 8.570230 32 H 2.161490 2.747765 7.302953 8.192367 7.699916 33 H 2.725647 2.164064 8.128287 8.897986 8.213634 34 H 1.091400 3.222766 6.316428 6.834717 6.751440 35 H 1.089102 3.612078 5.591384 6.199633 6.249421 36 H 5.704913 5.185227 7.566442 7.979285 7.144331 37 H 5.612380 6.343148 4.046619 3.978710 3.930634 38 H 3.423868 2.182994 8.738847 9.678022 8.809801 39 O 5.680136 6.071546 2.856967 4.098824 3.215600 40 H 6.621238 6.883192 3.034170 4.222407 3.216878 41 O 5.987673 7.430885 2.781199 3.101266 4.044113 42 H 5.806094 7.424661 3.652370 3.962263 4.900490 16 17 18 19 20 16 C 0.000000 17 C 2.403893 0.000000 18 C 1.388785 1.388274 0.000000 19 H 2.141067 3.858141 3.383605 0.000000 20 H 3.857268 2.138601 3.381339 4.286003 0.000000 21 H 1.082839 3.385602 2.146106 2.463857 4.940103 22 H 3.386089 1.082730 2.146362 4.940866 2.459269 23 H 2.146549 2.145994 1.082921 4.277085 4.274338 24 H 9.024930 7.909009 8.922815 8.494549 6.191803 25 H 8.856924 7.681404 8.630286 8.634913 6.302563 26 C 9.106308 8.732196 9.398136 8.112168 7.331045 27 C 9.556934 8.856708 9.638756 8.869616 7.449184 28 H 6.151354 5.677073 5.766691 7.029709 6.260189 29 H 8.211427 7.278733 7.982247 8.237217 6.470493 30 H 4.210105 3.930465 4.384280 3.956191 3.389929 31 H 9.799085 9.608214 10.181489 8.699865 8.300298 32 H 9.294893 8.864296 9.601025 8.187621 7.277791 33 H 9.666156 9.040311 9.735465 9.089285 7.843065 34 H 7.682188 7.609733 8.041974 6.835339 6.675424 35 H 7.286460 7.330497 7.796966 6.067233 6.151075 36 H 8.008383 7.176617 7.622917 8.532124 7.071944 37 H 3.822900 3.774874 3.722366 4.551095 4.463150 38 H 10.574628 9.785893 10.627206 9.863759 8.274260 39 O 5.233465 4.573946 5.426912 4.406079 2.815963 40 H 5.233632 4.460649 5.330892 4.606341 2.817161 41 O 4.460169 5.162659 5.330870 2.677004 4.389169 42 H 5.331136 6.063350 6.242218 3.418848 5.158303 21 22 23 24 25 21 H 0.000000 22 H 4.281193 0.000000 23 H 2.472732 2.473267 0.000000 24 H 9.946497 8.076253 9.780771 0.000000 25 H 9.731321 7.747055 9.361392 1.749140 0.000000 26 C 9.823968 9.195672 10.301390 2.893386 3.411666 27 C 10.333971 9.152021 10.468059 2.168568 2.210827 28 H 6.544770 5.726922 5.887957 7.457667 6.150336 29 H 8.943629 7.361796 8.565892 3.765168 2.176165 30 H 4.984418 4.556235 5.244716 5.135928 4.844439 31 H 10.442107 10.117706 11.074048 3.896971 4.293830 32 H 10.058346 9.337286 10.557626 2.763039 3.810681 33 H 10.382317 9.320302 10.496631 3.046299 2.439915 34 H 8.274394 8.150516 8.861872 4.077166 3.835811 35 H 7.922257 7.991093 8.744566 4.070111 4.514039 36 H 8.572147 7.136283 7.921375 6.129992 4.522280 37 H 4.300307 4.220492 4.140048 7.062103 6.265328 38 H 11.375029 10.035804 11.461593 2.412763 2.704675 39 O 6.181091 5.165397 6.471208 5.810125 6.633717 40 H 6.180627 4.985782 6.326866 6.578619 7.375634 41 O 5.042615 6.120606 6.372321 7.448502 8.121235 42 H 5.855986 7.010126 7.284629 7.413444 8.212773 26 27 28 29 30 26 C 0.000000 27 C 1.527845 0.000000 28 H 7.576995 7.211198 0.000000 29 H 4.216288 3.280054 4.273664 0.000000 30 H 5.076306 5.377743 4.275239 4.290730 0.000000 31 H 1.091072 2.187558 8.122710 4.855741 5.832054 32 H 1.094053 2.156421 8.353290 5.004971 5.436841 33 H 2.147977 1.093478 6.674942 2.755102 5.459279 34 H 2.169934 2.798999 5.823886 3.470780 3.694478 35 H 2.200162 3.416619 6.912450 4.770767 3.644000 36 H 6.435397 5.665527 2.473034 2.450977 4.934752 37 H 7.024051 7.086705 2.481468 4.942381 2.452970 38 H 2.187779 1.091039 8.170479 4.065118 6.418426 39 O 6.537125 7.085929 8.215616 7.379551 4.229250 40 H 7.474460 7.967391 8.702105 8.114077 4.902325 41 O 7.109143 8.060035 8.507986 8.381006 4.462553 42 H 6.819461 7.903193 9.022757 8.574501 4.889939 31 32 33 34 35 31 H 0.000000 32 H 1.761611 0.000000 33 H 2.475502 3.050776 0.000000 34 H 2.464000 3.063238 2.634510 0.000000 35 H 2.647455 2.462850 3.777883 1.767238 0.000000 36 H 6.947085 7.294116 4.976668 5.101135 6.516986 37 H 7.652582 7.594737 6.848484 5.246725 5.738826 38 H 2.591725 2.487448 1.762298 3.820014 4.301818 39 O 7.431990 6.122421 7.764830 6.441614 5.239385 40 H 8.382613 7.045129 8.645575 7.362267 6.192970 41 O 7.726269 6.843084 8.571884 6.519725 5.175179 42 H 7.350344 6.483665 8.456999 6.389087 4.892592 36 37 38 39 40 36 H 0.000000 37 H 4.283126 0.000000 38 H 6.455797 8.142993 0.000000 39 O 8.664809 6.225216 7.781534 0.000000 40 H 9.278092 6.676579 8.642358 0.959770 0.000000 41 O 9.391931 6.165943 8.892585 2.753973 3.110557 42 H 9.750448 6.749975 8.686731 3.184632 3.654483 41 42 41 O 0.000000 42 H 0.960345 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3436299 0.1764652 0.1300802 Leave Link 202 at Thu Mar 1 01:17:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1941.2049233955 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029201350 Hartrees. Nuclear repulsion after empirical dispersion term = 1941.2020032605 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3711 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.33% GePol: Cavity surface area = 415.722 Ang**2 GePol: Cavity volume = 518.881 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158239459 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1941.1861793146 Hartrees. Leave Link 301 at Thu Mar 1 01:17:55 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43246 LenP2D= 92744. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.42D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 01:17:58 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 01:17:59 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000104 -0.000040 0.000093 Rot= 1.000000 0.000008 0.000007 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46268582442 Leave Link 401 at Thu Mar 1 01:18:07 2018, MaxMem= 3087007744 cpu: 93.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 6.08D-15 for 1950 1358. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-14 for 1496 1469. E= -1479.02648773980 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02648773980 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.08D-06 MaxDP=5.47D-04 OVMax= 5.53D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.08D-06 CP: 1.00D+00 E= -1479.02650268202 Delta-E= -0.000014942216 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02650268202 IErMin= 2 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-07 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.111D+01 Coeff: -0.114D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.28D-04 DE=-1.49D-05 OVMax= 1.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.10D+00 E= -1479.02650337434 Delta-E= -0.000000692319 Rises=F Damp=F DIIS: error= 6.52D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02650337434 IErMin= 3 ErrMin= 6.52D-06 ErrMax= 6.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 2.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-01 0.246D+00 0.791D+00 Coeff: -0.371D-01 0.246D+00 0.791D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.67D-07 MaxDP=3.54D-05 DE=-6.92D-07 OVMax= 4.18D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 1.11D+00 9.31D-01 E= -1479.02650340682 Delta-E= -0.000000032477 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02650340682 IErMin= 4 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 4.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.886D-01 0.413D+00 0.673D+00 Coeff: 0.256D-02-0.886D-01 0.413D+00 0.673D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=2.70D-05 DE=-3.25D-08 OVMax= 2.05D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.11D+00 1.07D+00 7.80D-01 E= -1479.02650342321 Delta-E= -0.000000016395 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02650342321 IErMin= 5 ErrMin= 5.64D-07 ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.393D-01 0.902D-01 0.207D+00 0.740D+00 Coeff: 0.249D-02-0.393D-01 0.902D-01 0.207D+00 0.740D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=2.80D-06 DE=-1.64D-08 OVMax= 6.92D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 1.11D+00 1.09D+00 8.10D-01 9.89D-01 E= -1479.02650342381 Delta-E= -0.000000000593 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02650342381 IErMin= 6 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-11 BMatP= 4.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.666D-03-0.492D-02-0.137D-01 0.379D-04 0.290D+00 0.728D+00 Coeff: 0.666D-03-0.492D-02-0.137D-01 0.379D-04 0.290D+00 0.728D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=8.31D-07 DE=-5.93D-10 OVMax= 2.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.11D+00 1.09D+00 8.21D-01 1.05D+00 CP: 9.24D-01 E= -1479.02650342393 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02650342393 IErMin= 7 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-12 BMatP= 7.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-04 0.306D-02-0.167D-01-0.259D-01 0.215D-01 0.276D+00 Coeff-Com: 0.743D+00 Coeff: -0.526D-04 0.306D-02-0.167D-01-0.259D-01 0.215D-01 0.276D+00 Coeff: 0.743D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=3.41D-07 DE=-1.24D-10 OVMax= 1.13D-06 Error on total polarization charges = 0.00906 SCF Done: E(RM062X) = -1479.02650342 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0035 KE= 1.473823622659D+03 PE=-7.362138667858D+03 EE= 2.468102362460D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 01:30:42 2018, MaxMem= 3087007744 cpu: 8996.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 01:30:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61633346D+02 Leave Link 801 at Thu Mar 1 01:30:42 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 01:30:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 01:30:43 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 01:30:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 01:30:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43246 LenP2D= 92744. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 01:31:05 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 01:31:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 01:35:11 2018, MaxMem= 3087007744 cpu: 2943.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.69963705D-01-3.26354673D-02 2.64424693D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000243479 0.000025027 -0.000061008 2 6 0.000194524 0.000098663 -0.000010682 3 6 0.000224452 -0.000001864 -0.000056537 4 6 0.000218441 0.000073012 0.000029923 5 6 0.000268844 -0.000179454 -0.000062400 6 6 0.000260464 -0.000110800 0.000024228 7 6 0.000282967 -0.000255438 -0.000023611 8 8 -0.000802438 0.000001724 -0.000588180 9 14 -0.001141416 0.000278809 -0.000453038 10 1 -0.000047587 -0.000014389 -0.000023730 11 6 0.000329978 -0.000096830 0.000247241 12 6 0.000125977 0.000075764 0.000064665 13 6 -0.000191650 0.000005990 -0.000093932 14 6 -0.000180346 0.000062543 -0.000017685 15 6 0.000021037 -0.000108678 -0.000101761 16 6 0.000044729 0.000013648 0.000047036 17 6 0.000248486 -0.000159917 -0.000036046 18 6 0.000256603 -0.000100133 0.000040902 19 1 -0.000028646 0.000013878 0.000000073 20 1 0.000000891 -0.000012838 -0.000013704 21 1 0.000004332 0.000005215 0.000008896 22 1 0.000034205 -0.000021809 -0.000004439 23 1 0.000036363 -0.000012265 0.000006547 24 1 0.000012449 -0.000021799 -0.000010708 25 1 -0.000008361 0.000033681 -0.000006112 26 6 0.000575308 -0.000266891 0.000536427 27 6 0.000367726 0.000005767 0.000590748 28 1 0.000026391 -0.000035175 -0.000002928 29 1 0.000017652 0.000001988 -0.000008787 30 1 0.000017081 0.000015260 0.000005787 31 1 0.000058248 -0.000021294 0.000075189 32 1 0.000065878 -0.000048309 0.000033262 33 1 0.000016488 0.000026768 0.000065521 34 1 0.000010762 0.000008078 0.000032536 35 1 0.000040006 -0.000018344 0.000006467 36 1 0.000023891 -0.000023051 -0.000008335 37 1 0.000023031 -0.000012692 0.000004973 38 1 0.000041319 -0.000008535 0.000063875 39 8 -0.000635302 0.000199076 -0.000185972 40 1 -0.000035646 0.000014832 -0.000001872 41 8 -0.000934874 0.000516291 -0.000094155 42 1 -0.000085733 0.000054489 -0.000018675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141416 RMS 0.000226601 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 01:35:11 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 300 Point Number: 69 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.071678 -0.367298 -1.066053 2 6 2.036864 -0.510194 0.759644 3 6 3.158252 -0.598647 1.581826 4 6 0.771866 -0.505174 1.352565 5 6 3.017956 -0.667764 2.961837 6 6 0.630300 -0.587420 2.729890 7 6 1.755397 -0.660671 3.539259 8 8 -0.994582 -0.477657 -1.704214 9 14 -2.246884 0.541529 -1.518375 10 1 -0.098021 -0.100680 -1.728270 11 6 2.088924 -2.145798 -1.633317 12 6 3.843301 -0.091755 -1.558165 13 6 -2.660093 0.997783 0.234471 14 6 -3.576871 0.246795 0.975790 15 6 -2.061861 2.101710 0.849842 16 6 -3.891163 0.590161 2.283398 17 6 -2.373794 2.450359 2.157077 18 6 -3.292469 1.695521 2.873710 19 1 -4.059899 -0.607728 0.516831 20 1 -1.341297 2.698681 0.300763 21 1 -4.608782 0.000829 2.840401 22 1 -1.902902 3.310849 2.615467 23 1 -3.542403 1.968757 3.891350 24 1 3.826878 0.609415 -2.394298 25 1 4.421850 0.380981 -0.765398 26 6 3.238726 -2.212956 -2.639209 27 6 4.400764 -1.446201 -2.009872 28 1 1.650368 -0.710565 4.615499 29 1 4.152754 -0.611492 1.152486 30 1 -0.113440 -0.431627 0.731063 31 1 3.504916 -3.244270 -2.875790 32 1 2.943421 -1.727620 -3.574194 33 1 4.766538 -2.004637 -1.143817 34 1 2.281734 -2.802262 -0.783004 35 1 1.125290 -2.416660 -2.062488 36 1 3.899577 -0.728062 3.587563 37 1 -0.360247 -0.578677 3.167151 38 1 5.237002 -1.324374 -2.699966 39 8 -1.839386 1.893611 -2.351296 40 1 -2.426088 2.651355 -2.298734 41 8 -3.567304 -0.234598 -2.087871 42 1 -3.433973 -0.819828 -2.837532 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.67683 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. Point Number 70 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 01:35:11 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.072311 -0.367248 -1.066235 2 6 0 2.038236 -0.509497 0.759555 3 6 0 3.159862 -0.598685 1.581375 4 6 0 0.773430 -0.504647 1.352795 5 6 0 3.019918 -0.669074 2.961352 6 6 0 0.632194 -0.588212 2.730087 7 6 0 1.757481 -0.662513 3.539081 8 8 0 -0.998931 -0.477617 -1.707390 9 14 0 -2.250424 0.542410 -1.519788 10 1 0 -0.101944 -0.101830 -1.730301 11 6 0 2.091317 -2.146502 -1.631529 12 6 0 3.844119 -0.091181 -1.557700 13 6 0 -2.661492 0.997832 0.233775 14 6 0 -3.578180 0.247263 0.975640 15 6 0 -2.061689 2.100925 0.849097 16 6 0 -3.890835 0.590251 2.283738 17 6 0 -2.371966 2.449179 2.156831 18 6 0 -3.290572 1.694784 2.874012 19 1 0 -4.062428 -0.606602 0.516748 20 1 0 -1.341197 2.697579 0.299578 21 1 0 -4.608408 0.001268 2.841168 22 1 0 -1.899866 3.309033 2.615170 23 1 0 -3.539238 1.967713 3.892046 24 1 0 3.827774 0.607856 -2.395615 25 1 0 4.421316 0.384211 -0.765515 26 6 0 3.242952 -2.214904 -2.635263 27 6 0 4.403424 -1.446127 -2.005539 28 1 0 1.652703 -0.713581 4.615291 29 1 0 4.154238 -0.611339 1.151726 30 1 0 -0.112046 -0.430308 0.731572 31 1 0 3.510174 -3.246527 -2.869335 32 1 0 2.948977 -1.731632 -3.571734 33 1 0 4.768163 -2.002508 -1.137721 34 1 0 2.282696 -2.801748 -0.779954 35 1 0 1.128579 -2.418329 -2.062119 36 1 0 3.901683 -0.730065 3.586810 37 1 0 -0.358233 -0.579749 3.167621 38 1 0 5.240714 -1.325119 -2.694512 39 8 0 -1.842854 1.894707 -2.352319 40 1 0 -2.429211 2.652664 -2.298911 41 8 0 -3.572360 -0.231794 -2.088369 42 1 0 -3.441192 -0.815531 -2.839570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831639 0.000000 3 C 2.871614 1.393337 0.000000 4 C 2.749122 1.397030 2.399198 0.000000 5 C 4.148555 2.416004 1.388839 2.767887 0.000000 6 C 4.066303 2.422013 2.776464 1.387034 2.400260 7 C 4.625498 2.797858 2.409017 2.402733 1.388366 8 O 3.139393 3.912955 5.303414 3.536485 6.163193 9 Si 4.440633 4.969358 6.339598 4.300204 7.023163 10 H 2.288846 3.308466 4.674767 3.230174 5.663868 11 C 1.866993 2.898255 3.722939 3.652219 4.913211 12 C 1.859316 2.967468 3.252623 4.251008 4.629805 13 C 5.095327 4.963459 6.184906 3.912587 6.518947 14 C 6.039447 5.671288 6.817900 4.432169 6.951088 15 C 5.181730 4.861245 5.923574 3.883377 6.160945 16 C 6.906390 6.219844 7.184651 4.880658 7.057164 17 C 6.170252 5.491451 6.342062 4.389201 6.280380 18 C 6.966924 6.142148 6.966994 4.864947 6.739268 19 H 6.340200 6.106266 7.300340 4.908655 7.492637 20 H 4.786506 4.681611 5.724325 3.979343 6.118719 21 H 7.748264 6.983686 7.892594 5.606727 7.658666 22 H 6.545683 5.790779 6.476097 4.825376 6.336359 23 H 7.843855 6.859831 7.536812 5.582066 7.130313 24 H 2.408263 3.795526 4.209311 4.961578 5.565993 25 H 2.484542 2.967090 2.839937 4.310961 4.118600 26 C 2.691855 3.985541 4.516537 4.992807 5.810459 27 C 2.735025 3.757278 3.889802 5.034049 5.214202 28 H 5.707517 3.880333 3.389598 3.385358 2.146339 29 H 3.051778 2.154445 1.083301 3.388462 2.136530 30 H 2.829752 2.151922 3.384657 1.084211 3.852029 31 H 3.689020 4.777737 5.190627 5.730101 6.393788 32 H 2.984563 4.591636 5.280396 5.521728 6.619311 33 H 3.153856 3.644344 3.456998 4.940056 4.651538 34 H 2.460286 2.772050 3.346459 3.478962 4.369115 35 H 2.467661 3.526040 4.551073 3.930642 5.645557 36 H 5.012890 3.393296 2.142272 3.850663 1.082787 37 H 4.886536 3.398056 3.859214 2.140069 3.385621 38 H 3.688846 4.780343 4.810495 6.083625 6.111556 39 O 4.700954 5.525108 6.835066 5.131249 7.645562 40 H 5.559051 6.269892 7.540930 5.793140 8.270267 41 O 5.738067 6.298141 7.676226 5.549951 8.315589 42 H 5.808992 6.562887 7.947685 5.952782 8.684358 6 7 8 9 10 6 C 0.000000 7 C 1.387899 0.000000 8 O 4.729059 5.929372 0.000000 9 Si 5.258254 6.565615 1.625387 0.000000 10 H 4.546492 5.615890 0.972793 2.252848 0.000000 11 C 4.856027 5.389701 3.512914 5.108175 3.000139 12 C 5.380392 5.536936 4.860749 6.127506 3.949851 13 C 4.426678 5.762735 2.951132 1.857786 3.408539 14 C 4.637171 5.989007 3.791652 2.842043 4.419072 15 C 4.245773 5.427584 3.783379 2.841867 3.917401 16 C 4.695295 5.920201 5.043069 4.142469 5.563019 17 C 4.310377 5.352157 5.038210 4.143437 5.174016 18 C 4.541022 5.610883 5.564188 4.659973 5.881741 19 H 5.190249 6.558122 3.787933 2.958219 4.581425 20 H 4.538510 5.602358 3.771861 2.963367 3.673262 21 H 5.274821 6.438341 5.826408 4.987069 6.420060 22 H 4.648984 5.477497 5.816779 4.987482 5.809444 23 H 5.028295 5.924348 6.617135 5.742863 6.907155 24 H 6.157527 6.412533 4.994896 6.141323 4.048331 25 H 5.246169 5.169255 5.568569 6.716106 4.650477 26 C 6.184591 6.537513 4.676824 6.246939 4.058616 27 C 6.114274 6.193374 5.496576 6.961604 4.709696 28 H 2.147358 1.082503 6.860257 7.379099 6.612077 29 H 3.859605 3.383272 5.894707 7.034758 5.165343 30 H 2.138432 3.381000 2.595638 3.253838 2.483711 31 H 6.833954 7.128594 5.417473 7.025796 4.922795 32 H 6.810862 7.288784 4.542501 6.034527 3.918577 33 H 5.836644 5.721213 5.992428 7.475503 5.261338 34 H 4.465903 4.848324 4.126839 5.681542 3.725483 35 H 5.153733 5.903546 2.901465 4.525236 2.643947 36 H 3.382847 2.145797 7.218608 8.095984 6.685461 37 H 1.082799 2.149670 4.917993 5.177975 4.927853 38 H 7.155959 7.171446 6.373840 7.809276 5.565082 39 O 6.174270 7.362770 2.599242 1.639491 2.720999 40 H 6.720588 7.912076 3.492027 2.256583 3.650578 41 O 6.404907 7.762791 2.613065 1.634072 3.491259 42 H 6.904001 8.230237 2.713053 2.236908 3.590323 11 12 13 14 15 11 C 0.000000 12 C 2.702242 0.000000 13 C 5.996281 6.835079 0.000000 14 C 6.683609 7.850024 1.397867 0.000000 15 C 6.437515 6.743632 1.398285 2.398295 0.000000 16 C 7.655408 8.663170 2.424820 1.387989 2.772383 17 C 7.442637 7.674040 2.426598 2.774634 1.388423 18 C 8.001256 8.586825 2.802202 2.404548 2.403203 19 H 6.697384 8.190389 2.148697 1.083588 3.382915 20 H 6.243112 6.173667 2.153288 3.386030 1.084931 21 H 8.336921 9.529103 3.403251 2.145246 3.855215 22 H 7.982910 7.871954 3.404815 3.857360 2.145862 23 H 8.896055 9.404931 3.885106 3.386279 3.385326 24 H 3.344487 1.091339 7.012585 8.145155 6.887902 25 H 3.547307 1.089362 7.179226 8.187937 6.898075 26 C 1.529191 2.456165 7.308591 8.101156 7.675048 27 C 2.444636 1.532730 7.803878 8.686829 7.907479 28 H 6.424048 6.579932 6.382702 6.444564 5.991858 29 H 3.789310 2.776279 7.063019 7.781934 6.788646 30 H 3.658466 4.583341 2.964298 3.540163 3.197196 31 H 2.180682 3.433382 8.107610 8.788354 8.571327 32 H 2.161503 2.747489 7.308163 8.197464 7.703183 33 H 2.725818 2.164119 8.129134 8.898832 8.211729 34 H 1.091399 3.223369 6.317392 6.835821 6.750088 35 H 1.089111 3.611678 5.595170 6.203784 6.251132 36 H 5.702173 5.184348 7.569923 7.982589 7.146425 37 H 5.611314 6.342485 4.049841 3.982058 3.932344 38 H 3.423931 2.182985 8.741615 9.680666 8.810223 39 O 5.685826 6.075923 2.856998 4.098870 3.215506 40 H 6.626655 6.887143 3.034291 4.222412 3.217055 41 O 5.996003 7.436770 2.781009 3.101238 4.043812 42 H 5.817173 7.432606 3.652625 3.962843 4.900512 16 17 18 19 20 16 C 0.000000 17 C 2.403889 0.000000 18 C 1.388788 1.388272 0.000000 19 H 2.141064 3.858151 3.383612 0.000000 20 H 3.857250 2.138592 3.381327 4.286009 0.000000 21 H 1.082839 3.385596 2.146105 2.463844 4.940085 22 H 3.386086 1.082729 2.146360 4.940875 2.459259 23 H 2.146550 2.145997 1.082921 4.277086 4.274332 24 H 9.026272 7.908984 8.923073 8.497767 6.192679 25 H 8.856199 7.678079 8.627687 8.637119 6.300211 26 C 9.108039 8.731846 9.398122 8.117289 7.332135 27 C 9.557168 8.854640 9.637060 8.873409 7.448795 28 H 6.153611 5.678471 5.767862 7.033649 6.262973 29 H 8.212702 7.277936 7.981834 8.241166 6.471082 30 H 4.210702 3.928111 4.382818 3.960145 3.388379 31 H 9.800508 9.607444 10.180999 8.705117 8.301217 32 H 9.298426 8.866120 9.603121 8.193972 7.280835 33 H 9.664732 9.036208 9.731762 9.092038 7.840978 34 H 7.681429 7.606762 8.039377 6.838179 6.673874 35 H 7.289207 7.331166 7.798204 6.072846 6.152229 36 H 8.010279 7.177124 7.623418 8.536251 7.074068 37 H 3.824843 3.775079 3.722676 4.555097 4.464613 38 H 10.575292 9.784363 10.625964 9.867973 8.274553 39 O 5.233436 4.573820 5.426821 4.406200 2.815816 40 H 5.233600 4.460753 5.330911 4.606316 2.817434 41 O 4.460101 5.162391 5.330697 2.677177 4.388805 42 H 5.331668 6.063464 6.242547 3.419715 5.158117 21 22 23 24 25 21 H 0.000000 22 H 4.281190 0.000000 23 H 2.472727 2.473275 0.000000 24 H 9.947915 8.075283 9.780427 0.000000 25 H 9.730916 7.742155 9.357926 1.749153 0.000000 26 C 9.825811 9.193993 10.300395 2.892649 3.411730 27 C 10.334343 9.148441 10.465261 2.168497 2.210909 28 H 6.546757 5.727359 5.888010 7.458548 6.150077 29 H 8.945025 7.359563 8.564487 3.765188 2.176756 30 H 4.985371 4.552682 5.242590 5.136075 4.843148 31 H 10.443629 10.115517 11.072433 3.896350 4.294007 32 H 10.061924 9.337953 10.558887 2.762017 3.810438 33 H 10.381078 9.314466 10.491622 3.046412 2.440342 34 H 8.273859 8.146308 8.858344 4.077134 3.837218 35 H 7.925256 7.990694 8.745167 4.068743 4.514148 36 H 8.573942 7.135570 7.920762 6.130653 4.522650 37 H 4.302109 4.219532 4.139220 7.062766 6.264413 38 H 11.375775 10.032745 11.459190 2.412909 2.704487 39 O 6.181076 5.165222 6.471100 5.814971 6.636217 40 H 6.180551 4.985903 6.326869 6.583346 7.377459 41 O 5.042623 6.120292 6.372149 7.453952 8.125778 42 H 5.856649 7.010129 7.284965 7.420309 8.219496 26 27 28 29 30 26 C 0.000000 27 C 1.527830 0.000000 28 H 7.573203 7.206836 0.000000 29 H 4.212261 3.275253 4.273689 0.000000 30 H 5.077043 5.377093 4.275261 4.290744 0.000000 31 H 1.091075 2.187573 8.116997 4.850563 5.832503 32 H 1.094052 2.156362 8.351295 5.001878 5.438910 33 H 2.148026 1.093482 6.668177 2.748422 5.457336 34 H 2.169942 2.799509 5.819450 3.468710 3.693673 35 H 2.200102 3.416576 6.911488 4.769551 3.646379 36 H 6.430619 5.660288 2.473046 2.451023 4.934801 37 H 7.022516 7.084178 2.481435 4.942391 2.453014 38 H 2.187757 1.091046 8.165845 4.059982 6.418004 39 O 6.544798 7.092068 8.220077 7.384017 4.232231 40 H 7.481963 7.973146 8.706308 8.118030 4.904875 41 O 7.119009 8.068122 8.513075 8.387049 4.468249 42 H 6.832112 7.913991 9.029568 8.582697 4.897414 31 32 33 34 35 31 H 0.000000 32 H 1.761594 0.000000 33 H 2.475602 3.050775 0.000000 34 H 2.463746 3.063187 2.635210 0.000000 35 H 2.647547 2.462589 3.778094 1.767184 0.000000 36 H 6.940293 7.290784 4.969013 5.097217 6.515423 37 H 7.649910 7.594958 6.843987 5.243581 5.739439 38 H 2.591744 2.487334 1.762316 3.820449 4.301707 39 O 7.440061 6.131799 7.769755 6.445866 5.245562 40 H 8.390597 7.054575 8.649923 7.366131 6.199105 41 O 7.736977 6.854030 8.579248 6.526736 5.184636 42 H 7.364246 6.496889 8.467509 6.399215 4.904711 36 37 38 39 40 36 H 0.000000 37 H 4.283130 0.000000 38 H 6.449968 8.140540 0.000000 39 O 8.669625 6.228705 7.788537 0.000000 40 H 9.282499 6.679851 8.649104 0.959773 0.000000 41 O 9.397726 6.170666 8.901294 2.753701 3.109858 42 H 9.758251 6.756225 8.698057 3.183943 3.653053 41 42 41 O 0.000000 42 H 0.960343 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3435479 0.1763178 0.1299887 Leave Link 202 at Thu Mar 1 01:35:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1940.8311779179 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029189216 Hartrees. Nuclear repulsion after empirical dispersion term = 1940.8282589964 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3710 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.23% GePol: Cavity surface area = 415.806 Ang**2 GePol: Cavity volume = 518.991 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158233922 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1940.8124356041 Hartrees. Leave Link 301 at Thu Mar 1 01:35:12 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43242 LenP2D= 92739. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.42D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 01:35:15 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 01:35:15 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000106 -0.000039 0.000095 Rot= 1.000000 0.000008 0.000007 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46275907659 Leave Link 401 at Thu Mar 1 01:35:23 2018, MaxMem= 3087007744 cpu: 93.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 134. Iteration 1 A*A^-1 deviation from orthogonality is 6.14D-15 for 2704 2369. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-14 for 2362 1652. E= -1479.02656165351 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02656165351 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.20D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=5.39D-04 OVMax= 5.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.05D-06 CP: 1.00D+00 E= -1479.02657703929 Delta-E= -0.000015385780 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02657703929 IErMin= 2 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.111D+01 Coeff: -0.114D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.23D-04 DE=-1.54D-05 OVMax= 1.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.10D+00 E= -1479.02657775320 Delta-E= -0.000000713907 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02657775320 IErMin= 3 ErrMin= 6.36D-06 ErrMax= 6.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 2.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.244D+00 0.793D+00 Coeff: -0.370D-01 0.244D+00 0.793D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.67D-07 MaxDP=3.31D-05 DE=-7.14D-07 OVMax= 4.27D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 1.11D+00 9.34D-01 E= -1479.02657778642 Delta-E= -0.000000033226 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02657778642 IErMin= 4 ErrMin= 4.67D-06 ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 4.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.883D-01 0.414D+00 0.671D+00 Coeff: 0.256D-02-0.883D-01 0.414D+00 0.671D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.56D-05 DE=-3.32D-08 OVMax= 2.00D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.12D+00 1.08D+00 7.82D-01 E= -1479.02657780333 Delta-E= -0.000000016906 Rises=F Damp=F DIIS: error= 5.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02657780333 IErMin= 5 ErrMin= 5.58D-07 ErrMax= 5.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-10 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.393D-01 0.904D-01 0.206D+00 0.740D+00 Coeff: 0.250D-02-0.393D-01 0.904D-01 0.206D+00 0.740D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=2.73D-06 DE=-1.69D-08 OVMax= 6.96D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.12D+00 1.09D+00 8.13D-01 9.93D-01 E= -1479.02657780376 Delta-E= -0.000000000433 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02657780376 IErMin= 6 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-11 BMatP= 4.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-03-0.492D-02-0.138D-01-0.623D-04 0.289D+00 0.729D+00 Coeff: 0.667D-03-0.492D-02-0.138D-01-0.623D-04 0.289D+00 0.729D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=8.57D-07 DE=-4.33D-10 OVMax= 2.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.12D+00 1.09D+00 8.24D-01 1.06D+00 CP: 9.26D-01 E= -1479.02657780399 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02657780399 IErMin= 7 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 7.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-04 0.309D-02-0.168D-01-0.259D-01 0.202D-01 0.274D+00 Coeff-Com: 0.746D+00 Coeff: -0.561D-04 0.309D-02-0.168D-01-0.259D-01 0.202D-01 0.274D+00 Coeff: 0.746D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=5.91D-09 MaxDP=3.54D-07 DE=-2.34D-10 OVMax= 1.15D-06 Error on total polarization charges = 0.00906 SCF Done: E(RM062X) = -1479.02657780 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0035 KE= 1.473822171443D+03 PE=-7.361388408012D+03 EE= 2.467727223161D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 01:47:56 2018, MaxMem= 3087007744 cpu: 8968.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 01:47:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61721340D+02 Leave Link 801 at Thu Mar 1 01:47:56 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 01:47:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 01:47:57 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 01:47:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 01:47:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43242 LenP2D= 92739. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 01:48:19 2018, MaxMem= 3087007744 cpu: 263.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 01:48:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 01:52:26 2018, MaxMem= 3087007744 cpu: 2950.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.70221917D-01-3.28493061D-02 2.65287932D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000201223 0.000008557 -0.000066685 2 6 0.000178394 0.000090375 -0.000013330 3 6 0.000212202 -0.000008230 -0.000064656 4 6 0.000205015 0.000069694 0.000033171 5 6 0.000263740 -0.000176013 -0.000069542 6 6 0.000254349 -0.000104259 0.000028969 7 6 0.000280887 -0.000244578 -0.000024417 8 8 -0.000766795 0.000014130 -0.000560555 9 14 -0.001098081 0.000277920 -0.000440162 10 1 -0.000045731 -0.000013121 -0.000022269 11 6 0.000319018 -0.000099320 0.000235754 12 6 0.000105745 0.000082525 0.000059833 13 6 -0.000186476 0.000009799 -0.000093073 14 6 -0.000176024 0.000064138 -0.000020240 15 6 0.000023578 -0.000105521 -0.000098178 16 6 0.000046184 0.000012328 0.000044182 17 6 0.000248396 -0.000159852 -0.000032704 18 6 0.000256017 -0.000102655 0.000041157 19 1 -0.000028044 0.000014068 -0.000000297 20 1 0.000001183 -0.000012458 -0.000013198 21 1 0.000004418 0.000004945 0.000008459 22 1 0.000034042 -0.000021942 -0.000003995 23 1 0.000036184 -0.000012725 0.000006503 24 1 0.000010188 -0.000021794 -0.000010851 25 1 -0.000010699 0.000034452 -0.000007324 26 6 0.000568741 -0.000261782 0.000530445 27 6 0.000354847 0.000017306 0.000588013 28 1 0.000026667 -0.000033546 -0.000002842 29 1 0.000016410 0.000001024 -0.000009954 30 1 0.000015840 0.000014721 0.000006538 31 1 0.000058074 -0.000020306 0.000074956 32 1 0.000065707 -0.000048187 0.000033158 33 1 0.000015104 0.000028201 0.000065002 34 1 0.000009486 0.000007646 0.000031134 35 1 0.000039589 -0.000018356 0.000005086 36 1 0.000023696 -0.000022569 -0.000009304 37 1 0.000022719 -0.000011777 0.000005819 38 1 0.000040213 -0.000007139 0.000064054 39 8 -0.000619006 0.000198096 -0.000183602 40 1 -0.000035047 0.000014470 -0.000002127 41 8 -0.000890544 0.000489730 -0.000094718 42 1 -0.000081409 0.000052003 -0.000018214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098081 RMS 0.000218977 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 01:52:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 300 Point Number: 70 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.072311 -0.367248 -1.066235 2 6 2.038236 -0.509497 0.759555 3 6 3.159862 -0.598685 1.581375 4 6 0.773430 -0.504647 1.352795 5 6 3.019918 -0.669074 2.961352 6 6 0.632194 -0.588212 2.730087 7 6 1.757481 -0.662513 3.539081 8 8 -0.998931 -0.477617 -1.707390 9 14 -2.250424 0.542410 -1.519788 10 1 -0.101944 -0.101830 -1.730301 11 6 2.091317 -2.146502 -1.631529 12 6 3.844119 -0.091181 -1.557700 13 6 -2.661492 0.997832 0.233775 14 6 -3.578180 0.247263 0.975640 15 6 -2.061689 2.100925 0.849097 16 6 -3.890835 0.590251 2.283738 17 6 -2.371966 2.449179 2.156831 18 6 -3.290572 1.694784 2.874012 19 1 -4.062428 -0.606602 0.516748 20 1 -1.341197 2.697579 0.299578 21 1 -4.608408 0.001268 2.841168 22 1 -1.899866 3.309033 2.615170 23 1 -3.539238 1.967713 3.892046 24 1 3.827774 0.607856 -2.395615 25 1 4.421316 0.384211 -0.765515 26 6 3.242952 -2.214904 -2.635263 27 6 4.403424 -1.446127 -2.005539 28 1 1.652703 -0.713581 4.615291 29 1 4.154238 -0.611339 1.151726 30 1 -0.112046 -0.430308 0.731572 31 1 3.510174 -3.246527 -2.869335 32 1 2.948977 -1.731632 -3.571734 33 1 4.768163 -2.002508 -1.137721 34 1 2.282696 -2.801748 -0.779954 35 1 1.128579 -2.418329 -2.062119 36 1 3.901683 -0.730065 3.586810 37 1 -0.358233 -0.579749 3.167621 38 1 5.240714 -1.325119 -2.694512 39 8 -1.842854 1.894707 -2.352319 40 1 -2.429211 2.652664 -2.298911 41 8 -3.572360 -0.231794 -2.088369 42 1 -3.441192 -0.815531 -2.839570 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.78834 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. Point Number 71 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 01:52:26 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.072842 -0.367243 -1.066438 2 6 0 2.039530 -0.508840 0.759443 3 6 0 3.161430 -0.598772 1.580852 4 6 0 0.774943 -0.504129 1.353057 5 6 0 3.021901 -0.670397 2.960799 6 6 0 0.634100 -0.588979 2.730324 7 6 0 1.759612 -0.664328 3.538893 8 8 0 -1.003216 -0.477508 -1.710508 9 14 0 -2.253933 0.543313 -1.521202 10 1 0 -0.105807 -0.102897 -1.732267 11 6 0 2.093700 -2.147243 -1.629772 12 6 0 3.844809 -0.090541 -1.557255 13 6 0 -2.662895 0.997909 0.233064 14 6 0 -3.579496 0.247758 0.975467 15 6 0 -2.061493 2.100141 0.848357 16 6 0 -3.890487 0.590334 2.284067 17 6 0 -2.370085 2.447965 2.156602 18 6 0 -3.288622 1.694007 2.874326 19 1 0 -4.064981 -0.605429 0.516625 20 1 0 -1.341069 2.696479 0.298403 21 1 0 -4.608016 0.001696 2.841919 22 1 0 -1.896751 3.307156 2.614909 23 1 0 -3.535994 1.966600 3.892765 24 1 0 3.828492 0.606278 -2.397014 25 1 0 4.420595 0.387630 -0.765697 26 6 0 3.247256 -2.216870 -2.631243 27 6 0 4.406069 -1.445967 -2.001097 28 1 0 1.655132 -0.716542 4.615077 29 1 0 4.155657 -0.611268 1.150841 30 1 0 -0.110728 -0.428997 0.732151 31 1 0 3.515588 -3.248795 -2.862722 32 1 0 2.954667 -1.735737 -3.569246 33 1 0 4.769737 -2.000211 -1.131458 34 1 0 2.283577 -2.801266 -0.776925 35 1 0 1.131904 -2.420049 -2.061867 36 1 0 3.903837 -0.732086 3.585949 37 1 0 -0.356186 -0.580771 3.168178 38 1 0 5.244453 -1.325767 -2.688890 39 8 0 -1.846334 1.895830 -2.353360 40 1 0 -2.432371 2.653977 -2.299116 41 8 0 -3.577322 -0.229054 -2.088884 42 1 0 -3.448255 -0.811301 -2.841602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831666 0.000000 3 C 2.871719 1.393363 0.000000 4 C 2.749042 1.396990 2.399202 0.000000 5 C 4.148645 2.416014 1.388832 2.767906 0.000000 6 C 4.066270 2.421989 2.776469 1.387048 2.400279 7 C 4.625521 2.797834 2.409007 2.402731 1.388381 8 O 3.144696 3.919176 5.309617 3.542314 6.169269 9 Si 4.444873 4.974152 6.344545 4.304949 7.028218 10 H 2.293408 3.312986 4.679475 3.233563 5.668288 11 C 1.867132 2.897524 3.721010 3.651878 4.910802 12 C 1.859390 2.966664 3.251618 4.250300 4.628847 13 C 5.097013 4.965901 6.187785 3.915256 6.522322 14 C 6.041235 5.673849 6.820791 4.434980 6.954351 15 C 5.181423 4.861387 5.924492 3.883595 6.162726 16 C 6.906817 6.220753 7.185960 4.881687 7.058932 17 C 6.168710 5.489942 6.341275 4.387681 6.280480 18 C 6.965893 6.141211 6.966569 4.864013 6.739480 19 H 6.343161 6.110102 7.304358 4.912713 7.496807 20 H 4.785808 4.681354 5.725019 3.979157 6.120434 21 H 7.748885 6.984785 7.893994 5.607924 7.660383 22 H 6.543026 5.787823 6.473851 4.822459 6.335117 23 H 7.842165 6.857987 7.535355 5.580215 7.129397 24 H 2.408419 3.795667 4.209576 4.961874 5.566565 25 H 2.484396 2.966341 2.839854 4.309887 4.118560 26 C 2.692395 3.984058 4.513020 4.992040 5.806316 27 C 2.735175 3.754902 3.885514 5.032145 5.209399 28 H 5.707547 3.880311 3.389591 3.385354 2.146350 29 H 3.051884 2.154455 1.083306 3.388451 2.136551 30 H 2.829614 2.151913 3.384692 1.084243 3.852079 31 H 3.689376 4.775580 5.185884 5.728622 6.387899 32 H 2.985707 4.591329 5.278158 5.522420 6.616719 33 H 3.153420 3.640566 3.450696 4.936543 4.644341 34 H 2.460223 2.770415 3.343758 3.477016 4.365353 35 H 2.467844 3.526512 4.550321 3.931904 5.644514 36 H 5.013019 3.393320 2.142279 3.850682 1.082788 37 H 4.886486 3.398034 3.859217 2.140091 3.385633 38 H 3.689205 4.778064 4.806058 6.081854 6.106409 39 O 4.705062 5.529188 6.839500 5.135019 7.650197 40 H 5.562752 6.273444 7.544875 5.796453 8.274494 41 O 5.743592 6.303989 7.682085 5.555613 8.321288 42 H 5.816434 6.570753 7.955577 5.960278 8.691987 6 7 8 9 10 6 C 0.000000 7 C 1.387890 0.000000 8 O 4.734366 5.935009 0.000000 9 Si 5.262917 6.570502 1.625486 0.000000 10 H 4.549556 5.619619 0.972702 2.253127 0.000000 11 C 4.854798 5.387555 3.519293 5.113980 3.004611 12 C 5.379631 5.536064 4.865858 6.131698 3.954510 13 C 4.429977 5.766290 2.951078 1.857783 3.407785 14 C 4.640479 5.992422 3.791792 2.842151 4.418291 15 C 4.247280 5.429744 3.783123 2.841752 3.916338 16 C 4.697000 5.922194 5.043139 4.142534 5.561952 17 C 4.310141 5.352710 5.037982 4.143360 5.172732 18 C 4.540981 5.611423 5.564105 4.659972 5.880466 19 H 5.194430 6.562275 3.788257 2.958419 4.580952 20 H 4.539798 5.604464 3.771480 2.963175 3.672329 21 H 5.276469 6.440190 5.826561 4.987171 6.419034 22 H 4.647407 5.476808 5.816470 4.987366 5.808088 23 H 5.027120 5.923720 6.617046 5.742862 6.905794 24 H 6.158115 6.413243 4.999129 6.145479 4.052595 25 H 5.245329 5.168843 5.573047 6.718954 4.654373 26 C 6.182639 6.534068 4.683978 6.254110 4.064490 27 C 6.111344 6.189198 5.502973 6.967292 4.715202 28 H 2.147340 1.082504 6.865637 7.383897 6.615606 29 H 3.859615 3.383288 5.900778 7.039582 5.170187 30 H 2.138472 3.381028 2.601052 3.258268 2.485905 31 H 6.830795 7.123453 5.424685 7.033286 4.928397 32 H 6.810630 7.287092 4.550043 6.043018 3.925196 33 H 5.831675 5.714683 5.998408 7.480197 5.266089 34 H 4.462711 4.844308 4.132123 5.685873 3.728677 35 H 5.154194 5.902972 2.907860 4.531856 2.647594 36 H 3.382862 2.145812 7.224711 8.101097 6.690034 37 H 1.082797 2.149654 4.922488 5.182209 4.930052 38 H 7.153048 7.167070 6.380450 7.815545 5.570980 39 O 6.178242 7.367218 2.599392 1.639489 2.722150 40 H 6.724231 7.916200 3.492155 2.256523 3.651654 41 O 6.410179 7.768153 2.613603 1.634066 3.492064 42 H 6.910963 8.237366 2.714592 2.237150 3.592272 11 12 13 14 15 11 C 0.000000 12 C 2.702159 0.000000 13 C 5.998945 6.836679 0.000000 14 C 6.686438 7.851715 1.397871 0.000000 15 C 6.437937 6.743179 1.398279 2.398293 0.000000 16 C 7.656564 8.663380 2.424812 1.387988 2.772364 17 C 7.441636 7.672135 2.426602 2.774647 1.388422 18 C 8.000719 8.585416 2.802205 2.404560 2.403194 19 H 6.701759 8.193343 2.148708 1.083586 3.382916 20 H 6.243167 6.172866 2.153284 3.386030 1.084933 21 H 8.338283 9.529506 3.403242 2.145238 3.855196 22 H 7.980695 7.868723 3.404818 3.857372 2.145864 23 H 8.894694 9.402702 3.885110 3.386287 3.385323 24 H 3.343656 1.091337 7.014898 8.147419 6.888831 25 H 3.547766 1.089377 7.179540 8.188569 6.896037 26 C 1.529210 2.455972 7.312247 8.104770 7.676394 27 C 2.444733 1.532706 7.806040 8.688951 7.907188 28 H 6.421634 6.579076 6.386449 6.448097 5.994596 29 H 3.787175 2.775170 7.065721 7.784682 6.789418 30 H 3.659311 4.582816 2.966261 3.542534 3.196174 31 H 2.180675 3.433249 8.111228 8.791915 8.572459 32 H 2.161518 2.747205 7.313508 8.202680 7.706559 33 H 2.726005 2.164171 8.129862 8.899560 8.209644 34 H 1.091398 3.224034 6.318338 6.836889 6.748701 35 H 1.089120 3.611245 5.599075 6.208049 6.252943 36 H 5.699388 5.183398 7.573420 7.985924 7.148503 37 H 5.610357 6.341798 4.053150 3.985495 3.934073 38 H 3.424003 2.182976 8.744337 9.683262 8.810551 39 O 5.691563 6.080178 2.857030 4.098911 3.215435 40 H 6.632123 6.890989 3.034409 4.222401 3.217277 41 O 6.004226 7.442435 2.780838 3.101226 4.043547 42 H 5.828082 7.440284 3.652889 3.963438 4.900551 16 17 18 19 20 16 C 0.000000 17 C 2.403885 0.000000 18 C 1.388791 1.388269 0.000000 19 H 2.141063 3.858162 3.383621 0.000000 20 H 3.857232 2.138583 3.381315 4.286014 0.000000 21 H 1.082839 3.385591 2.146105 2.463834 4.940068 22 H 3.386084 1.082728 2.146358 4.940885 2.459250 23 H 2.146551 2.146001 1.082921 4.277088 4.274326 24 H 9.027481 7.908830 8.923200 8.500850 6.193430 25 H 8.855294 7.674513 8.624872 8.639185 6.297607 26 C 9.109778 8.731477 9.398083 8.122478 7.333250 27 C 9.557301 8.852425 9.635220 8.877169 7.448298 28 H 6.155925 5.679840 5.769026 7.037709 6.265748 29 H 8.213920 7.277072 7.981353 8.245069 6.471617 30 H 4.211182 3.925642 4.381218 3.964051 3.386808 31 H 9.801953 9.606655 10.180485 8.710476 8.302174 32 H 9.302044 8.868015 9.605282 8.200452 7.283996 33 H 9.663137 9.031870 9.727831 9.094715 7.838708 34 H 7.680605 7.603722 8.036698 6.840992 6.672300 35 H 7.292047 7.331914 7.799519 6.078576 6.153480 36 H 8.012190 7.177595 7.623897 8.540426 7.076161 37 H 3.826803 3.775224 3.722922 4.559222 4.466090 38 H 10.575863 9.782691 10.624584 9.872172 8.274749 39 O 5.233412 4.573721 5.426750 4.406302 2.815702 40 H 5.233573 4.460912 5.330966 4.606250 2.817774 41 O 4.460064 5.162171 5.330569 2.677340 4.388475 42 H 5.332226 6.063605 6.242906 3.420588 5.157944 21 22 23 24 25 21 H 0.000000 22 H 4.281186 0.000000 23 H 2.472722 2.473283 0.000000 24 H 9.949201 8.074189 9.779952 0.000000 25 H 9.730347 7.736988 9.354236 1.749168 0.000000 26 C 9.827657 9.192268 10.299350 2.891862 3.411805 27 C 10.334614 9.144683 10.462294 2.168421 2.210996 28 H 6.548814 5.727712 5.888020 7.459407 6.149772 29 H 8.946364 7.357254 8.563005 3.765199 2.177408 30 H 4.986202 4.549010 5.240307 5.136236 4.841830 31 H 10.445169 10.113275 11.070761 3.895687 4.294198 32 H 10.065579 9.338673 10.560190 2.760930 3.810187 33 H 10.379672 9.308355 10.486352 3.046532 2.440792 34 H 8.273251 8.142021 8.854714 4.077108 3.838754 35 H 7.928344 7.990360 8.745833 4.067255 4.514267 36 H 8.575760 7.134790 7.920110 6.131292 4.523011 37 H 4.303925 4.218462 4.138273 7.063425 6.263450 38 H 11.376429 10.029509 11.456619 2.413075 2.704282 39 O 6.181063 5.165082 6.471015 5.819666 6.638505 40 H 6.180474 4.986098 6.326915 6.587949 7.379082 41 O 5.042658 6.120030 6.372027 7.459143 8.130055 42 H 5.857339 7.010161 7.285336 7.426860 8.225912 26 27 28 29 30 26 C 0.000000 27 C 1.527817 0.000000 28 H 7.569346 7.202324 0.000000 29 H 4.208006 3.270190 4.273715 0.000000 30 H 5.077891 5.376461 4.275284 4.290754 0.000000 31 H 1.091078 2.187588 8.111169 4.845093 5.833055 32 H 1.094051 2.156299 8.349293 4.998603 5.441162 33 H 2.148079 1.093487 6.661173 2.741377 5.455336 34 H 2.169953 2.800073 5.815041 3.466563 3.692922 35 H 2.200043 3.416531 6.910664 4.768256 3.648966 36 H 6.425665 5.654816 2.473059 2.451074 4.934852 37 H 7.021033 7.081599 2.481401 4.942399 2.453062 38 H 2.187735 1.091052 8.161023 4.054567 6.417607 39 O 6.552571 7.098186 8.224588 7.388428 4.235271 40 H 7.489569 7.978886 8.710576 8.121955 4.907477 41 O 7.128846 8.076083 8.518175 8.392906 4.473867 42 H 6.844688 7.924624 9.036348 8.590640 4.904788 31 32 33 34 35 31 H 0.000000 32 H 1.761576 0.000000 33 H 2.475707 3.050776 0.000000 34 H 2.463469 3.063132 2.635977 0.000000 35 H 2.647666 2.462304 3.778327 1.767132 0.000000 36 H 6.933247 7.287322 4.961034 5.093272 6.513882 37 H 7.647270 7.595300 6.839354 5.240495 5.740272 38 H 2.591762 2.487212 1.762335 3.820929 4.301590 39 O 7.448276 6.141358 7.774611 6.450118 5.251826 40 H 8.398725 7.064206 8.654204 7.370001 6.205327 41 O 7.747711 6.865016 8.586446 6.533579 5.194035 42 H 7.378139 6.510105 8.477823 6.409115 4.916697 36 37 38 39 40 36 H 0.000000 37 H 4.283133 0.000000 38 H 6.443859 8.138023 0.000000 39 O 8.674434 6.232292 7.795546 0.000000 40 H 9.286924 6.683221 8.655861 0.959776 0.000000 41 O 9.403432 6.175445 8.909910 2.753433 3.109176 42 H 9.765908 6.762506 8.709258 3.183251 3.651638 41 42 41 O 0.000000 42 H 0.960340 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3434700 0.1761733 0.1298992 Leave Link 202 at Thu Mar 1 01:52:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1940.4675746479 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029177370 Hartrees. Nuclear repulsion after empirical dispersion term = 1940.4646569110 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3706 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 223 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 415.888 Ang**2 GePol: Cavity volume = 519.099 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158226770 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1940.4488342340 Hartrees. Leave Link 301 at Thu Mar 1 01:52:27 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43240 LenP2D= 92725. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.42D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 01:52:30 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 01:52:30 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000108 -0.000037 0.000096 Rot= 1.000000 0.000007 0.000007 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46283099809 Leave Link 401 at Thu Mar 1 01:52:38 2018, MaxMem= 3087007744 cpu: 93.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 1.08D-14 for 1910 398. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-14 for 1966 1910. E= -1479.02663335707 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02663335707 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.24D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.02D-06 MaxDP=5.29D-04 OVMax= 5.85D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.02D-06 CP: 1.00D+00 E= -1479.02664921987 Delta-E= -0.000015862804 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02664921987 IErMin= 2 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.111D+01 Coeff: -0.115D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.18D-04 DE=-1.59D-05 OVMax= 1.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.10D+00 E= -1479.02664995643 Delta-E= -0.000000736561 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02664995643 IErMin= 3 ErrMin= 6.28D-06 ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 3.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01 0.243D+00 0.794D+00 Coeff: -0.369D-01 0.243D+00 0.794D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=3.09D-05 DE=-7.37D-07 OVMax= 4.35D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.49D-07 CP: 1.00D+00 1.11D+00 9.37D-01 E= -1479.02664999027 Delta-E= -0.000000033840 Rises=F Damp=F DIIS: error= 4.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02664999027 IErMin= 4 ErrMin= 4.58D-06 ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 4.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.879D-01 0.415D+00 0.670D+00 Coeff: 0.256D-02-0.879D-01 0.415D+00 0.670D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.43D-05 DE=-3.38D-08 OVMax= 1.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.12D+00 1.08D+00 7.84D-01 E= -1479.02665000770 Delta-E= -0.000000017429 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02665000770 IErMin= 5 ErrMin= 5.51D-07 ErrMax= 5.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.392D-01 0.904D-01 0.205D+00 0.741D+00 Coeff: 0.251D-02-0.392D-01 0.904D-01 0.205D+00 0.741D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=2.67D-06 DE=-1.74D-08 OVMax= 7.01D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.00D+00 1.12D+00 1.09D+00 8.16D-01 9.97D-01 E= -1479.02665000822 Delta-E= -0.000000000517 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02665000822 IErMin= 6 ErrMin= 2.84D-07 ErrMax= 2.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-11 BMatP= 4.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-03-0.492D-02-0.138D-01-0.192D-03 0.289D+00 0.729D+00 Coeff: 0.669D-03-0.492D-02-0.138D-01-0.192D-03 0.289D+00 0.729D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=8.83D-07 DE=-5.17D-10 OVMax= 2.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.12D+00 1.10D+00 8.27D-01 1.06D+00 CP: 9.29D-01 E= -1479.02665000834 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02665000834 IErMin= 7 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-12 BMatP= 7.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-04 0.311D-02-0.168D-01-0.260D-01 0.189D-01 0.272D+00 Coeff-Com: 0.749D+00 Coeff: -0.595D-04 0.311D-02-0.168D-01-0.260D-01 0.189D-01 0.272D+00 Coeff: 0.749D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=3.68D-07 DE=-1.24D-10 OVMax= 1.17D-06 Error on total polarization charges = 0.00906 SCF Done: E(RM062X) = -1479.02665001 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0035 KE= 1.473820785899D+03 PE=-7.360658565222D+03 EE= 2.467362295080D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 02:05:15 2018, MaxMem= 3087007744 cpu: 9026.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 02:05:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61799720D+02 Leave Link 801 at Thu Mar 1 02:05:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 02:05:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 02:05:16 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 02:05:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 02:05:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43240 LenP2D= 92725. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 02:05:39 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 02:05:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 02:09:45 2018, MaxMem= 3087007744 cpu: 2941.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.70584030D-01-3.30624630D-02 2.66165090D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000161148 -0.000007028 -0.000072089 2 6 0.000163170 0.000082349 -0.000015916 3 6 0.000200495 -0.000014475 -0.000072372 4 6 0.000192365 0.000066517 0.000036196 5 6 0.000258826 -0.000172673 -0.000076170 6 6 0.000248470 -0.000097839 0.000033415 7 6 0.000278767 -0.000233976 -0.000025150 8 8 -0.000732950 0.000025265 -0.000534299 9 14 -0.001056457 0.000276675 -0.000427529 10 1 -0.000043956 -0.000011974 -0.000020943 11 6 0.000308508 -0.000101471 0.000224345 12 6 0.000086586 0.000088845 0.000055358 13 6 -0.000181394 0.000013400 -0.000092134 14 6 -0.000171899 0.000065688 -0.000022658 15 6 0.000025993 -0.000102474 -0.000094668 16 6 0.000047413 0.000011111 0.000041423 17 6 0.000248110 -0.000159709 -0.000029530 18 6 0.000255217 -0.000104996 0.000041354 19 1 -0.000027468 0.000014251 -0.000000652 20 1 0.000001458 -0.000012081 -0.000012695 21 1 0.000004485 0.000004690 0.000008032 22 1 0.000033865 -0.000022051 -0.000003559 23 1 0.000035983 -0.000013158 0.000006452 24 1 0.000008084 -0.000021814 -0.000010965 25 1 -0.000012969 0.000035141 -0.000008521 26 6 0.000562378 -0.000256411 0.000524390 27 6 0.000342480 0.000028333 0.000585372 28 1 0.000026898 -0.000031944 -0.000002759 29 1 0.000015230 0.000000095 -0.000010983 30 1 0.000014621 0.000014188 0.000007252 31 1 0.000057840 -0.000019249 0.000074703 32 1 0.000065578 -0.000047999 0.000033107 33 1 0.000013688 0.000029537 0.000064401 34 1 0.000008271 0.000007201 0.000029701 35 1 0.000039237 -0.000018308 0.000003651 36 1 0.000023493 -0.000022102 -0.000010207 37 1 0.000022425 -0.000010880 0.000006608 38 1 0.000039155 -0.000005802 0.000064272 39 8 -0.000602793 0.000196721 -0.000181295 40 1 -0.000034422 0.000014119 -0.000002357 41 8 -0.000848621 0.000464717 -0.000094803 42 1 -0.000077311 0.000049572 -0.000017777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056457 RMS 0.000211808 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 02:09:45 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 300 Point Number: 71 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.072842 -0.367243 -1.066438 2 6 2.039530 -0.508840 0.759443 3 6 3.161430 -0.598772 1.580852 4 6 0.774943 -0.504129 1.353057 5 6 3.021901 -0.670397 2.960799 6 6 0.634100 -0.588979 2.730324 7 6 1.759612 -0.664328 3.538893 8 8 -1.003216 -0.477508 -1.710508 9 14 -2.253933 0.543313 -1.521202 10 1 -0.105807 -0.102897 -1.732267 11 6 2.093700 -2.147243 -1.629772 12 6 3.844809 -0.090541 -1.557255 13 6 -2.662895 0.997909 0.233064 14 6 -3.579496 0.247758 0.975467 15 6 -2.061493 2.100141 0.848357 16 6 -3.890487 0.590334 2.284067 17 6 -2.370085 2.447965 2.156602 18 6 -3.288622 1.694007 2.874326 19 1 -4.064981 -0.605429 0.516625 20 1 -1.341069 2.696479 0.298403 21 1 -4.608016 0.001696 2.841919 22 1 -1.896751 3.307156 2.614909 23 1 -3.535994 1.966600 3.892765 24 1 3.828492 0.606278 -2.397014 25 1 4.420595 0.387630 -0.765697 26 6 3.247256 -2.216870 -2.631243 27 6 4.406069 -1.445967 -2.001097 28 1 1.655132 -0.716542 4.615077 29 1 4.155657 -0.611268 1.150841 30 1 -0.110728 -0.428997 0.732151 31 1 3.515588 -3.248795 -2.862722 32 1 2.954667 -1.735737 -3.569246 33 1 4.769737 -2.000211 -1.131458 34 1 2.283577 -2.801266 -0.776925 35 1 1.131904 -2.420049 -2.061867 36 1 3.903837 -0.732086 3.585949 37 1 -0.356186 -0.580771 3.168178 38 1 5.244453 -1.325767 -2.688890 39 8 -1.846334 1.895830 -2.353360 40 1 -2.432371 2.653977 -2.299116 41 8 -3.577322 -0.229054 -2.088884 42 1 -3.448255 -0.811301 -2.841602 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.89985 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. Point Number 72 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 02:09:45 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.073270 -0.367283 -1.066663 2 6 0 2.040746 -0.508227 0.759308 3 6 0 3.162955 -0.598910 1.580255 4 6 0 0.776403 -0.503620 1.353350 5 6 0 3.023903 -0.671733 2.960180 6 6 0 0.636016 -0.589718 2.730602 7 6 0 1.761788 -0.666115 3.538693 8 8 0 -1.007434 -0.477335 -1.713567 9 14 0 -2.257407 0.544237 -1.522615 10 1 0 -0.109607 -0.103885 -1.734170 11 6 0 2.096073 -2.148019 -1.628054 12 6 0 3.845369 -0.089835 -1.556832 13 6 0 -2.664299 0.998015 0.232339 14 6 0 -3.580818 0.248279 0.975269 15 6 0 -2.061272 2.099358 0.847622 16 6 0 -3.890120 0.590411 2.284385 17 6 0 -2.368153 2.446718 2.156391 18 6 0 -3.286623 1.693191 2.874650 19 1 0 -4.067559 -0.604209 0.516464 20 1 0 -1.340911 2.695380 0.297241 21 1 0 -4.607606 0.002115 2.842652 22 1 0 -1.893560 3.305221 2.614683 23 1 0 -3.532677 1.965419 3.893507 24 1 0 3.829034 0.604681 -2.398492 25 1 0 4.419685 0.391236 -0.765941 26 6 0 3.251638 -2.218851 -2.627154 27 6 0 4.408697 -1.445718 -1.996546 28 1 0 1.657655 -0.719442 4.614857 29 1 0 4.157012 -0.611279 1.149834 30 1 0 -0.109488 -0.427694 0.732801 31 1 0 3.521152 -3.251067 -2.855958 32 1 0 2.960491 -1.739928 -3.566732 33 1 0 4.771251 -1.997749 -1.125029 34 1 0 2.284374 -2.800821 -0.773923 35 1 0 1.135265 -2.421814 -2.061741 36 1 0 3.906038 -0.734123 3.584983 37 1 0 -0.354108 -0.581740 3.168821 38 1 0 5.248220 -1.326316 -2.683098 39 8 0 -1.849821 1.896976 -2.354417 40 1 0 -2.435563 2.655295 -2.299346 41 8 0 -3.582188 -0.226377 -2.089416 42 1 0 -3.455162 -0.807140 -2.843621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831691 0.000000 3 C 2.871801 1.393388 0.000000 4 C 2.748985 1.396950 2.399207 0.000000 5 C 4.148718 2.416024 1.388824 2.767927 0.000000 6 C 4.066251 2.421964 2.776473 1.387063 2.400300 7 C 4.625541 2.797808 2.408996 2.402730 1.388396 8 O 3.149815 3.925234 5.315655 3.548063 6.175223 9 Si 4.448992 4.978852 6.349402 4.309662 7.033226 10 H 2.297803 3.317370 4.684029 3.236910 5.672589 11 C 1.867271 2.896804 3.719036 3.651622 4.908379 12 C 1.859456 2.965842 3.250563 4.249580 4.627830 13 C 5.098628 4.968291 6.190633 3.917909 6.525705 14 C 6.042939 5.676348 6.823651 4.437756 6.957631 15 C 5.181047 4.861466 5.925365 3.883769 6.164484 16 C 6.907150 6.221579 7.187222 4.882640 7.060696 17 C 6.167083 5.488345 6.340420 4.386069 6.280532 18 C 6.964765 6.140177 6.966078 4.862974 6.739653 19 H 6.346039 6.113884 7.308352 4.916754 7.501010 20 H 4.785057 4.681048 5.725668 3.978943 6.122116 21 H 7.749407 6.985797 7.895347 5.609042 7.662103 22 H 6.540286 5.784771 6.471524 4.819434 6.333797 23 H 7.840372 6.856032 7.533817 5.578236 7.128423 24 H 2.408565 3.795818 4.209836 4.962177 5.567121 25 H 2.484239 2.965597 2.839788 4.308789 4.118506 26 C 2.692951 3.982539 4.509364 4.991314 5.802046 27 C 2.735310 3.752440 3.881039 5.030200 5.204406 28 H 5.707576 3.880287 3.389582 3.385352 2.146361 29 H 3.051945 2.154463 1.083312 3.388440 2.136573 30 H 2.829515 2.151905 3.384727 1.084274 3.852131 31 H 3.689735 4.773355 5.180949 5.727162 6.381824 32 H 2.986915 4.591039 5.275832 5.523216 6.614049 33 H 3.152924 3.636628 3.444116 4.932910 4.636861 34 H 2.460156 2.768779 3.341029 3.475111 4.361588 35 H 2.468022 3.527043 4.549577 3.933332 5.643530 36 H 5.013125 3.393344 2.142286 3.850705 1.082790 37 H 4.886459 3.398012 3.859218 2.140115 3.385645 38 H 3.689568 4.775700 4.801420 6.080040 6.101037 39 O 4.709122 5.533245 6.843904 5.138819 7.654829 40 H 5.566423 6.276988 7.548812 5.799799 8.278739 41 O 5.748921 6.309679 7.687797 5.561189 8.326897 42 H 5.823626 6.578409 7.963261 5.967650 8.699468 6 7 8 9 10 6 C 0.000000 7 C 1.387880 0.000000 8 O 4.739641 5.940578 0.000000 9 Si 5.267599 6.575388 1.625578 0.000000 10 H 4.552601 5.623283 0.972616 2.253411 0.000000 11 C 4.853653 5.385449 3.525656 5.119780 3.009114 12 C 5.378840 5.535141 4.870772 6.135723 3.958975 13 C 4.433316 5.769884 2.951002 1.857778 3.407022 14 C 4.643826 5.995890 3.791920 2.842258 4.417509 15 C 4.248777 5.431897 3.782804 2.841635 3.915217 16 C 4.698694 5.924206 5.043172 4.142600 5.560855 17 C 4.309836 5.353214 5.037680 4.143282 5.171370 18 C 4.540872 5.611928 5.563957 4.659970 5.879127 19 H 5.198677 6.566506 3.788601 2.958618 4.580509 20 H 4.541074 5.606550 3.771031 2.962981 3.671325 21 H 5.278106 6.442064 5.826684 4.987273 6.417986 22 H 4.645723 5.476028 5.816072 4.987249 5.806636 23 H 5.025841 5.923025 6.616885 5.742860 6.904359 24 H 6.158697 6.413937 5.003129 6.149437 4.056634 25 H 5.244448 5.168392 5.577277 6.721571 4.658014 26 C 6.180704 6.530567 4.691185 6.261329 4.070439 27 C 6.108337 6.184883 5.509293 6.972910 4.720638 28 H 2.147322 1.082504 6.870972 7.388718 6.619084 29 H 3.859625 3.383305 5.906649 7.044286 5.174839 30 H 2.138513 3.381058 2.606432 3.262684 2.488132 31 H 6.827623 7.118209 5.432010 7.040872 4.934123 32 H 6.810476 7.285399 4.557718 6.051635 3.931975 33 H 5.826544 5.707926 6.004268 7.484772 5.270726 34 H 4.459569 4.840323 4.137332 5.690142 3.731847 35 H 5.154840 5.902531 2.914341 4.538539 2.651378 36 H 3.382878 2.145827 7.230683 8.106159 6.694475 37 H 1.082795 2.149638 4.927012 5.186515 4.932286 38 H 7.150045 7.162524 6.387015 7.821772 5.576837 39 O 6.182269 7.371696 2.599549 1.639489 2.723324 40 H 6.727934 7.920368 3.492286 2.256461 3.652748 41 O 6.415437 7.773485 2.614116 1.634061 3.492853 42 H 6.917874 8.244417 2.716095 2.237386 3.594189 11 12 13 14 15 11 C 0.000000 12 C 2.702079 0.000000 13 C 6.001645 6.838153 0.000000 14 C 6.689292 7.853286 1.397875 0.000000 15 C 6.438377 6.742580 1.398274 2.398292 0.000000 16 C 7.657721 8.663456 2.424803 1.387987 2.772345 17 C 7.440628 7.670071 2.426606 2.774660 1.388421 18 C 8.000165 8.583852 2.802207 2.404572 2.403185 19 H 6.706166 8.196192 2.148717 1.083585 3.382917 20 H 6.243247 6.171913 2.153281 3.386031 1.084934 21 H 8.339641 9.529780 3.403233 2.145230 3.855178 22 H 7.978460 7.865320 3.404820 3.857384 2.145866 23 H 8.893302 9.400310 3.885112 3.386295 3.385319 24 H 3.342766 1.091335 7.017076 8.149551 6.889631 25 H 3.548271 1.089392 7.179664 8.189034 6.893770 26 C 1.529232 2.455771 7.315958 8.108430 7.677761 27 C 2.444840 1.532679 7.808139 8.691010 7.906792 28 H 6.419266 6.578164 6.390259 6.451719 5.997342 29 H 3.784931 2.773997 7.068374 7.787382 6.790136 30 H 3.660280 4.582299 2.968193 3.544836 3.195096 31 H 2.180668 3.433108 8.114930 8.795550 8.573623 32 H 2.161535 2.746910 7.318985 8.208012 7.710042 33 H 2.726205 2.164220 8.130465 8.900166 8.207376 34 H 1.091397 3.224763 6.319263 6.837920 6.747281 35 H 1.089128 3.610779 5.603100 6.212428 6.254858 36 H 5.696563 5.182379 7.576930 7.989289 7.150564 37 H 5.609512 6.341086 4.056542 3.989017 3.935818 38 H 3.424083 2.182968 8.747014 9.685809 8.810783 39 O 5.697339 6.084304 2.857064 4.098946 3.215388 40 H 6.637634 6.894721 3.034523 4.222373 3.217541 41 O 6.012338 7.447879 2.780684 3.101224 4.043318 42 H 5.838816 7.447692 3.653161 3.964041 4.900606 16 17 18 19 20 16 C 0.000000 17 C 2.403881 0.000000 18 C 1.388793 1.388267 0.000000 19 H 2.141062 3.858173 3.383629 0.000000 20 H 3.857215 2.138574 3.381304 4.286018 0.000000 21 H 1.082839 3.385586 2.146104 2.463825 4.940050 22 H 3.386081 1.082727 2.146357 4.940895 2.459241 23 H 2.146552 2.146004 1.082922 4.277090 4.274320 24 H 9.028559 7.908551 8.923197 8.503796 6.194055 25 H 8.854209 7.670709 8.621842 8.641110 6.294752 26 C 9.111525 8.731087 9.398020 8.127733 7.334389 27 C 9.557330 8.850064 9.633236 8.880893 7.447694 28 H 6.158297 5.681175 5.770182 7.041887 6.268510 29 H 8.215084 7.276144 7.980806 8.248926 6.472099 30 H 4.211547 3.923062 4.379481 3.967907 3.385219 31 H 9.803419 9.605847 10.179948 8.715940 8.303165 32 H 9.305747 8.869983 9.607505 8.207060 7.287270 33 H 9.661368 9.027297 9.723673 9.097309 7.836252 34 H 7.679718 7.600619 8.033942 6.843775 6.670705 35 H 7.294985 7.332747 7.800918 6.084423 6.154829 36 H 8.014115 7.178029 7.624356 8.544644 7.078221 37 H 3.828779 3.775308 3.723102 4.563466 4.467580 38 H 10.576341 9.780878 10.623066 9.876354 8.274848 39 O 5.233394 4.573650 5.426700 4.406386 2.815622 40 H 5.233553 4.461126 5.331058 4.606144 2.818180 41 O 4.460056 5.161995 5.330483 2.677489 4.388179 42 H 5.332803 6.063770 6.243291 3.421459 5.157783 21 22 23 24 25 21 H 0.000000 22 H 4.281183 0.000000 23 H 2.472717 2.473290 0.000000 24 H 9.950355 8.072974 9.779347 0.000000 25 H 9.729612 7.731558 9.350324 1.749185 0.000000 26 C 9.829506 9.190500 10.298255 2.891022 3.411890 27 C 10.334785 9.140749 10.459158 2.168342 2.211088 28 H 6.550943 5.727978 5.887985 7.460244 6.149423 29 H 8.947649 7.354874 8.561450 3.765201 2.178124 30 H 4.986911 4.545223 5.237869 5.136413 4.840483 31 H 10.446725 10.110981 11.069033 3.894979 4.294403 32 H 10.069311 9.339446 10.561534 2.759773 3.809926 33 H 10.378098 9.301970 10.480822 3.046658 2.441268 34 H 8.272572 8.137661 8.850990 4.077087 3.840422 35 H 7.931524 7.990098 8.746569 4.065645 4.514395 36 H 8.577602 7.133942 7.919419 6.131908 4.523363 37 H 4.305755 4.217280 4.137208 7.064081 6.262438 38 H 11.376992 10.026098 11.453881 2.413264 2.704061 39 O 6.181052 5.164981 6.470953 5.824204 6.640573 40 H 6.180395 4.986367 6.327007 6.592422 7.380496 41 O 5.042716 6.119820 6.371952 7.464074 8.134064 42 H 5.858048 7.010222 7.285738 7.433094 8.232015 26 27 28 29 30 26 C 0.000000 27 C 1.527804 0.000000 28 H 7.565430 7.197663 0.000000 29 H 4.203525 3.264864 4.273742 0.000000 30 H 5.078849 5.375844 4.275309 4.290762 0.000000 31 H 1.091082 2.187603 8.105234 4.839335 5.833710 32 H 1.094049 2.156233 8.347286 4.995148 5.443594 33 H 2.148136 1.093493 6.653934 2.733970 5.453276 34 H 2.169966 2.800689 5.810668 3.464348 3.692225 35 H 2.199982 3.416485 6.909987 4.766886 3.651765 36 H 6.420537 5.649115 2.473072 2.451129 4.934906 37 H 7.019605 7.078967 2.481365 4.942407 2.453113 38 H 2.187712 1.091059 8.156016 4.048874 6.417236 39 O 6.560435 7.104275 8.229144 7.392777 4.238368 40 H 7.497268 7.984604 8.714900 8.125847 4.910129 41 O 7.138648 8.083913 8.523282 8.398577 4.479406 42 H 6.857183 7.935086 9.043090 8.598328 4.912058 31 32 33 34 35 31 H 0.000000 32 H 1.761557 0.000000 33 H 2.475817 3.050777 0.000000 34 H 2.463171 3.063072 2.636809 0.000000 35 H 2.647810 2.461995 3.778579 1.767080 0.000000 36 H 6.925956 7.283731 4.952733 5.089312 6.512371 37 H 7.644664 7.595765 6.834584 5.237474 5.741331 38 H 2.591777 2.487084 1.762356 3.821452 4.301465 39 O 7.456624 6.151088 7.779388 6.454365 5.258170 40 H 8.406984 7.074013 8.658408 7.373868 6.211627 41 O 7.758465 6.876042 8.593472 6.540247 5.203372 42 H 7.392015 6.523312 8.487932 6.418776 4.928543 36 37 38 39 40 36 H 0.000000 37 H 4.283136 0.000000 38 H 6.437467 8.135442 0.000000 39 O 8.679232 6.235972 7.802553 0.000000 40 H 9.291362 6.686681 8.662622 0.959779 0.000000 41 O 9.409046 6.180278 8.918432 2.753171 3.108513 42 H 9.773411 6.768811 8.720331 3.182559 3.650243 41 42 41 O 0.000000 42 H 0.960337 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3433965 0.1760319 0.1298120 Leave Link 202 at Thu Mar 1 02:09:46 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1940.1143497662 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029165819 Hartrees. Nuclear repulsion after empirical dispersion term = 1940.1114331843 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3705 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 415.968 Ang**2 GePol: Cavity volume = 519.204 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158218109 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1940.0956113734 Hartrees. Leave Link 301 at Thu Mar 1 02:09:46 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43233 LenP2D= 92710. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.43D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 02:09:49 2018, MaxMem= 3087007744 cpu: 32.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 02:09:49 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000110 -0.000036 0.000097 Rot= 1.000000 0.000007 0.000007 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46290162518 Leave Link 401 at Thu Mar 1 02:09:57 2018, MaxMem= 3087007744 cpu: 94.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 3290 2820. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2730. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-14 for 1966 1911. E= -1479.02670299287 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02670299287 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 1.27D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.00D-06 MaxDP=5.19D-04 OVMax= 6.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.00D-06 CP: 1.00D+00 E= -1479.02671935958 Delta-E= -0.000016366710 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02671935958 IErMin= 2 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 1.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.112D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.13D-04 DE=-1.64D-05 OVMax= 1.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.10D+00 E= -1479.02672011992 Delta-E= -0.000000760347 Rises=F Damp=F DIIS: error= 6.24D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02672011992 IErMin= 3 ErrMin= 6.24D-06 ErrMax= 6.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-08 BMatP= 3.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01 0.243D+00 0.794D+00 Coeff: -0.369D-01 0.243D+00 0.794D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=2.88D-05 DE=-7.60D-07 OVMax= 4.44D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.51D-07 CP: 1.00D+00 1.12D+00 9.39D-01 E= -1479.02672015436 Delta-E= -0.000000034437 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02672015436 IErMin= 4 ErrMin= 4.48D-06 ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 4.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.876D-01 0.416D+00 0.669D+00 Coeff: 0.255D-02-0.876D-01 0.416D+00 0.669D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.30D-05 DE=-3.44D-08 OVMax= 1.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.12D+00 1.08D+00 7.85D-01 E= -1479.02672017216 Delta-E= -0.000000017800 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02672017216 IErMin= 5 ErrMin= 5.53D-07 ErrMax= 5.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.391D-01 0.904D-01 0.204D+00 0.742D+00 Coeff: 0.252D-02-0.391D-01 0.904D-01 0.204D+00 0.742D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.16D-08 MaxDP=2.61D-06 DE=-1.78D-08 OVMax= 7.07D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 1.00D+00 1.12D+00 1.09D+00 8.18D-01 1.00D+00 E= -1479.02672017278 Delta-E= -0.000000000623 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02672017278 IErMin= 6 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 4.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.491D-02-0.139D-01-0.335D-03 0.289D+00 0.730D+00 Coeff: 0.670D-03-0.491D-02-0.139D-01-0.335D-03 0.289D+00 0.730D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=9.08D-07 DE=-6.23D-10 OVMax= 2.71D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.12D+00 1.10D+00 8.29D-01 1.07D+00 CP: 9.31D-01 E= -1479.02672017285 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02672017285 IErMin= 7 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 8.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-04 0.314D-02-0.168D-01-0.260D-01 0.175D-01 0.270D+00 Coeff-Com: 0.752D+00 Coeff: -0.629D-04 0.314D-02-0.168D-01-0.260D-01 0.175D-01 0.270D+00 Coeff: 0.752D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.13D-09 MaxDP=3.82D-07 DE=-6.18D-11 OVMax= 1.20D-06 Error on total polarization charges = 0.00905 SCF Done: E(RM062X) = -1479.02672017 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0035 KE= 1.473819467123D+03 PE=-7.359949611282D+03 EE= 2.467007812613D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 02:22:30 2018, MaxMem= 3087007744 cpu: 8972.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 02:22:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61867700D+02 Leave Link 801 at Thu Mar 1 02:22:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 02:22:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 02:22:32 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 02:22:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 02:22:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43233 LenP2D= 92710. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 02:22:54 2018, MaxMem= 3087007744 cpu: 263.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 02:22:54 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 02:27:00 2018, MaxMem= 3087007744 cpu: 2945.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.71050063D-01-3.32757052D-02 2.67056674D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000123217 -0.000021711 -0.000077238 2 6 0.000148838 0.000074529 -0.000018358 3 6 0.000189413 -0.000020606 -0.000079618 4 6 0.000180431 0.000063472 0.000039031 5 6 0.000254034 -0.000169443 -0.000082377 6 6 0.000242865 -0.000091554 0.000037595 7 6 0.000276623 -0.000223636 -0.000025848 8 8 -0.000701086 0.000035280 -0.000509453 9 14 -0.001016563 0.000275045 -0.000415221 10 1 -0.000042234 -0.000010906 -0.000019710 11 6 0.000298353 -0.000103284 0.000212910 12 6 0.000068485 0.000094695 0.000051172 13 6 -0.000176439 0.000016832 -0.000091123 14 6 -0.000167926 0.000067175 -0.000024947 15 6 0.000028304 -0.000099553 -0.000091218 16 6 0.000048436 0.000010022 0.000038750 17 6 0.000247634 -0.000159491 -0.000026453 18 6 0.000254203 -0.000107132 0.000041518 19 1 -0.000026901 0.000014425 -0.000000985 20 1 0.000001728 -0.000011728 -0.000012208 21 1 0.000004527 0.000004453 0.000007619 22 1 0.000033664 -0.000022155 -0.000003152 23 1 0.000035755 -0.000013558 0.000006394 24 1 0.000006116 -0.000021875 -0.000011027 25 1 -0.000015186 0.000035796 -0.000009721 26 6 0.000556272 -0.000250771 0.000518271 27 6 0.000330623 0.000038885 0.000582846 28 1 0.000027108 -0.000030390 -0.000002662 29 1 0.000014113 -0.000000786 -0.000011878 30 1 0.000013453 0.000013674 0.000007906 31 1 0.000057584 -0.000018126 0.000074441 32 1 0.000065495 -0.000047750 0.000033039 33 1 0.000012273 0.000030799 0.000063748 34 1 0.000007082 0.000006748 0.000028255 35 1 0.000039147 -0.000018391 0.000002328 36 1 0.000023271 -0.000021644 -0.000011059 37 1 0.000022129 -0.000009994 0.000007339 38 1 0.000038137 -0.000004532 0.000064523 39 8 -0.000586708 0.000194964 -0.000178987 40 1 -0.000033756 0.000013777 -0.000002575 41 8 -0.000809104 0.000441411 -0.000094295 42 1 -0.000073411 0.000047035 -0.000017570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016563 RMS 0.000205090 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 02:27:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 300 Point Number: 72 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.073270 -0.367283 -1.066663 2 6 2.040746 -0.508227 0.759308 3 6 3.162955 -0.598910 1.580255 4 6 0.776403 -0.503620 1.353350 5 6 3.023903 -0.671733 2.960180 6 6 0.636016 -0.589718 2.730602 7 6 1.761788 -0.666115 3.538693 8 8 -1.007434 -0.477335 -1.713567 9 14 -2.257407 0.544237 -1.522615 10 1 -0.109607 -0.103885 -1.734170 11 6 2.096073 -2.148019 -1.628054 12 6 3.845369 -0.089835 -1.556832 13 6 -2.664299 0.998015 0.232339 14 6 -3.580818 0.248279 0.975269 15 6 -2.061272 2.099358 0.847622 16 6 -3.890120 0.590411 2.284385 17 6 -2.368153 2.446718 2.156391 18 6 -3.286623 1.693191 2.874650 19 1 -4.067559 -0.604209 0.516464 20 1 -1.340911 2.695380 0.297241 21 1 -4.607606 0.002115 2.842652 22 1 -1.893560 3.305221 2.614683 23 1 -3.532677 1.965419 3.893507 24 1 3.829034 0.604681 -2.398492 25 1 4.419685 0.391236 -0.765941 26 6 3.251638 -2.218851 -2.627154 27 6 4.408697 -1.445718 -1.996546 28 1 1.657655 -0.719442 4.614857 29 1 4.157012 -0.611279 1.149834 30 1 -0.109488 -0.427694 0.732801 31 1 3.521152 -3.251067 -2.855958 32 1 2.960491 -1.739928 -3.566732 33 1 4.771251 -1.997749 -1.125029 34 1 2.284374 -2.800821 -0.773923 35 1 1.135265 -2.421814 -2.061741 36 1 3.906038 -0.734123 3.584983 37 1 -0.354108 -0.581740 3.168821 38 1 5.248220 -1.326316 -2.683098 39 8 -1.849821 1.896976 -2.354417 40 1 -2.435563 2.655295 -2.299346 41 8 -3.582188 -0.226377 -2.089416 42 1 -3.455162 -0.807140 -2.843621 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.01136 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. Point Number 73 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 02:27:00 2018, MaxMem= 3087007744 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.073596 -0.367369 -1.066910 2 6 0 2.041884 -0.507658 0.759150 3 6 0 3.164436 -0.599100 1.579588 4 6 0 0.777812 -0.503122 1.353675 5 6 0 3.025924 -0.673081 2.959496 6 6 0 0.637942 -0.590428 2.730919 7 6 0 1.764008 -0.667869 3.538484 8 8 0 -1.011584 -0.477100 -1.716565 9 14 0 -2.260844 0.545180 -1.524026 10 1 0 -0.113343 -0.104797 -1.736012 11 6 0 2.098434 -2.148830 -1.626377 12 6 0 3.845800 -0.089065 -1.556429 13 6 0 -2.665704 0.998150 0.231602 14 6 0 -3.582145 0.248827 0.975048 15 6 0 -2.061027 2.098576 0.846893 16 6 0 -3.889736 0.590480 2.284691 17 6 0 -2.366171 2.445437 2.156200 18 6 0 -3.284576 1.692336 2.874984 19 1 0 -4.070158 -0.602942 0.516263 20 1 0 -1.340723 2.694284 0.296093 21 1 0 -4.607182 0.002523 2.843367 22 1 0 -1.890297 3.303229 2.614494 23 1 0 -3.529290 1.964170 3.894269 24 1 0 3.829398 0.603066 -2.400048 25 1 0 4.418584 0.395027 -0.766250 26 6 0 3.256096 -2.220840 -2.622998 27 6 0 4.411305 -1.445381 -1.991889 28 1 0 1.660268 -0.722278 4.614632 29 1 0 4.158301 -0.611375 1.148707 30 1 0 -0.108325 -0.426401 0.733521 31 1 0 3.526863 -3.253338 -2.849050 32 1 0 2.966449 -1.744194 -3.564194 33 1 0 4.772703 -1.995124 -1.118438 34 1 0 2.285088 -2.800411 -0.770956 35 1 0 1.138665 -2.423630 -2.061747 36 1 0 3.908284 -0.736175 3.583912 37 1 0 -0.352000 -0.582654 3.169548 38 1 0 5.252014 -1.326765 -2.677136 39 8 0 -1.853309 1.898142 -2.355490 40 1 0 -2.438779 2.656616 -2.299603 41 8 0 -3.586958 -0.223764 -2.089961 42 1 0 -3.461913 -0.803053 -2.845625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831715 0.000000 3 C 2.871860 1.393414 0.000000 4 C 2.748949 1.396911 2.399213 0.000000 5 C 4.148775 2.416034 1.388814 2.767951 0.000000 6 C 4.066247 2.421937 2.776474 1.387078 2.400320 7 C 4.625559 2.797781 2.408983 2.402731 1.388411 8 O 3.154747 3.931128 5.321527 3.553729 6.181053 9 Si 4.452984 4.983456 6.354168 4.314340 7.038184 10 H 2.302030 3.321616 4.688430 3.240214 5.676771 11 C 1.867411 2.896098 3.717020 3.651453 4.905946 12 C 1.859513 2.965002 3.249461 4.248847 4.626753 13 C 5.100170 4.970629 6.193448 3.920544 6.529092 14 C 6.044559 5.678784 6.826478 4.440496 6.960928 15 C 5.180602 4.861485 5.926193 3.883898 6.166218 16 C 6.907390 6.222323 7.188436 4.883519 7.062457 17 C 6.165375 5.486663 6.339503 4.384367 6.280535 18 C 6.963542 6.139048 6.965521 4.861832 6.739788 19 H 6.348830 6.117609 7.312320 4.920776 7.505244 20 H 4.784253 4.680693 5.726272 3.978703 6.123762 21 H 7.749831 6.986725 7.896653 5.610082 7.663826 22 H 6.537467 5.781627 6.469121 4.816303 6.332400 23 H 7.838476 6.853969 7.532202 5.576134 7.127392 24 H 2.408702 3.795977 4.210092 4.962486 5.567659 25 H 2.484072 2.964858 2.839741 4.307664 4.118438 26 C 2.693524 3.980983 4.505572 4.990629 5.797653 27 C 2.735430 3.749892 3.876380 5.028213 5.199225 28 H 5.707602 3.880262 3.389570 3.385351 2.146372 29 H 3.051966 2.154468 1.083318 3.388428 2.136596 30 H 2.829455 2.151896 3.384762 1.084304 3.852185 31 H 3.690098 4.771061 5.175825 5.725720 6.375568 32 H 2.988187 4.590768 5.273418 5.524114 6.611305 33 H 3.152367 3.632528 3.437259 4.929155 4.629102 34 H 2.460083 2.767145 3.338276 3.473252 4.357826 35 H 2.468198 3.527635 4.548843 3.934929 5.642609 36 H 5.013207 3.393369 2.142292 3.850731 1.082791 37 H 4.886455 3.397989 3.859218 2.140139 3.385656 38 H 3.689933 4.773251 4.796580 6.078183 6.095441 39 O 4.713126 5.537272 6.848271 5.142642 7.659450 40 H 5.570058 6.280521 7.552736 5.803175 8.282993 41 O 5.754053 6.315211 7.693359 5.566676 8.332412 42 H 5.830566 6.585852 7.970734 5.974893 8.706799 6 7 8 9 10 6 C 0.000000 7 C 1.387870 0.000000 8 O 4.744881 5.946078 0.000000 9 Si 5.272297 6.580268 1.625663 0.000000 10 H 4.555627 5.626882 0.972535 2.253701 0.000000 11 C 4.852596 5.383389 3.532000 5.125570 3.013644 12 C 5.378017 5.534167 4.875489 6.139578 3.963245 13 C 4.436692 5.773512 2.950903 1.857773 3.406250 14 C 4.647210 5.999408 3.792036 2.842364 4.416728 15 C 4.250262 5.434039 3.782428 2.841518 3.914042 16 C 4.700376 5.926236 5.043168 4.142664 5.559731 17 C 4.309463 5.353669 5.037305 4.143202 5.169936 18 C 4.540695 5.612398 5.563746 4.659966 5.877728 19 H 5.202986 6.570809 3.788962 2.958814 4.580095 20 H 4.542337 5.608612 3.770518 2.962786 3.670255 21 H 5.279731 6.443965 5.826778 4.987374 6.416916 22 H 4.643932 5.475155 5.815591 4.987131 5.805093 23 H 5.024458 5.922265 6.616654 5.742857 6.902853 24 H 6.159273 6.414614 5.006897 6.153195 4.060446 25 H 5.243526 5.167906 5.581256 6.723951 4.661397 26 C 6.178787 6.527014 4.698440 6.268591 4.076457 27 C 6.105254 6.180431 5.515532 6.978453 4.726000 28 H 2.147303 1.082505 6.876261 7.393557 6.622511 29 H 3.859633 3.383322 5.912320 7.048869 5.179302 30 H 2.138555 3.381088 2.611775 3.267082 2.490391 31 H 6.824442 7.112868 5.439441 7.048545 4.939967 32 H 6.810402 7.283706 4.565524 6.060373 3.938908 33 H 5.821252 5.700945 6.010002 7.489221 5.275242 34 H 4.456484 4.836376 4.142463 5.694348 3.734989 35 H 5.155676 5.902231 2.920907 4.545287 2.655299 36 H 3.382895 2.145844 7.236524 8.111168 6.698785 37 H 1.082793 2.149620 4.931561 5.190889 4.934554 38 H 7.146951 7.157811 6.393534 7.827955 5.582649 39 O 6.186345 7.376200 2.599712 1.639489 2.724518 40 H 6.731690 7.924575 3.492420 2.256400 3.653859 41 O 6.420677 7.778782 2.614604 1.634055 3.493627 42 H 6.924729 8.251387 2.717560 2.237616 3.596071 11 12 13 14 15 11 C 0.000000 12 C 2.702001 0.000000 13 C 6.004380 6.839501 0.000000 14 C 6.692171 7.854738 1.397878 0.000000 15 C 6.438839 6.741835 1.398269 2.398291 0.000000 16 C 7.658881 8.663400 2.424794 1.387985 2.772326 17 C 7.439615 7.667848 2.426610 2.774673 1.388419 18 C 7.999601 8.582137 2.802208 2.404584 2.403176 19 H 6.710603 8.198933 2.148725 1.083583 3.382917 20 H 6.243352 6.170810 2.153277 3.386032 1.084935 21 H 8.340996 9.529926 3.403223 2.145223 3.855159 22 H 7.976209 7.861747 3.404823 3.857396 2.145867 23 H 8.891883 9.397757 3.885114 3.386303 3.385316 24 H 3.341816 1.091333 7.019118 8.151548 6.890304 25 H 3.548820 1.089408 7.179596 8.189332 6.891275 26 C 1.529255 2.455562 7.319723 8.112135 7.679147 27 C 2.444957 1.532649 7.810173 8.693003 7.906289 28 H 6.416949 6.577196 6.394127 6.455425 6.000092 29 H 3.782581 2.772765 7.070976 7.790033 6.790801 30 H 3.661375 4.581786 2.970094 3.547069 3.193965 31 H 2.180660 3.432960 8.118710 8.799255 8.574818 32 H 2.161554 2.746603 7.324593 8.213461 7.713631 33 H 2.726416 2.164265 8.130940 8.900645 8.204924 34 H 1.091395 3.225552 6.320169 6.838919 6.745831 35 H 1.089136 3.610279 5.607249 6.216928 6.256881 36 H 5.693704 5.181290 7.580447 7.992679 7.152605 37 H 5.608782 6.340348 4.060012 3.992622 3.937575 38 H 3.424172 2.182962 8.749642 9.688307 8.810920 39 O 5.703145 6.088294 2.857099 4.098976 3.215366 40 H 6.643180 6.898333 3.034634 4.222330 3.217848 41 O 6.020338 7.453099 2.780545 3.101232 4.043123 42 H 5.849370 7.454829 3.653438 3.964651 4.900677 16 17 18 19 20 16 C 0.000000 17 C 2.403877 0.000000 18 C 1.388795 1.388265 0.000000 19 H 2.141062 3.858184 3.383639 0.000000 20 H 3.857198 2.138565 3.381293 4.286023 0.000000 21 H 1.082839 3.385581 2.146102 2.463817 4.940033 22 H 3.386079 1.082726 2.146356 4.940905 2.459232 23 H 2.146553 2.146008 1.082922 4.277094 4.274314 24 H 9.029506 7.908148 8.923066 8.506604 6.194556 25 H 8.852944 7.666667 8.618600 8.642888 6.291643 26 C 9.113279 8.730679 9.397933 8.133053 7.335550 27 C 9.557257 8.847558 9.631111 8.884579 7.446981 28 H 6.160723 5.682474 5.771327 7.046180 6.271253 29 H 8.216193 7.275155 7.980197 8.252733 6.472527 30 H 4.211799 3.920374 4.377612 3.971711 3.383611 31 H 9.804906 9.605020 10.179389 8.721506 8.304188 32 H 9.309535 8.872021 9.609791 8.213795 7.290655 33 H 9.659425 9.022491 9.719286 9.099813 7.833609 34 H 7.678775 7.597459 8.031116 6.846529 6.669092 35 H 7.298027 7.333672 7.802406 6.090391 6.156282 36 H 8.016053 7.178426 7.624794 8.548904 7.080246 37 H 3.830770 3.775327 3.723218 4.567826 4.469076 38 H 10.576727 9.778925 10.621411 9.880516 8.274848 39 O 5.233383 4.573609 5.426670 4.406451 2.815578 40 H 5.233540 4.461395 5.331188 4.605998 2.818650 41 O 4.460072 5.161863 5.330436 2.677622 4.387918 42 H 5.333396 6.063958 6.243700 3.422324 5.157636 21 22 23 24 25 21 H 0.000000 22 H 4.281180 0.000000 23 H 2.472712 2.473298 0.000000 24 H 9.951379 8.071643 9.778616 0.000000 25 H 9.728712 7.725868 9.346194 1.749205 0.000000 26 C 9.831360 9.188690 10.297114 2.890126 3.411987 27 C 10.334855 9.136643 10.455857 2.168258 2.211186 28 H 6.553140 5.728156 5.887906 7.461059 6.149030 29 H 8.948880 7.352428 8.559825 3.765197 2.178910 30 H 4.987499 4.541323 5.235281 5.136606 4.839107 31 H 10.448298 10.108635 11.067251 3.894224 4.294623 32 H 10.073121 9.340270 10.562920 2.758541 3.809653 33 H 10.376355 9.295315 10.475034 3.046791 2.441774 34 H 8.271830 8.133236 8.847178 4.077069 3.842219 35 H 7.934804 7.989915 8.747383 4.063912 4.514532 36 H 8.579466 7.133028 7.918692 6.132502 4.523708 37 H 4.307598 4.215985 4.136025 7.064731 6.261376 38 H 11.377465 10.022514 11.450979 2.413475 2.703823 39 O 6.181044 5.164918 6.470917 5.828582 6.642415 40 H 6.180317 4.986711 6.327144 6.596757 7.381692 41 O 5.042795 6.119659 6.371922 7.468744 8.137801 42 H 5.858773 7.010309 7.286168 7.439014 8.237805 26 27 28 29 30 26 C 0.000000 27 C 1.527791 0.000000 28 H 7.561458 7.192858 0.000000 29 H 4.198823 3.259282 4.273770 0.000000 30 H 5.079917 5.375243 4.275335 4.290768 0.000000 31 H 1.091085 2.187617 8.099197 4.833295 5.834465 32 H 1.094046 2.156163 8.345276 4.991516 5.446207 33 H 2.148196 1.093500 6.646464 2.726206 5.451154 34 H 2.169981 2.801353 5.806342 3.462068 3.691586 35 H 2.199918 3.416434 6.909464 4.765447 3.654781 36 H 6.415241 5.643188 2.473085 2.451186 4.934960 37 H 7.018234 7.076285 2.481327 4.942413 2.453165 38 H 2.187690 1.091066 8.150824 4.042903 6.416889 39 O 6.568378 7.110326 8.233737 7.397062 4.241516 40 H 7.505049 7.990289 8.719275 8.129703 4.912825 41 O 7.148414 8.091611 8.528391 8.404061 4.484863 42 H 6.869594 7.945377 9.049790 8.605760 4.919219 31 32 33 34 35 31 H 0.000000 32 H 1.761537 0.000000 33 H 2.475931 3.050777 0.000000 34 H 2.462848 3.063009 2.637699 0.000000 35 H 2.647972 2.461662 3.778846 1.767029 0.000000 36 H 6.918424 7.280013 4.944115 5.085343 6.510895 37 H 7.642098 7.596352 6.829676 5.234526 5.742623 38 H 2.591791 2.486951 1.762379 3.822015 4.301332 39 O 7.465093 6.160978 7.784076 6.458598 5.264589 40 H 8.415363 7.083983 8.662523 7.377725 6.218004 41 O 7.769234 6.887105 8.600320 6.546740 5.212649 42 H 7.405870 6.536507 8.497829 6.428197 4.940248 36 37 38 39 40 36 H 0.000000 37 H 4.283139 0.000000 38 H 6.430796 8.132797 0.000000 39 O 8.684013 6.239738 7.809551 0.000000 40 H 9.295805 6.690226 8.669380 0.959782 0.000000 41 O 9.414565 6.185159 8.926859 2.752913 3.107869 42 H 9.780758 6.775135 8.731276 3.181870 3.648870 41 42 41 O 0.000000 42 H 0.960334 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3433273 0.1758935 0.1297270 Leave Link 202 at Thu Mar 1 02:27:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1939.7716822987 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029154566 Hartrees. Nuclear repulsion after empirical dispersion term = 1939.7687668421 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3705 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 5.86% GePol: Cavity surface area = 416.046 Ang**2 GePol: Cavity volume = 519.307 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158208169 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1939.7529460253 Hartrees. Leave Link 301 at Thu Mar 1 02:27:01 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43229 LenP2D= 92703. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.43D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 02:27:04 2018, MaxMem= 3087007744 cpu: 33.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 02:27:05 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000111 -0.000035 0.000099 Rot= 1.000000 0.000007 0.000007 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46297108910 Leave Link 401 at Thu Mar 1 02:27:12 2018, MaxMem= 3087007744 cpu: 92.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 6.83D-15 for 2437 803. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 6.94D-15 for 1970 1913. E= -1479.02677069915 DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02677069915 IErMin= 1 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.99D-06 MaxDP=5.08D-04 OVMax= 6.26D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.99D-06 CP: 1.00D+00 E= -1479.02678759560 Delta-E= -0.000016896450 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02678759560 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 1.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.112D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.08D-04 DE=-1.69D-05 OVMax= 1.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.10D+00 E= -1479.02678838032 Delta-E= -0.000000784718 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02678838032 IErMin= 3 ErrMin= 6.20D-06 ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01 0.242D+00 0.795D+00 Coeff: -0.369D-01 0.242D+00 0.795D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=2.67D-05 DE=-7.85D-07 OVMax= 4.53D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 1.00D+00 1.12D+00 9.42D-01 E= -1479.02678841578 Delta-E= -0.000000035459 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02678841578 IErMin= 4 ErrMin= 4.43D-06 ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 4.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.872D-01 0.417D+00 0.667D+00 Coeff: 0.255D-02-0.872D-01 0.417D+00 0.667D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=2.17D-05 DE=-3.55D-08 OVMax= 1.97D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.12D+00 1.08D+00 7.87D-01 E= -1479.02678843405 Delta-E= -0.000000018268 Rises=F Damp=F DIIS: error= 5.73D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02678843405 IErMin= 5 ErrMin= 5.73D-07 ErrMax= 5.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.390D-01 0.903D-01 0.203D+00 0.743D+00 Coeff: 0.253D-02-0.390D-01 0.903D-01 0.203D+00 0.743D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=2.55D-06 DE=-1.83D-08 OVMax= 7.12D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 1.12D+00 1.10D+00 8.21D-01 1.00D+00 E= -1479.02678843462 Delta-E= -0.000000000571 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02678843462 IErMin= 6 ErrMin= 2.78D-07 ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-11 BMatP= 4.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-03-0.491D-02-0.140D-01-0.479D-03 0.289D+00 0.730D+00 Coeff: 0.671D-03-0.491D-02-0.140D-01-0.479D-03 0.289D+00 0.730D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=9.32D-07 DE=-5.71D-10 OVMax= 2.71D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.12D+00 1.10D+00 8.32D-01 1.07D+00 CP: 9.33D-01 E= -1479.02678843464 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02678843464 IErMin= 7 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-12 BMatP= 8.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-04 0.316D-02-0.168D-01-0.260D-01 0.162D-01 0.269D+00 Coeff-Com: 0.755D+00 Coeff: -0.661D-04 0.316D-02-0.168D-01-0.260D-01 0.162D-01 0.269D+00 Coeff: 0.755D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=3.96D-07 DE=-2.68D-11 OVMax= 1.22D-06 Error on total polarization charges = 0.00905 SCF Done: E(RM062X) = -1479.02678843 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0035 KE= 1.473818216276D+03 PE=-7.359261906207D+03 EE= 2.466663955471D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 02:39:47 2018, MaxMem= 3087007744 cpu: 8976.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 02:39:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61926162D+02 Leave Link 801 at Thu Mar 1 02:39:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 02:39:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 02:39:48 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 02:39:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 02:39:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43229 LenP2D= 92703. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Thu Mar 1 02:40:10 2018, MaxMem= 3087007744 cpu: 263.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 02:40:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 02:44:16 2018, MaxMem= 3087007744 cpu: 2939.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.71620642D-01-3.34896705D-02 2.67961887D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000087082 -0.000035696 -0.000082233 2 6 0.000135374 0.000066924 -0.000020562 3 6 0.000178932 -0.000026583 -0.000086385 4 6 0.000169252 0.000060518 0.000041670 5 6 0.000249389 -0.000166332 -0.000088136 6 6 0.000237482 -0.000085404 0.000041477 7 6 0.000274453 -0.000213598 -0.000026445 8 8 -0.000671442 0.000044337 -0.000486212 9 14 -0.000978398 0.000273117 -0.000403262 10 1 -0.000040633 -0.000009946 -0.000018525 11 6 0.000288804 -0.000104964 0.000201573 12 6 0.000051421 0.000100293 0.000047185 13 6 -0.000171581 0.000020040 -0.000090053 14 6 -0.000164088 0.000068602 -0.000027050 15 6 0.000030557 -0.000096771 -0.000087874 16 6 0.000049236 0.000009055 0.000036197 17 6 0.000246970 -0.000159182 -0.000023491 18 6 0.000252984 -0.000109069 0.000041579 19 1 -0.000026356 0.000014585 -0.000001303 20 1 0.000001993 -0.000011392 -0.000011728 21 1 0.000004552 0.000004238 0.000007219 22 1 0.000033448 -0.000022238 -0.000002756 23 1 0.000035493 -0.000013917 0.000006341 24 1 0.000004263 -0.000021989 -0.000011080 25 1 -0.000017319 0.000036301 -0.000010889 26 6 0.000550499 -0.000244895 0.000512124 27 6 0.000319299 0.000049025 0.000580415 28 1 0.000027287 -0.000028884 -0.000002563 29 1 0.000013045 -0.000001582 -0.000012632 30 1 0.000012391 0.000013197 0.000008513 31 1 0.000057313 -0.000016986 0.000074135 32 1 0.000065435 -0.000047438 0.000032970 33 1 0.000010895 0.000031993 0.000063066 34 1 0.000005955 0.000006335 0.000026784 35 1 0.000039401 -0.000018625 0.000001180 36 1 0.000023055 -0.000021206 -0.000011842 37 1 0.000021858 -0.000009131 0.000008020 38 1 0.000037168 -0.000003314 0.000064804 39 8 -0.000570822 0.000192929 -0.000176679 40 1 -0.000033061 0.000013438 -0.000002769 41 8 -0.000771911 0.000419595 -0.000093565 42 1 -0.000069673 0.000044617 -0.000017216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978398 RMS 0.000198826 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 02:44:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 300 Point Number: 73 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.073596 -0.367369 -1.066910 2 6 2.041884 -0.507658 0.759150 3 6 3.164436 -0.599100 1.579588 4 6 0.777812 -0.503122 1.353675 5 6 3.025924 -0.673081 2.959496 6 6 0.637942 -0.590428 2.730919 7 6 1.764008 -0.667869 3.538484 8 8 -1.011584 -0.477100 -1.716565 9 14 -2.260844 0.545180 -1.524026 10 1 -0.113343 -0.104797 -1.736012 11 6 2.098434 -2.148830 -1.626377 12 6 3.845800 -0.089065 -1.556429 13 6 -2.665704 0.998150 0.231602 14 6 -3.582145 0.248827 0.975048 15 6 -2.061027 2.098576 0.846893 16 6 -3.889736 0.590480 2.284691 17 6 -2.366171 2.445437 2.156200 18 6 -3.284576 1.692336 2.874984 19 1 -4.070158 -0.602942 0.516263 20 1 -1.340723 2.694284 0.296093 21 1 -4.607182 0.002523 2.843367 22 1 -1.890297 3.303229 2.614494 23 1 -3.529290 1.964170 3.894269 24 1 3.829398 0.603066 -2.400048 25 1 4.418584 0.395027 -0.766250 26 6 3.256096 -2.220840 -2.622998 27 6 4.411305 -1.445381 -1.991889 28 1 1.660268 -0.722278 4.614632 29 1 4.158301 -0.611375 1.148707 30 1 -0.108325 -0.426401 0.733521 31 1 3.526863 -3.253338 -2.849050 32 1 2.966449 -1.744194 -3.564194 33 1 4.772703 -1.995124 -1.118438 34 1 2.285088 -2.800411 -0.770956 35 1 1.138665 -2.423630 -2.061747 36 1 3.908284 -0.736175 3.583912 37 1 -0.352000 -0.582654 3.169548 38 1 5.252014 -1.326765 -2.677136 39 8 -1.853309 1.898142 -2.355490 40 1 -2.438779 2.656616 -2.299603 41 8 -3.586958 -0.223764 -2.089961 42 1 -3.461913 -0.803053 -2.845625 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.12288 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. Point Number 74 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 02:44:16 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.073817 -0.367502 -1.067180 2 6 0 2.042945 -0.507136 0.758969 3 6 0 3.165872 -0.599343 1.578850 4 6 0 0.779168 -0.502634 1.354030 5 6 0 3.027960 -0.674440 2.958747 6 6 0 0.639875 -0.591106 2.731275 7 6 0 1.766269 -0.669589 3.538265 8 8 0 -1.015667 -0.476808 -1.719504 9 14 0 -2.264242 0.546142 -1.525433 10 1 0 -0.117016 -0.105639 -1.737792 11 6 0 2.100785 -2.149676 -1.624746 12 6 0 3.846100 -0.088231 -1.556048 13 6 0 -2.667106 0.998313 0.230853 14 6 0 -3.583477 0.249400 0.974804 15 6 0 -2.060757 2.097797 0.846173 16 6 0 -3.889337 0.590544 2.284984 17 6 0 -2.364143 2.444125 2.156027 18 6 0 -3.282486 1.691444 2.875328 19 1 0 -4.072776 -0.601631 0.516023 20 1 0 -1.340505 2.693191 0.294963 21 1 0 -4.606745 0.002922 2.844061 22 1 0 -1.886966 3.301181 2.614341 23 1 0 -3.525840 1.962857 3.895051 24 1 0 3.829587 0.601432 -2.401682 25 1 0 4.417291 0.398999 -0.766622 26 6 0 3.260626 -2.222833 -2.618784 27 6 0 4.413892 -1.444954 -1.987129 28 1 0 1.662969 -0.725043 4.614403 29 1 0 4.159527 -0.611555 1.147465 30 1 0 -0.107238 -0.425118 0.734310 31 1 0 3.532719 -3.255601 -2.842009 32 1 0 2.972539 -1.748526 -3.561634 33 1 0 4.774087 -1.992338 -1.111692 34 1 0 2.285728 -2.800039 -0.768030 35 1 0 1.142107 -2.425503 -2.061884 36 1 0 3.910570 -0.738240 3.582740 37 1 0 -0.349864 -0.583508 3.170359 38 1 0 5.255833 -1.327111 -2.671006 39 8 0 -1.856791 1.899327 -2.356577 40 1 0 -2.442010 2.657939 -2.299885 41 8 0 -3.591630 -0.221214 -2.090517 42 1 0 -3.468501 -0.799052 -2.847602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831740 0.000000 3 C 2.871900 1.393439 0.000000 4 C 2.748934 1.396872 2.399220 0.000000 5 C 4.148817 2.416044 1.388803 2.767977 0.000000 6 C 4.066257 2.421909 2.776475 1.387095 2.400341 7 C 4.625577 2.797754 2.408969 2.402733 1.388426 8 O 3.159492 3.936859 5.327235 3.559314 6.186761 9 Si 4.456848 4.987960 6.358840 4.318979 7.043088 10 H 2.306088 3.325725 4.692677 3.243473 5.680835 11 C 1.867552 2.895407 3.714966 3.651373 4.903507 12 C 1.859562 2.964145 3.248312 4.248101 4.625621 13 C 5.101637 4.972913 6.196228 3.923159 6.532479 14 C 6.046093 5.681158 6.829271 4.443201 6.964237 15 C 5.180089 4.861445 5.926974 3.883984 6.167925 16 C 6.907537 6.222989 7.189606 4.884327 7.064215 17 C 6.163586 5.484900 6.338524 4.382578 6.280491 18 C 6.962227 6.137829 6.964903 4.860592 6.739888 19 H 6.351532 6.121274 7.316258 4.924776 7.509504 20 H 4.783395 4.680292 5.726830 3.978434 6.125371 21 H 7.750157 6.987571 7.897915 5.611046 7.665552 22 H 6.534572 5.778398 6.466645 4.813072 6.330930 23 H 7.836483 6.851805 7.530515 5.573914 7.126309 24 H 2.408829 3.796146 4.210346 4.962801 5.568182 25 H 2.483893 2.964124 2.839714 4.306512 4.118360 26 C 2.694113 3.979394 4.501647 4.989987 5.793143 27 C 2.735537 3.747259 3.871540 5.026185 5.193861 28 H 5.707628 3.880236 3.389558 3.385351 2.146383 29 H 3.051950 2.154472 1.083324 3.388416 2.136619 30 H 2.829432 2.151888 3.384797 1.084332 3.852239 31 H 3.690465 4.768703 5.170520 5.724300 6.369140 32 H 2.989520 4.590513 5.270918 5.525114 6.608487 33 H 3.151750 3.628269 3.430132 4.925280 4.621070 34 H 2.460006 2.765515 3.335501 3.471445 4.354072 35 H 2.468378 3.528293 4.548124 3.936701 5.641754 36 H 5.013269 3.393393 2.142298 3.850758 1.082792 37 H 4.886473 3.397965 3.859216 2.140164 3.385667 38 H 3.690303 4.770717 4.791541 6.076283 6.089624 39 O 4.717070 5.541267 6.852597 5.146485 7.664055 40 H 5.573648 6.284036 7.556640 5.806574 8.287251 41 O 5.758986 6.320582 7.698771 5.572071 8.337833 42 H 5.837245 6.593073 7.977987 5.981995 8.713967 6 7 8 9 10 6 C 0.000000 7 C 1.387860 0.000000 8 O 4.750086 5.951510 0.000000 9 Si 5.277006 6.585139 1.625740 0.000000 10 H 4.558632 5.630416 0.972458 2.253995 0.000000 11 C 4.851630 5.381379 3.538324 5.131350 3.018195 12 C 5.377165 5.533145 4.880009 6.143260 3.967319 13 C 4.440100 5.777170 2.950784 1.857767 3.405472 14 C 4.650628 6.002971 3.792140 2.842468 4.415946 15 C 4.251732 5.436167 3.781997 2.841400 3.912817 16 C 4.702046 5.928283 5.043128 4.142726 5.558579 17 C 4.309021 5.354073 5.036862 4.143122 5.168433 18 C 4.540452 5.612833 5.563476 4.659961 5.876273 19 H 5.207354 6.575182 3.789337 2.959007 4.579708 20 H 4.543582 5.610646 3.769946 2.962591 3.669124 21 H 5.281346 6.445891 5.826844 4.987473 6.415827 22 H 4.642037 5.474193 5.815030 4.987013 5.803465 23 H 5.022976 5.921443 6.616356 5.742853 6.901281 24 H 6.159842 6.415274 5.010434 6.156754 4.064034 25 H 5.242562 5.167383 5.584985 6.726093 4.664522 26 C 6.176892 6.523413 4.705740 6.275891 4.082539 27 C 6.102098 6.175846 5.521689 6.983917 4.731285 28 H 2.147284 1.082506 6.881504 7.398410 6.625888 29 H 3.859640 3.383338 5.917796 7.053329 5.183578 30 H 2.138597 3.381118 2.617083 3.271460 2.492680 31 H 6.821258 7.107439 5.446974 7.056301 4.945920 32 H 6.810407 7.282016 4.573456 6.069225 3.945989 33 H 5.815802 5.693745 6.015606 7.493539 5.279632 34 H 4.453465 4.832477 4.147519 5.698491 3.738101 35 H 5.156706 5.902074 2.927563 4.552106 2.659360 36 H 3.382911 2.145861 7.242234 8.116118 6.702962 37 H 1.082791 2.149601 4.936136 5.195326 4.936853 38 H 7.143767 7.152932 6.400007 7.834089 5.588416 39 O 6.190464 7.380723 2.599879 1.639490 2.725730 40 H 6.735494 7.928812 3.492554 2.256338 3.654984 41 O 6.425896 7.784043 2.615065 1.634049 3.494384 42 H 6.931512 8.258261 2.718978 2.237838 3.597909 11 12 13 14 15 11 C 0.000000 12 C 2.701925 0.000000 13 C 6.007151 6.840720 0.000000 14 C 6.695077 7.856069 1.397880 0.000000 15 C 6.439324 6.740945 1.398264 2.398290 0.000000 16 C 7.660049 8.663212 2.424784 1.387984 2.772309 17 C 7.438603 7.665471 2.426613 2.774685 1.388417 18 C 7.999029 8.580272 2.802208 2.404595 2.403168 19 H 6.715072 8.201564 2.148732 1.083581 3.382918 20 H 6.243486 6.169556 2.153274 3.386033 1.084937 21 H 8.342354 9.529946 3.403213 2.145216 3.855141 22 H 7.973948 7.858009 3.404825 3.857408 2.145869 23 H 8.890444 9.395049 3.885115 3.386311 3.385312 24 H 3.340805 1.091331 7.021024 8.153410 6.890850 25 H 3.549411 1.089424 7.179333 8.189458 6.888550 26 C 1.529279 2.455343 7.323539 8.115883 7.680552 27 C 2.445081 1.532617 7.812141 8.694929 7.905679 28 H 6.414689 6.576174 6.398048 6.459211 6.002842 29 H 3.780131 2.771477 7.073526 7.792635 6.791413 30 H 3.662596 4.581278 2.971961 3.549232 3.192781 31 H 2.180651 3.432803 8.122568 8.803030 8.576044 32 H 2.161576 2.746282 7.330327 8.219022 7.717320 33 H 2.726632 2.164309 8.131284 8.900996 8.202287 34 H 1.091393 3.226396 6.321061 6.839891 6.744358 35 H 1.089143 3.609749 5.611530 6.221553 6.259023 36 H 5.690816 5.180136 7.583970 7.996093 7.154624 37 H 5.608172 6.339584 4.063553 3.996304 3.939339 38 H 3.424267 2.182957 8.752220 9.690755 8.810961 39 O 5.708976 6.092143 2.857137 4.099000 3.215369 40 H 6.648756 6.901817 3.034742 4.222273 3.218197 41 O 6.028225 7.458094 2.780423 3.101248 4.042961 42 H 5.859736 7.461687 3.653716 3.965257 4.900760 16 17 18 19 20 16 C 0.000000 17 C 2.403874 0.000000 18 C 1.388797 1.388264 0.000000 19 H 2.141063 3.858195 3.383648 0.000000 20 H 3.857182 2.138557 3.381282 4.286026 0.000000 21 H 1.082839 3.385576 2.146101 2.463812 4.940017 22 H 3.386077 1.082725 2.146355 4.940915 2.459225 23 H 2.146553 2.146011 1.082923 4.277098 4.274308 24 H 9.030323 7.907624 8.922810 8.509271 6.194934 25 H 8.851500 7.662392 8.615148 8.644517 6.288283 26 C 9.115043 8.730254 9.397827 8.138434 7.336731 27 C 9.557082 8.844910 9.628848 8.888223 7.446159 28 H 6.163202 5.683737 5.772462 7.050583 6.273974 29 H 8.217250 7.274107 7.979528 8.256490 6.472902 30 H 4.211940 3.917583 4.375614 3.975462 3.381986 31 H 9.806416 9.604177 10.178812 8.727170 8.305242 32 H 9.313406 8.874128 9.612139 8.220652 7.294145 33 H 9.657308 9.017456 9.714676 9.102225 7.830779 34 H 7.677784 7.594251 8.028230 6.849260 6.667465 35 H 7.301180 7.334701 7.803995 6.096484 6.157850 36 H 8.018004 7.178787 7.625212 8.553200 7.082231 37 H 3.832774 3.775281 3.723268 4.572297 4.470574 38 H 10.577021 9.776835 10.619623 9.884656 8.274750 39 O 5.233378 4.573599 5.426661 4.406496 2.815570 40 H 5.233536 4.461718 5.331354 4.605815 2.819182 41 O 4.460111 5.161772 5.330427 2.677736 4.387691 42 H 5.333996 6.064165 6.244125 3.423171 5.157503 21 22 23 24 25 21 H 0.000000 22 H 4.281178 0.000000 23 H 2.472707 2.473305 0.000000 24 H 9.952273 8.070199 9.777762 0.000000 25 H 9.727648 7.719924 9.341851 1.749227 0.000000 26 C 9.833219 9.186840 10.295929 2.889173 3.412093 27 C 10.334827 9.132368 10.452395 2.168170 2.211292 28 H 6.555407 5.728243 5.887784 7.461851 6.148593 29 H 8.950059 7.349919 8.558136 3.765188 2.179769 30 H 4.987969 4.537318 5.232547 5.136812 4.837698 31 H 10.449892 10.106242 11.065421 3.893420 4.294857 32 H 10.077006 9.341146 10.564348 2.757231 3.809365 33 H 10.374442 9.288395 10.468993 3.046932 2.442308 34 H 8.271032 8.128757 8.843292 4.077048 3.844139 35 H 7.938189 7.989823 8.748286 4.062061 4.514681 36 H 8.581354 7.132051 7.917933 6.133073 4.524050 37 H 4.309456 4.214576 4.134728 7.065375 6.260264 38 H 11.377847 10.018761 11.447916 2.413709 2.703569 39 O 6.181038 5.164894 6.470905 5.832792 6.644024 40 H 6.180240 4.987128 6.327326 6.600948 7.382663 41 O 5.042892 6.119545 6.371933 7.473154 8.141264 42 H 5.859504 7.010419 7.286618 7.444615 8.243271 26 27 28 29 30 26 C 0.000000 27 C 1.527778 0.000000 28 H 7.557438 7.187912 0.000000 29 H 4.193908 3.253450 4.273797 0.000000 30 H 5.081095 5.374655 4.275360 4.290773 0.000000 31 H 1.091089 2.187631 8.093069 4.826984 5.835321 32 H 1.094042 2.156089 8.343265 4.987711 5.448997 33 H 2.148258 1.093508 6.638769 2.718094 5.448966 34 H 2.169996 2.802060 5.802070 3.459726 3.691010 35 H 2.199849 3.416378 6.909100 4.763943 3.658019 36 H 6.409784 5.637040 2.473099 2.451243 4.935016 37 H 7.016922 7.073552 2.481288 4.942417 2.453220 38 H 2.187669 1.091073 8.145450 4.036661 6.416565 39 O 6.576391 7.116332 8.238361 7.401279 4.244711 40 H 7.512902 7.995933 8.723692 8.133517 4.915561 41 O 7.158140 8.099174 8.533499 8.409360 4.490236 42 H 6.881909 7.955484 9.056433 8.612928 4.926257 31 32 33 34 35 31 H 0.000000 32 H 1.761516 0.000000 33 H 2.476050 3.050776 0.000000 34 H 2.462501 3.062942 2.638639 0.000000 35 H 2.648147 2.461307 3.779123 1.766975 0.000000 36 H 6.910664 7.276171 4.935192 5.081371 6.509456 37 H 7.639574 7.597062 6.824634 5.231659 5.744152 38 H 2.591802 2.486813 1.762404 3.822612 4.301190 39 O 7.473671 6.171015 7.788667 6.462815 5.271090 40 H 8.423850 7.094102 8.666541 7.381571 6.224462 41 O 7.780013 6.898202 8.606985 6.553064 5.221875 42 H 7.419687 6.549683 8.507501 6.437369 4.951809 36 37 38 39 40 36 H 0.000000 37 H 4.283141 0.000000 38 H 6.423850 8.130088 0.000000 39 O 8.688769 6.243582 7.816534 0.000000 40 H 9.300246 6.693849 8.676125 0.959784 0.000000 41 O 9.419988 6.190083 8.935188 2.752662 3.107246 42 H 9.787936 6.781461 8.742085 3.181189 3.647528 41 42 41 O 0.000000 42 H 0.960330 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3432625 0.1757583 0.1296442 Leave Link 202 at Thu Mar 1 02:44:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1939.4396599164 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029143611 Hartrees. Nuclear repulsion after empirical dispersion term = 1939.4367455554 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3709 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.91D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 223 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 416.122 Ang**2 GePol: Cavity volume = 519.408 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158197293 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1939.4209258261 Hartrees. Leave Link 301 at Thu Mar 1 02:44:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43225 LenP2D= 92695. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.43D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 02:44:20 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 02:44:21 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000113 -0.000034 0.000100 Rot= 1.000000 0.000006 0.000007 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46303963618 Leave Link 401 at Thu Mar 1 02:44:30 2018, MaxMem= 3087007744 cpu: 95.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2698. Iteration 1 A*A^-1 deviation from orthogonality is 5.60D-15 for 1812 169. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1995. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-14 for 2362 1658. E= -1479.02683662910 DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02683662910 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.34D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=4.97D-04 OVMax= 6.46D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.98D-06 CP: 1.00D+00 E= -1479.02685406516 Delta-E= -0.000017436062 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02685406516 IErMin= 2 ErrMin= 2.40D-05 ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.112D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.03D-04 DE=-1.74D-05 OVMax= 1.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.10D+00 E= -1479.02685487459 Delta-E= -0.000000809424 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02685487459 IErMin= 3 ErrMin= 6.15D-06 ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01 0.241D+00 0.795D+00 Coeff: -0.369D-01 0.241D+00 0.795D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=2.48D-05 DE=-8.09D-07 OVMax= 4.62D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.56D-07 CP: 1.00D+00 1.12D+00 9.45D-01 E= -1479.02685491071 Delta-E= -0.000000036121 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02685491071 IErMin= 4 ErrMin= 4.39D-06 ErrMax= 4.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 4.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.868D-01 0.418D+00 0.666D+00 Coeff: 0.254D-02-0.868D-01 0.418D+00 0.666D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=2.04D-05 DE=-3.61D-08 OVMax= 1.99D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.12D+00 1.09D+00 7.88D-01 E= -1479.02685492957 Delta-E= -0.000000018860 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02685492957 IErMin= 5 ErrMin= 5.92D-07 ErrMax= 5.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.389D-01 0.902D-01 0.203D+00 0.744D+00 Coeff: 0.253D-02-0.389D-01 0.902D-01 0.203D+00 0.744D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=2.49D-06 DE=-1.89D-08 OVMax= 7.18D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.12D+00 1.10D+00 8.23D-01 1.01D+00 E= -1479.02685493016 Delta-E= -0.000000000590 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02685493016 IErMin= 6 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-11 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03-0.490D-02-0.140D-01-0.642D-03 0.289D+00 0.730D+00 Coeff: 0.672D-03-0.490D-02-0.140D-01-0.642D-03 0.289D+00 0.730D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=9.56D-07 DE=-5.90D-10 OVMax= 2.73D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.12D+00 1.11D+00 8.34D-01 1.08D+00 CP: 9.35D-01 E= -1479.02685493029 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02685493029 IErMin= 7 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 8.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-04 0.318D-02-0.168D-01-0.260D-01 0.149D-01 0.267D+00 Coeff-Com: 0.758D+00 Coeff: -0.691D-04 0.318D-02-0.168D-01-0.260D-01 0.149D-01 0.267D+00 Coeff: 0.758D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.37D-09 MaxDP=4.11D-07 DE=-1.32D-10 OVMax= 1.25D-06 Error on total polarization charges = 0.00905 SCF Done: E(RM062X) = -1479.02685493 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0035 KE= 1.473817038834D+03 PE=-7.358595622228D+03 EE= 2.466330802638D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 02:57:07 2018, MaxMem= 3087007744 cpu: 9014.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 02:57:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61973991D+02 Leave Link 801 at Thu Mar 1 02:57:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 02:57:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 02:57:09 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 02:57:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 02:57:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43225 LenP2D= 92695. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 02:57:32 2018, MaxMem= 3087007744 cpu: 264.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 02:57:33 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 03:01:39 2018, MaxMem= 3087007744 cpu: 2949.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.72303546D-01-3.37084711D-02 2.68891270D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000052912 -0.000049307 -0.000087072 2 6 0.000122691 0.000059575 -0.000022697 3 6 0.000169077 -0.000032292 -0.000092605 4 6 0.000158731 0.000057683 0.000044140 5 6 0.000244877 -0.000163339 -0.000093412 6 6 0.000232373 -0.000079430 0.000045151 7 6 0.000272270 -0.000203914 -0.000026961 8 8 -0.000643582 0.000052312 -0.000464487 9 14 -0.000942457 0.000271211 -0.000391714 10 1 -0.000039210 -0.000009142 -0.000017403 11 6 0.000280214 -0.000106669 0.000190672 12 6 0.000035233 0.000105704 0.000043391 13 6 -0.000166798 0.000023066 -0.000088900 14 6 -0.000160454 0.000069972 -0.000028958 15 6 0.000032750 -0.000094114 -0.000084555 16 6 0.000049858 0.000008214 0.000033763 17 6 0.000246128 -0.000158789 -0.000020651 18 6 0.000251541 -0.000110758 0.000041608 19 1 -0.000025828 0.000014744 -0.000001599 20 1 0.000002255 -0.000011075 -0.000011258 21 1 0.000004555 0.000004044 0.000006832 22 1 0.000033216 -0.000022302 -0.000002377 23 1 0.000035200 -0.000014232 0.000006277 24 1 0.000002525 -0.000022164 -0.000011137 25 1 -0.000019357 0.000036652 -0.000012014 26 6 0.000545317 -0.000238863 0.000505958 27 6 0.000308659 0.000058823 0.000577886 28 1 0.000027438 -0.000027426 -0.000002478 29 1 0.000012058 -0.000002325 -0.000013252 30 1 0.000011391 0.000012746 0.000009032 31 1 0.000057073 -0.000015922 0.000073770 32 1 0.000065355 -0.000047034 0.000032907 33 1 0.000009557 0.000033107 0.000062350 34 1 0.000004988 0.000005921 0.000025380 35 1 0.000039579 -0.000018828 0.000000037 36 1 0.000022823 -0.000020775 -0.000012569 37 1 0.000021583 -0.000008285 0.000008652 38 1 0.000036236 -0.000002116 0.000065088 39 8 -0.000555208 0.000190749 -0.000174317 40 1 -0.000032337 0.000013117 -0.000002951 41 8 -0.000737172 0.000399842 -0.000091901 42 1 -0.000066059 0.000041617 -0.000017626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942457 RMS 0.000193036 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 03:01:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 300 Point Number: 74 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.073817 -0.367502 -1.067180 2 6 2.042945 -0.507136 0.758969 3 6 3.165872 -0.599343 1.578850 4 6 0.779168 -0.502634 1.354030 5 6 3.027960 -0.674440 2.958747 6 6 0.639875 -0.591106 2.731275 7 6 1.766269 -0.669589 3.538265 8 8 -1.015667 -0.476808 -1.719504 9 14 -2.264242 0.546142 -1.525433 10 1 -0.117016 -0.105639 -1.737792 11 6 2.100785 -2.149676 -1.624746 12 6 3.846100 -0.088231 -1.556048 13 6 -2.667106 0.998313 0.230853 14 6 -3.583477 0.249400 0.974804 15 6 -2.060757 2.097797 0.846173 16 6 -3.889337 0.590544 2.284984 17 6 -2.364143 2.444125 2.156027 18 6 -3.282486 1.691444 2.875328 19 1 -4.072776 -0.601631 0.516023 20 1 -1.340505 2.693191 0.294963 21 1 -4.606745 0.002922 2.844061 22 1 -1.886966 3.301181 2.614341 23 1 -3.525840 1.962857 3.895051 24 1 3.829587 0.601432 -2.401682 25 1 4.417291 0.398999 -0.766622 26 6 3.260626 -2.222833 -2.618784 27 6 4.413892 -1.444954 -1.987129 28 1 1.662969 -0.725043 4.614403 29 1 4.159527 -0.611555 1.147465 30 1 -0.107238 -0.425118 0.734310 31 1 3.532719 -3.255601 -2.842009 32 1 2.972539 -1.748526 -3.561634 33 1 4.774087 -1.992338 -1.111692 34 1 2.285728 -2.800039 -0.768030 35 1 1.142107 -2.425503 -2.061884 36 1 3.910570 -0.738240 3.582740 37 1 -0.349864 -0.583508 3.170359 38 1 5.255833 -1.327111 -2.671006 39 8 -1.856791 1.899327 -2.356577 40 1 -2.442010 2.657939 -2.299885 41 8 -3.591630 -0.221214 -2.090517 42 1 -3.468501 -0.799052 -2.847602 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.23439 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. Point Number 75 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 03:01:39 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.073936 -0.367682 -1.067472 2 6 0 2.043929 -0.506662 0.758766 3 6 0 3.167264 -0.599638 1.578045 4 6 0 0.780472 -0.502158 1.354415 5 6 0 3.030009 -0.675807 2.957936 6 6 0 0.641815 -0.591753 2.731669 7 6 0 1.768569 -0.671273 3.538037 8 8 0 -1.019684 -0.476462 -1.722384 9 14 0 -2.267598 0.547121 -1.526835 10 1 0 -0.120625 -0.106417 -1.739511 11 6 0 2.103128 -2.150556 -1.623163 12 6 0 3.846271 -0.087335 -1.555689 13 6 0 -2.668505 0.998505 0.230095 14 6 0 -3.584812 0.249999 0.974538 15 6 0 -2.060461 2.097020 0.845462 16 6 0 -3.888924 0.590603 2.285264 17 6 0 -2.362071 2.442783 2.155873 18 6 0 -3.280355 1.690518 2.875680 19 1 0 -4.075411 -0.600274 0.515745 20 1 0 -1.340256 2.692102 0.293851 21 1 0 -4.606298 0.003313 2.844734 22 1 0 -1.883572 3.299081 2.614224 23 1 0 -3.522332 1.961483 3.895851 24 1 0 3.829602 0.599779 -2.403391 25 1 0 4.415808 0.403145 -0.767058 26 6 0 3.265230 -2.224824 -2.614514 27 6 0 4.416458 -1.444436 -1.982272 28 1 0 1.665752 -0.727735 4.614170 29 1 0 4.160690 -0.611817 1.146114 30 1 0 -0.106226 -0.423848 0.735166 31 1 0 3.538716 -3.257850 -2.834845 32 1 0 2.978757 -1.752915 -3.559053 33 1 0 4.775402 -1.989394 -1.104800 34 1 0 2.286300 -2.799704 -0.765149 35 1 0 1.145596 -2.427439 -2.062152 36 1 0 3.912896 -0.740314 3.581469 37 1 0 -0.347702 -0.584300 3.171250 38 1 0 5.259678 -1.327349 -2.664714 39 8 0 -1.860264 1.900528 -2.357677 40 1 0 -2.445249 2.659263 -2.300191 41 8 0 -3.596206 -0.218726 -2.091084 42 1 0 -3.474929 -0.795139 -2.849549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831765 0.000000 3 C 2.871921 1.393464 0.000000 4 C 2.748939 1.396832 2.399226 0.000000 5 C 4.148847 2.416053 1.388792 2.768005 0.000000 6 C 4.066282 2.421881 2.776473 1.387112 2.400361 7 C 4.625595 2.797725 2.408952 2.402736 1.388441 8 O 3.164052 3.942429 5.332779 3.564816 6.192346 9 Si 4.460582 4.992364 6.363416 4.323577 7.047934 10 H 2.309977 3.329697 4.696771 3.246685 5.684779 11 C 1.867695 2.894733 3.712877 3.651384 4.901067 12 C 1.859603 2.963271 3.247121 4.247341 4.624435 13 C 5.103027 4.975143 6.198970 3.925752 6.535863 14 C 6.047541 5.683469 6.832030 4.445869 6.967556 15 C 5.179508 4.861347 5.927710 3.884026 6.169603 16 C 6.907593 6.223578 7.190731 4.885065 7.065968 17 C 6.161722 5.483062 6.337488 4.380707 6.280401 18 C 6.960824 6.136524 6.964228 4.859259 6.739953 19 H 6.354143 6.124879 7.320165 4.928752 7.513787 20 H 4.782486 4.679844 5.727341 3.978137 6.126939 21 H 7.750388 6.988337 7.899134 5.611938 7.667281 22 H 6.531608 5.775091 6.464103 4.809747 6.329389 23 H 7.834398 6.849547 7.528762 5.571583 7.125177 24 H 2.408947 3.796325 4.210597 4.963121 5.568689 25 H 2.483705 2.963393 2.839708 4.305332 4.118271 26 C 2.694717 3.977773 4.497597 4.989389 5.788522 27 C 2.735629 3.744543 3.866526 5.024118 5.188323 28 H 5.707653 3.880210 3.389543 3.385352 2.146393 29 H 3.051902 2.154477 1.083331 3.388404 2.136641 30 H 2.829445 2.151878 3.384831 1.084359 3.852293 31 H 3.690835 4.766284 5.165042 5.722906 6.362550 32 H 2.990911 4.590274 5.268335 5.526212 6.605599 33 H 3.151073 3.623854 3.422745 4.921287 4.612779 34 H 2.459924 2.763893 3.332708 3.469696 4.350334 35 H 2.468563 3.529018 4.547420 3.938649 5.640968 36 H 5.013310 3.393417 2.142304 3.850788 1.082794 37 H 4.886513 3.397941 3.859213 2.140190 3.385677 38 H 3.690677 4.768100 4.786309 6.074341 6.083595 39 O 4.720946 5.545223 6.856878 5.150341 7.668639 40 H 5.577188 6.287529 7.560520 5.809992 8.291505 41 O 5.763720 6.325794 7.704033 5.577375 8.343156 42 H 5.843665 6.600073 7.985020 5.988956 8.720972 6 7 8 9 10 6 C 0.000000 7 C 1.387850 0.000000 8 O 4.755256 5.956873 0.000000 9 Si 5.281720 6.589997 1.625808 0.000000 10 H 4.561613 5.633882 0.972385 2.254293 0.000000 11 C 4.850759 5.379423 3.544628 5.137119 3.022767 12 C 5.376283 5.532077 4.884335 6.146769 3.971199 13 C 4.443536 5.780853 2.950646 1.857761 3.404686 14 C 4.654076 6.006576 3.792231 2.842569 4.415165 15 C 4.253183 5.438279 3.781516 2.841282 3.911545 16 C 4.703704 5.930345 5.043055 4.142787 5.557402 17 C 4.308512 5.354429 5.036356 4.143042 5.166867 18 C 4.540145 5.613235 5.563150 4.659954 5.874765 19 H 5.211776 6.579619 3.789726 2.959195 4.579346 20 H 4.544806 5.612648 3.769319 2.962398 3.667937 21 H 5.282951 6.447841 5.826882 4.987570 6.414718 22 H 4.640039 5.473141 5.814396 4.986896 5.801759 23 H 5.021399 5.920562 6.615995 5.742847 6.899646 24 H 6.160404 6.415918 5.013746 6.160112 4.067401 25 H 5.241558 5.166826 5.588464 6.727994 4.667391 26 C 6.175023 6.519771 4.713083 6.283225 4.088679 27 C 6.098872 6.171136 5.527762 6.989301 4.736491 28 H 2.147266 1.082507 6.886699 7.403273 6.629212 29 H 3.859646 3.383352 5.923080 7.057668 5.187670 30 H 2.138640 3.381148 2.622351 3.275814 2.494994 31 H 6.818078 7.101932 5.454603 7.064133 4.951976 32 H 6.810491 7.280330 4.581508 6.078184 3.953209 33 H 5.810201 5.686337 6.021079 7.497724 5.283894 34 H 4.450519 4.828631 4.152503 5.702578 3.741185 35 H 5.157932 5.902062 2.934313 4.558999 2.663561 36 H 3.382928 2.145878 7.247815 8.121008 6.707007 37 H 1.082788 2.149581 4.940733 5.199818 4.939181 38 H 7.140497 7.147895 6.406432 7.840172 5.594134 39 O 6.194619 7.385258 2.600049 1.639491 2.726958 40 H 6.739338 7.933073 3.492688 2.256277 3.656122 41 O 6.431090 7.789263 2.615498 1.634043 3.495122 42 H 6.938223 8.265039 2.720347 2.238053 3.599705 11 12 13 14 15 11 C 0.000000 12 C 2.701848 0.000000 13 C 6.009961 6.841811 0.000000 14 C 6.698013 7.857279 1.397882 0.000000 15 C 6.439836 6.739912 1.398259 2.398289 0.000000 16 C 7.661229 8.662895 2.424774 1.387983 2.772291 17 C 7.437599 7.662943 2.426616 2.774698 1.388416 18 C 7.998458 8.578263 2.802207 2.404606 2.403159 19 H 6.719572 8.204084 2.148738 1.083579 3.382918 20 H 6.243650 6.168154 2.153272 3.386035 1.084939 21 H 8.343719 9.529841 3.403202 2.145209 3.855124 22 H 7.971686 7.854113 3.404826 3.857420 2.145871 23 H 8.888991 9.392191 3.885115 3.386318 3.385308 24 H 3.339733 1.091330 7.022793 8.155139 6.891271 25 H 3.550041 1.089441 7.178875 8.189415 6.885600 26 C 1.529305 2.455114 7.327405 8.119675 7.681976 27 C 2.445212 1.532583 7.814040 8.696790 7.904965 28 H 6.412491 6.575100 6.402016 6.463073 6.005587 29 H 3.777588 2.770141 7.076024 7.795188 6.791973 30 H 3.663943 4.580774 2.973795 3.551328 3.191547 31 H 2.180639 3.432637 8.126500 8.806875 8.577300 32 H 2.161601 2.745944 7.336179 8.224691 7.721105 33 H 2.726852 2.164351 8.131496 8.901219 8.199470 34 H 1.091390 3.227291 6.321945 6.840845 6.742871 35 H 1.089148 3.609188 5.615947 6.226309 6.261290 36 H 5.687902 5.178920 7.587492 7.999527 7.156619 37 H 5.607684 6.338796 4.067160 4.000060 3.941105 38 H 3.424369 2.182954 8.754747 9.693151 8.810906 39 O 5.714829 6.095845 2.857177 4.099020 3.215398 40 H 6.654357 6.905166 3.034849 4.222204 3.218588 41 O 6.036002 7.462866 2.780315 3.101270 4.042833 42 H 5.869915 7.468269 3.653996 3.965858 4.900858 16 17 18 19 20 16 C 0.000000 17 C 2.403871 0.000000 18 C 1.388798 1.388262 0.000000 19 H 2.141065 3.858206 3.383657 0.000000 20 H 3.857167 2.138549 3.381272 4.286030 0.000000 21 H 1.082840 3.385572 2.146099 2.463807 4.940002 22 H 3.386075 1.082725 2.146355 4.940925 2.459218 23 H 2.146554 2.146015 1.082923 4.277103 4.274303 24 H 9.031014 7.906982 8.922433 8.511799 6.195188 25 H 8.849880 7.657890 8.611492 8.645995 6.284673 26 C 9.116818 8.729815 9.397703 8.143874 7.337932 27 C 9.556809 8.842125 9.626452 8.891824 7.445228 28 H 6.165731 5.684960 5.773584 7.055089 6.276665 29 H 8.218257 7.273005 7.978803 8.260197 6.473224 30 H 4.211973 3.914693 4.373493 3.979158 3.380345 31 H 9.807953 9.603321 10.178221 8.732932 8.306324 32 H 9.317358 8.876300 9.614547 8.227627 7.297733 33 H 9.655022 9.012197 9.709850 9.104543 7.827764 34 H 7.676756 7.591008 8.025297 6.851974 6.665832 35 H 7.304450 7.335839 7.805691 6.102705 6.159538 36 H 8.019967 7.179111 7.625611 8.557530 7.084173 37 H 3.834790 3.775169 3.723253 4.576873 4.472068 38 H 10.577226 9.774610 10.617705 9.888773 8.274552 39 O 5.233380 4.573618 5.426674 4.406523 2.815599 40 H 5.233541 4.462095 5.331558 4.605595 2.819777 41 O 4.460170 5.161721 5.330453 2.677831 4.387499 42 H 5.334602 6.064391 6.244566 3.423997 5.157387 21 22 23 24 25 21 H 0.000000 22 H 4.281175 0.000000 23 H 2.472703 2.473311 0.000000 24 H 9.953040 8.068647 9.776790 0.000000 25 H 9.726423 7.713735 9.337301 1.749253 0.000000 26 C 9.835087 9.184955 10.294708 2.888161 3.412206 27 C 10.334703 9.127930 10.448779 2.168076 2.211403 28 H 6.557740 5.728241 5.887622 7.462621 6.148114 29 H 8.951188 7.347351 8.556386 3.765179 2.180702 30 H 4.988326 4.533213 5.229676 5.137032 4.836257 31 H 10.451510 10.103807 11.063548 3.892566 4.295104 32 H 10.080967 9.342070 10.565818 2.755841 3.809061 33 H 10.372366 9.281220 10.462710 3.047079 2.442871 34 H 8.270192 8.124234 8.839345 4.077021 3.846173 35 H 7.941686 7.989831 8.749285 4.060096 4.514838 36 H 8.583264 7.131011 7.917143 6.133623 4.524390 37 H 4.311327 4.213054 4.133319 7.066012 6.259100 38 H 11.378143 10.014842 11.444698 2.413965 2.703299 39 O 6.181036 5.164910 6.470919 5.836833 6.645397 40 H 6.180166 4.987617 6.327554 6.604990 7.383405 41 O 5.043004 6.119478 6.371983 7.477307 8.144454 42 H 5.860237 7.010554 7.287087 7.449902 8.248417 26 27 28 29 30 26 C 0.000000 27 C 1.527764 0.000000 28 H 7.553376 7.182833 0.000000 29 H 4.188791 3.247379 4.273823 0.000000 30 H 5.082380 5.374080 4.275386 4.290778 0.000000 31 H 1.091092 2.187643 8.086860 4.820413 5.836279 32 H 1.094038 2.156011 8.341256 4.983741 5.451959 33 H 2.148322 1.093516 6.630861 2.709650 5.446714 34 H 2.170010 2.802804 5.797863 3.457328 3.690504 35 H 2.199773 3.416315 6.908896 4.762378 3.661479 36 H 6.404174 5.630682 2.473112 2.451299 4.935071 37 H 7.015673 7.070774 2.481248 4.942421 2.453275 38 H 2.187648 1.091080 8.139901 4.030158 6.416262 39 O 6.584465 7.122285 8.243010 7.405424 4.247946 40 H 7.520817 8.001528 8.728143 8.137285 4.918333 41 O 7.167824 8.106601 8.538602 8.414475 4.495523 42 H 6.894127 7.965409 9.063016 8.619838 4.933174 31 32 33 34 35 31 H 0.000000 32 H 1.761494 0.000000 33 H 2.476172 3.050773 0.000000 34 H 2.462130 3.062869 2.639620 0.000000 35 H 2.648331 2.460929 3.779404 1.766919 0.000000 36 H 6.902687 7.272210 4.925975 5.077400 6.508056 37 H 7.637100 7.597892 6.819463 5.228883 5.745920 38 H 2.591811 2.486674 1.762429 3.823238 4.301040 39 O 7.482348 6.181187 7.793154 6.467018 5.277672 40 H 8.432433 7.104357 8.670454 7.385407 6.231001 41 O 7.790800 6.909327 8.613468 6.559224 5.231055 42 H 7.433464 6.562835 8.516945 6.446299 4.963230 36 37 38 39 40 36 H 0.000000 37 H 4.283143 0.000000 38 H 6.416637 8.127318 0.000000 39 O 8.693496 6.247499 7.823492 0.000000 40 H 9.304679 6.697542 8.682848 0.959787 0.000000 41 O 9.425313 6.195045 8.943420 2.752417 3.106646 42 H 9.794946 6.787785 8.752758 3.180519 3.646221 41 42 41 O 0.000000 42 H 0.960327 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3432020 0.1756263 0.1295636 Leave Link 202 at Thu Mar 1 03:01:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1939.1181489465 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029132950 Hartrees. Nuclear repulsion after empirical dispersion term = 1939.1152356515 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3711 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.63D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.14% GePol: Cavity surface area = 416.197 Ang**2 GePol: Cavity volume = 519.506 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158185901 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1939.0994170614 Hartrees. Leave Link 301 at Thu Mar 1 03:01:41 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43218 LenP2D= 92684. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.43D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 03:01:43 2018, MaxMem= 3087007744 cpu: 33.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 03:01:44 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000115 -0.000032 0.000101 Rot= 1.000000 0.000006 0.000007 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46310732568 Leave Link 401 at Thu Mar 1 03:01:52 2018, MaxMem= 3087007744 cpu: 94.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 7.81D-15 for 2632 2289. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1923. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-14 for 1969 1915. E= -1479.02690091610 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02690091610 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.38D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=4.86D-04 OVMax= 6.65D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.98D-06 CP: 1.00D+00 E= -1479.02691890061 Delta-E= -0.000017984516 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02691890061 IErMin= 2 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.112D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=9.85D-05 DE=-1.80D-05 OVMax= 1.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.11D+00 E= -1479.02691973475 Delta-E= -0.000000834134 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02691973475 IErMin= 3 ErrMin= 6.11D-06 ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-08 BMatP= 3.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.242D+00 0.795D+00 Coeff: -0.370D-01 0.242D+00 0.795D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=2.61D-05 DE=-8.34D-07 OVMax= 4.72D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.60D-07 CP: 1.00D+00 1.12D+00 9.47D-01 E= -1479.02691977183 Delta-E= -0.000000037079 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02691977183 IErMin= 4 ErrMin= 4.35D-06 ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 4.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.864D-01 0.418D+00 0.665D+00 Coeff: 0.254D-02-0.864D-01 0.418D+00 0.665D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=1.92D-05 DE=-3.71D-08 OVMax= 2.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.12D+00 1.09D+00 7.90D-01 E= -1479.02691979148 Delta-E= -0.000000019655 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02691979148 IErMin= 5 ErrMin= 6.11D-07 ErrMax= 6.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-10 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.388D-01 0.899D-01 0.202D+00 0.745D+00 Coeff: 0.253D-02-0.388D-01 0.899D-01 0.202D+00 0.745D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=2.43D-06 DE=-1.97D-08 OVMax= 7.25D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.64D-08 CP: 1.00D+00 1.12D+00 1.10D+00 8.25D-01 1.01D+00 E= -1479.02691979193 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02691979193 IErMin= 6 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-11 BMatP= 5.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03-0.490D-02-0.140D-01-0.821D-03 0.289D+00 0.730D+00 Coeff: 0.672D-03-0.490D-02-0.140D-01-0.821D-03 0.289D+00 0.730D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=9.80D-07 DE=-4.44D-10 OVMax= 2.84D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.12D+00 1.11D+00 8.36D-01 1.08D+00 CP: 9.37D-01 E= -1479.02691979200 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02691979200 IErMin= 7 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-12 BMatP= 8.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-04 0.320D-02-0.168D-01-0.261D-01 0.137D-01 0.266D+00 Coeff-Com: 0.760D+00 Coeff: -0.719D-04 0.320D-02-0.168D-01-0.261D-01 0.137D-01 0.266D+00 Coeff: 0.760D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.49D-09 MaxDP=4.27D-07 DE=-7.14D-11 OVMax= 1.28D-06 Error on total polarization charges = 0.00905 SCF Done: E(RM062X) = -1479.02691979 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0035 KE= 1.473815929353D+03 PE=-7.357950490767D+03 EE= 2.466008224561D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 03:14:23 2018, MaxMem= 3087007744 cpu: 8946.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 03:14:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62011625D+02 Leave Link 801 at Thu Mar 1 03:14:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 03:14:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 03:14:23 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 03:14:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 03:14:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43218 LenP2D= 92684. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Thu Mar 1 03:14:46 2018, MaxMem= 3087007744 cpu: 264.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 03:14:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 03:18:52 2018, MaxMem= 3087007744 cpu: 2946.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.73095498D-01-3.39313427D-02 2.69844648D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000020618 -0.000062766 -0.000091701 2 6 0.000110854 0.000052481 -0.000024723 3 6 0.000159650 -0.000037520 -0.000098201 4 6 0.000148935 0.000054966 0.000046377 5 6 0.000240497 -0.000160424 -0.000098232 6 6 0.000227502 -0.000073643 0.000048550 7 6 0.000270018 -0.000194592 -0.000027356 8 8 -0.000617548 0.000059137 -0.000444209 9 14 -0.000908403 0.000269222 -0.000380593 10 1 -0.000037893 -0.000008418 -0.000016347 11 6 0.000272641 -0.000108457 0.000180169 12 6 0.000019914 0.000110738 0.000039802 13 6 -0.000162173 0.000025889 -0.000087680 14 6 -0.000156896 0.000071273 -0.000030729 15 6 0.000034852 -0.000091622 -0.000081325 16 6 0.000050235 0.000007514 0.000031472 17 6 0.000245156 -0.000158291 -0.000017918 18 6 0.000249867 -0.000112180 0.000041607 19 1 -0.000025315 0.000014897 -0.000001875 20 1 0.000002509 -0.000010779 -0.000010798 21 1 0.000004540 0.000003873 0.000006464 22 1 0.000032974 -0.000022352 -0.000002021 23 1 0.000034883 -0.000014507 0.000006229 24 1 0.000000973 -0.000022439 -0.000011111 25 1 -0.000021295 0.000036971 -0.000013081 26 6 0.000540589 -0.000232733 0.000499792 27 6 0.000298611 0.000068375 0.000575193 28 1 0.000027555 -0.000026027 -0.000002380 29 1 0.000011040 -0.000003185 -0.000014253 30 1 0.000010426 0.000012283 0.000009457 31 1 0.000056874 -0.000014876 0.000073379 32 1 0.000065256 -0.000046538 0.000032806 33 1 0.000008494 0.000034154 0.000062023 34 1 0.000004139 0.000005534 0.000024098 35 1 0.000039647 -0.000018917 -0.000001065 36 1 0.000022593 -0.000020358 -0.000013228 37 1 0.000021314 -0.000007460 0.000009226 38 1 0.000035306 -0.000000815 0.000065227 39 8 -0.000539958 0.000188453 -0.000171899 40 1 -0.000031594 0.000012811 -0.000003105 41 8 -0.000704737 0.000381087 -0.000090820 42 1 -0.000062650 0.000039241 -0.000017219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908403 RMS 0.000187675 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 03:18:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 300 Point Number: 75 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.073936 -0.367682 -1.067472 2 6 2.043929 -0.506662 0.758766 3 6 3.167264 -0.599638 1.578045 4 6 0.780472 -0.502158 1.354415 5 6 3.030009 -0.675807 2.957936 6 6 0.641815 -0.591753 2.731669 7 6 1.768569 -0.671273 3.538037 8 8 -1.019684 -0.476462 -1.722384 9 14 -2.267598 0.547121 -1.526835 10 1 -0.120625 -0.106417 -1.739511 11 6 2.103128 -2.150556 -1.623163 12 6 3.846271 -0.087335 -1.555689 13 6 -2.668505 0.998505 0.230095 14 6 -3.584812 0.249999 0.974538 15 6 -2.060461 2.097020 0.845462 16 6 -3.888924 0.590603 2.285264 17 6 -2.362071 2.442783 2.155873 18 6 -3.280355 1.690518 2.875680 19 1 -4.075411 -0.600274 0.515745 20 1 -1.340256 2.692102 0.293851 21 1 -4.606298 0.003313 2.844734 22 1 -1.883572 3.299081 2.614224 23 1 -3.522332 1.961483 3.895851 24 1 3.829602 0.599779 -2.403391 25 1 4.415808 0.403145 -0.767058 26 6 3.265230 -2.224824 -2.614514 27 6 4.416458 -1.444436 -1.982272 28 1 1.665752 -0.727735 4.614170 29 1 4.160690 -0.611817 1.146114 30 1 -0.106226 -0.423848 0.735166 31 1 3.538716 -3.257850 -2.834845 32 1 2.978757 -1.752915 -3.559053 33 1 4.775402 -1.989394 -1.104800 34 1 2.286300 -2.799704 -0.765149 35 1 1.145596 -2.427439 -2.062152 36 1 3.912896 -0.740314 3.581469 37 1 -0.347702 -0.584300 3.171250 38 1 5.259678 -1.327349 -2.664714 39 8 -1.860264 1.900528 -2.357677 40 1 -2.445249 2.659263 -2.300191 41 8 -3.596206 -0.218726 -2.091084 42 1 -3.474929 -0.795139 -2.849549 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.34590 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. Point Number 76 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 03:18:52 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.073951 -0.367911 -1.067786 2 6 0 2.044836 -0.506236 0.758541 3 6 0 3.168610 -0.599987 1.577173 4 6 0 0.781724 -0.501693 1.354828 5 6 0 3.032070 -0.677183 2.957066 6 6 0 0.643759 -0.592365 2.732100 7 6 0 1.770904 -0.672916 3.537801 8 8 0 -1.023635 -0.476068 -1.725205 9 14 0 -2.270913 0.548115 -1.528229 10 1 0 -0.124171 -0.107136 -1.741168 11 6 0 2.105466 -2.151472 -1.621628 12 6 0 3.846314 -0.086376 -1.555351 13 6 0 -2.669897 0.998724 0.229329 14 6 0 -3.586148 0.250624 0.974251 15 6 0 -2.060140 2.096246 0.844762 16 6 0 -3.888498 0.590657 2.285531 17 6 0 -2.359959 2.441415 2.155739 18 6 0 -3.278189 1.689559 2.876041 19 1 0 -4.078059 -0.598874 0.515431 20 1 0 -1.339974 2.691016 0.292760 21 1 0 -4.605842 0.003697 2.845385 22 1 0 -1.880120 3.296932 2.614145 23 1 0 -3.518773 1.960050 3.896667 24 1 0 3.829448 0.598109 -2.405172 25 1 0 4.414135 0.407460 -0.767555 26 6 0 3.269904 -2.226810 -2.610196 27 6 0 4.419002 -1.443824 -1.977323 28 1 0 1.668615 -0.730350 4.613934 29 1 0 4.161786 -0.612166 1.144651 30 1 0 -0.105289 -0.422592 0.736086 31 1 0 3.544851 -3.260078 -2.827569 32 1 0 2.985100 -1.757349 -3.556452 33 1 0 4.776653 -1.986291 -1.097768 34 1 0 2.286810 -2.799409 -0.762317 35 1 0 1.149133 -2.429437 -2.062553 36 1 0 3.915257 -0.742397 3.580102 37 1 0 -0.345517 -0.585028 3.172219 38 1 0 5.263542 -1.327473 -2.658266 39 8 0 -1.863722 1.901742 -2.358787 40 1 0 -2.448489 2.660589 -2.300519 41 8 0 -3.600685 -0.216299 -2.091660 42 1 0 -3.481189 -0.791330 -2.851449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831789 0.000000 3 C 2.871923 1.393490 0.000000 4 C 2.748965 1.396793 2.399234 0.000000 5 C 4.148864 2.416064 1.388779 2.768035 0.000000 6 C 4.066320 2.421852 2.776470 1.387131 2.400382 7 C 4.625613 2.797697 2.408935 2.402741 1.388457 8 O 3.168429 3.947838 5.338162 3.570236 6.197810 9 Si 4.464186 4.996665 6.367893 4.328130 7.052719 10 H 2.313696 3.333530 4.700713 3.249849 5.688604 11 C 1.867839 2.894077 3.710756 3.651487 4.898629 12 C 1.859637 2.962381 3.245887 4.246568 4.623197 13 C 5.104341 4.977317 6.201671 3.928319 6.539239 14 C 6.048903 5.685715 6.834750 4.448498 6.970882 15 C 5.178863 4.861191 5.928400 3.884025 6.171251 16 C 6.907560 6.224092 7.191813 4.885735 7.067718 17 C 6.159788 5.481152 6.336397 4.378757 6.280267 18 C 6.959337 6.135139 6.963498 4.857836 6.739986 19 H 6.356662 6.128420 7.324037 4.932700 7.518088 20 H 4.781528 4.679350 5.727805 3.977812 6.128463 21 H 7.750526 6.989026 7.900311 5.612758 7.669014 22 H 6.528581 5.771710 6.461499 4.806334 6.327780 23 H 7.832226 6.847200 7.526947 5.569147 7.124001 24 H 2.409059 3.796511 4.210844 4.963445 5.569180 25 H 2.483505 2.962665 2.839723 4.304123 4.118173 26 C 2.695336 3.976123 4.493425 4.988836 5.783797 27 C 2.735710 3.741749 3.861344 5.022015 5.182616 28 H 5.707679 3.880183 3.389528 3.385355 2.146404 29 H 3.051818 2.154479 1.083338 3.388391 2.136664 30 H 2.829493 2.151869 3.384865 1.084385 3.852348 31 H 3.691208 4.763809 5.159399 5.721539 6.355808 32 H 2.992355 4.590049 5.265669 5.527406 6.602642 33 H 3.150341 3.619291 3.415106 4.917186 4.604238 34 H 2.459838 2.762282 3.329901 3.468009 4.346615 35 H 2.468753 3.529810 4.546733 3.940772 5.640250 36 H 5.013333 3.393442 2.142309 3.850819 1.082796 37 H 4.886574 3.397916 3.859207 2.140216 3.385687 38 H 3.691054 4.765404 4.780891 6.072358 6.077359 39 O 4.724751 5.549137 6.861107 5.154204 7.673195 40 H 5.580673 6.290994 7.564367 5.813422 8.295749 41 O 5.768258 6.330847 7.709144 5.582584 8.348382 42 H 5.849814 6.606835 7.991817 5.995756 8.727796 6 7 8 9 10 6 C 0.000000 7 C 1.387839 0.000000 8 O 4.760388 5.962167 0.000000 9 Si 5.286436 6.594836 1.625869 0.000000 10 H 4.564569 5.637281 0.972317 2.254594 0.000000 11 C 4.849985 5.377525 3.550913 5.142877 3.027355 12 C 5.375371 5.530964 4.888467 6.150103 3.974885 13 C 4.446993 5.784555 2.950491 1.857754 3.403896 14 C 4.657551 6.010218 3.792310 2.842666 4.414383 15 C 4.254615 5.440369 3.780989 2.841166 3.910231 16 C 4.705350 5.932421 5.042950 4.142845 5.556202 17 C 4.307938 5.354734 5.035791 4.142962 5.165244 18 C 4.539777 5.613605 5.562771 4.659946 5.873208 19 H 5.216247 6.584115 3.790124 2.959377 4.579004 20 H 4.546006 5.614615 3.768644 2.962208 3.666701 21 H 5.284547 6.449817 5.826893 4.987664 6.413590 22 H 4.637943 5.472003 5.813695 4.986780 5.799982 23 H 5.019733 5.919627 6.615575 5.742841 6.897954 24 H 6.160958 6.416544 5.016834 6.163273 4.070551 25 H 5.240512 5.166234 5.591695 6.729656 4.670006 26 C 6.173182 6.516092 4.720465 6.290589 4.094872 27 C 6.095580 6.166305 5.533752 6.994602 4.741617 28 H 2.147247 1.082508 6.891847 7.408139 6.632481 29 H 3.859650 3.383368 5.928169 7.061880 5.191574 30 H 2.138683 3.381178 2.627580 3.280141 2.497330 31 H 6.814907 7.096354 5.462324 7.072039 4.958128 32 H 6.810650 7.278647 4.589674 6.087243 3.960559 33 H 5.804458 5.678731 6.026425 7.501779 5.288031 34 H 4.447652 4.824847 4.157417 5.706608 3.744237 35 H 5.159354 5.902197 2.941152 4.565965 2.667897 36 H 3.382945 2.145896 7.253266 8.125833 6.710921 37 H 1.082786 2.149560 4.945349 5.204361 4.941533 38 H 7.137144 7.142704 6.412807 7.846198 5.599799 39 O 6.198803 7.389798 2.600221 1.639493 2.728201 40 H 6.743216 7.937349 3.492823 2.256216 3.657271 41 O 6.436256 7.794440 2.615904 1.634037 3.495841 42 H 6.944840 8.271700 2.721652 2.238257 3.601446 11 12 13 14 15 11 C 0.000000 12 C 2.701770 0.000000 13 C 6.012809 6.842772 0.000000 14 C 6.700980 7.858368 1.397884 0.000000 15 C 6.440378 6.738737 1.398255 2.398289 0.000000 16 C 7.662426 8.662451 2.424763 1.387982 2.772275 17 C 7.436607 7.660270 2.426617 2.774710 1.388414 18 C 7.997893 8.576114 2.802206 2.404616 2.403151 19 H 6.724104 8.206490 2.148743 1.083577 3.382918 20 H 6.243847 6.166604 2.153270 3.386037 1.084941 21 H 8.345096 9.529614 3.403192 2.145202 3.855108 22 H 7.969428 7.850065 3.404828 3.857431 2.145872 23 H 8.887534 9.389189 3.885114 3.386325 3.385304 24 H 3.338600 1.091329 7.024427 8.156734 6.891570 25 H 3.550708 1.089458 7.178223 8.189201 6.882427 26 C 1.529332 2.454873 7.331317 8.123509 7.683419 27 C 2.445349 1.532546 7.815871 8.698584 7.904147 28 H 6.410356 6.573975 6.406025 6.467004 6.008321 29 H 3.774946 2.768752 7.078466 7.797687 6.792481 30 H 3.665417 4.580272 2.975594 3.553354 3.190266 31 H 2.180626 3.432463 8.130506 8.810790 8.578587 32 H 2.161627 2.745586 7.342144 8.230464 7.724981 33 H 2.727078 2.164391 8.131581 8.901320 8.196479 34 H 1.091387 3.228235 6.322826 6.841784 6.741374 35 H 1.089152 3.608597 5.620499 6.231195 6.263683 36 H 5.684965 5.177643 7.591010 8.002977 7.158586 37 H 5.607320 6.337982 4.070825 4.003882 3.942870 38 H 3.424476 2.182952 8.757217 9.695493 8.810754 39 O 5.720699 6.099395 2.857219 4.099034 3.215453 40 H 6.659980 6.908374 3.034954 4.222122 3.219020 41 O 6.043673 7.467415 2.780223 3.101296 4.042737 42 H 5.879895 7.474566 3.654269 3.966442 4.900964 16 17 18 19 20 16 C 0.000000 17 C 2.403868 0.000000 18 C 1.388799 1.388262 0.000000 19 H 2.141068 3.858217 3.383666 0.000000 20 H 3.857152 2.138542 3.381263 4.286033 0.000000 21 H 1.082840 3.385569 2.146097 2.463805 4.939988 22 H 3.386074 1.082724 2.146354 4.940935 2.459211 23 H 2.146554 2.146018 1.082924 4.277108 4.274298 24 H 9.031580 7.906228 8.921939 8.514186 6.195323 25 H 8.848085 7.653167 8.607638 8.647319 6.280817 26 C 9.118607 8.729365 9.397567 8.149373 7.339152 27 C 9.556442 8.839207 9.623928 8.895381 7.444191 28 H 6.168308 5.686143 5.774695 7.059694 6.279324 29 H 8.219213 7.271850 7.978025 8.263846 6.473492 30 H 4.211903 3.911711 4.371257 3.982797 3.378689 31 H 9.809518 9.602456 10.177621 8.738788 8.307436 32 H 9.321387 8.878536 9.617013 8.234714 7.301415 33 H 9.652576 9.006726 9.704819 9.106771 7.824570 34 H 7.675699 7.587736 8.022325 6.854674 6.664197 35 H 7.307840 7.337092 7.807498 6.109051 6.161347 36 H 8.021941 7.179401 7.625994 8.561887 7.086071 37 H 3.836817 3.774992 3.723175 4.581549 4.473555 38 H 10.577343 9.772253 10.615659 9.892863 8.274251 39 O 5.233388 4.573668 5.426708 4.406529 2.815664 40 H 5.233555 4.462523 5.331799 4.605342 2.820430 41 O 4.460249 5.161709 5.330512 2.677905 4.387340 42 H 5.335199 6.064629 6.245011 3.424788 5.157285 21 22 23 24 25 21 H 0.000000 22 H 4.281172 0.000000 23 H 2.472698 2.473318 0.000000 24 H 9.953683 8.066992 9.775705 0.000000 25 H 9.725038 7.707308 9.332552 1.749284 0.000000 26 C 9.836967 9.183040 10.293455 2.887091 3.412326 27 C 10.334488 9.123337 10.445018 2.167976 2.211519 28 H 6.560138 5.728148 5.887421 7.463367 6.147594 29 H 8.952268 7.344732 8.554582 3.765163 2.181708 30 H 4.988572 4.529016 5.226675 5.137265 4.834782 31 H 10.453155 10.101334 11.061640 3.891661 4.295363 32 H 10.085000 9.343040 10.567328 2.754370 3.808738 33 H 10.370137 9.273800 10.456199 3.047232 2.443461 34 H 8.269315 8.119678 8.835348 4.076988 3.848317 35 H 7.945297 7.989943 8.750386 4.058018 4.515002 36 H 8.585197 7.129913 7.916328 6.134152 4.524728 37 H 4.313211 4.211421 4.131804 7.066642 6.257886 38 H 11.378354 10.010762 11.441330 2.414239 2.703012 39 O 6.181036 5.164966 6.470958 5.840702 6.646531 40 H 6.180095 4.988175 6.327826 6.608879 7.383914 41 O 5.043130 6.119455 6.372070 7.481205 8.147372 42 H 5.860958 7.010707 7.287563 7.454873 8.253233 26 27 28 29 30 26 C 0.000000 27 C 1.527750 0.000000 28 H 7.549276 7.177628 0.000000 29 H 4.183468 3.241070 4.273850 0.000000 30 H 5.083772 5.373519 4.275413 4.290780 0.000000 31 H 1.091096 2.187655 8.080579 4.813583 5.837336 32 H 1.094033 2.155927 8.339249 4.979599 5.455086 33 H 2.148390 1.093527 6.622751 2.700875 5.444404 34 H 2.170023 2.803585 5.793725 3.454866 3.690069 35 H 2.199691 3.416246 6.908852 4.760747 3.665158 36 H 6.398417 5.624120 2.473126 2.451358 4.935128 37 H 7.014488 7.067952 2.481207 4.942423 2.453332 38 H 2.187627 1.091087 8.134184 4.023395 6.415979 39 O 6.592592 7.128179 8.247675 7.409491 4.251217 40 H 7.528784 8.007066 8.732622 8.140999 4.921134 41 O 7.177467 8.113893 8.543698 8.419405 4.500722 42 H 6.906234 7.975141 9.069518 8.626470 4.939947 31 32 33 34 35 31 H 0.000000 32 H 1.761473 0.000000 33 H 2.476304 3.050771 0.000000 34 H 2.461737 3.062791 2.640646 0.000000 35 H 2.648524 2.460531 3.779695 1.766862 0.000000 36 H 6.894502 7.268131 4.916476 5.073434 6.506696 37 H 7.634678 7.598840 6.814173 5.226203 5.747927 38 H 2.591819 2.486530 1.762458 3.823893 4.300879 39 O 7.491115 6.191480 7.797535 6.471201 5.284332 40 H 8.441103 7.114734 8.674260 7.389229 6.237618 41 O 7.801592 6.920478 8.619773 6.565227 5.240191 42 H 7.447183 6.575950 8.526154 6.454972 4.974499 36 37 38 39 40 36 H 0.000000 37 H 4.283145 0.000000 38 H 6.409167 8.124489 0.000000 39 O 8.698187 6.251479 7.830415 0.000000 40 H 9.309097 6.701297 8.689537 0.959790 0.000000 41 O 9.430538 6.200041 8.951551 2.752180 3.106068 42 H 9.801768 6.794084 8.763281 3.179867 3.644960 41 42 41 O 0.000000 42 H 0.960322 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3431459 0.1754973 0.1294852 Leave Link 202 at Thu Mar 1 03:18:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1938.8071580419 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029122584 Hartrees. Nuclear repulsion after empirical dispersion term = 1938.8042457835 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3713 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 223 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 416.270 Ang**2 GePol: Cavity volume = 519.603 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158174428 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1938.7884283407 Hartrees. Leave Link 301 at Thu Mar 1 03:18:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43213 LenP2D= 92673. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.43D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 03:18:56 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 03:18:56 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000116 -0.000031 0.000102 Rot= 1.000000 0.000006 0.000007 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46317403324 Leave Link 401 at Thu Mar 1 03:19:04 2018, MaxMem= 3087007744 cpu: 93.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2070. Iteration 1 A*A^-1 deviation from orthogonality is 7.21D-15 for 3624 2955. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 9.37D-15 for 1972 1917. E= -1479.02696370447 DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02696370447 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=4.74D-04 OVMax= 6.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.98D-06 CP: 1.00D+00 E= -1479.02698223029 Delta-E= -0.000018525818 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02698223029 IErMin= 2 ErrMin= 2.54D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.112D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=9.35D-05 DE=-1.85D-05 OVMax= 1.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.11D+00 E= -1479.02698308872 Delta-E= -0.000000858432 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02698308872 IErMin= 3 ErrMin= 6.05D-06 ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-08 BMatP= 3.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.242D+00 0.795D+00 Coeff: -0.370D-01 0.242D+00 0.795D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=2.76D-05 DE=-8.58D-07 OVMax= 4.84D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.64D-07 CP: 1.00D+00 1.12D+00 9.49D-01 E= -1479.02698312679 Delta-E= -0.000000038072 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02698312679 IErMin= 4 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 4.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.861D-01 0.419D+00 0.665D+00 Coeff: 0.253D-02-0.861D-01 0.419D+00 0.665D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=1.79D-05 DE=-3.81D-08 OVMax= 2.09D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.12D+00 1.09D+00 7.91D-01 E= -1479.02698314659 Delta-E= -0.000000019802 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02698314659 IErMin= 5 ErrMin= 6.30D-07 ErrMax= 6.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-10 BMatP= 2.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.387D-01 0.898D-01 0.201D+00 0.746D+00 Coeff: 0.253D-02-0.387D-01 0.898D-01 0.201D+00 0.746D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.40D-08 MaxDP=2.45D-06 DE=-1.98D-08 OVMax= 7.33D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.66D-08 CP: 1.00D+00 1.12D+00 1.11D+00 8.27D-01 1.01D+00 E= -1479.02698314722 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02698314722 IErMin= 6 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-11 BMatP= 5.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03-0.488D-02-0.141D-01-0.105D-02 0.289D+00 0.731D+00 Coeff: 0.672D-03-0.488D-02-0.141D-01-0.105D-02 0.289D+00 0.731D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.00D-06 DE=-6.33D-10 OVMax= 2.94D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.12D+00 1.11D+00 8.39D-01 1.08D+00 CP: 9.39D-01 E= -1479.02698314738 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 9.86D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02698314738 IErMin= 7 ErrMin= 9.86D-08 ErrMax= 9.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-12 BMatP= 8.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-04 0.322D-02-0.168D-01-0.262D-01 0.126D-01 0.265D+00 Coeff-Com: 0.763D+00 Coeff: -0.743D-04 0.322D-02-0.168D-01-0.262D-01 0.126D-01 0.265D+00 Coeff: 0.763D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.62D-09 MaxDP=4.44D-07 DE=-1.52D-10 OVMax= 1.31D-06 Error on total polarization charges = 0.00905 SCF Done: E(RM062X) = -1479.02698315 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0035 KE= 1.473814889277D+03 PE=-7.357326514527D+03 EE= 2.465696213762D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 03:31:40 2018, MaxMem= 3087007744 cpu: 9007.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 03:31:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62038350D+02 Leave Link 801 at Thu Mar 1 03:31:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 03:31:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 03:31:41 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 03:31:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 03:31:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43213 LenP2D= 92673. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 03:32:03 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 03:32:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 03:36:08 2018, MaxMem= 3087007744 cpu: 2933.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.74003317D-01-3.41655009D-02 2.70835615D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000009691 -0.000076051 -0.000096204 2 6 0.000099694 0.000045669 -0.000026656 3 6 0.000150755 -0.000042604 -0.000103550 4 6 0.000139619 0.000052387 0.000048505 5 6 0.000236239 -0.000157560 -0.000102759 6 6 0.000222822 -0.000068052 0.000051733 7 6 0.000267833 -0.000185589 -0.000027778 8 8 -0.000593467 0.000065011 -0.000425147 9 14 -0.000876330 0.000267123 -0.000369869 10 1 -0.000036644 -0.000007796 -0.000015363 11 6 0.000265863 -0.000110240 0.000170170 12 6 0.000005532 0.000115394 0.000036445 13 6 -0.000157674 0.000028547 -0.000086388 14 6 -0.000153475 0.000072507 -0.000032331 15 6 0.000036878 -0.000089228 -0.000078112 16 6 0.000050447 0.000006985 0.000029298 17 6 0.000244048 -0.000157718 -0.000015310 18 6 0.000248018 -0.000113364 0.000041551 19 1 -0.000024825 0.000015031 -0.000002131 20 1 0.000002755 -0.000010495 -0.000010348 21 1 0.000004505 0.000003725 0.000006108 22 1 0.000032706 -0.000022388 -0.000001678 23 1 0.000034540 -0.000014745 0.000006166 24 1 -0.000000509 -0.000022632 -0.000011053 25 1 -0.000023092 0.000037216 -0.000014091 26 6 0.000536381 -0.000226588 0.000493891 27 6 0.000289157 0.000077758 0.000572674 28 1 0.000027661 -0.000024674 -0.000002306 29 1 0.000010128 -0.000003942 -0.000014981 30 1 0.000009467 0.000011840 0.000009768 31 1 0.000056709 -0.000013826 0.000072966 32 1 0.000065238 -0.000046024 0.000032738 33 1 0.000007362 0.000035189 0.000061371 34 1 0.000003406 0.000005153 0.000022809 35 1 0.000039730 -0.000019108 -0.000002212 36 1 0.000022348 -0.000019953 -0.000013861 37 1 0.000021076 -0.000006668 0.000009752 38 1 0.000034544 0.000000436 0.000065276 39 8 -0.000525105 0.000186130 -0.000169386 40 1 -0.000030827 0.000012505 -0.000003240 41 8 -0.000674498 0.000364942 -0.000088084 42 1 -0.000059325 0.000035697 -0.000018380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876330 RMS 0.000182759 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 03:36:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 300 Point Number: 76 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.073951 -0.367911 -1.067786 2 6 2.044836 -0.506236 0.758541 3 6 3.168610 -0.599987 1.577173 4 6 0.781724 -0.501693 1.354828 5 6 3.032070 -0.677183 2.957066 6 6 0.643759 -0.592365 2.732100 7 6 1.770904 -0.672916 3.537801 8 8 -1.023635 -0.476068 -1.725205 9 14 -2.270913 0.548115 -1.528229 10 1 -0.124171 -0.107136 -1.741168 11 6 2.105466 -2.151472 -1.621628 12 6 3.846314 -0.086376 -1.555351 13 6 -2.669897 0.998724 0.229329 14 6 -3.586148 0.250624 0.974251 15 6 -2.060140 2.096246 0.844762 16 6 -3.888498 0.590657 2.285531 17 6 -2.359959 2.441415 2.155739 18 6 -3.278189 1.689559 2.876041 19 1 -4.078059 -0.598874 0.515431 20 1 -1.339974 2.691016 0.292760 21 1 -4.605842 0.003697 2.845385 22 1 -1.880120 3.296932 2.614145 23 1 -3.518773 1.960050 3.896667 24 1 3.829448 0.598109 -2.405172 25 1 4.414135 0.407460 -0.767555 26 6 3.269904 -2.226810 -2.610196 27 6 4.419002 -1.443824 -1.977323 28 1 1.668615 -0.730350 4.613934 29 1 4.161786 -0.612166 1.144651 30 1 -0.105289 -0.422592 0.736086 31 1 3.544851 -3.260078 -2.827569 32 1 2.985100 -1.757349 -3.556452 33 1 4.776653 -1.986291 -1.097768 34 1 2.286810 -2.799409 -0.762317 35 1 1.149133 -2.429437 -2.062553 36 1 3.915257 -0.742397 3.580102 37 1 -0.345517 -0.585028 3.172219 38 1 5.263542 -1.327473 -2.658266 39 8 -1.863722 1.901742 -2.358787 40 1 -2.448489 2.660589 -2.300519 41 8 -3.600685 -0.216299 -2.091660 42 1 -3.481189 -0.791330 -2.851449 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.45741 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. Point Number 77 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 03:36:09 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.073867 -0.368190 -1.068122 2 6 0 2.045668 -0.505860 0.758294 3 6 0 3.169910 -0.600387 1.576236 4 6 0 0.782924 -0.501241 1.355269 5 6 0 3.034140 -0.678564 2.956136 6 6 0 0.645706 -0.592942 2.732566 7 6 0 1.773272 -0.674519 3.537556 8 8 0 -1.027521 -0.475629 -1.727967 9 14 0 -2.274183 0.549123 -1.529615 10 1 0 -0.127655 -0.107803 -1.742765 11 6 0 2.107801 -2.152423 -1.620146 12 6 0 3.846230 -0.085358 -1.555034 13 6 0 -2.671281 0.998971 0.228557 14 6 0 -3.587485 0.251274 0.973944 15 6 0 -2.059794 2.095476 0.844074 16 6 0 -3.888062 0.590707 2.285786 17 6 0 -2.357810 2.440020 2.155625 18 6 0 -3.275992 1.688569 2.876410 19 1 0 -4.080719 -0.597432 0.515081 20 1 0 -1.339660 2.689936 0.291692 21 1 0 -4.605381 0.004074 2.846014 22 1 0 -1.876615 3.294737 2.614101 23 1 0 -3.515170 1.958565 3.897498 24 1 0 3.829129 0.596424 -2.407019 25 1 0 4.412277 0.411934 -0.768111 26 6 0 3.274649 -2.228786 -2.605833 27 6 0 4.421524 -1.443119 -1.972287 28 1 0 1.671554 -0.732884 4.613695 29 1 0 4.162818 -0.612600 1.143081 30 1 0 -0.104426 -0.421352 0.737067 31 1 0 3.551123 -3.262280 -2.820190 32 1 0 2.991566 -1.761821 -3.553833 33 1 0 4.777843 -1.983032 -1.090609 34 1 0 2.287263 -2.799156 -0.759538 35 1 0 1.152721 -2.431501 -2.063087 36 1 0 3.917651 -0.744485 3.578641 37 1 0 -0.343310 -0.585691 3.173264 38 1 0 5.267425 -1.327477 -2.651673 39 8 0 -1.867159 1.902967 -2.359904 40 1 0 -2.451723 2.661915 -2.300867 41 8 0 -3.605069 -0.213931 -2.092243 42 1 0 -3.487292 -0.787621 -2.853309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831815 0.000000 3 C 2.871908 1.393515 0.000000 4 C 2.749011 1.396754 2.399241 0.000000 5 C 4.148869 2.416074 1.388765 2.768067 0.000000 6 C 4.066373 2.421823 2.776465 1.387150 2.400402 7 C 4.625632 2.797668 2.408915 2.402747 1.388473 8 O 3.172624 3.953087 5.343384 3.575572 6.203152 9 Si 4.467659 5.000863 6.372271 4.332635 7.057441 10 H 2.317249 3.337226 4.704502 3.252962 5.692310 11 C 1.867985 2.893442 3.708604 3.651684 4.896194 12 C 1.859664 2.961475 3.244613 4.245782 4.621909 13 C 5.105579 4.979432 6.204329 3.930859 6.542603 14 C 6.050180 5.687897 6.837431 4.451086 6.974210 15 C 5.178157 4.860980 5.929043 3.883981 6.172866 16 C 6.907444 6.224535 7.192853 4.886340 7.069463 17 C 6.157788 5.479175 6.335255 4.376733 6.280089 18 C 6.957771 6.133677 6.962717 4.856329 6.739989 19 H 6.359089 6.131896 7.327870 4.936618 7.522403 20 H 4.780522 4.678811 5.728219 3.977457 6.129942 21 H 7.750574 6.989640 7.901447 5.613511 7.670751 22 H 6.525497 5.768263 6.458837 4.802838 6.326107 23 H 7.829975 6.844772 7.525077 5.566614 7.122786 24 H 2.409164 3.796705 4.211086 4.963773 5.569653 25 H 2.483296 2.961941 2.839759 4.302886 4.118065 26 C 2.695969 3.974445 4.489137 4.988329 5.778973 27 C 2.735778 3.738880 3.856002 5.019878 5.176749 28 H 5.707706 3.880156 3.389510 3.385359 2.146414 29 H 3.051700 2.154479 1.083346 3.388378 2.136688 30 H 2.829575 2.151858 3.384897 1.084410 3.852405 31 H 3.691583 4.761281 5.153597 5.720203 6.348921 32 H 2.993849 4.589836 5.262921 5.528692 6.599618 33 H 3.149556 3.614590 3.407230 4.912983 4.595463 34 H 2.459747 2.760686 3.327084 3.466390 4.342922 35 H 2.468949 3.530670 4.546064 3.943071 5.639603 36 H 5.013337 3.393467 2.142314 3.850853 1.082797 37 H 4.886656 3.397892 3.859200 2.140243 3.385697 38 H 3.691433 4.762630 4.775295 6.070337 6.070928 39 O 4.728482 5.553002 6.865279 5.158069 7.677716 40 H 5.584099 6.294426 7.568177 5.816857 8.299975 41 O 5.772601 6.335740 7.714105 5.587698 8.353509 42 H 5.855707 6.613374 7.998392 6.002407 8.734451 6 7 8 9 10 6 C 0.000000 7 C 1.387828 0.000000 8 O 4.765481 5.967389 0.000000 9 Si 5.291149 6.599653 1.625923 0.000000 10 H 4.567498 5.640610 0.972252 2.254898 0.000000 11 C 4.849310 5.375686 3.557177 5.148624 3.031958 12 C 5.374431 5.529805 4.892410 6.153265 3.978381 13 C 4.450467 5.788272 2.950318 1.857746 3.403100 14 C 4.661047 6.013893 3.792377 2.842760 4.413600 15 C 4.256023 5.442436 3.780419 2.841052 3.908880 16 C 4.706983 5.934511 5.042814 4.142900 5.554979 17 C 4.307300 5.354991 5.035172 4.142883 5.163568 18 C 4.539350 5.613944 5.562343 4.659938 5.871606 19 H 5.220762 6.588665 3.790530 2.959552 4.578681 20 H 4.547179 5.616541 3.767924 2.962021 3.665421 21 H 5.286135 6.451816 5.826877 4.987755 6.412444 22 H 4.635751 5.470780 5.812932 4.986666 5.798140 23 H 5.017982 5.918640 6.615100 5.742833 6.896209 24 H 6.161502 6.417151 5.019707 6.166238 4.073489 25 H 5.239425 5.165608 5.594684 6.731081 4.672372 26 C 6.171372 6.512381 4.727883 6.297980 4.101113 27 C 6.092228 6.161361 5.539659 6.999820 4.746660 28 H 2.147228 1.082509 6.896945 7.413005 6.635696 29 H 3.859654 3.383383 5.933068 7.065966 5.195294 30 H 2.138728 3.381210 2.632764 3.284436 2.499684 31 H 6.811748 7.090713 5.470133 7.080012 4.964371 32 H 6.810885 7.276968 4.597949 6.096394 3.968032 33 H 5.798584 5.670941 6.031645 7.505704 5.292041 34 H 4.444872 4.821130 4.162262 5.710585 3.747258 35 H 5.160974 5.902480 2.948084 4.573006 2.672366 36 H 3.382962 2.145914 7.258588 8.130591 6.714703 37 H 1.082784 2.149539 4.949982 5.208949 4.943908 38 H 7.133713 7.137368 6.419130 7.852164 5.605409 39 O 6.203009 7.394337 2.600396 1.639495 2.729457 40 H 6.747119 7.941635 3.492957 2.256156 3.658430 41 O 6.441391 7.799572 2.616282 1.634031 3.496541 42 H 6.951373 8.278254 2.722904 2.238456 3.603140 11 12 13 14 15 11 C 0.000000 12 C 2.701691 0.000000 13 C 6.015697 6.843605 0.000000 14 C 6.703980 7.859337 1.397885 0.000000 15 C 6.440953 6.737424 1.398250 2.398289 0.000000 16 C 7.663644 8.661884 2.424753 1.387981 2.772260 17 C 7.435634 7.657456 2.426619 2.774722 1.388412 18 C 7.997341 8.573830 2.802204 2.404625 2.403143 19 H 6.728668 8.208783 2.148747 1.083576 3.382917 20 H 6.244081 6.164909 2.153268 3.386039 1.084943 21 H 8.346489 9.529269 3.403181 2.145196 3.855093 22 H 7.967181 7.845871 3.404829 3.857442 2.145874 23 H 8.886080 9.386050 3.885112 3.386331 3.385300 24 H 3.337409 1.091328 7.025926 8.158199 6.891747 25 H 3.551408 1.089475 7.177378 8.188819 6.879038 26 C 1.529360 2.454622 7.335275 8.127384 7.684880 27 C 2.445492 1.532507 7.817634 8.700314 7.903230 28 H 6.408289 6.572802 6.410068 6.471000 6.011041 29 H 3.772210 2.767315 7.080849 7.800133 6.792936 30 H 3.667016 4.579771 2.977356 3.555311 3.188941 31 H 2.180612 3.432280 8.134583 8.814774 8.579906 32 H 2.161655 2.745210 7.348216 8.236335 7.728944 33 H 2.727311 2.164431 8.131543 8.901304 8.193321 34 H 1.091383 3.229224 6.323707 6.842715 6.739874 35 H 1.089155 3.607976 5.625190 6.236216 6.266208 36 H 5.682009 5.176308 7.594520 8.006439 7.160523 37 H 5.607082 6.337143 4.074543 4.007766 3.944629 38 H 3.424589 2.182950 8.759631 9.697782 8.810505 39 O 5.726582 6.102792 2.857264 4.099044 3.215532 40 H 6.665620 6.911440 3.035057 4.222029 3.219490 41 O 6.051240 7.471746 2.780144 3.101326 4.042672 42 H 5.889690 7.480591 3.654543 3.967015 4.901086 16 17 18 19 20 16 C 0.000000 17 C 2.403866 0.000000 18 C 1.388800 1.388261 0.000000 19 H 2.141072 3.858227 3.383676 0.000000 20 H 3.857139 2.138535 3.381255 4.286035 0.000000 21 H 1.082840 3.385565 2.146095 2.463803 4.939975 22 H 3.386072 1.082723 2.146354 4.940945 2.459205 23 H 2.146555 2.146021 1.082924 4.277114 4.274294 24 H 9.032025 7.905364 8.921331 8.516434 6.195338 25 H 8.846121 7.648231 8.603592 8.648490 6.276723 26 C 9.120411 8.728907 9.397422 8.154928 7.340389 27 C 9.555985 8.836164 9.621283 8.898894 7.443049 28 H 6.170930 5.687284 5.775795 7.064391 6.281943 29 H 8.220121 7.270648 7.977199 8.267437 6.473706 30 H 4.211733 3.908644 4.368911 3.986375 3.377021 31 H 9.811115 9.601586 10.177016 8.744739 8.308576 32 H 9.325492 8.880833 9.619537 8.241909 7.305184 33 H 9.649978 9.001053 9.699595 9.108910 7.821203 34 H 7.674621 7.584448 8.019327 6.857364 6.662566 35 H 7.311356 7.338465 7.809424 6.115526 6.163283 36 H 8.023925 7.179656 7.626361 8.566268 7.087920 37 H 3.838853 3.774749 3.723037 4.586316 4.475031 38 H 10.577375 9.769767 10.613491 9.896923 8.273848 39 O 5.233404 4.573747 5.426764 4.406517 2.815766 40 H 5.233579 4.463000 5.332074 4.605056 2.821140 41 O 4.460344 5.161733 5.330601 2.677958 4.387216 42 H 5.335795 6.064884 6.245466 3.425548 5.157204 21 22 23 24 25 21 H 0.000000 22 H 4.281170 0.000000 23 H 2.472694 2.473323 0.000000 24 H 9.954205 8.065238 9.774512 0.000000 25 H 9.723498 7.700654 9.327614 1.749319 0.000000 26 C 9.838860 9.181097 10.292175 2.885964 3.412451 27 C 10.334187 9.118596 10.441118 2.167870 2.211639 28 H 6.562600 5.727967 5.887185 7.464088 6.147032 29 H 8.953300 7.342066 8.552731 3.765142 2.182786 30 H 4.988712 4.524735 5.223553 5.137509 4.833273 31 H 10.454831 10.098828 11.059704 3.890706 4.295633 32 H 10.089104 9.344056 10.568879 2.752819 3.808395 33 H 10.367762 9.266150 10.449472 3.047390 2.444075 34 H 8.268413 8.115100 8.831315 4.076948 3.850565 35 H 7.949028 7.990167 8.751597 4.055832 4.515172 36 H 8.587152 7.128757 7.915490 6.134655 4.525065 37 H 4.315109 4.209680 4.130188 7.067263 6.256620 38 H 11.378484 10.006525 11.437818 2.414528 2.702708 39 O 6.181039 5.165060 6.471021 5.844397 6.647428 40 H 6.180028 4.988800 6.328139 6.612611 7.384189 41 O 5.043266 6.119475 6.372191 7.484855 8.150022 42 H 5.861671 7.010885 7.288052 7.459543 8.257734 26 27 28 29 30 26 C 0.000000 27 C 1.527735 0.000000 28 H 7.545145 7.172303 0.000000 29 H 4.177948 3.234534 4.273877 0.000000 30 H 5.085267 5.372972 4.275441 4.290780 0.000000 31 H 1.091099 2.187667 8.074235 4.806505 5.838492 32 H 1.094028 2.155838 8.337244 4.975292 5.458374 33 H 2.148462 1.093538 6.614452 2.691785 5.442039 34 H 2.170036 2.804401 5.789664 3.452345 3.689709 35 H 2.199600 3.416169 6.908972 4.759053 3.669057 36 H 6.392520 5.617364 2.473141 2.451419 4.935186 37 H 7.013369 7.065092 2.481165 4.942424 2.453391 38 H 2.187605 1.091094 8.128308 4.016386 6.415715 39 O 6.600762 7.134008 8.252350 7.413475 4.254518 40 H 7.536797 8.012540 8.737118 8.144653 4.923960 41 O 7.187067 8.121052 8.548781 8.424151 4.505832 42 H 6.918240 7.984689 9.075948 8.632841 4.946589 31 32 33 34 35 31 H 0.000000 32 H 1.761452 0.000000 33 H 2.476443 3.050769 0.000000 34 H 2.461323 3.062709 2.641714 0.000000 35 H 2.648722 2.460110 3.779992 1.766804 0.000000 36 H 6.886122 7.263937 4.906712 5.069481 6.505379 37 H 7.632315 7.599902 6.808772 5.223627 5.750173 38 H 2.591825 2.486380 1.762488 3.824575 4.300708 39 O 7.499962 6.201883 7.801804 6.475366 5.291067 40 H 8.449849 7.125220 8.677954 7.393036 6.244313 41 O 7.812389 6.931652 8.625903 6.571078 5.249289 42 H 7.460853 6.589036 8.535138 6.463408 4.985631 36 37 38 39 40 36 H 0.000000 37 H 4.283146 0.000000 38 H 6.401451 8.121606 0.000000 39 O 8.702836 6.255517 7.837295 0.000000 40 H 9.313491 6.705107 8.696181 0.959793 0.000000 41 O 9.435663 6.205066 8.959581 2.751950 3.105514 42 H 9.808417 6.800367 8.773664 3.179237 3.643748 41 42 41 O 0.000000 42 H 0.960320 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3430942 0.1753714 0.1294090 Leave Link 202 at Thu Mar 1 03:36:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1938.5065307612 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029112506 Hartrees. Nuclear repulsion after empirical dispersion term = 1938.5036195106 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3716 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 229 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 416.341 Ang**2 GePol: Cavity volume = 519.698 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158163372 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1938.4878031734 Hartrees. Leave Link 301 at Thu Mar 1 03:36:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43211 LenP2D= 92659. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.43D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 03:36:13 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 03:36:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000118 -0.000030 0.000102 Rot= 1.000000 0.000006 0.000007 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46323987372 Leave Link 401 at Thu Mar 1 03:36:21 2018, MaxMem= 3087007744 cpu: 93.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 6.30D-15 for 1190 274. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-14 for 1940 1918. E= -1479.02702509360 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02702509360 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 1.46D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=4.62D-04 OVMax= 7.00D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.98D-06 CP: 1.00D+00 E= -1479.02704416897 Delta-E= -0.000019075374 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02704416897 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.112D+01 Coeff: -0.117D+00 0.112D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=8.93D-05 DE=-1.91D-05 OVMax= 1.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.11D+00 E= -1479.02704505147 Delta-E= -0.000000882500 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02704505147 IErMin= 3 ErrMin= 6.04D-06 ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 3.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.244D+00 0.793D+00 Coeff: -0.372D-01 0.244D+00 0.793D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=2.89D-05 DE=-8.82D-07 OVMax= 4.94D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.69D-07 CP: 1.00D+00 1.12D+00 9.50D-01 E= -1479.02704509070 Delta-E= -0.000000039225 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02704509070 IErMin= 4 ErrMin= 4.27D-06 ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 4.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.857D-01 0.418D+00 0.665D+00 Coeff: 0.252D-02-0.857D-01 0.418D+00 0.665D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=1.69D-05 DE=-3.92D-08 OVMax= 2.14D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.12D+00 1.09D+00 7.92D-01 E= -1479.02704511114 Delta-E= -0.000000020439 Rises=F Damp=F DIIS: error= 6.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02704511114 IErMin= 5 ErrMin= 6.48D-07 ErrMax= 6.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-10 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.385D-01 0.894D-01 0.200D+00 0.747D+00 Coeff: 0.253D-02-0.385D-01 0.894D-01 0.200D+00 0.747D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=2.51D-06 DE=-2.04D-08 OVMax= 7.41D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.69D-08 CP: 1.00D+00 1.12D+00 1.11D+00 8.30D-01 1.01D+00 E= -1479.02704511180 Delta-E= -0.000000000664 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02704511180 IErMin= 6 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-11 BMatP= 5.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03-0.488D-02-0.141D-01-0.127D-02 0.289D+00 0.731D+00 Coeff: 0.672D-03-0.488D-02-0.141D-01-0.127D-02 0.289D+00 0.731D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.03D-06 DE=-6.64D-10 OVMax= 3.05D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.12D+00 1.11D+00 8.41D-01 1.09D+00 CP: 9.41D-01 E= -1479.02704511186 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 9.72D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02704511186 IErMin= 7 ErrMin= 9.72D-08 ErrMax= 9.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-12 BMatP= 8.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-04 0.324D-02-0.168D-01-0.263D-01 0.116D-01 0.264D+00 Coeff-Com: 0.765D+00 Coeff: -0.765D-04 0.324D-02-0.168D-01-0.263D-01 0.116D-01 0.264D+00 Coeff: 0.765D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=4.62D-07 DE=-5.68D-11 OVMax= 1.34D-06 Error on total polarization charges = 0.00905 SCF Done: E(RM062X) = -1479.02704511 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0035 KE= 1.473813909747D+03 PE=-7.356723386704D+03 EE= 2.465394628672D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 03:48:56 2018, MaxMem= 3087007744 cpu: 8983.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 03:48:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62054870D+02 Leave Link 801 at Thu Mar 1 03:48:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 03:48:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 03:48:56 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 03:48:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 03:48:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43211 LenP2D= 92659. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 03:49:19 2018, MaxMem= 3087007744 cpu: 263.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 03:49:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 03:53:24 2018, MaxMem= 3087007744 cpu: 2934.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.75016484D-01-3.44084099D-02 2.71852813D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000038150 -0.000089144 -0.000100560 2 6 0.000089156 0.000039100 -0.000028507 3 6 0.000142294 -0.000047529 -0.000108752 4 6 0.000130898 0.000049895 0.000050342 5 6 0.000232156 -0.000154757 -0.000106985 6 6 0.000218333 -0.000062649 0.000054579 7 6 0.000265626 -0.000176899 -0.000028186 8 8 -0.000570688 0.000069863 -0.000407119 9 14 -0.000846075 0.000264930 -0.000359563 10 1 -0.000035465 -0.000007263 -0.000014439 11 6 0.000259821 -0.000112074 0.000160500 12 6 -0.000007985 0.000119686 0.000033493 13 6 -0.000153314 0.000031004 -0.000085043 14 6 -0.000150202 0.000073648 -0.000033763 15 6 0.000038769 -0.000086940 -0.000074981 16 6 0.000050470 0.000006573 0.000027264 17 6 0.000242809 -0.000157054 -0.000012824 18 6 0.000245982 -0.000114291 0.000041432 19 1 -0.000024346 0.000015156 -0.000002368 20 1 0.000002972 -0.000010200 -0.000009902 21 1 0.000004449 0.000003597 0.000005776 22 1 0.000032436 -0.000022392 -0.000001349 23 1 0.000034176 -0.000014937 0.000006120 24 1 -0.000001901 -0.000022695 -0.000011051 25 1 -0.000024732 0.000037540 -0.000014899 26 6 0.000532723 -0.000220465 0.000488061 27 6 0.000280296 0.000086817 0.000569842 28 1 0.000027737 -0.000023377 -0.000002228 29 1 0.000009291 -0.000004603 -0.000015486 30 1 0.000008592 0.000011387 0.000010002 31 1 0.000056584 -0.000012794 0.000072552 32 1 0.000065271 -0.000045514 0.000032639 33 1 0.000006244 0.000036213 0.000060738 34 1 0.000002788 0.000004706 0.000021614 35 1 0.000039615 -0.000019197 -0.000003277 36 1 0.000022110 -0.000019558 -0.000014436 37 1 0.000020835 -0.000005908 0.000010245 38 1 0.000033805 0.000001638 0.000065331 39 8 -0.000510607 0.000183686 -0.000166804 40 1 -0.000030067 0.000012229 -0.000003364 41 8 -0.000646385 0.000348409 -0.000087733 42 1 -0.000056322 0.000034164 -0.000016909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846075 RMS 0.000178197 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 03:53:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 300 Point Number: 77 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.073867 -0.368190 -1.068122 2 6 2.045668 -0.505860 0.758294 3 6 3.169910 -0.600387 1.576236 4 6 0.782924 -0.501241 1.355269 5 6 3.034140 -0.678564 2.956136 6 6 0.645706 -0.592942 2.732566 7 6 1.773272 -0.674519 3.537556 8 8 -1.027521 -0.475629 -1.727967 9 14 -2.274183 0.549123 -1.529615 10 1 -0.127655 -0.107803 -1.742765 11 6 2.107801 -2.152423 -1.620146 12 6 3.846230 -0.085358 -1.555034 13 6 -2.671281 0.998971 0.228557 14 6 -3.587485 0.251274 0.973944 15 6 -2.059794 2.095476 0.844074 16 6 -3.888062 0.590707 2.285786 17 6 -2.357810 2.440020 2.155625 18 6 -3.275992 1.688569 2.876410 19 1 -4.080719 -0.597432 0.515081 20 1 -1.339660 2.689936 0.291692 21 1 -4.605381 0.004074 2.846014 22 1 -1.876615 3.294737 2.614101 23 1 -3.515170 1.958565 3.897498 24 1 3.829129 0.596424 -2.407019 25 1 4.412277 0.411934 -0.768111 26 6 3.274649 -2.228786 -2.605833 27 6 4.421524 -1.443119 -1.972287 28 1 1.671554 -0.732884 4.613695 29 1 4.162818 -0.612600 1.143081 30 1 -0.104426 -0.421352 0.737067 31 1 3.551123 -3.262280 -2.820190 32 1 2.991566 -1.761821 -3.553833 33 1 4.777843 -1.983032 -1.090609 34 1 2.287263 -2.799156 -0.759538 35 1 1.152721 -2.431501 -2.063087 36 1 3.917651 -0.744485 3.578641 37 1 -0.343310 -0.585691 3.173264 38 1 5.267425 -1.327477 -2.651673 39 8 -1.867159 1.902967 -2.359904 40 1 -2.451723 2.661915 -2.300867 41 8 -3.605069 -0.213931 -2.092243 42 1 -3.487292 -0.787621 -2.853309 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.56892 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. Point Number 78 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 03:53:24 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.073684 -0.368521 -1.068481 2 6 0 2.046425 -0.505535 0.758025 3 6 0 3.171164 -0.600839 1.575236 4 6 0 0.784073 -0.500801 1.355735 5 6 0 3.036218 -0.679950 2.955149 6 6 0 0.647655 -0.593484 2.733066 7 6 0 1.775669 -0.676079 3.537303 8 8 0 -1.031344 -0.475151 -1.730668 9 14 0 -2.277408 0.550144 -1.530991 10 1 0 -0.131078 -0.108424 -1.744301 11 6 0 2.110134 -2.153410 -1.618717 12 6 0 3.846024 -0.084281 -1.554736 13 6 0 -2.672657 0.999244 0.227781 14 6 0 -3.588822 0.251947 0.973618 15 6 0 -2.059425 2.094711 0.843400 16 6 0 -3.887617 0.590756 2.286028 17 6 0 -2.355627 2.438603 2.155530 18 6 0 -3.273767 1.687551 2.876785 19 1 0 -4.083387 -0.595950 0.514698 20 1 0 -1.339315 2.688861 0.290648 21 1 0 -4.604917 0.004446 2.846620 22 1 0 -1.873062 3.292499 2.614094 23 1 0 -3.511530 1.957028 3.898341 24 1 0 3.828649 0.594727 -2.408927 25 1 0 4.410235 0.416561 -0.768723 26 6 0 3.279462 -2.230749 -2.601429 27 6 0 4.424024 -1.442318 -1.967171 28 1 0 1.674563 -0.735336 4.613451 29 1 0 4.163786 -0.613117 1.141409 30 1 0 -0.103634 -0.420131 0.738105 31 1 0 3.557529 -3.264453 -2.812714 32 1 0 2.998152 -1.766326 -3.551197 33 1 0 4.778969 -1.979620 -1.083330 34 1 0 2.287664 -2.798946 -0.756817 35 1 0 1.156360 -2.433626 -2.063753 36 1 0 3.920075 -0.746576 3.577090 37 1 0 -0.341084 -0.586288 3.174381 38 1 0 5.271324 -1.327359 -2.644939 39 8 0 -1.870572 1.904202 -2.361028 40 1 0 -2.454946 2.663241 -2.301235 41 8 0 -3.609360 -0.211618 -2.092833 42 1 0 -3.493220 -0.784040 -2.855095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831841 0.000000 3 C 2.871877 1.393541 0.000000 4 C 2.749076 1.396715 2.399248 0.000000 5 C 4.148863 2.416085 1.388751 2.768100 0.000000 6 C 4.066439 2.421793 2.776459 1.387171 2.400423 7 C 4.625651 2.797638 2.408894 2.402754 1.388488 8 O 3.176643 3.958179 5.348446 3.580821 6.208372 9 Si 4.471003 5.004956 6.376547 4.337089 7.062097 10 H 2.320637 3.340786 4.708142 3.256023 5.695897 11 C 1.868132 2.892828 3.706426 3.651974 4.893768 12 C 1.859684 2.960553 3.243300 4.244982 4.620571 13 C 5.106743 4.981490 6.206943 3.933369 6.545951 14 C 6.051373 5.690014 6.840072 4.453633 6.977539 15 C 5.177392 4.860717 5.929640 3.883896 6.174447 16 C 6.907246 6.224909 7.193852 4.886883 7.071202 17 C 6.155728 5.477137 6.334064 4.374641 6.279869 18 C 6.956133 6.132146 6.961889 4.854745 6.739964 19 H 6.361423 6.135306 7.331662 4.940502 7.526728 20 H 4.779475 4.678231 5.728588 3.977076 6.131374 21 H 7.750537 6.990183 7.902545 5.614199 7.672491 22 H 6.522364 5.764758 6.456123 4.799267 6.324374 23 H 7.827651 6.842271 7.523158 5.563989 7.121536 24 H 2.409262 3.796905 4.211321 4.964102 5.570105 25 H 2.483079 2.961219 2.839814 4.301619 4.117947 26 C 2.696614 3.972742 4.484738 4.987869 5.774055 27 C 2.735833 3.735938 3.850506 5.017709 5.170730 28 H 5.707732 3.880129 3.389492 3.385365 2.146424 29 H 3.051552 2.154478 1.083354 3.388365 2.136711 30 H 2.829687 2.151847 3.384929 1.084434 3.852462 31 H 3.691960 4.758702 5.147643 5.718898 6.341898 32 H 2.995393 4.589638 5.260096 5.530071 6.596530 33 H 3.148718 3.609753 3.399125 4.908680 4.586463 34 H 2.459653 2.759109 3.324262 3.464843 4.339260 35 H 2.469152 3.531598 4.545414 3.945543 5.639027 36 H 5.013324 3.393493 2.142318 3.850888 1.082799 37 H 4.886758 3.397866 3.859192 2.140271 3.385706 38 H 3.691814 4.759783 4.769527 6.068279 6.064308 39 O 4.732135 5.556815 6.869390 5.161929 7.682199 40 H 5.587464 6.297821 7.571945 5.820295 8.304178 41 O 5.776755 6.340480 7.718920 5.592719 8.358539 42 H 5.861319 6.619658 8.004712 6.008872 8.740900 6 7 8 9 10 6 C 0.000000 7 C 1.387817 0.000000 8 O 4.770531 5.972539 0.000000 9 Si 5.295854 6.604443 1.625970 0.000000 10 H 4.570397 5.643869 0.972190 2.255205 0.000000 11 C 4.848735 5.373910 3.563421 5.154360 3.036571 12 C 5.373463 5.528603 4.896167 6.156255 3.981690 13 C 4.453954 5.791999 2.950130 1.857738 3.402302 14 C 4.664562 6.017597 3.792430 2.842850 4.412816 15 C 4.257406 5.444477 3.779811 2.840940 3.907496 16 C 4.708604 5.936613 5.042648 4.142953 5.553737 17 C 4.306599 5.355198 5.034503 4.142805 5.161846 18 C 4.538868 5.614253 5.561868 4.659927 5.869963 19 H 5.225315 6.593262 3.790940 2.959719 4.578374 20 H 4.548323 5.618427 3.767166 2.961840 3.664105 21 H 5.287714 6.453839 5.826835 4.987842 6.411282 22 H 4.633468 5.469476 5.812111 4.986555 5.796240 23 H 5.016153 5.917608 6.614572 5.742825 6.894416 24 H 6.162034 6.417735 5.022371 6.169011 4.076222 25 H 5.238295 5.164945 5.597435 6.732271 4.674493 26 C 6.169594 6.508642 4.735335 6.305396 4.107397 27 C 6.088819 6.156309 5.545483 7.004952 4.751620 28 H 2.147210 1.082511 6.901991 7.417864 6.638854 29 H 3.859656 3.383397 5.937781 7.069929 5.198836 30 H 2.138774 3.381242 2.637900 3.288697 2.502051 31 H 6.808606 7.085014 5.478027 7.088050 4.970698 32 H 6.811194 7.275296 4.606332 6.105637 3.975625 33 H 5.792583 5.662974 6.036739 7.509499 5.295924 34 H 4.442182 4.817486 4.167041 5.714512 3.750246 35 H 5.162788 5.902910 2.955101 4.580119 2.676959 36 H 3.382980 2.145933 7.263782 8.135280 6.718355 37 H 1.082781 2.149516 4.954626 5.213575 4.946301 38 H 7.130206 7.131892 6.425401 7.858070 5.610962 39 O 6.207230 7.398867 2.600573 1.639497 2.730725 40 H 6.751042 7.945922 3.493093 2.256097 3.659599 41 O 6.446495 7.804659 2.616635 1.634027 3.497223 42 H 6.957780 8.284661 2.724074 2.238637 3.604763 11 12 13 14 15 11 C 0.000000 12 C 2.701611 0.000000 13 C 6.018626 6.844310 0.000000 14 C 6.707014 7.860187 1.397886 0.000000 15 C 6.441566 6.735977 1.398245 2.398289 0.000000 16 C 7.664887 8.661197 2.424742 1.387980 2.772245 17 C 7.434685 7.654508 2.426619 2.774734 1.388410 18 C 7.996806 8.571417 2.802200 2.404634 2.403136 19 H 6.733264 8.210963 2.148750 1.083574 3.382917 20 H 6.244354 6.163075 2.153267 3.386041 1.084946 21 H 8.347903 9.528809 3.403171 2.145190 3.855078 22 H 7.964952 7.841539 3.404829 3.857453 2.145876 23 H 8.884635 9.382782 3.885110 3.386337 3.385296 24 H 3.336163 1.091328 7.027292 8.159533 6.891807 25 H 3.552140 1.089492 7.176343 8.188270 6.875437 26 C 1.529390 2.454360 7.339278 8.131302 7.686362 27 C 2.445641 1.532466 7.819329 8.701981 7.902214 28 H 6.406292 6.571579 6.414140 6.475054 6.013744 29 H 3.769388 2.765834 7.083176 7.802526 6.793342 30 H 3.668737 4.579270 2.979082 3.557202 3.187575 31 H 2.180596 3.432089 8.138730 8.818827 8.581257 32 H 2.161687 2.744817 7.354395 8.242306 7.732993 33 H 2.727549 2.164468 8.131381 8.901171 8.189999 34 H 1.091378 3.230258 6.324592 6.843643 6.738380 35 H 1.089157 3.607328 5.630017 6.241368 6.268863 36 H 5.679038 5.174916 7.598018 8.009909 7.162429 37 H 5.606971 6.336279 4.078308 4.011707 3.946381 38 H 3.424707 2.182949 8.761988 9.700018 8.810162 39 O 5.732475 6.106033 2.857310 4.099048 3.215637 40 H 6.671275 6.914358 3.035161 4.221928 3.219999 41 O 6.058709 7.475862 2.780081 3.101361 4.042638 42 H 5.899269 7.486327 3.654798 3.967550 4.901208 16 17 18 19 20 16 C 0.000000 17 C 2.403864 0.000000 18 C 1.388801 1.388261 0.000000 19 H 2.141076 3.858238 3.383685 0.000000 20 H 3.857127 2.138528 3.381247 4.286037 0.000000 21 H 1.082840 3.385562 2.146093 2.463804 4.939963 22 H 3.386071 1.082722 2.146354 4.940955 2.459200 23 H 2.146555 2.146024 1.082925 4.277121 4.274289 24 H 9.032352 7.904392 8.920613 8.518545 6.195237 25 H 8.843992 7.643089 8.599363 8.649507 6.272396 26 C 9.122234 8.728444 9.397272 8.160537 7.341647 27 C 9.555442 8.832999 9.618523 8.902362 7.441805 28 H 6.173594 5.688383 5.776881 7.069172 6.284522 29 H 8.220983 7.269401 7.976328 8.270969 6.473869 30 H 4.211470 3.905499 4.366465 3.989894 3.375345 31 H 9.812746 9.600714 10.176411 8.750781 8.309746 32 H 9.329676 8.883193 9.622120 8.249211 7.309042 33 H 9.647234 8.995186 9.694185 9.110960 7.817668 34 H 7.673531 7.581151 8.016311 6.860047 6.660946 35 H 7.314997 7.339961 7.811469 6.122125 6.165345 36 H 8.025918 7.179878 7.626714 8.570668 7.089720 37 H 3.840898 3.774442 3.722840 4.591170 4.476493 38 H 10.577325 9.767157 10.611207 9.900954 8.273346 39 O 5.233425 4.573856 5.426839 4.406485 2.815903 40 H 5.233615 4.463527 5.332385 4.604740 2.821904 41 O 4.460455 5.161793 5.330720 2.677990 4.387125 42 H 5.336362 6.065139 6.245909 3.426249 5.157136 21 22 23 24 25 21 H 0.000000 22 H 4.281167 0.000000 23 H 2.472689 2.473328 0.000000 24 H 9.954609 8.063388 9.773215 0.000000 25 H 9.721806 7.693783 9.322494 1.749359 0.000000 26 C 9.840771 9.179132 10.290873 2.884784 3.412581 27 C 10.333803 9.113714 10.437088 2.167757 2.211764 28 H 6.565123 5.727698 5.886915 7.464781 6.146427 29 H 8.954289 7.339358 8.550836 3.765115 2.183936 30 H 4.988752 4.520379 5.220319 5.137762 4.831729 31 H 10.456542 10.096295 11.057745 3.889707 4.295913 32 H 10.093283 9.345119 10.570476 2.751195 3.808036 33 H 10.365247 9.258277 10.442539 3.047552 2.444713 34 H 8.267493 8.110511 8.827256 4.076901 3.852912 35 H 7.952878 7.990504 8.752920 4.053541 4.515348 36 H 8.589128 7.127548 7.914635 6.135133 4.525399 37 H 4.317020 4.207834 4.128475 7.067871 6.255303 38 H 11.378535 10.002138 11.434170 2.414835 2.702391 39 O 6.181045 5.165192 6.471108 5.847918 6.648087 40 H 6.179966 4.989490 6.328495 6.616186 7.384232 41 O 5.043413 6.119536 6.372344 7.488263 8.152410 42 H 5.862349 7.011070 7.288532 7.463902 8.261900 26 27 28 29 30 26 C 0.000000 27 C 1.527720 0.000000 28 H 7.540986 7.166865 0.000000 29 H 4.172242 3.227781 4.273904 0.000000 30 H 5.086862 5.372436 4.275470 4.290778 0.000000 31 H 1.091103 2.187677 8.067833 4.799190 5.839743 32 H 1.094022 2.155744 8.335245 4.970830 5.461816 33 H 2.148537 1.093551 6.605975 2.682395 5.439618 34 H 2.170047 2.805250 5.785686 3.449775 3.689426 35 H 2.199504 3.416087 6.909253 4.757303 3.673167 36 H 6.386490 5.610423 2.473156 2.451479 4.935245 37 H 7.012317 7.062195 2.481123 4.942424 2.453453 38 H 2.187583 1.091102 8.122279 4.009141 6.415468 39 O 6.608969 7.139767 8.257028 7.417375 4.257842 40 H 7.544846 8.017945 8.741627 8.148247 4.926808 41 O 7.196627 8.128079 8.553851 8.428721 4.510854 42 H 6.930118 7.994028 9.082265 8.638924 4.953061 31 32 33 34 35 31 H 0.000000 32 H 1.761432 0.000000 33 H 2.476587 3.050766 0.000000 34 H 2.460887 3.062623 2.642822 0.000000 35 H 2.648929 2.459670 3.780297 1.766746 0.000000 36 H 6.877553 7.259636 4.896694 5.065544 6.504104 37 H 7.630010 7.601078 6.803265 5.221158 5.752655 38 H 2.591829 2.486224 1.762521 3.825285 4.300527 39 O 7.508881 6.212388 7.805959 6.479509 5.297872 40 H 8.458665 7.135808 8.681531 7.396828 6.251079 41 O 7.823191 6.942850 8.631859 6.576785 5.258351 42 H 7.474443 6.602072 8.543868 6.471572 4.996594 36 37 38 39 40 36 H 0.000000 37 H 4.283147 0.000000 38 H 6.393499 8.118670 0.000000 39 O 8.707438 6.259603 7.844124 0.000000 40 H 9.317857 6.708966 8.702774 0.959796 0.000000 41 O 9.440689 6.210117 8.967511 2.751728 3.104983 42 H 9.814854 6.806589 8.783883 3.178637 3.642599 41 42 41 O 0.000000 42 H 0.960312 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3430470 0.1752486 0.1293349 Leave Link 202 at Thu Mar 1 03:53:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1938.2161321185 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029102718 Hartrees. Nuclear repulsion after empirical dispersion term = 1938.2132218467 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3720 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.26% GePol: Cavity surface area = 416.411 Ang**2 GePol: Cavity volume = 519.791 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158153153 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1938.1974065314 Hartrees. Leave Link 301 at Thu Mar 1 03:53:25 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43207 LenP2D= 92647. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.44D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 03:53:28 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 03:53:28 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000120 -0.000028 0.000103 Rot= 1.000000 0.000005 0.000007 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46330461517 Leave Link 401 at Thu Mar 1 03:53:36 2018, MaxMem= 3087007744 cpu: 93.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 1.02D-14 for 3608 2859. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1588. Iteration 1 A^-1*A deviation from orthogonality is 6.32D-15 for 1756 1247. E= -1479.02708522343 DIIS: error= 1.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02708522343 IErMin= 1 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.50D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=4.51D-04 OVMax= 7.17D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.98D-06 CP: 1.00D+00 E= -1479.02710481998 Delta-E= -0.000019596550 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02710481998 IErMin= 2 ErrMin= 2.66D-05 ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.112D+01 Coeff: -0.117D+00 0.112D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=8.39D-05 DE=-1.96D-05 OVMax= 2.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.11D+00 E= -1479.02710572512 Delta-E= -0.000000905146 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02710572512 IErMin= 3 ErrMin= 6.06D-06 ErrMax= 6.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 3.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.244D+00 0.793D+00 Coeff: -0.372D-01 0.244D+00 0.793D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=3.03D-05 DE=-9.05D-07 OVMax= 5.07D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 1.00D+00 1.12D+00 9.53D-01 E= -1479.02710576517 Delta-E= -0.000000040046 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02710576517 IErMin= 4 ErrMin= 4.19D-06 ErrMax= 4.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.854D-01 0.419D+00 0.664D+00 Coeff: 0.251D-02-0.854D-01 0.419D+00 0.664D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=1.54D-05 DE=-4.00D-08 OVMax= 2.19D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.12D+00 1.10D+00 7.93D-01 E= -1479.02710578608 Delta-E= -0.000000020916 Rises=F Damp=F DIIS: error= 6.65D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02710578608 IErMin= 5 ErrMin= 6.65D-07 ErrMax= 6.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 2.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.384D-01 0.893D-01 0.199D+00 0.747D+00 Coeff: 0.253D-02-0.384D-01 0.893D-01 0.199D+00 0.747D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=2.59D-06 DE=-2.09D-08 OVMax= 7.51D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 1.12D+00 1.11D+00 8.32D-01 1.01D+00 E= -1479.02710578665 Delta-E= -0.000000000563 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02710578665 IErMin= 6 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-11 BMatP= 5.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.485D-02-0.141D-01-0.156D-02 0.288D+00 0.732D+00 Coeff: 0.670D-03-0.485D-02-0.141D-01-0.156D-02 0.288D+00 0.732D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=1.05D-06 DE=-5.63D-10 OVMax= 3.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.12D+00 1.12D+00 8.43D-01 1.09D+00 CP: 9.44D-01 E= -1479.02710578676 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 9.50D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02710578676 IErMin= 7 ErrMin= 9.50D-08 ErrMax= 9.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-12 BMatP= 9.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-04 0.325D-02-0.168D-01-0.264D-01 0.106D-01 0.263D+00 Coeff-Com: 0.767D+00 Coeff: -0.783D-04 0.325D-02-0.168D-01-0.264D-01 0.106D-01 0.263D+00 Coeff: 0.767D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=4.79D-07 DE=-1.11D-10 OVMax= 1.37D-06 Error on total polarization charges = 0.00905 SCF Done: E(RM062X) = -1479.02710579 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0035 KE= 1.473812997690D+03 PE=-7.356140810617D+03 EE= 2.465103300609D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 04:06:08 2018, MaxMem= 3087007744 cpu: 8944.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 04:06:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62061350D+02 Leave Link 801 at Thu Mar 1 04:06:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 04:06:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 04:06:09 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 04:06:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 04:06:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43207 LenP2D= 92647. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 04:06:31 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 04:06:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 04:10:36 2018, MaxMem= 3087007744 cpu: 2934.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.76149173D-01-3.46732311D-02 2.72923330D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000064676 -0.000102007 -0.000104802 2 6 0.000079300 0.000032742 -0.000030337 3 6 0.000134468 -0.000052221 -0.000113499 4 6 0.000122671 0.000047416 0.000051959 5 6 0.000228128 -0.000152025 -0.000110966 6 6 0.000214012 -0.000057480 0.000057136 7 6 0.000263351 -0.000168548 -0.000028659 8 8 -0.000549580 0.000073623 -0.000390084 9 14 -0.000817630 0.000262775 -0.000349442 10 1 -0.000034344 -0.000006772 -0.000013587 11 6 0.000254487 -0.000113894 0.000151075 12 6 -0.000020493 0.000123670 0.000030723 13 6 -0.000149100 0.000033351 -0.000083659 14 6 -0.000147050 0.000074750 -0.000035000 15 6 0.000040528 -0.000084685 -0.000071917 16 6 0.000050373 0.000006304 0.000025360 17 6 0.000241413 -0.000156254 -0.000010430 18 6 0.000243745 -0.000115005 0.000041333 19 1 -0.000023871 0.000015279 -0.000002576 20 1 0.000003192 -0.000009941 -0.000009469 21 1 0.000004389 0.000003486 0.000005442 22 1 0.000032142 -0.000022401 -0.000001047 23 1 0.000033785 -0.000015098 0.000006054 24 1 -0.000003168 -0.000022708 -0.000010933 25 1 -0.000026415 0.000037654 -0.000015807 26 6 0.000529431 -0.000214459 0.000482369 27 6 0.000272118 0.000095650 0.000567045 28 1 0.000027784 -0.000022117 -0.000002175 29 1 0.000008508 -0.000005203 -0.000015882 30 1 0.000007733 0.000010948 0.000010161 31 1 0.000056417 -0.000011653 0.000072163 32 1 0.000065273 -0.000044991 0.000032680 33 1 0.000005032 0.000037272 0.000059846 34 1 0.000002195 0.000004324 0.000020418 35 1 0.000039440 -0.000019019 -0.000004145 36 1 0.000021857 -0.000019162 -0.000014972 37 1 0.000020614 -0.000005178 0.000010677 38 1 0.000033006 0.000002819 0.000065467 39 8 -0.000496432 0.000181114 -0.000164096 40 1 -0.000029341 0.000012003 -0.000003489 41 8 -0.000620075 0.000336484 -0.000082804 42 1 -0.000053217 0.000029159 -0.000020130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817630 RMS 0.000174023 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 04:10:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 300 Point Number: 78 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.073684 -0.368521 -1.068481 2 6 2.046425 -0.505535 0.758025 3 6 3.171164 -0.600839 1.575236 4 6 0.784073 -0.500801 1.355735 5 6 3.036218 -0.679950 2.955149 6 6 0.647655 -0.593484 2.733066 7 6 1.775669 -0.676079 3.537303 8 8 -1.031344 -0.475151 -1.730668 9 14 -2.277408 0.550144 -1.530991 10 1 -0.131078 -0.108424 -1.744301 11 6 2.110134 -2.153410 -1.618717 12 6 3.846024 -0.084281 -1.554736 13 6 -2.672657 0.999244 0.227781 14 6 -3.588822 0.251947 0.973618 15 6 -2.059425 2.094711 0.843400 16 6 -3.887617 0.590756 2.286028 17 6 -2.355627 2.438603 2.155530 18 6 -3.273767 1.687551 2.876785 19 1 -4.083387 -0.595950 0.514698 20 1 -1.339315 2.688861 0.290648 21 1 -4.604917 0.004446 2.846620 22 1 -1.873062 3.292499 2.614094 23 1 -3.511530 1.957028 3.898341 24 1 3.828649 0.594727 -2.408927 25 1 4.410235 0.416561 -0.768723 26 6 3.279462 -2.230749 -2.601429 27 6 4.424024 -1.442318 -1.967171 28 1 1.674563 -0.735336 4.613451 29 1 4.163786 -0.613117 1.141409 30 1 -0.103634 -0.420131 0.738105 31 1 3.557529 -3.264453 -2.812714 32 1 2.998152 -1.766326 -3.551197 33 1 4.778969 -1.979620 -1.083330 34 1 2.287664 -2.798946 -0.756817 35 1 1.156360 -2.433626 -2.063753 36 1 3.920075 -0.746576 3.577090 37 1 -0.341084 -0.586288 3.174381 38 1 5.271324 -1.327359 -2.644939 39 8 -1.870572 1.904202 -2.361028 40 1 -2.454946 2.663241 -2.301235 41 8 -3.609360 -0.211618 -2.092833 42 1 -3.493220 -0.784040 -2.855095 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.68043 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. Point Number 79 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 04:10:37 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.073406 -0.368903 -1.068861 2 6 0 2.047110 -0.505260 0.757734 3 6 0 3.172373 -0.601341 1.574176 4 6 0 0.785171 -0.500376 1.356223 5 6 0 3.038300 -0.681338 2.954108 6 6 0 0.649603 -0.593989 2.733597 7 6 0 1.778094 -0.677594 3.537041 8 8 0 -1.035104 -0.474639 -1.733309 9 14 0 -2.280588 0.551176 -1.532356 10 1 0 -0.134440 -0.109004 -1.745778 11 6 0 2.112466 -2.154430 -1.617342 12 6 0 3.845697 -0.083147 -1.554456 13 6 0 -2.674022 0.999542 0.227001 14 6 0 -3.590156 0.252644 0.973275 15 6 0 -2.059032 2.093950 0.842740 16 6 0 -3.887165 0.590802 2.286257 17 6 0 -2.353414 2.437165 2.155454 18 6 0 -3.271518 1.686509 2.877167 19 1 0 -4.086061 -0.594429 0.514283 20 1 0 -1.338940 2.687793 0.289629 21 1 0 -4.604451 0.004814 2.847203 22 1 0 -1.869467 3.290221 2.614121 23 1 0 -3.507858 1.955446 3.899196 24 1 0 3.828017 0.593022 -2.410890 25 1 0 4.408016 0.421328 -0.769386 26 6 0 3.284342 -2.232695 -2.596990 27 6 0 4.426501 -1.441422 -1.961980 28 1 0 1.677637 -0.737702 4.613204 29 1 0 4.164694 -0.613712 1.139643 30 1 0 -0.102912 -0.418931 0.739195 31 1 0 3.564063 -3.266590 -2.805149 32 1 0 3.004854 -1.770855 -3.548545 33 1 0 4.780031 -1.976057 -1.075941 34 1 0 2.288013 -2.798782 -0.754157 35 1 0 1.160046 -2.435804 -2.064548 36 1 0 3.922525 -0.748667 3.575453 37 1 0 -0.338842 -0.586820 3.175566 38 1 0 5.275237 -1.327117 -2.638072 39 8 0 -1.873957 1.905444 -2.362156 40 1 0 -2.458152 2.664565 -2.301621 41 8 0 -3.613560 -0.209358 -2.093426 42 1 0 -3.499010 -0.780550 -2.856854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831867 0.000000 3 C 2.871829 1.393566 0.000000 4 C 2.749158 1.396676 2.399256 0.000000 5 C 4.148845 2.416096 1.388735 2.768136 0.000000 6 C 4.066518 2.421763 2.776451 1.387192 2.400444 7 C 4.625671 2.797609 2.408872 2.402762 1.388504 8 O 3.180488 3.963114 5.353351 3.585983 6.213471 9 Si 4.474219 5.008946 6.380723 4.341490 7.066684 10 H 2.323865 3.344212 4.711635 3.259029 5.699366 11 C 1.868278 2.892234 3.704224 3.652355 4.891352 12 C 1.859698 2.959615 3.241949 4.244168 4.619185 13 C 5.107834 4.983491 6.209512 3.935849 6.549282 14 C 6.052486 5.692069 6.842673 4.456139 6.980864 15 C 5.176573 4.860403 5.930193 3.883772 6.175993 16 C 6.906972 6.225219 7.194813 4.887367 7.072937 17 C 6.153614 5.475043 6.332829 4.372486 6.279609 18 C 6.954428 6.130551 6.961018 4.853088 6.739913 19 H 6.363666 6.138649 7.335413 4.944352 7.531058 20 H 4.778388 4.677611 5.728910 3.976668 6.132758 21 H 7.750420 6.990660 7.903608 5.614825 7.674235 22 H 6.519187 5.761200 6.453363 4.795627 6.322583 23 H 7.825261 6.839702 7.521194 5.561283 7.120254 24 H 2.409356 3.797108 4.211546 4.964431 5.570533 25 H 2.482851 2.960496 2.839886 4.300321 4.117815 26 C 2.697270 3.971013 4.480232 4.987452 5.769049 27 C 2.735875 3.732927 3.844863 5.015508 5.164566 28 H 5.707759 3.880102 3.389472 3.385372 2.146435 29 H 3.051378 2.154479 1.083363 3.388352 2.136731 30 H 2.829829 2.151834 3.384960 1.084457 3.852520 31 H 3.692336 4.756073 5.141543 5.717622 6.334745 32 H 2.996982 4.589450 5.257196 5.531534 6.593381 33 H 3.147827 3.604784 3.390801 4.904281 4.577250 34 H 2.459555 2.757552 3.321442 3.463367 4.335635 35 H 2.469352 3.532585 4.544780 3.948176 5.638519 36 H 5.013294 3.393519 2.142322 3.850925 1.082801 37 H 4.886879 3.397841 3.859182 2.140300 3.385715 38 H 3.692197 4.756864 4.763593 6.066184 6.057507 39 O 4.735709 5.560573 6.873437 5.165779 7.686636 40 H 5.590764 6.301177 7.575669 5.823729 8.308354 41 O 5.780724 6.345065 7.723590 5.597643 8.363469 42 H 5.866702 6.625743 8.010836 6.015208 8.747202 6 7 8 9 10 6 C 0.000000 7 C 1.387806 0.000000 8 O 4.775535 5.977613 0.000000 9 Si 5.300545 6.609203 1.626011 0.000000 10 H 4.573264 5.647057 0.972132 2.255513 0.000000 11 C 4.848259 5.372198 3.569641 5.160082 3.041192 12 C 5.372465 5.527358 4.899742 6.159077 3.984817 13 C 4.457448 5.795730 2.949929 1.857730 3.401501 14 C 4.668091 6.021325 3.792471 2.842935 4.412031 15 C 4.258763 5.446490 3.779168 2.840831 3.906084 16 C 4.710213 5.938725 5.042453 4.143003 5.552476 17 C 4.305840 5.355358 5.033789 4.142729 5.160081 18 C 4.538334 5.614535 5.561349 4.659917 5.868284 19 H 5.229901 6.597901 3.791354 2.959878 4.578081 20 H 4.549437 5.620268 3.766374 2.961666 3.662755 21 H 5.289287 6.455884 5.826767 4.987924 6.410104 22 H 4.631099 5.468093 5.811238 4.986448 5.794288 23 H 5.014252 5.916532 6.613996 5.742816 6.892579 24 H 6.162553 6.418296 5.024834 6.171598 4.078759 25 H 5.237121 5.164245 5.599951 6.733231 4.676376 26 C 6.167849 6.504879 4.742817 6.312831 4.113720 27 C 6.085355 6.151155 5.551223 7.009998 4.756497 28 H 2.147191 1.082512 6.906982 7.422713 6.641953 29 H 3.859657 3.383409 5.942314 7.073769 5.202205 30 H 2.138823 3.381276 2.642984 3.292921 2.504424 31 H 6.805482 7.079262 5.485997 7.096146 4.977102 32 H 6.811574 7.273630 4.614815 6.114961 3.983326 33 H 5.786461 5.654842 6.041703 7.513160 5.299679 34 H 4.439587 4.813921 4.171748 5.718385 3.753198 35 H 5.164788 5.903480 2.962190 4.587292 2.681662 36 H 3.382997 2.145953 7.268847 8.139897 6.721878 37 H 1.082779 2.149493 4.959276 5.218232 4.948708 38 H 7.126626 7.126282 6.431619 7.863911 5.616457 39 O 6.211459 7.403383 2.600754 1.639499 2.732003 40 H 6.754979 7.950207 3.493229 2.256039 3.660776 41 O 6.451562 7.809695 2.616963 1.634021 3.497886 42 H 6.964118 8.290978 2.725210 2.238826 3.606355 11 12 13 14 15 11 C 0.000000 12 C 2.701530 0.000000 13 C 6.021595 6.844892 0.000000 14 C 6.710082 7.860923 1.397886 0.000000 15 C 6.442215 6.734399 1.398240 2.398289 0.000000 16 C 7.666157 8.660395 2.424731 1.387979 2.772232 17 C 7.433762 7.651431 2.426619 2.774745 1.388408 18 C 7.996293 8.568881 2.802197 2.404642 2.403129 19 H 6.737890 8.213032 2.148751 1.083572 3.382916 20 H 6.244667 6.161106 2.153266 3.386044 1.084948 21 H 8.349339 9.528240 3.403160 2.145185 3.855065 22 H 7.962744 7.837075 3.404829 3.857463 2.145877 23 H 8.883204 9.379391 3.885107 3.386343 3.385293 24 H 3.334865 1.091327 7.028529 8.160743 6.891751 25 H 3.552902 1.089510 7.175121 8.187556 6.871631 26 C 1.529421 2.454089 7.343322 8.135259 7.687863 27 C 2.445795 1.532423 7.820956 8.703584 7.901104 28 H 6.404366 6.570309 6.418234 6.479160 6.016423 29 H 3.766486 2.764313 7.085446 7.804868 6.793700 30 H 3.670575 4.578766 2.980774 3.559028 3.186174 31 H 2.180578 3.431889 8.142943 8.822945 8.582639 32 H 2.161720 2.744407 7.360672 8.248369 7.737122 33 H 2.727790 2.164501 8.131098 8.900923 8.186518 34 H 1.091373 3.231336 6.325482 6.844567 6.736892 35 H 1.089159 3.606649 5.634969 6.246643 6.271640 36 H 5.676055 5.173470 7.601500 8.013385 7.164302 37 H 5.606984 6.335390 4.082112 4.015698 3.948121 38 H 3.424830 2.182949 8.764285 9.702200 8.809725 39 O 5.738370 6.109118 2.857358 4.099047 3.215765 40 H 6.676938 6.917130 3.035265 4.221818 3.220544 41 O 6.066080 7.479769 2.780028 3.101395 4.042630 42 H 5.908688 7.491818 3.655064 3.968084 4.901356 16 17 18 19 20 16 C 0.000000 17 C 2.403863 0.000000 18 C 1.388801 1.388261 0.000000 19 H 2.141081 3.858247 3.383693 0.000000 20 H 3.857116 2.138522 3.381240 4.286038 0.000000 21 H 1.082840 3.385560 2.146091 2.463805 4.939952 22 H 3.386069 1.082721 2.146354 4.940964 2.459195 23 H 2.146555 2.146026 1.082925 4.277128 4.274285 24 H 9.032565 7.903319 8.919790 8.520522 6.195023 25 H 8.841702 7.637750 8.594956 8.650371 6.267844 26 C 9.124075 8.727979 9.397119 8.166197 7.342922 27 C 9.554815 8.829719 9.615653 8.905784 7.440461 28 H 6.176296 5.689436 5.777954 7.074030 6.287055 29 H 8.221802 7.268113 7.975416 8.274444 6.473983 30 H 4.211121 3.902286 4.363928 3.993353 3.373664 31 H 9.814413 9.599841 10.175809 8.756910 8.310943 32 H 9.333932 8.885611 9.624760 8.256612 7.312980 33 H 9.644347 8.989132 9.688596 9.112920 7.813967 34 H 7.672433 7.577851 8.013285 6.862721 6.659338 35 H 7.318756 7.341570 7.813628 6.128840 6.167522 36 H 8.027918 7.180066 7.627054 8.575081 7.091468 37 H 3.842950 3.774071 3.722587 4.596101 4.477936 38 H 10.577195 9.764427 10.608809 9.904952 8.272743 39 O 5.233453 4.573992 5.426934 4.406435 2.816074 40 H 5.233661 4.464102 5.332730 4.604395 2.822721 41 O 4.460577 5.161883 5.330863 2.678000 4.387064 42 H 5.336934 6.065420 6.246370 3.426927 5.157098 21 22 23 24 25 21 H 0.000000 22 H 4.281165 0.000000 23 H 2.472686 2.473332 0.000000 24 H 9.954900 8.061447 9.771819 0.000000 25 H 9.719967 7.686706 9.317201 1.749403 0.000000 26 C 9.842700 9.177147 10.289555 2.883556 3.412714 27 C 10.333341 9.108697 10.432936 2.167641 2.211891 28 H 6.567703 5.727342 5.886613 7.465444 6.145779 29 H 8.955236 7.336613 8.548905 3.765082 2.185156 30 H 4.988699 4.515958 5.216986 5.138023 4.830147 31 H 10.458289 10.093736 11.055767 3.888665 4.296199 32 H 10.097531 9.346227 10.572115 2.749504 3.807658 33 H 10.362597 9.250193 10.435412 3.047718 2.445369 34 H 8.266560 8.105918 8.823180 4.076850 3.855354 35 H 7.956843 7.990949 8.754351 4.051149 4.515524 36 H 8.591124 7.126286 7.913763 6.135581 4.525729 37 H 4.318944 4.205886 4.126672 7.068466 6.253932 38 H 11.378511 9.997607 11.430392 2.415159 2.702058 39 O 6.181052 5.165361 6.471218 5.851268 6.648511 40 H 6.179909 4.990243 6.328892 6.619603 7.384044 41 O 5.043565 6.119634 6.372525 7.491439 8.154540 42 H 5.863025 7.011288 7.289031 7.467992 8.265778 26 27 28 29 30 26 C 0.000000 27 C 1.527703 0.000000 28 H 7.536803 7.161321 0.000000 29 H 4.166359 3.220824 4.273928 0.000000 30 H 5.088551 5.371909 4.275502 4.290776 0.000000 31 H 1.091106 2.187686 8.061380 4.791649 5.841082 32 H 1.094015 2.155643 8.333251 4.966218 5.465403 33 H 2.148613 1.093564 6.597329 2.672720 5.437140 34 H 2.170059 2.806135 5.781797 3.447164 3.689216 35 H 2.199404 3.415998 6.909691 4.755499 3.677474 36 H 6.380334 5.603308 2.473170 2.451536 4.935305 37 H 7.011331 7.059264 2.481080 4.942423 2.453518 38 H 2.187561 1.091109 8.116104 4.001672 6.415233 39 O 6.617205 7.145448 8.261700 7.421190 4.261185 40 H 7.552922 8.023274 8.746141 8.151779 4.929672 41 O 7.206144 8.134976 8.558902 8.433118 4.515785 42 H 6.941910 8.003204 9.088524 8.644778 4.959417 31 32 33 34 35 31 H 0.000000 32 H 1.761413 0.000000 33 H 2.476734 3.050759 0.000000 34 H 2.460430 3.062532 2.643970 0.000000 35 H 2.649150 2.459212 3.780609 1.766688 0.000000 36 H 6.868807 7.255229 4.886437 5.061633 6.502871 37 H 7.627764 7.602362 6.797658 5.218799 5.755363 38 H 2.591831 2.486062 1.762556 3.826022 4.300339 39 O 7.517862 6.222982 7.809991 6.483626 5.304733 40 H 8.467539 7.146483 8.684985 7.400601 6.257901 41 O 7.833996 6.954067 8.637643 6.582349 5.267372 42 H 7.487995 6.615088 8.552392 6.479524 5.007436 36 37 38 39 40 36 H 0.000000 37 H 4.283148 0.000000 38 H 6.385321 8.115682 0.000000 39 O 8.711987 6.263730 7.850896 0.000000 40 H 9.322189 6.712865 8.709307 0.959798 0.000000 41 O 9.445614 6.215186 8.975341 2.751513 3.104473 42 H 9.821139 6.812803 8.793976 3.178064 3.641496 41 42 41 O 0.000000 42 H 0.960314 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3430043 0.1751286 0.1292629 Leave Link 202 at Thu Mar 1 04:10:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1937.9357630043 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029093210 Hartrees. Nuclear repulsion after empirical dispersion term = 1937.9328536833 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3715 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 416.480 Ang**2 GePol: Cavity volume = 519.882 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158144145 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1937.9170392688 Hartrees. Leave Link 301 at Thu Mar 1 04:10:38 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43204 LenP2D= 92641. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.44D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 04:10:40 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 04:10:41 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000121 -0.000027 0.000104 Rot= 1.000000 0.000005 0.000007 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46336845520 Leave Link 401 at Thu Mar 1 04:10:49 2018, MaxMem= 3087007744 cpu: 93.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2837. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 3626 2954. Iteration 1 A^-1*A deviation from unit magnitude is 2.85D-14 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 8.79D-15 for 2363 1660. E= -1479.02714412415 DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02714412415 IErMin= 1 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.53D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=4.39D-04 OVMax= 7.32D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.98D-06 CP: 1.00D+00 E= -1479.02716426754 Delta-E= -0.000020143391 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02716426754 IErMin= 2 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.112D+01 Coeff: -0.117D+00 0.112D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=8.14D-05 DE=-2.01D-05 OVMax= 2.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.11D+00 E= -1479.02716519631 Delta-E= -0.000000928776 Rises=F Damp=F DIIS: error= 6.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02716519631 IErMin= 3 ErrMin= 6.19D-06 ErrMax= 6.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-08 BMatP= 3.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-01 0.248D+00 0.790D+00 Coeff: -0.376D-01 0.248D+00 0.790D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=5.08D-07 MaxDP=3.14D-05 DE=-9.29D-07 OVMax= 5.17D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.81D-07 CP: 1.00D+00 1.12D+00 9.51D-01 E= -1479.02716523770 Delta-E= -0.000000041389 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02716523770 IErMin= 4 ErrMin= 4.20D-06 ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 5.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.850D-01 0.416D+00 0.666D+00 Coeff: 0.250D-02-0.850D-01 0.416D+00 0.666D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=1.50D-05 DE=-4.14D-08 OVMax= 2.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.12D+00 1.10D+00 7.96D-01 E= -1479.02716525907 Delta-E= -0.000000021364 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02716525907 IErMin= 5 ErrMin= 6.81D-07 ErrMax= 6.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-10 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.383D-01 0.887D-01 0.199D+00 0.748D+00 Coeff: 0.252D-02-0.383D-01 0.887D-01 0.199D+00 0.748D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=2.64D-06 DE=-2.14D-08 OVMax= 7.59D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 1.13D+00 1.11D+00 8.34D-01 1.02D+00 E= -1479.02716525987 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02716525987 IErMin= 6 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-11 BMatP= 5.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03-0.488D-02-0.140D-01-0.172D-02 0.289D+00 0.731D+00 Coeff: 0.672D-03-0.488D-02-0.140D-01-0.172D-02 0.289D+00 0.731D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.08D-06 DE=-8.00D-10 OVMax= 3.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.13D+00 1.12D+00 8.46D-01 1.09D+00 CP: 9.45D-01 E= -1479.02716526009 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02716526009 IErMin= 7 ErrMin= 9.31D-08 ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-12 BMatP= 9.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.799D-04 0.327D-02-0.167D-01-0.265D-01 0.981D-02 0.262D+00 Coeff-Com: 0.768D+00 Coeff: -0.799D-04 0.327D-02-0.167D-01-0.265D-01 0.981D-02 0.262D+00 Coeff: 0.768D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.02D-09 MaxDP=4.99D-07 DE=-2.20D-10 OVMax= 1.41D-06 Error on total polarization charges = 0.00905 SCF Done: E(RM062X) = -1479.02716526 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0035 KE= 1.473812129651D+03 PE=-7.355578416904D+03 EE= 2.464822082724D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 04:23:26 2018, MaxMem= 3087007744 cpu: 9020.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 04:23:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62057522D+02 Leave Link 801 at Thu Mar 1 04:23:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 04:23:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 04:23:27 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 04:23:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 04:23:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43204 LenP2D= 92641. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 04:23:49 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 04:23:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 04:27:55 2018, MaxMem= 3087007744 cpu: 2939.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.77361442D-01-3.49387113D-02 2.74001409D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000089322 -0.000114168 -0.000108812 2 6 0.000070140 0.000026641 -0.000032018 3 6 0.000127073 -0.000056645 -0.000117902 4 6 0.000115037 0.000044950 0.000053161 5 6 0.000224179 -0.000149331 -0.000114526 6 6 0.000209814 -0.000052568 0.000059352 7 6 0.000261005 -0.000160519 -0.000029159 8 8 -0.000529769 0.000076687 -0.000373985 9 14 -0.000790248 0.000260080 -0.000339833 10 1 -0.000033197 -0.000006326 -0.000012795 11 6 0.000249637 -0.000115390 0.000142027 12 6 -0.000032149 0.000127342 0.000028358 13 6 -0.000145011 0.000035407 -0.000082180 14 6 -0.000143993 0.000075764 -0.000036094 15 6 0.000042161 -0.000082564 -0.000069011 16 6 0.000050089 0.000006129 0.000023586 17 6 0.000239810 -0.000155366 -0.000008174 18 6 0.000241362 -0.000115448 0.000041160 19 1 -0.000023427 0.000015352 -0.000002787 20 1 0.000003409 -0.000009713 -0.000009061 21 1 0.000004309 0.000003391 0.000005142 22 1 0.000031856 -0.000022360 -0.000000749 23 1 0.000033383 -0.000015209 0.000006028 24 1 -0.000004351 -0.000022639 -0.000010973 25 1 -0.000027878 0.000037769 -0.000016504 26 6 0.000526138 -0.000208406 0.000476725 27 6 0.000264252 0.000104116 0.000563935 28 1 0.000027804 -0.000020924 -0.000002084 29 1 0.000007840 -0.000005741 -0.000016098 30 1 0.000006982 0.000010483 0.000010302 31 1 0.000056297 -0.000010711 0.000071814 32 1 0.000065207 -0.000044389 0.000032513 33 1 0.000003891 0.000038191 0.000059026 34 1 0.000001656 0.000003930 0.000019318 35 1 0.000039283 -0.000019050 -0.000005098 36 1 0.000021613 -0.000018779 -0.000015441 37 1 0.000020390 -0.000004484 0.000011051 38 1 0.000032289 0.000003929 0.000065547 39 8 -0.000482529 0.000178337 -0.000161424 40 1 -0.000028641 0.000011792 -0.000003571 41 8 -0.000595609 0.000319560 -0.000086350 42 1 -0.000050781 0.000030880 -0.000014415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790248 RMS 0.000170057 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 04:27:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 300 Point Number: 79 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.073406 -0.368903 -1.068861 2 6 2.047110 -0.505260 0.757734 3 6 3.172373 -0.601341 1.574176 4 6 0.785171 -0.500376 1.356223 5 6 3.038300 -0.681338 2.954108 6 6 0.649603 -0.593989 2.733597 7 6 1.778094 -0.677594 3.537041 8 8 -1.035104 -0.474639 -1.733309 9 14 -2.280588 0.551176 -1.532356 10 1 -0.134440 -0.109004 -1.745778 11 6 2.112466 -2.154430 -1.617342 12 6 3.845697 -0.083147 -1.554456 13 6 -2.674022 0.999542 0.227001 14 6 -3.590156 0.252644 0.973275 15 6 -2.059032 2.093950 0.842740 16 6 -3.887165 0.590802 2.286257 17 6 -2.353414 2.437165 2.155454 18 6 -3.271518 1.686509 2.877167 19 1 -4.086061 -0.594429 0.514283 20 1 -1.338940 2.687793 0.289629 21 1 -4.604451 0.004814 2.847203 22 1 -1.869467 3.290221 2.614121 23 1 -3.507858 1.955446 3.899196 24 1 3.828017 0.593022 -2.410890 25 1 4.408016 0.421328 -0.769386 26 6 3.284342 -2.232695 -2.596990 27 6 4.426501 -1.441422 -1.961980 28 1 1.677637 -0.737702 4.613204 29 1 4.164694 -0.613712 1.139643 30 1 -0.102912 -0.418931 0.739195 31 1 3.564063 -3.266590 -2.805149 32 1 3.004854 -1.770855 -3.548545 33 1 4.780031 -1.976057 -1.075941 34 1 2.288013 -2.798782 -0.754157 35 1 1.160046 -2.435804 -2.064548 36 1 3.922525 -0.748667 3.575453 37 1 -0.338842 -0.586820 3.175566 38 1 5.275237 -1.327117 -2.638072 39 8 -1.873957 1.905444 -2.362156 40 1 -2.458152 2.664565 -2.301621 41 8 -3.613560 -0.209358 -2.093426 42 1 -3.499010 -0.780550 -2.856854 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.79195 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. Point Number 80 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 04:27:55 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.073037 -0.369335 -1.069263 2 6 0 2.047726 -0.505035 0.757421 3 6 0 3.173538 -0.601893 1.573059 4 6 0 0.786221 -0.499966 1.356732 5 6 0 3.040386 -0.682728 2.953014 6 6 0 0.651549 -0.594461 2.734156 7 6 0 1.780543 -0.679066 3.536769 8 8 0 -1.038805 -0.474099 -1.735891 9 14 0 -2.283723 0.552218 -1.533708 10 1 0 -0.137744 -0.109550 -1.747201 11 6 0 2.114797 -2.155483 -1.616023 12 6 0 3.845256 -0.081957 -1.554194 13 6 0 -2.675375 0.999865 0.226220 14 6 0 -3.591489 0.253364 0.972917 15 6 0 -2.058616 2.093196 0.842095 16 6 0 -3.886708 0.590848 2.286475 17 6 0 -2.351174 2.435708 2.155398 18 6 0 -3.269249 1.685443 2.877556 19 1 0 -4.088741 -0.592870 0.513837 20 1 0 -1.338534 2.686731 0.288637 21 1 0 -4.603986 0.005179 2.847763 22 1 0 -1.865832 3.287907 2.614183 23 1 0 -3.504159 1.953822 3.900062 24 1 0 3.827239 0.591311 -2.412903 25 1 0 4.405623 0.426229 -0.770098 26 6 0 3.289285 -2.234622 -2.592518 27 6 0 4.428954 -1.440431 -1.956719 28 1 0 1.680772 -0.739984 4.612953 29 1 0 4.165546 -0.614383 1.137791 30 1 0 -0.102254 -0.417756 0.740331 31 1 0 3.570724 -3.268691 -2.797498 32 1 0 3.011669 -1.775407 -3.545882 33 1 0 4.781026 -1.972349 -1.068451 34 1 0 2.288315 -2.798661 -0.751560 35 1 0 1.163781 -2.438036 -2.065470 36 1 0 3.924999 -0.750757 3.573734 37 1 0 -0.336584 -0.587286 3.176813 38 1 0 5.279163 -1.326753 -2.631076 39 8 0 -1.877312 1.906691 -2.363285 40 1 0 -2.461337 2.665887 -2.302027 41 8 0 -3.617674 -0.207147 -2.094029 42 1 0 -3.504598 -0.777237 -2.858477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831893 0.000000 3 C 2.871768 1.393592 0.000000 4 C 2.749257 1.396637 2.399265 0.000000 5 C 4.148818 2.416108 1.388719 2.768172 0.000000 6 C 4.066609 2.421733 2.776442 1.387214 2.400465 7 C 4.625691 2.797579 2.408848 2.402772 1.388520 8 O 3.184168 3.967901 5.358107 3.591059 6.218453 9 Si 4.477313 5.012835 6.384801 4.345837 7.071203 10 H 2.326938 3.347510 4.714988 3.261983 5.702724 11 C 1.868426 2.891662 3.702001 3.652824 4.888948 12 C 1.859705 2.958661 3.240563 4.243338 4.617755 13 C 5.108855 4.985437 6.212036 3.938299 6.552591 14 C 6.053520 5.694064 6.845234 4.458606 6.984184 15 C 5.175703 4.860043 5.930704 3.883611 6.177504 16 C 6.906626 6.225470 7.195739 4.887797 7.074666 17 C 6.151451 5.472900 6.331554 4.370274 6.279311 18 C 6.952662 6.128898 6.960109 4.851366 6.739838 19 H 6.365821 6.141927 7.339123 4.948166 7.535390 20 H 4.777263 4.676953 5.729187 3.976236 6.134094 21 H 7.750225 6.991075 7.904638 5.615396 7.675983 22 H 6.515971 5.757597 6.450561 4.791926 6.320738 23 H 7.822810 6.837075 7.519193 5.558504 7.118944 24 H 2.409446 3.797314 4.211763 4.964758 5.570940 25 H 2.482615 2.959771 2.839974 4.298990 4.117672 26 C 2.697937 3.969261 4.475627 4.987077 5.763961 27 C 2.735904 3.729848 3.839081 5.013276 5.158266 28 H 5.707787 3.880074 3.389451 3.385380 2.146445 29 H 3.051185 2.154483 1.083371 3.388343 2.136748 30 H 2.829994 2.151819 3.384990 1.084480 3.852579 31 H 3.692713 4.753395 5.135303 5.716373 6.327468 32 H 2.998617 4.589275 5.254226 5.533081 6.590176 33 H 3.146882 3.599687 3.382269 4.899785 4.567837 34 H 2.459453 2.756016 3.318624 3.461962 4.332049 35 H 2.469554 3.533634 4.544165 3.950966 5.638079 36 H 5.013250 3.393545 2.142325 3.850964 1.082802 37 H 4.887017 3.397817 3.859171 2.140329 3.385723 38 H 3.692581 4.753874 4.757502 6.064052 6.050533 39 O 4.739202 5.564275 6.877418 5.169616 7.691026 40 H 5.593999 6.304492 7.579346 5.827158 8.312498 41 O 5.784517 6.349509 7.728125 5.602480 8.368308 42 H 5.871770 6.631525 8.016655 6.021295 8.753238 6 7 8 9 10 6 C 0.000000 7 C 1.387794 0.000000 8 O 4.780492 5.982615 0.000000 9 Si 5.305220 6.613929 1.626047 0.000000 10 H 4.576099 5.650178 0.972077 2.255824 0.000000 11 C 4.847880 5.370549 3.575839 5.165792 3.045815 12 C 5.371440 5.526073 4.903145 6.161735 3.987769 13 C 4.460946 5.799461 2.949715 1.857721 3.400700 14 C 4.671632 6.025072 3.792498 2.843015 4.411247 15 C 4.260092 5.448471 3.778496 2.840726 3.904650 16 C 4.711810 5.940845 5.042231 4.143048 5.551200 17 C 4.305023 5.355472 5.033034 4.142655 5.158283 18 C 4.537751 5.614789 5.560791 4.659904 5.866574 19 H 5.234517 6.602578 3.791767 2.960026 4.577801 20 H 4.550518 5.622063 3.765554 2.961498 3.661382 21 H 5.290853 6.457951 5.826673 4.988002 6.408914 22 H 4.628648 5.466634 5.810320 4.986345 5.792294 23 H 5.012284 5.915417 6.613376 5.742805 6.890706 24 H 6.163057 6.418833 5.027109 6.174007 4.081110 25 H 5.235903 5.163509 5.602244 6.733968 4.678031 26 C 6.166137 6.501094 4.750327 6.320283 4.120076 27 C 6.081838 6.145906 5.556882 7.014957 4.761289 28 H 2.147173 1.082514 6.911918 7.427546 6.644998 29 H 3.859657 3.383419 5.946679 7.077496 5.205415 30 H 2.138875 3.381313 2.648014 3.297106 2.506803 31 H 6.802374 7.073461 5.494042 7.104299 4.983576 32 H 6.812024 7.271972 4.623397 6.124366 3.991132 33 H 5.780223 5.646551 6.046541 7.516688 5.303303 34 H 4.437085 4.810435 4.176388 5.722209 3.756112 35 H 5.166969 5.904190 2.969352 4.594526 2.686468 36 H 3.383015 2.145972 7.273789 8.144442 6.725279 37 H 1.082776 2.149469 4.963928 5.222914 4.951129 38 H 7.122976 7.120545 6.437786 7.869689 5.621895 39 O 6.215690 7.407879 2.600938 1.639502 2.733291 40 H 6.758925 7.954482 3.493368 2.255982 3.661962 41 O 6.456597 7.814687 2.617268 1.634019 3.498531 42 H 6.970260 8.297080 2.726212 2.238972 3.607831 11 12 13 14 15 11 C 0.000000 12 C 2.701447 0.000000 13 C 6.024602 6.845352 0.000000 14 C 6.713185 7.861546 1.397886 0.000000 15 C 6.442902 6.732696 1.398236 2.398290 0.000000 16 C 7.667456 8.659484 2.424721 1.387979 2.772219 17 C 7.432869 7.648232 2.426618 2.774756 1.388406 18 C 7.995806 8.566229 2.802192 2.404649 2.403122 19 H 6.742547 8.214991 2.148752 1.083571 3.382914 20 H 6.245019 6.159005 2.153266 3.386048 1.084951 21 H 8.350802 9.527566 3.403150 2.145180 3.855052 22 H 7.960562 7.832489 3.404829 3.857473 2.145879 23 H 8.881793 9.375884 3.885103 3.386349 3.385289 24 H 3.333519 1.091328 7.029642 8.161832 6.891586 25 H 3.553689 1.089528 7.173719 8.186684 6.867629 26 C 1.529453 2.453811 7.347405 8.139254 7.689384 27 C 2.445954 1.532378 7.822516 8.705126 7.899901 28 H 6.402511 6.568994 6.422344 6.483312 6.019078 29 H 3.763516 2.762760 7.087662 7.807161 6.794013 30 H 3.672521 4.578258 2.982433 3.560795 3.184743 31 H 2.180559 3.431682 8.147220 8.827128 8.584051 32 H 2.161757 2.743986 7.367045 8.254523 7.741331 33 H 2.728031 2.164531 8.130692 8.900562 8.182882 34 H 1.091367 3.232455 6.326379 6.845493 6.735414 35 H 1.089161 3.605942 5.640047 6.252041 6.274539 36 H 5.673064 5.171972 7.604963 8.016864 7.166140 37 H 5.607119 6.334475 4.085950 4.019733 3.949846 38 H 3.424958 2.182952 8.766526 9.704329 8.809198 39 O 5.744266 6.112048 2.857407 4.099041 3.215916 40 H 6.682605 6.919755 3.035370 4.221702 3.221127 41 O 6.073362 7.483476 2.779993 3.101437 4.042655 42 H 5.917843 7.496994 3.655279 3.968535 4.901477 16 17 18 19 20 16 C 0.000000 17 C 2.403862 0.000000 18 C 1.388801 1.388262 0.000000 19 H 2.141087 3.858257 3.383702 0.000000 20 H 3.857106 2.138516 3.381233 4.286039 0.000000 21 H 1.082840 3.385558 2.146089 2.463809 4.939942 22 H 3.386068 1.082721 2.146354 4.940973 2.459191 23 H 2.146556 2.146029 1.082926 4.277136 4.274281 24 H 9.032669 7.902149 8.918868 8.522372 6.194700 25 H 8.839258 7.632224 8.590382 8.651085 6.263077 26 C 9.125937 8.727512 9.396967 8.171906 7.344214 27 C 9.554110 8.826329 9.612680 8.909159 7.439019 28 H 6.179032 5.690446 5.779014 7.078959 6.289538 29 H 8.222582 7.266788 7.974469 8.277864 6.474049 30 H 4.210692 3.899014 4.361311 3.996753 3.371981 31 H 9.816115 9.598970 10.175210 8.763124 8.312165 32 H 9.338262 8.888091 9.627458 8.264110 7.316998 33 H 9.641324 8.982898 9.682838 9.114788 7.810105 34 H 7.671332 7.574555 8.010255 6.865390 6.657745 35 H 7.322636 7.343297 7.815902 6.135669 6.169816 36 H 8.029925 7.180221 7.627381 8.579505 7.093163 37 H 3.845007 3.773639 3.722281 4.601103 4.479358 38 H 10.576989 9.761582 10.606305 9.908919 8.272043 39 O 5.233487 4.574156 5.427048 4.406366 2.816280 40 H 5.233719 4.464723 5.333110 4.604023 2.823589 41 O 4.460716 5.162009 5.331036 2.677994 4.387037 42 H 5.337434 6.065670 6.246780 3.427495 5.157056 21 22 23 24 25 21 H 0.000000 22 H 4.281163 0.000000 23 H 2.472683 2.473335 0.000000 24 H 9.955085 8.059422 9.770330 0.000000 25 H 9.717987 7.679434 9.311745 1.749454 0.000000 26 C 9.844648 9.175146 10.288223 2.882283 3.412851 27 C 10.332804 9.103552 10.428668 2.167520 2.212020 28 H 6.570338 5.726900 5.886282 7.466077 6.145088 29 H 8.956147 7.333834 8.546941 3.765047 2.186447 30 H 4.988560 4.511482 5.213563 5.138289 4.828526 31 H 10.460071 10.091155 11.053774 3.887587 4.296492 32 H 10.101850 9.347382 10.573799 2.747753 3.807267 33 H 10.359817 9.241906 10.428099 3.047887 2.446041 34 H 8.265619 8.101326 8.819095 4.076795 3.857882 35 H 7.960923 7.991504 8.755892 4.048662 4.515700 36 H 8.593140 7.124975 7.912877 6.136002 4.526055 37 H 4.320880 4.203841 4.124785 7.069047 6.252507 38 H 11.378417 9.992937 11.426490 2.415503 2.701714 39 O 6.181062 5.165567 6.471350 5.854449 6.648705 40 H 6.179859 4.991057 6.329330 6.622865 7.383631 41 O 5.043729 6.119772 6.372738 7.494393 8.156423 42 H 5.863618 7.011488 7.289481 7.471766 8.269296 26 27 28 29 30 26 C 0.000000 27 C 1.527686 0.000000 28 H 7.532600 7.155677 0.000000 29 H 4.160314 3.213678 4.273948 0.000000 30 H 5.090327 5.371386 4.275536 4.290776 0.000000 31 H 1.091110 2.187693 8.054878 4.783897 5.842502 32 H 1.094007 2.155538 8.331264 4.961472 5.469127 33 H 2.148688 1.093577 6.588524 2.662779 5.434601 34 H 2.170071 2.807050 5.777997 3.444520 3.689074 35 H 2.199301 3.415903 6.910281 4.753650 3.681969 36 H 6.374061 5.596028 2.473185 2.451587 4.935365 37 H 7.010408 7.056299 2.481036 4.942421 2.453588 38 H 2.187540 1.091117 8.109789 3.993992 6.415007 39 O 6.625462 7.151049 8.266362 7.424923 4.264542 40 H 7.561020 8.028524 8.750655 8.155249 4.932551 41 O 7.215624 8.141748 8.563938 8.437358 4.520633 42 H 6.953528 8.012131 9.094598 8.650306 4.965540 31 32 33 34 35 31 H 0.000000 32 H 1.761397 0.000000 33 H 2.476881 3.050750 0.000000 34 H 2.459952 3.062438 2.645151 0.000000 35 H 2.649382 2.458737 3.780923 1.766632 0.000000 36 H 6.859891 7.250725 4.875957 5.057748 6.501681 37 H 7.625574 7.603752 6.791951 5.216549 5.758289 38 H 2.591831 2.485899 1.762592 3.826783 4.300144 39 O 7.526899 6.233659 7.813899 6.487714 5.311646 40 H 8.476465 7.157238 8.688312 7.404352 6.264780 41 O 7.844806 6.965306 8.643258 6.587782 5.276361 42 H 7.501416 6.628016 8.560611 6.487149 5.018055 36 37 38 39 40 36 H 0.000000 37 H 4.283148 0.000000 38 H 6.376927 8.112645 0.000000 39 O 8.716481 6.267890 7.857608 0.000000 40 H 9.326484 6.716799 8.715778 0.959800 0.000000 41 O 9.450447 6.220275 8.983075 2.751303 3.103981 42 H 9.827154 6.818880 8.803871 3.177537 3.640485 41 42 41 O 0.000000 42 H 0.960297 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3429660 0.1750115 0.1291929 Leave Link 202 at Thu Mar 1 04:27:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1937.6652320122 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029083991 Hartrees. Nuclear repulsion after empirical dispersion term = 1937.6623236130 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3713 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.65D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.09% GePol: Cavity surface area = 416.547 Ang**2 GePol: Cavity volume = 519.972 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158136720 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1937.6465099411 Hartrees. Leave Link 301 at Thu Mar 1 04:27:56 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43200 LenP2D= 92633. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.44D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 04:27:59 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 04:28:00 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000123 -0.000025 0.000105 Rot= 1.000000 0.000005 0.000007 -0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46343109080 Leave Link 401 at Thu Mar 1 04:28:07 2018, MaxMem= 3087007744 cpu: 92.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 1977. Iteration 1 A*A^-1 deviation from orthogonality is 6.01D-15 for 2323 92. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1801. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-14 for 2362 1659. E= -1479.02720198497 DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02720198497 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.57D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=4.27D-04 OVMax= 7.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.98D-06 CP: 1.00D+00 E= -1479.02722259181 Delta-E= -0.000020606836 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02722259181 IErMin= 2 ErrMin= 2.77D-05 ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.112D+01 Coeff: -0.117D+00 0.112D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=7.39D-05 DE=-2.06D-05 OVMax= 2.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.11D+00 E= -1479.02722354075 Delta-E= -0.000000948937 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02722354075 IErMin= 3 ErrMin= 6.30D-06 ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-08 BMatP= 3.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-01 0.246D+00 0.792D+00 Coeff: -0.373D-01 0.246D+00 0.792D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.08D-07 MaxDP=3.27D-05 DE=-9.49D-07 OVMax= 5.33D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.80D-07 CP: 1.00D+00 1.12D+00 9.58D-01 E= -1479.02722358248 Delta-E= -0.000000041736 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02722358248 IErMin= 4 ErrMin= 4.02D-06 ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 5.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.847D-01 0.418D+00 0.664D+00 Coeff: 0.249D-02-0.847D-01 0.418D+00 0.664D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=1.54D-05 DE=-4.17D-08 OVMax= 2.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.13D+00 1.10D+00 7.95D-01 E= -1479.02722360447 Delta-E= -0.000000021985 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02722360447 IErMin= 5 ErrMin= 6.96D-07 ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-10 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.382D-01 0.891D-01 0.198D+00 0.749D+00 Coeff: 0.252D-02-0.382D-01 0.891D-01 0.198D+00 0.749D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=2.72D-06 DE=-2.20D-08 OVMax= 7.70D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 1.00D+00 1.13D+00 1.12D+00 8.36D-01 1.02D+00 E= -1479.02722360509 Delta-E= -0.000000000624 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02722360509 IErMin= 6 ErrMin= 2.74D-07 ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-11 BMatP= 5.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-03-0.481D-02-0.142D-01-0.212D-02 0.288D+00 0.733D+00 Coeff: 0.668D-03-0.481D-02-0.142D-01-0.212D-02 0.288D+00 0.733D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=1.10D-06 DE=-6.24D-10 OVMax= 3.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.13D+00 1.12D+00 8.47D-01 1.09D+00 CP: 9.48D-01 E= -1479.02722360521 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 9.02D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02722360521 IErMin= 7 ErrMin= 9.02D-08 ErrMax= 9.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-12 BMatP= 9.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-04 0.328D-02-0.168D-01-0.265D-01 0.905D-02 0.261D+00 Coeff-Com: 0.770D+00 Coeff: -0.809D-04 0.328D-02-0.168D-01-0.265D-01 0.905D-02 0.261D+00 Coeff: 0.770D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.12D-09 MaxDP=5.16D-07 DE=-1.24D-10 OVMax= 1.44D-06 Error on total polarization charges = 0.00904 SCF Done: E(RM062X) = -1479.02722361 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0035 KE= 1.473811346227D+03 PE=-7.355035748245D+03 EE= 2.464550668471D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 04:40:43 2018, MaxMem= 3087007744 cpu: 8993.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 04:40:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62043605D+02 Leave Link 801 at Thu Mar 1 04:40:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 04:40:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 04:40:43 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 04:40:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 04:40:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43200 LenP2D= 92633. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 04:41:06 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 04:41:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 04:45:10 2018, MaxMem= 3087007744 cpu: 2925.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.78714035D-01-3.52497507D-02 2.75182086D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000111681 -0.000125785 -0.000112655 2 6 0.000061709 0.000020830 -0.000033639 3 6 0.000120130 -0.000060710 -0.000121801 4 6 0.000107957 0.000042432 0.000054282 5 6 0.000220240 -0.000146680 -0.000117754 6 6 0.000205771 -0.000047976 0.000061152 7 6 0.000258491 -0.000152873 -0.000029627 8 8 -0.000511991 0.000079093 -0.000358826 9 14 -0.000764788 0.000257712 -0.000330012 10 1 -0.000032286 -0.000005976 -0.000012078 11 6 0.000245080 -0.000116939 0.000133195 12 6 -0.000042784 0.000130845 0.000025974 13 6 -0.000141059 0.000037503 -0.000080713 14 6 -0.000141073 0.000076751 -0.000036960 15 6 0.000043728 -0.000080467 -0.000066055 16 6 0.000049762 0.000006117 0.000021950 17 6 0.000238131 -0.000154328 -0.000005998 18 6 0.000238783 -0.000115731 0.000040995 19 1 -0.000022940 0.000015489 -0.000002929 20 1 0.000003604 -0.000009494 -0.000008645 21 1 0.000004225 0.000003319 0.000004838 22 1 0.000031500 -0.000022357 -0.000000509 23 1 0.000032941 -0.000015312 0.000005895 24 1 -0.000005424 -0.000022752 -0.000010713 25 1 -0.000029261 0.000037539 -0.000017357 26 6 0.000522953 -0.000202566 0.000471027 27 6 0.000256712 0.000112300 0.000560753 28 1 0.000027772 -0.000019747 -0.000002098 29 1 0.000007020 -0.000006120 -0.000016115 30 1 0.000006319 0.000009963 0.000010518 31 1 0.000056003 -0.000009382 0.000071504 32 1 0.000065235 -0.000044025 0.000032675 33 1 0.000002809 0.000039139 0.000057736 34 1 0.000001089 0.000003644 0.000018066 35 1 0.000039387 -0.000018975 -0.000005838 36 1 0.000021318 -0.000018380 -0.000015882 37 1 0.000020135 -0.000003816 0.000011364 38 1 0.000031427 0.000005037 0.000065692 39 8 -0.000468991 0.000175625 -0.000158492 40 1 -0.000027868 0.000011515 -0.000003678 41 8 -0.000572527 0.000315719 -0.000073194 42 1 -0.000047558 0.000019819 -0.000026046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764788 RMS 0.000166499 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 04:45:10 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 300 Point Number: 80 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.073037 -0.369335 -1.069263 2 6 2.047726 -0.505035 0.757421 3 6 3.173538 -0.601893 1.573059 4 6 0.786221 -0.499966 1.356732 5 6 3.040386 -0.682728 2.953014 6 6 0.651549 -0.594461 2.734156 7 6 1.780543 -0.679066 3.536769 8 8 -1.038805 -0.474099 -1.735891 9 14 -2.283723 0.552218 -1.533708 10 1 -0.137744 -0.109550 -1.747201 11 6 2.114797 -2.155483 -1.616023 12 6 3.845256 -0.081957 -1.554194 13 6 -2.675375 0.999865 0.226220 14 6 -3.591489 0.253364 0.972917 15 6 -2.058616 2.093196 0.842095 16 6 -3.886708 0.590848 2.286475 17 6 -2.351174 2.435708 2.155398 18 6 -3.269249 1.685443 2.877556 19 1 -4.088741 -0.592870 0.513837 20 1 -1.338534 2.686731 0.288637 21 1 -4.603986 0.005179 2.847763 22 1 -1.865832 3.287907 2.614183 23 1 -3.504159 1.953822 3.900062 24 1 3.827239 0.591311 -2.412903 25 1 4.405623 0.426229 -0.770098 26 6 3.289285 -2.234622 -2.592518 27 6 4.428954 -1.440431 -1.956719 28 1 1.680772 -0.739984 4.612953 29 1 4.165546 -0.614383 1.137791 30 1 -0.102254 -0.417756 0.740331 31 1 3.570724 -3.268691 -2.797498 32 1 3.011669 -1.775407 -3.545882 33 1 4.781026 -1.972349 -1.068451 34 1 2.288315 -2.798661 -0.751560 35 1 1.163781 -2.438036 -2.065470 36 1 3.924999 -0.750757 3.573734 37 1 -0.336584 -0.587286 3.176813 38 1 5.279163 -1.326753 -2.631076 39 8 -1.877312 1.906691 -2.363285 40 1 -2.461337 2.665887 -2.302027 41 8 -3.617674 -0.207147 -2.094029 42 1 -3.504598 -0.777237 -2.858477 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.90346 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. Point Number 81 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 04:45:10 2018, MaxMem= 3087007744 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.072581 -0.369816 -1.069686 2 6 0 2.048277 -0.504861 0.757088 3 6 0 3.174661 -0.602490 1.571888 4 6 0 0.787224 -0.499574 1.357260 5 6 0 3.042472 -0.684118 2.951872 6 6 0 0.653493 -0.594898 2.734741 7 6 0 1.783011 -0.680492 3.536489 8 8 0 -1.042446 -0.473533 -1.738415 9 14 0 -2.286813 0.553266 -1.535048 10 1 0 -0.140993 -0.110062 -1.748567 11 6 0 2.117129 -2.156566 -1.614759 12 6 0 3.844705 -0.080717 -1.553947 13 6 0 -2.676716 1.000212 0.225439 14 6 0 -3.592819 0.254106 0.972544 15 6 0 -2.058179 2.092446 0.841464 16 6 0 -3.886246 0.590895 2.286681 17 6 0 -2.348909 2.434233 2.155360 18 6 0 -3.266963 1.684356 2.877949 19 1 0 -4.091421 -0.591277 0.513365 20 1 0 -1.338098 2.685674 0.287670 21 1 0 -4.603523 0.005542 2.848302 22 1 0 -1.862164 3.285560 2.614276 23 1 0 -3.500441 1.952160 3.900934 24 1 0 3.826325 0.589597 -2.414957 25 1 0 4.403069 0.431243 -0.770855 26 6 0 3.294288 -2.236528 -2.588018 27 6 0 4.431382 -1.439347 -1.951397 28 1 0 1.683960 -0.742178 4.612697 29 1 0 4.166343 -0.615118 1.135864 30 1 0 -0.101660 -0.416613 0.741511 31 1 0 3.577501 -3.270751 -2.789767 32 1 0 3.018588 -1.779977 -3.543205 33 1 0 4.781961 -1.968502 -1.060878 34 1 0 2.288570 -2.798585 -0.749029 35 1 0 1.167562 -2.440314 -2.066516 36 1 0 3.927491 -0.752840 3.571939 37 1 0 -0.334315 -0.587689 3.178117 38 1 0 5.283094 -1.326261 -2.623967 39 8 0 -1.880631 1.907940 -2.364416 40 1 0 -2.464498 2.667203 -2.302447 41 8 0 -3.621701 -0.204986 -2.094622 42 1 0 -3.510126 -0.773930 -2.860174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831920 0.000000 3 C 2.871694 1.393618 0.000000 4 C 2.749372 1.396599 2.399273 0.000000 5 C 4.148783 2.416119 1.388701 2.768210 0.000000 6 C 4.066711 2.421703 2.776432 1.387237 2.400485 7 C 4.625713 2.797550 2.408824 2.402783 1.388536 8 O 3.187687 3.972541 5.362716 3.596050 6.223318 9 Si 4.480286 5.016624 6.388780 4.350129 7.075651 10 H 2.329863 3.350683 4.718206 3.264884 5.705971 11 C 1.868573 2.891112 3.699763 3.653377 4.886561 12 C 1.859707 2.957691 3.239144 4.242495 4.616284 13 C 5.109810 4.987330 6.214515 3.940718 6.555877 14 C 6.054482 5.696000 6.847756 4.461034 6.987496 15 C 5.174786 4.859640 5.931172 3.883417 6.178977 16 C 6.906214 6.225665 7.196631 4.888177 7.076388 17 C 6.149243 5.470712 6.330241 4.368011 6.278976 18 C 6.950841 6.127194 6.959165 4.849586 6.739741 19 H 6.367890 6.145142 7.342789 4.951944 7.539719 20 H 4.776104 4.676260 5.729418 3.975780 6.135378 21 H 7.749961 6.991433 7.905636 5.615915 7.677734 22 H 6.512724 5.753954 6.447720 4.788171 6.318842 23 H 7.820308 6.834397 7.517158 5.555659 7.117611 24 H 2.409532 3.797520 4.211967 4.965083 5.571321 25 H 2.482371 2.959045 2.840077 4.297631 4.117517 26 C 2.698613 3.967486 4.470929 4.986742 5.758799 27 C 2.735918 3.726707 3.833173 5.011015 5.151843 28 H 5.707815 3.880047 3.389428 3.385389 2.146454 29 H 3.050977 2.154491 1.083380 3.388335 2.136758 30 H 2.830185 2.151804 3.385019 1.084502 3.852638 31 H 3.693086 4.750668 5.128931 5.715146 6.320074 32 H 3.000296 4.589111 5.251192 5.534706 6.586919 33 H 3.145888 3.594478 3.373554 4.895208 4.558248 34 H 2.459347 2.754505 3.315818 3.460627 4.328511 35 H 2.469755 3.534738 4.543569 3.953905 5.637705 36 H 5.013191 3.393571 2.142327 3.851003 1.082804 37 H 4.887172 3.397792 3.859158 2.140359 3.385731 38 H 3.692962 4.750818 4.751267 6.061883 6.043403 39 O 4.742614 5.567918 6.881331 5.173437 7.695364 40 H 5.597167 6.307764 7.582972 5.830577 8.316606 41 O 5.788136 6.353804 7.732518 5.607218 8.373044 42 H 5.876715 6.637230 8.022402 6.027374 8.759251 6 7 8 9 10 6 C 0.000000 7 C 1.387782 0.000000 8 O 4.785401 5.987542 0.000000 9 Si 5.309875 6.618619 1.626076 0.000000 10 H 4.578900 5.653229 0.972024 2.256133 0.000000 11 C 4.847597 5.368965 3.582011 5.171484 3.050443 12 C 5.370388 5.524750 4.906381 6.164236 3.990555 13 C 4.464445 5.803188 2.949489 1.857713 3.399897 14 C 4.675181 6.028835 3.792514 2.843091 4.410461 15 C 4.261393 5.450420 3.777796 2.840626 3.903191 16 C 4.713395 5.942973 5.041984 4.143092 5.549908 17 C 4.304153 5.355539 5.032240 4.142584 5.156450 18 C 4.537123 5.615018 5.560196 4.659893 5.864834 19 H 5.239154 6.607284 3.792180 2.960167 4.577531 20 H 4.551565 5.623808 3.764708 2.961338 3.659981 21 H 5.292413 6.460036 5.826556 4.988076 6.407709 22 H 4.626120 5.465102 5.809358 4.986246 5.790257 23 H 5.010256 5.914266 6.612714 5.742795 6.888796 24 H 6.163545 6.419343 5.029203 6.176246 4.083284 25 H 5.234644 5.162739 5.604322 6.734493 4.679469 26 C 6.164456 6.497291 4.757860 6.327747 4.126462 27 C 6.078276 6.140572 5.562458 7.019828 4.765999 28 H 2.147154 1.082515 6.916797 7.432360 6.647985 29 H 3.859655 3.383423 5.950883 7.081109 5.208471 30 H 2.138927 3.381350 2.652989 3.301254 2.509184 31 H 6.799280 7.067613 5.502152 7.112496 4.990115 32 H 6.812540 7.270323 4.632068 6.133840 3.999037 33 H 5.773887 5.638126 6.051256 7.520087 5.306806 34 H 4.434678 4.807034 4.180958 5.725980 3.758990 35 H 5.169323 5.905033 2.976578 4.601813 2.691372 36 H 3.383032 2.145992 7.278609 8.148914 6.728559 37 H 1.082774 2.149445 4.968578 5.227614 4.953556 38 H 7.119260 7.114691 6.443897 7.875396 5.627272 39 O 6.219919 7.412351 2.601124 1.639505 2.734583 40 H 6.762872 7.958742 3.493507 2.255926 3.663149 41 O 6.461584 7.819619 2.617548 1.634012 3.499156 42 H 6.976450 8.303212 2.727274 2.239175 3.609355 11 12 13 14 15 11 C 0.000000 12 C 2.701364 0.000000 13 C 6.027647 6.845696 0.000000 14 C 6.716323 7.862063 1.397886 0.000000 15 C 6.443627 6.730874 1.398232 2.398290 0.000000 16 C 7.668787 8.658469 2.424710 1.387978 2.772207 17 C 7.432008 7.644919 2.426617 2.774765 1.388404 18 C 7.995346 8.563470 2.802188 2.404655 2.403116 19 H 6.747232 8.216846 2.148751 1.083569 3.382912 20 H 6.245408 6.156779 2.153266 3.386051 1.084953 21 H 8.352293 9.526794 3.403140 2.145174 3.855041 22 H 7.958407 7.827787 3.404828 3.857482 2.145881 23 H 8.880405 9.372272 3.885099 3.386354 3.385285 24 H 3.332128 1.091327 7.030636 8.162807 6.891314 25 H 3.554497 1.089544 7.172146 8.185661 6.863446 26 C 1.529486 2.453525 7.351525 8.143286 7.690921 27 C 2.446118 1.532329 7.824009 8.706608 7.898609 28 H 6.400729 6.567637 6.426465 6.487503 6.021701 29 H 3.760487 2.761181 7.089826 7.809407 6.794280 30 H 3.674571 4.577745 2.984064 3.562504 3.183289 31 H 2.180536 3.431467 8.151553 8.831370 8.585488 32 H 2.161794 2.743556 7.373508 8.260762 7.745614 33 H 2.728274 2.164555 8.130175 8.900098 8.179102 34 H 1.091360 3.233614 6.327283 6.846420 6.733949 35 H 1.089162 3.605207 5.645242 6.257557 6.277553 36 H 5.670070 5.170427 7.608404 8.020340 7.167941 37 H 5.607372 6.333535 4.089814 4.023807 3.951553 38 H 3.425090 2.182954 8.768704 9.706405 8.808579 39 O 5.750155 6.114825 2.857459 4.099031 3.216090 40 H 6.688271 6.922236 3.035474 4.221577 3.221742 41 O 6.080552 7.486988 2.779960 3.101468 4.042697 42 H 5.926950 7.502020 3.655565 3.969058 4.901672 16 17 18 19 20 16 C 0.000000 17 C 2.403860 0.000000 18 C 1.388800 1.388263 0.000000 19 H 2.141092 3.858265 3.383710 0.000000 20 H 3.857097 2.138510 3.381228 4.286040 0.000000 21 H 1.082840 3.385556 2.146087 2.463812 4.939933 22 H 3.386066 1.082720 2.146355 4.940980 2.459187 23 H 2.146556 2.146031 1.082926 4.277143 4.274277 24 H 9.032671 7.900886 8.917852 8.524098 6.194271 25 H 8.836671 7.626527 8.585654 8.651655 6.258109 26 C 9.127819 8.727045 9.396816 8.177660 7.345519 27 C 9.553330 8.822835 9.609611 8.912488 7.437480 28 H 6.181798 5.691408 5.780057 7.083948 6.291968 29 H 8.223323 7.265427 7.973487 8.281229 6.474066 30 H 4.210192 3.895693 4.358622 4.000094 3.370302 31 H 9.817849 9.598097 10.174615 8.769415 8.313407 32 H 9.342662 8.890626 9.630212 8.271699 7.321090 33 H 9.638178 8.976502 9.676927 9.116573 7.806091 34 H 7.670232 7.571266 8.007226 6.868051 6.656167 35 H 7.326632 7.345136 7.818290 6.142608 6.172218 36 H 8.031936 7.180343 7.627694 8.583934 7.094803 37 H 3.847068 3.773146 3.721923 4.606166 4.480755 38 H 10.576708 9.758625 10.603697 9.912850 8.271242 39 O 5.233526 4.574346 5.427181 4.406280 2.816518 40 H 5.233786 4.465387 5.333520 4.603626 2.824504 41 O 4.460855 5.162153 5.331221 2.677957 4.387034 42 H 5.338008 6.065997 6.247268 3.428124 5.157081 21 22 23 24 25 21 H 0.000000 22 H 4.281160 0.000000 23 H 2.472680 2.473337 0.000000 24 H 9.955167 8.057313 9.768754 0.000000 25 H 9.715874 7.671986 9.306141 1.749508 0.000000 26 C 9.846617 9.173130 10.286882 2.880972 3.412987 27 C 10.332198 9.098287 10.424294 2.167393 2.212146 28 H 6.573022 5.726373 5.885921 7.466677 6.144356 29 H 8.957021 7.331022 8.544946 3.765007 2.187804 30 H 4.988342 4.506962 5.210062 5.138561 4.826872 31 H 10.461887 10.088550 11.051766 3.886474 4.296781 32 H 10.106237 9.348581 10.575528 2.745954 3.806863 33 H 10.356923 9.233435 10.420621 3.048055 2.446723 34 H 8.264675 8.096741 8.815008 4.076737 3.860489 35 H 7.965116 7.992164 8.757542 4.046084 4.515870 36 H 8.595173 7.123615 7.911980 6.136391 4.526377 37 H 4.322828 4.201701 4.122820 7.069611 6.251033 38 H 11.378253 9.988133 11.422472 2.415859 2.701350 39 O 6.181075 5.165806 6.471503 5.857468 6.648681 40 H 6.179812 4.991927 6.329803 6.625976 7.383005 41 O 5.043887 6.119935 6.372964 7.497137 8.158068 42 H 5.864281 7.011764 7.290010 7.475355 8.272626 26 27 28 29 30 26 C 0.000000 27 C 1.527667 0.000000 28 H 7.528382 7.149944 0.000000 29 H 4.154124 3.206365 4.273961 0.000000 30 H 5.092181 5.370866 4.275572 4.290777 0.000000 31 H 1.091114 2.187697 8.048332 4.775950 5.843993 32 H 1.093999 2.155428 8.329286 4.956604 5.472979 33 H 2.148759 1.093588 6.579585 2.652604 5.432009 34 H 2.170082 2.807999 5.774294 3.441857 3.688997 35 H 2.199194 3.415802 6.911021 4.751764 3.686639 36 H 6.367680 5.588599 2.473200 2.451629 4.935426 37 H 7.009547 7.053305 2.480992 4.942416 2.453660 38 H 2.187517 1.091125 8.103347 3.986124 6.414786 39 O 6.633732 7.156565 8.271006 7.428572 4.267911 40 H 7.569131 8.033688 8.755158 8.158656 4.935443 41 O 7.225061 8.148393 8.568941 8.441438 4.525387 42 H 6.965149 8.020985 9.100733 8.655733 4.971664 31 32 33 34 35 31 H 0.000000 32 H 1.761380 0.000000 33 H 2.477021 3.050733 0.000000 34 H 2.459450 3.062337 2.646373 0.000000 35 H 2.649627 2.458242 3.781242 1.766574 0.000000 36 H 6.850816 7.246130 4.865281 5.053900 6.500534 37 H 7.623436 7.605241 6.786163 5.214409 5.761426 38 H 2.591829 2.485728 1.762627 3.827572 4.299938 39 O 7.535978 6.244407 7.817682 6.491770 5.318603 40 H 8.485430 7.168062 8.691514 7.408076 6.271703 41 O 7.855613 6.976563 8.648708 6.593078 5.285313 42 H 7.514887 6.640991 8.568732 6.494692 5.028667 36 37 38 39 40 36 H 0.000000 37 H 4.283148 0.000000 38 H 6.368338 8.109560 0.000000 39 O 8.720914 6.272076 7.864247 0.000000 40 H 9.330735 6.720757 8.722174 0.959803 0.000000 41 O 9.455176 6.225363 8.990709 2.751103 3.103511 42 H 9.833141 6.825058 8.813715 3.177019 3.639477 41 42 41 O 0.000000 42 H 0.960321 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3429320 0.1748971 0.1291248 Leave Link 202 at Thu Mar 1 04:45:11 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1937.4039719817 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029075014 Hartrees. Nuclear repulsion after empirical dispersion term = 1937.4010644803 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3715 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 232 GePol: Fraction of low-weight points (<1% of avg) = 6.24% GePol: Cavity surface area = 416.614 Ang**2 GePol: Cavity volume = 520.060 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158131249 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1937.3852513554 Hartrees. Leave Link 301 at Thu Mar 1 04:45:11 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43190 LenP2D= 92617. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.44D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 04:45:14 2018, MaxMem= 3087007744 cpu: 32.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 04:45:15 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000123 -0.000023 0.000105 Rot= 1.000000 0.000004 0.000007 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46349366739 Leave Link 401 at Thu Mar 1 04:45:23 2018, MaxMem= 3087007744 cpu: 94.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3493. Iteration 1 A*A^-1 deviation from orthogonality is 5.38D-15 for 1920 1333. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-14 for 2362 1660. E= -1479.02725865501 DIIS: error= 1.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02725865501 IErMin= 1 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 1.61D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.99D-06 MaxDP=4.15D-04 OVMax= 7.60D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.99D-06 CP: 1.00D+00 E= -1479.02727984161 Delta-E= -0.000021186606 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02727984161 IErMin= 2 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 1.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.112D+01 Coeff: -0.117D+00 0.112D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=7.71D-05 DE=-2.12D-05 OVMax= 2.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.11D+00 E= -1479.02728081441 Delta-E= -0.000000972800 Rises=F Damp=F DIIS: error= 6.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02728081441 IErMin= 3 ErrMin= 6.40D-06 ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-08 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.255D+00 0.784D+00 Coeff: -0.383D-01 0.255D+00 0.784D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.26D-07 MaxDP=3.33D-05 DE=-9.73D-07 OVMax= 5.38D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.97D-07 CP: 1.00D+00 1.13D+00 9.46D-01 E= -1479.02728085881 Delta-E= -0.000000044397 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02728085881 IErMin= 4 ErrMin= 4.24D-06 ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 5.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.842D-01 0.412D+00 0.670D+00 Coeff: 0.247D-02-0.842D-01 0.412D+00 0.670D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=1.53D-05 DE=-4.44D-08 OVMax= 2.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.13D+00 1.09D+00 8.00D-01 E= -1479.02728088129 Delta-E= -0.000000022483 Rises=F Damp=F DIIS: error= 7.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02728088129 IErMin= 5 ErrMin= 7.12D-07 ErrMax= 7.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-10 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.382D-01 0.877D-01 0.199D+00 0.749D+00 Coeff: 0.252D-02-0.382D-01 0.877D-01 0.199D+00 0.749D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=2.70D-06 DE=-2.25D-08 OVMax= 7.77D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.82D-08 CP: 1.00D+00 1.13D+00 1.11D+00 8.40D-01 1.02D+00 E= -1479.02728088192 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02728088192 IErMin= 6 ErrMin= 2.79D-07 ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 5.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-03-0.494D-02-0.137D-01-0.192D-02 0.290D+00 0.730D+00 Coeff: 0.677D-03-0.494D-02-0.137D-01-0.192D-02 0.290D+00 0.730D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=1.12D-06 DE=-6.33D-10 OVMax= 3.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.13D+00 1.11D+00 8.51D-01 1.10D+00 CP: 9.47D-01 E= -1479.02728088211 Delta-E= -0.000000000183 Rises=F Damp=F DIIS: error= 8.99D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02728088211 IErMin= 7 ErrMin= 8.99D-08 ErrMax= 8.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-12 BMatP= 9.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-04 0.328D-02-0.165D-01-0.269D-01 0.847D-02 0.260D+00 Coeff-Com: 0.771D+00 Coeff: -0.823D-04 0.328D-02-0.165D-01-0.269D-01 0.847D-02 0.260D+00 Coeff: 0.771D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.32D-09 MaxDP=5.40D-07 DE=-1.83D-10 OVMax= 1.48D-06 Error on total polarization charges = 0.00904 SCF Done: E(RM062X) = -1479.02728088 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0035 KE= 1.473810566875D+03 PE=-7.354511807215D+03 EE= 2.464288708103D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 04:57:54 2018, MaxMem= 3087007744 cpu: 8950.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 04:57:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62021175D+02 Leave Link 801 at Thu Mar 1 04:57:54 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 04:57:54 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 04:57:55 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 04:57:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 04:57:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43190 LenP2D= 92617. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 04:58:17 2018, MaxMem= 3087007744 cpu: 264.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 04:58:17 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 05:02:21 2018, MaxMem= 3087007744 cpu: 2926.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.80070304D-01-3.55181407D-02 2.76277587D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000132210 -0.000136513 -0.000116087 2 6 0.000053983 0.000015226 -0.000035086 3 6 0.000113661 -0.000064312 -0.000125175 4 6 0.000101398 0.000039750 0.000054888 5 6 0.000216225 -0.000143932 -0.000120434 6 6 0.000201673 -0.000043743 0.000062731 7 6 0.000255845 -0.000145521 -0.000030037 8 8 -0.000494162 0.000080747 -0.000344531 9 14 -0.000740051 0.000254399 -0.000321373 10 1 -0.000030996 -0.000005614 -0.000011414 11 6 0.000240845 -0.000117970 0.000124802 12 6 -0.000053212 0.000133889 0.000024028 13 6 -0.000137209 0.000038992 -0.000079066 14 6 -0.000138214 0.000077550 -0.000037777 15 6 0.000045140 -0.000078663 -0.000063481 16 6 0.000049201 0.000006084 0.000020435 17 6 0.000236177 -0.000153289 -0.000004043 18 6 0.000236125 -0.000115626 0.000040697 19 1 -0.000022578 0.000015446 -0.000003131 20 1 0.000003789 -0.000009319 -0.000008305 21 1 0.000004117 0.000003262 0.000004591 22 1 0.000031232 -0.000022209 -0.000000215 23 1 0.000032501 -0.000015305 0.000005980 24 1 -0.000006416 -0.000022254 -0.000010997 25 1 -0.000030040 0.000037663 -0.000017405 26 6 0.000519631 -0.000196715 0.000465231 27 6 0.000249414 0.000119901 0.000556387 28 1 0.000027708 -0.000018686 -0.000001932 29 1 0.000006384 -0.000006395 -0.000016033 30 1 0.000005590 0.000009522 0.000010491 31 1 0.000055944 -0.000008626 0.000071099 32 1 0.000065103 -0.000043710 0.000032242 33 1 0.000002169 0.000039514 0.000057212 34 1 0.000000682 0.000003198 0.000017253 35 1 0.000039152 -0.000018897 -0.000006634 36 1 0.000021086 -0.000017997 -0.000016185 37 1 0.000019903 -0.000003224 0.000011617 38 1 0.000030986 0.000005988 0.000065400 39 8 -0.000455654 0.000172514 -0.000155871 40 1 -0.000027204 0.000011355 -0.000003687 41 8 -0.000551242 0.000288060 -0.000094511 42 1 -0.000046477 0.000035464 -0.000001676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740051 RMS 0.000162866 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 05:02:22 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 300 Point Number: 81 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.072581 -0.369816 -1.069686 2 6 2.048277 -0.504861 0.757088 3 6 3.174661 -0.602490 1.571888 4 6 0.787224 -0.499574 1.357260 5 6 3.042472 -0.684118 2.951872 6 6 0.653493 -0.594898 2.734741 7 6 1.783011 -0.680492 3.536489 8 8 -1.042446 -0.473533 -1.738415 9 14 -2.286813 0.553266 -1.535048 10 1 -0.140993 -0.110062 -1.748567 11 6 2.117129 -2.156566 -1.614759 12 6 3.844705 -0.080717 -1.553947 13 6 -2.676716 1.000212 0.225439 14 6 -3.592819 0.254106 0.972544 15 6 -2.058179 2.092446 0.841464 16 6 -3.886246 0.590895 2.286681 17 6 -2.348909 2.434233 2.155360 18 6 -3.266963 1.684356 2.877949 19 1 -4.091421 -0.591277 0.513365 20 1 -1.338098 2.685674 0.287670 21 1 -4.603523 0.005542 2.848302 22 1 -1.862164 3.285560 2.614276 23 1 -3.500441 1.952160 3.900934 24 1 3.826325 0.589597 -2.414957 25 1 4.403069 0.431243 -0.770855 26 6 3.294288 -2.236528 -2.588018 27 6 4.431382 -1.439347 -1.951397 28 1 1.683960 -0.742178 4.612697 29 1 4.166343 -0.615118 1.135864 30 1 -0.101660 -0.416613 0.741511 31 1 3.577501 -3.270751 -2.789767 32 1 3.018588 -1.779977 -3.543205 33 1 4.781961 -1.968502 -1.060878 34 1 2.288570 -2.798585 -0.749029 35 1 1.167562 -2.440314 -2.066516 36 1 3.927491 -0.752840 3.571939 37 1 -0.334315 -0.587689 3.178117 38 1 5.283094 -1.326261 -2.623967 39 8 -1.880631 1.907940 -2.364416 40 1 -2.464498 2.667203 -2.302447 41 8 -3.621701 -0.204986 -2.094622 42 1 -3.510126 -0.773930 -2.860174 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.01497 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. Point Number 82 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 05:02:22 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.072043 -0.370345 -1.070129 2 6 0 2.048767 -0.504737 0.756734 3 6 0 3.175743 -0.603129 1.570668 4 6 0 0.788184 -0.499202 1.357803 5 6 0 3.044557 -0.685507 2.950684 6 6 0 0.655432 -0.595304 2.735349 7 6 0 1.785497 -0.681877 3.536201 8 8 0 -1.046039 -0.472950 -1.740884 9 14 0 -2.289862 0.554326 -1.536371 10 1 0 -0.144192 -0.110559 -1.749890 11 6 0 2.119464 -2.157679 -1.613550 12 6 0 3.844050 -0.079424 -1.553716 13 6 0 -2.678045 1.000582 0.224660 14 6 0 -3.594147 0.254869 0.972158 15 6 0 -2.057719 2.091702 0.840851 16 6 0 -3.885782 0.590943 2.286876 17 6 0 -2.346622 2.432744 2.155341 18 6 0 -3.264662 1.683251 2.878348 19 1 0 -4.094107 -0.589648 0.512865 20 1 0 -1.337632 2.684622 0.286731 21 1 0 -4.603064 0.005906 2.848820 22 1 0 -1.858462 3.283181 2.614403 23 1 0 -3.496702 1.950462 3.901816 24 1 0 3.825285 0.587888 -2.417049 25 1 0 4.400360 0.436364 -0.771650 26 6 0 3.299350 -2.238417 -2.583493 27 6 0 4.433787 -1.438171 -1.946023 28 1 0 1.687196 -0.744294 4.612438 29 1 0 4.167092 -0.615907 1.133872 30 1 0 -0.101123 -0.415500 0.742725 31 1 0 3.584399 -3.272778 -2.781948 32 1 0 3.025611 -1.784580 -3.540528 33 1 0 4.782840 -1.964522 -1.053230 34 1 0 2.288784 -2.798548 -0.746560 35 1 0 1.171391 -2.442640 -2.067678 36 1 0 3.929998 -0.754916 3.570075 37 1 0 -0.332036 -0.588034 3.179473 38 1 0 5.287032 -1.325648 -2.616755 39 8 0 -1.883917 1.909191 -2.365545 40 1 0 -2.467628 2.668521 -2.302884 41 8 0 -3.625653 -0.202859 -2.095244 42 1 0 -3.515312 -0.770990 -2.861498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831948 0.000000 3 C 2.871611 1.393644 0.000000 4 C 2.749500 1.396561 2.399281 0.000000 5 C 4.148741 2.416132 1.388683 2.768248 0.000000 6 C 4.066824 2.421673 2.776420 1.387261 2.400504 7 C 4.625737 2.797522 2.408798 2.402795 1.388551 8 O 3.191062 3.977050 5.367194 3.600962 6.228079 9 Si 4.483148 5.020323 6.392670 4.354369 7.080033 10 H 2.332651 3.353745 4.721302 3.267739 5.709122 11 C 1.868720 2.890581 3.697511 3.654010 4.884191 12 C 1.859704 2.956706 3.237697 4.241635 4.614776 13 C 5.110701 4.989172 6.216949 3.943109 6.559137 14 C 6.055373 5.697884 6.850240 4.463426 6.990798 15 C 5.173825 4.859197 5.931599 3.883193 6.180413 16 C 6.905740 6.225810 7.197492 4.888512 7.078104 17 C 6.146997 5.468485 6.328892 4.365705 6.278603 18 C 6.948968 6.125444 6.958188 4.847755 6.739621 19 H 6.369881 6.148299 7.346417 4.955691 7.544049 20 H 4.774912 4.675533 5.729604 3.975302 6.136611 21 H 7.749631 6.991740 7.906607 5.616389 7.679488 22 H 6.509448 5.750278 6.444844 4.784371 6.316895 23 H 7.817757 6.831674 7.515092 5.552757 7.116253 24 H 2.409618 3.797729 4.212162 4.965405 5.571681 25 H 2.482122 2.958314 2.840192 4.296239 4.117351 26 C 2.699304 3.965693 4.466150 4.986444 5.753570 27 C 2.735922 3.723508 3.827151 5.008726 5.145309 28 H 5.707847 3.880022 3.389404 3.385401 2.146464 29 H 3.050763 2.154506 1.083387 3.388331 2.136759 30 H 2.830394 2.151786 3.385047 1.084524 3.852698 31 H 3.693462 4.747893 5.122431 5.713937 6.312565 32 H 3.002037 4.588975 5.248113 5.536418 6.583628 33 H 3.144854 3.589165 3.364669 4.890554 4.548499 34 H 2.459236 2.753011 3.313020 3.459354 4.325014 35 H 2.469956 3.535896 4.542994 3.956983 5.637396 36 H 5.013121 3.393598 2.142328 3.851043 1.082806 37 H 4.887341 3.397768 3.859144 2.140389 3.385738 38 H 3.693346 4.747704 4.744902 6.059683 6.036130 39 O 4.745947 5.571506 6.885178 5.177238 7.699650 40 H 5.600269 6.310994 7.586549 5.833987 8.320677 41 O 5.791602 6.357983 7.736803 5.611890 8.377711 42 H 5.881161 6.642399 8.027608 6.032946 8.764739 6 7 8 9 10 6 C 0.000000 7 C 1.387770 0.000000 8 O 4.790265 5.992402 0.000000 9 Si 5.314508 6.623272 1.626105 0.000000 10 H 4.581675 5.656223 0.971976 2.256449 0.000000 11 C 4.847404 5.367445 3.588166 5.177169 3.055065 12 C 5.369310 5.523391 4.909467 6.166588 3.993184 13 C 4.467939 5.806908 2.949255 1.857703 3.399102 14 C 4.678735 6.032610 3.792515 2.843159 4.409680 15 C 4.262665 5.452335 3.777075 2.840528 3.901728 16 C 4.714969 5.945106 5.041712 4.143130 5.548611 17 C 4.303233 5.355561 5.031416 4.142513 5.154602 18 C 4.536453 5.615221 5.559569 4.659877 5.863078 19 H 5.243815 6.612020 3.792588 2.960295 4.577272 20 H 4.552577 5.625505 3.763843 2.961183 3.658574 21 H 5.293969 6.462139 5.826415 4.988143 6.406500 22 H 4.623521 5.463500 5.808363 4.986149 5.788200 23 H 5.008173 5.913080 6.612016 5.742782 6.886866 24 H 6.164017 6.419831 5.031140 6.178328 4.085299 25 H 5.233342 5.161934 5.606205 6.734819 4.680708 26 C 6.162807 6.493475 4.765424 6.335232 4.132874 27 C 6.074671 6.135161 5.567964 7.024621 4.770629 28 H 2.147137 1.082517 6.921626 7.437153 6.650925 29 H 3.859651 3.383421 5.954948 7.084624 5.211394 30 H 2.138984 3.381390 2.657910 3.305363 2.511568 31 H 6.796196 7.061716 5.510337 7.120753 4.996715 32 H 6.813131 7.268696 4.640844 6.143402 4.007041 33 H 5.767459 5.629576 6.055864 7.523373 5.310194 34 H 4.432359 4.803711 4.185467 5.729709 3.761825 35 H 5.171840 5.906004 2.983868 4.609160 2.696358 36 H 3.383050 2.146012 7.283319 8.153316 6.731734 37 H 1.082771 2.149420 4.973224 5.232327 4.955995 38 H 7.115486 7.108732 6.449964 7.881044 5.632591 39 O 6.224139 7.416794 2.601314 1.639506 2.735885 40 H 6.766820 7.962986 3.493651 2.255873 3.664348 41 O 6.466555 7.824524 2.617810 1.634015 3.499766 42 H 6.982168 8.308855 2.727987 2.239230 3.610581 11 12 13 14 15 11 C 0.000000 12 C 2.701280 0.000000 13 C 6.030731 6.845930 0.000000 14 C 6.719496 7.862478 1.397885 0.000000 15 C 6.444391 6.728939 1.398227 2.398292 0.000000 16 C 7.670152 8.657357 2.424700 1.387977 2.772197 17 C 7.431180 7.641499 2.426615 2.774776 1.388401 18 C 7.994918 8.560608 2.802181 2.404662 2.403110 19 H 6.751950 8.218602 2.148750 1.083568 3.382911 20 H 6.245836 6.154431 2.153265 3.386055 1.084956 21 H 8.353815 9.525930 3.403130 2.145170 3.855031 22 H 7.956283 7.822978 3.404828 3.857492 2.145883 23 H 8.879044 9.368560 3.885094 3.386359 3.385281 24 H 3.330701 1.091330 7.031518 8.163675 6.890944 25 H 3.555326 1.089563 7.170411 8.184495 6.859089 26 C 1.529522 2.453240 7.355684 8.147357 7.692480 27 C 2.446286 1.532281 7.825441 8.708035 7.897234 28 H 6.399018 6.566241 6.430592 6.491729 6.024294 29 H 3.757415 2.759584 7.091940 7.811609 6.794504 30 H 3.676714 4.577224 2.985667 3.564163 3.181817 31 H 2.180513 3.431251 8.155949 8.835674 8.586956 32 H 2.161839 2.743141 7.380072 8.267097 7.749987 33 H 2.728523 2.164581 8.129554 8.899540 8.175191 34 H 1.091354 3.234808 6.328195 6.847352 6.732496 35 H 1.089165 3.604449 5.650553 6.263187 6.280680 36 H 5.667075 5.168841 7.611821 8.023815 7.169704 37 H 5.607736 6.332571 4.093699 4.027914 3.953241 38 H 3.425227 2.182962 8.770829 9.708433 8.807877 39 O 5.756039 6.117455 2.857511 4.099015 3.216285 40 H 6.693937 6.924574 3.035585 4.221452 3.222393 41 O 6.087670 7.490324 2.779961 3.101526 4.042781 42 H 5.935569 7.506581 3.655660 3.969322 4.901731 16 17 18 19 20 16 C 0.000000 17 C 2.403861 0.000000 18 C 1.388800 1.388264 0.000000 19 H 2.141100 3.858275 3.383720 0.000000 20 H 3.857090 2.138506 3.381223 4.286040 0.000000 21 H 1.082840 3.385556 2.146085 2.463819 4.939926 22 H 3.386066 1.082719 2.146355 4.940990 2.459186 23 H 2.146557 2.146033 1.082927 4.277154 4.274274 24 H 9.032578 7.899536 8.916748 8.525712 6.193741 25 H 8.833948 7.620668 8.580780 8.652090 6.252951 26 C 9.129725 8.726585 9.396672 8.183464 7.346843 27 C 9.552484 8.819246 9.606453 8.915778 7.435851 28 H 6.184591 5.692325 5.781084 7.088997 6.294346 29 H 8.224031 7.264031 7.972472 8.284549 6.474036 30 H 4.209629 3.892331 4.355873 4.003385 3.368627 31 H 9.819619 9.597229 10.174027 8.775787 8.314674 32 H 9.347144 8.893236 9.633035 8.279387 7.325270 33 H 9.634922 8.969956 9.670877 9.118286 7.801937 34 H 7.669136 7.567987 8.004202 6.870713 6.654603 35 H 7.330741 7.347086 7.820788 6.149655 6.174727 36 H 8.033950 7.180432 7.627994 8.588371 7.096387 37 H 3.849132 3.772598 3.721520 4.611288 4.482126 38 H 10.576362 9.755567 10.600996 9.916753 8.270349 39 O 5.233571 4.574562 5.427331 4.406176 2.816786 40 H 5.233869 4.466095 5.333965 4.603210 2.825465 41 O 4.461028 5.162344 5.331449 2.677926 4.387071 42 H 5.338339 6.066170 6.247556 3.428442 5.157023 21 22 23 24 25 21 H 0.000000 22 H 4.281159 0.000000 23 H 2.472678 2.473338 0.000000 24 H 9.955156 8.055128 9.767096 0.000000 25 H 9.713637 7.664371 9.300397 1.749573 0.000000 26 C 9.848612 9.171107 10.285537 2.879637 3.413129 27 C 10.331531 9.092912 10.419823 2.167269 2.212272 28 H 6.575752 5.725765 5.885532 7.467249 6.143584 29 H 8.957865 7.328177 8.542922 3.764969 2.189225 30 H 4.988055 4.502407 5.206496 5.138836 4.825180 31 H 10.463740 10.085928 11.049749 3.885348 4.297072 32 H 10.110702 9.349843 10.577316 2.744138 3.806470 33 H 10.353926 9.224794 10.412993 3.048231 2.447414 34 H 8.263733 8.092166 8.810923 4.076679 3.863164 35 H 7.969420 7.992930 8.759298 4.043428 4.516038 36 H 8.597221 7.122206 7.911069 6.136753 4.526695 37 H 4.324786 4.199475 4.120783 7.070160 6.249508 38 H 11.378029 9.983207 11.418348 2.416238 2.700979 39 O 6.181088 5.166080 6.471676 5.860331 6.648448 40 H 6.179778 4.992855 6.330317 6.628938 7.382172 41 O 5.044074 6.120148 6.373237 7.499688 8.159498 42 H 5.864682 7.011915 7.290341 7.478532 8.275448 26 27 28 29 30 26 C 0.000000 27 C 1.527648 0.000000 28 H 7.524152 7.144132 0.000000 29 H 4.147808 3.198905 4.273966 0.000000 30 H 5.094111 5.370347 4.275612 4.290783 0.000000 31 H 1.091119 2.187697 8.041738 4.767824 5.845548 32 H 1.093992 2.155320 8.327329 4.951646 5.476961 33 H 2.148829 1.093601 6.570523 2.642220 5.429366 34 H 2.170095 2.808981 5.770678 3.439184 3.688975 35 H 2.199087 3.415697 6.911902 4.749853 3.691470 36 H 6.361201 5.581037 2.473216 2.451657 4.935488 37 H 7.008744 7.050284 2.480948 4.942410 2.453737 38 H 2.187495 1.091133 8.096791 3.978091 6.414569 39 O 6.642019 7.161998 8.275631 7.432143 4.271287 40 H 7.577256 8.038768 8.759654 8.162002 4.938347 41 O 7.234470 8.154927 8.573944 8.445394 4.530078 42 H 6.976406 8.029408 9.106399 8.660622 4.977297 31 32 33 34 35 31 H 0.000000 32 H 1.761369 0.000000 33 H 2.477148 3.050719 0.000000 34 H 2.458926 3.062238 2.647633 0.000000 35 H 2.649890 2.457735 3.781570 1.766520 0.000000 36 H 6.841584 7.241464 4.854424 5.050084 6.499430 37 H 7.621342 7.606834 6.780299 5.212370 5.764759 38 H 2.591827 2.485558 1.762663 3.828388 4.299728 39 O 7.545110 6.255238 7.821348 6.495795 5.325604 40 H 8.494443 7.178966 8.694597 7.411777 6.278673 41 O 7.866436 6.987847 8.654017 6.598267 5.294243 42 H 7.528025 6.653730 8.576344 6.501652 5.038824 36 37 38 39 40 36 H 0.000000 37 H 4.283148 0.000000 38 H 6.359571 8.106434 0.000000 39 O 8.725289 6.276280 7.870820 0.000000 40 H 9.334945 6.724740 8.728497 0.959805 0.000000 41 O 9.459835 6.230482 8.998255 2.750902 3.103056 42 H 9.838599 6.830815 8.823197 3.176601 3.638671 41 42 41 O 0.000000 42 H 0.960257 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3429020 0.1747851 0.1290586 Leave Link 202 at Thu Mar 1 05:02:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1937.1516805704 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029066348 Hartrees. Nuclear repulsion after empirical dispersion term = 1937.1487739356 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3713 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.52D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.22% GePol: Cavity surface area = 416.680 Ang**2 GePol: Cavity volume = 520.147 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158127917 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1937.1329611439 Hartrees. Leave Link 301 at Thu Mar 1 05:02:23 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43188 LenP2D= 92610. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.44D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 05:02:26 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 05:02:26 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000126 -0.000023 0.000107 Rot= 1.000000 0.000004 0.000006 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46355439492 Leave Link 401 at Thu Mar 1 05:02:34 2018, MaxMem= 3087007744 cpu: 92.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 2349. Iteration 1 A*A^-1 deviation from orthogonality is 7.09D-15 for 3599 2849. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2620. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-14 for 2358 1658. E= -1479.02731460216 DIIS: error= 1.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02731460216 IErMin= 1 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.63D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.96D-06 MaxDP=4.03D-04 OVMax= 7.73D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.96D-06 CP: 1.00D+00 E= -1479.02733607975 Delta-E= -0.000021477587 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02733607975 IErMin= 2 ErrMin= 2.86D-05 ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.112D+01 Coeff: -0.117D+00 0.112D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=5.84D-05 DE=-2.15D-05 OVMax= 2.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.11D+00 E= -1479.02733706577 Delta-E= -0.000000986024 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02733706577 IErMin= 3 ErrMin= 6.49D-06 ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-08 BMatP= 4.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.244D+00 0.793D+00 Coeff: -0.372D-01 0.244D+00 0.793D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=3.50D-05 DE=-9.86D-07 OVMax= 5.60D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.82D-07 CP: 1.00D+00 1.13D+00 9.69D-01 E= -1479.02733710880 Delta-E= -0.000000043034 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02733710880 IErMin= 4 ErrMin= 3.80D-06 ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 5.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.841D-01 0.420D+00 0.661D+00 Coeff: 0.246D-02-0.841D-01 0.420D+00 0.661D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=1.64D-05 DE=-4.30D-08 OVMax= 2.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.13D+00 1.11D+00 7.95D-01 E= -1479.02733713167 Delta-E= -0.000000022861 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02733713167 IErMin= 5 ErrMin= 7.24D-07 ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-10 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.380D-01 0.894D-01 0.197D+00 0.749D+00 Coeff: 0.251D-02-0.380D-01 0.894D-01 0.197D+00 0.749D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=2.88D-06 DE=-2.29D-08 OVMax= 7.90D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 1.13D+00 1.13D+00 8.39D-01 1.01D+00 E= -1479.02733713233 Delta-E= -0.000000000661 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02733713233 IErMin= 6 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-11 BMatP= 5.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-03-0.469D-02-0.144D-01-0.295D-02 0.286D+00 0.736D+00 Coeff: 0.660D-03-0.469D-02-0.144D-01-0.295D-02 0.286D+00 0.736D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=1.16D-06 DE=-6.61D-10 OVMax= 3.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.13D+00 1.13D+00 8.50D-01 1.09D+00 CP: 9.57D-01 E= -1479.02733713244 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 9.49D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02733713244 IErMin= 7 ErrMin= 9.49D-08 ErrMax= 9.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-12 BMatP= 9.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-04 0.328D-02-0.168D-01-0.265D-01 0.796D-02 0.260D+00 Coeff-Com: 0.772D+00 Coeff: -0.814D-04 0.328D-02-0.168D-01-0.265D-01 0.796D-02 0.260D+00 Coeff: 0.772D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=5.46D-07 DE=-1.15D-10 OVMax= 1.51D-06 Error on total polarization charges = 0.00904 SCF Done: E(RM062X) = -1479.02733713 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0035 KE= 1.473809958813D+03 PE=-7.354005693147D+03 EE= 2.464035436058D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 05:15:05 2018, MaxMem= 3087007744 cpu: 8948.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 05:15:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61987427D+02 Leave Link 801 at Thu Mar 1 05:15:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 05:15:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 05:15:06 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 05:15:06 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 05:15:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43188 LenP2D= 92610. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 05:15:28 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 05:15:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 05:19:33 2018, MaxMem= 3087007744 cpu: 2933.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.81694728D-01-3.59288568D-02 2.77684917D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000150125 -0.000146781 -0.000119431 2 6 0.000046890 0.000010016 -0.000036467 3 6 0.000107554 -0.000067299 -0.000127694 4 6 0.000095215 0.000037028 0.000055566 5 6 0.000212136 -0.000141136 -0.000122726 6 6 0.000197745 -0.000039939 0.000063764 7 6 0.000252771 -0.000138738 -0.000030328 8 8 -0.000480109 0.000081847 -0.000330950 9 14 -0.000717625 0.000252648 -0.000311003 10 1 -0.000030676 -0.000005437 -0.000010847 11 6 0.000236864 -0.000119411 0.000116637 12 6 -0.000061717 0.000136422 0.000021719 13 6 -0.000133440 0.000041223 -0.000077610 14 6 -0.000135585 0.000078496 -0.000038160 15 6 0.000046489 -0.000076573 -0.000060381 16 6 0.000048833 0.000006372 0.000019048 17 6 0.000234403 -0.000151934 -0.000002072 18 6 0.000233132 -0.000115597 0.000040546 19 1 -0.000021966 0.000015761 -0.000003114 20 1 0.000003938 -0.000009104 -0.000007866 21 1 0.000004042 0.000003226 0.000004280 22 1 0.000030734 -0.000022306 -0.000000097 23 1 0.000031993 -0.000015426 0.000005610 24 1 -0.000007186 -0.000022401 -0.000010132 25 1 -0.000031455 0.000037011 -0.000018588 26 6 0.000516434 -0.000191838 0.000459300 27 6 0.000242565 0.000127493 0.000552029 28 1 0.000027559 -0.000017556 -0.000002148 29 1 0.000005993 -0.000006589 -0.000016207 30 1 0.000005107 0.000009001 0.000010733 31 1 0.000055179 -0.000006304 0.000070912 32 1 0.000065369 -0.000043850 0.000033345 33 1 0.000000652 0.000040416 0.000055452 34 1 0.000000096 0.000003221 0.000015551 35 1 0.000039399 -0.000018635 -0.000006966 36 1 0.000020683 -0.000017532 -0.000016560 37 1 0.000019622 -0.000002647 0.000011814 38 1 0.000029816 0.000007173 0.000065452 39 8 -0.000442840 0.000170042 -0.000152324 40 1 -0.000026284 0.000010948 -0.000003862 41 8 -0.000530759 0.000313738 -0.000042391 42 1 -0.000041445 -0.000005050 -0.000053833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717625 RMS 0.000160059 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 05:19:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 300 Point Number: 82 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.072043 -0.370345 -1.070129 2 6 2.048767 -0.504737 0.756734 3 6 3.175743 -0.603129 1.570668 4 6 0.788184 -0.499202 1.357803 5 6 3.044557 -0.685507 2.950684 6 6 0.655432 -0.595304 2.735349 7 6 1.785497 -0.681877 3.536201 8 8 -1.046039 -0.472950 -1.740884 9 14 -2.289862 0.554326 -1.536371 10 1 -0.144192 -0.110559 -1.749890 11 6 2.119464 -2.157679 -1.613550 12 6 3.844050 -0.079424 -1.553716 13 6 -2.678045 1.000582 0.224660 14 6 -3.594147 0.254869 0.972158 15 6 -2.057719 2.091702 0.840851 16 6 -3.885782 0.590943 2.286876 17 6 -2.346622 2.432744 2.155341 18 6 -3.264662 1.683251 2.878348 19 1 -4.094107 -0.589648 0.512865 20 1 -1.337632 2.684622 0.286731 21 1 -4.603064 0.005906 2.848820 22 1 -1.858462 3.283181 2.614403 23 1 -3.496702 1.950462 3.901816 24 1 3.825285 0.587888 -2.417049 25 1 4.400360 0.436364 -0.771650 26 6 3.299350 -2.238417 -2.583493 27 6 4.433787 -1.438171 -1.946023 28 1 1.687196 -0.744294 4.612438 29 1 4.167092 -0.615907 1.133872 30 1 -0.101123 -0.415500 0.742725 31 1 3.584399 -3.272778 -2.781948 32 1 3.025611 -1.784580 -3.540528 33 1 4.782840 -1.964522 -1.053230 34 1 2.288784 -2.798548 -0.746560 35 1 1.171391 -2.442640 -2.067678 36 1 3.929998 -0.754916 3.570075 37 1 -0.332036 -0.588034 3.179473 38 1 5.287032 -1.325648 -2.616755 39 8 -1.883917 1.909191 -2.365545 40 1 -2.467628 2.668521 -2.302884 41 8 -3.625653 -0.202859 -2.095244 42 1 -3.515312 -0.770990 -2.861498 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.12648 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. Point Number 83 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 05:19:33 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.071432 -0.370922 -1.070591 2 6 0 2.049198 -0.504661 0.756362 3 6 0 3.176785 -0.603805 1.569404 4 6 0 0.789102 -0.498851 1.358360 5 6 0 3.046637 -0.686889 2.949457 6 6 0 0.657366 -0.595680 2.735977 7 6 0 1.787994 -0.683216 3.535906 8 8 0 -1.049569 -0.472344 -1.743297 9 14 0 -2.292861 0.555381 -1.537685 10 1 0 -0.147337 -0.111016 -1.751155 11 6 0 2.121800 -2.158817 -1.612396 12 6 0 3.843297 -0.078088 -1.553499 13 6 0 -2.679362 1.000969 0.223879 14 6 0 -3.595471 0.255653 0.971760 15 6 0 -2.057240 2.090960 0.840249 16 6 0 -3.885316 0.590994 2.287060 17 6 0 -2.344315 2.431239 2.155335 18 6 0 -3.262351 1.682131 2.878749 19 1 0 -4.096789 -0.587991 0.512347 20 1 0 -1.337138 2.683573 0.285815 21 1 0 -4.602609 0.006270 2.849315 22 1 0 -1.854736 3.280774 2.614553 23 1 0 -3.492956 1.948736 3.902699 24 1 0 3.824130 0.586184 -2.419161 25 1 0 4.397510 0.441565 -0.772486 26 6 0 3.304462 -2.240281 -2.578943 27 6 0 4.436163 -1.436902 -1.940605 28 1 0 1.690471 -0.746317 4.612174 29 1 0 4.167794 -0.616741 1.131822 30 1 0 -0.100641 -0.414429 0.743976 31 1 0 3.591395 -3.274757 -2.774054 32 1 0 3.032727 -1.789202 -3.537836 33 1 0 4.783655 -1.960414 -1.045530 34 1 0 2.288952 -2.798555 -0.744164 35 1 0 1.175260 -2.444996 -2.068953 36 1 0 3.932516 -0.756972 3.568147 37 1 0 -0.329751 -0.588320 3.180875 38 1 0 5.290962 -1.324903 -2.609455 39 8 0 -1.887162 1.910439 -2.366674 40 1 0 -2.470733 2.669822 -2.303330 41 8 0 -3.629521 -0.200790 -2.095808 42 1 0 -3.520792 -0.767611 -2.863428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831976 0.000000 3 C 2.871517 1.393671 0.000000 4 C 2.749644 1.396524 2.399289 0.000000 5 C 4.148691 2.416145 1.388664 2.768286 0.000000 6 C 4.066948 2.421644 2.776406 1.387285 2.400522 7 C 4.625762 2.797494 2.408771 2.402807 1.388567 8 O 3.194287 3.981419 5.371530 3.605786 6.232725 9 Si 4.485897 5.023924 6.396463 4.358552 7.084342 10 H 2.335307 3.356689 4.724271 3.270538 5.712167 11 C 1.868866 2.890072 3.695255 3.654718 4.881843 12 C 1.859693 2.955709 3.236223 4.240764 4.613233 13 C 5.111534 4.990966 6.219340 3.945472 6.562370 14 C 6.056203 5.699716 6.852686 4.465783 6.994088 15 C 5.172824 4.858716 5.931985 3.882940 6.181809 16 C 6.905212 6.225909 7.198322 4.888806 7.079810 17 C 6.144716 5.466223 6.327508 4.363359 6.278193 18 C 6.947054 6.123654 6.957181 4.845878 6.739479 19 H 6.371794 6.151393 7.349999 4.959396 7.548364 20 H 4.773691 4.674774 5.729743 3.974804 6.137791 21 H 7.749243 6.991998 7.907549 5.616818 7.681241 22 H 6.506148 5.746572 6.441932 4.780529 6.314900 23 H 7.815167 6.828914 7.513000 5.549807 7.114876 24 H 2.409698 3.797930 4.212337 4.965719 5.572008 25 H 2.481862 2.957582 2.840320 4.294823 4.117174 26 C 2.699998 3.963877 4.461293 4.986178 5.748278 27 C 2.735907 3.720256 3.821027 5.006412 5.138677 28 H 5.707878 3.879996 3.389379 3.385411 2.146473 29 H 3.050538 2.154526 1.083395 3.388330 2.136752 30 H 2.830627 2.151768 3.385073 1.084545 3.852757 31 H 3.693824 4.745066 5.115810 5.712736 6.304951 32 H 3.003815 4.588847 5.244981 5.538195 6.580293 33 H 3.143767 3.583754 3.355637 4.885828 4.538614 34 H 2.459120 2.751547 3.310252 3.458149 4.321579 35 H 2.470148 3.537099 4.542436 3.960186 5.637146 36 H 5.013039 3.393624 2.142327 3.851083 1.082808 37 H 4.887526 3.397744 3.859129 2.140420 3.385745 38 H 3.693718 4.744529 4.738416 6.057447 6.028727 39 O 4.749201 5.575033 6.888954 5.181018 7.703877 40 H 5.603305 6.314177 7.590070 5.837378 8.324700 41 O 5.794902 6.362002 7.740931 5.616436 8.382248 42 H 5.885966 6.648068 8.033328 6.039115 8.770818 6 7 8 9 10 6 C 0.000000 7 C 1.387757 0.000000 8 O 4.795074 5.997184 0.000000 9 Si 5.319113 6.627882 1.626121 0.000000 10 H 4.584409 5.659146 0.971927 2.256751 0.000000 11 C 4.847300 5.365989 3.594288 5.182825 3.059694 12 C 5.368209 5.522001 4.912392 6.168790 3.995662 13 C 4.471429 5.810617 2.949009 1.857697 3.398296 14 C 4.682291 6.036391 3.792511 2.843228 4.408893 15 C 4.263907 5.454214 3.776326 2.840439 3.900231 16 C 4.716532 5.947240 5.041421 4.143170 5.547295 17 C 4.302264 5.355538 5.030556 4.142450 5.152711 18 C 4.535746 5.615399 5.558910 4.659868 5.861288 19 H 5.248483 6.616770 3.793001 2.960420 4.577020 20 H 4.553552 5.627149 3.762951 2.961041 3.657130 21 H 5.295519 6.464256 5.826256 4.988209 6.405273 22 H 4.620854 5.461830 5.807326 4.986060 5.786091 23 H 5.006042 5.911864 6.611281 5.742773 6.884897 24 H 6.164467 6.420284 5.032913 6.180253 4.087159 25 H 5.232005 5.161099 5.607885 6.734950 4.681750 26 C 6.161186 6.489646 4.772996 6.342710 4.139314 27 C 6.071028 6.129683 5.573379 7.029317 4.775180 28 H 2.147117 1.082518 6.926391 7.441916 6.653804 29 H 3.859646 3.383413 5.958862 7.088032 5.214180 30 H 2.139040 3.381429 2.662771 3.309431 2.513945 31 H 6.793117 7.055774 5.518562 7.129028 5.003370 32 H 6.813778 7.267076 4.649691 6.153012 4.015140 33 H 5.760952 5.620923 6.060341 7.526521 5.313461 34 H 4.430137 4.800481 4.189898 5.733373 3.764625 35 H 5.174508 5.907093 2.991199 4.616532 2.701430 36 H 3.383066 2.146032 7.287909 8.157641 6.734793 37 H 1.082769 2.149395 4.977857 5.237046 4.958428 38 H 7.111654 7.102676 6.455960 7.886604 5.637845 39 O 6.228347 7.421204 2.601503 1.639512 2.737176 40 H 6.770755 7.967201 3.493787 2.255817 3.665531 41 O 6.471436 7.829330 2.618045 1.634000 3.500350 42 H 6.988555 8.315155 2.729252 2.239579 3.612266 11 12 13 14 15 11 C 0.000000 12 C 2.701195 0.000000 13 C 6.033847 6.846059 0.000000 14 C 6.722701 7.862798 1.397884 0.000000 15 C 6.445188 6.726897 1.398223 2.398291 0.000000 16 C 7.671548 8.656155 2.424690 1.387976 2.772187 17 C 7.430383 7.637979 2.426614 2.774782 1.388399 18 C 7.994520 8.557654 2.802177 2.404665 2.403105 19 H 6.756691 8.220261 2.148745 1.083566 3.382906 20 H 6.246294 6.151972 2.153267 3.386058 1.084959 21 H 8.355366 9.524979 3.403120 2.145164 3.855020 22 H 7.954186 7.818068 3.404826 3.857497 2.145884 23 H 8.877710 9.364760 3.885089 3.386361 3.385278 24 H 3.329239 1.091328 7.032291 8.164440 6.890473 25 H 3.556163 1.089575 7.168528 8.183197 6.854577 26 C 1.529556 2.452948 7.359868 8.151458 7.694048 27 C 2.446459 1.532225 7.826806 8.709407 7.895774 28 H 6.397380 6.564809 6.434717 6.495979 6.026848 29 H 3.754307 2.757969 7.094004 7.813769 6.794683 30 H 3.678943 4.576699 2.987249 3.565772 3.180334 31 H 2.180478 3.431020 8.160382 8.840021 8.588434 32 H 2.161880 2.742723 7.386712 8.273506 7.754422 33 H 2.728768 2.164592 8.128826 8.898886 8.171148 34 H 1.091344 3.236039 6.329110 6.848286 6.731056 35 H 1.089164 3.603659 5.655958 6.268917 6.283901 36 H 5.664087 5.167214 7.615210 8.027280 7.171425 37 H 5.608209 6.331585 4.097601 4.032047 3.954907 38 H 3.425366 2.182962 8.772886 9.710405 8.807080 39 O 5.761905 6.119939 2.857566 4.098998 3.216500 40 H 6.699589 6.926776 3.035684 4.221311 3.223065 41 O 6.094690 7.493475 2.779923 3.101528 4.042848 42 H 5.944693 7.511402 3.656137 3.970052 4.902105 16 17 18 19 20 16 C 0.000000 17 C 2.403859 0.000000 18 C 1.388798 1.388265 0.000000 19 H 2.141105 3.858280 3.383725 0.000000 20 H 3.857082 2.138500 3.381218 4.286038 0.000000 21 H 1.082840 3.385554 2.146082 2.463822 4.939918 22 H 3.386063 1.082718 2.146355 4.940993 2.459182 23 H 2.146555 2.146035 1.082927 4.277158 4.274270 24 H 9.032391 7.898099 8.915557 8.527214 6.193111 25 H 8.831102 7.614667 8.575780 8.652393 6.247623 26 C 9.131649 8.726120 9.396529 8.189301 7.348171 27 C 9.551571 8.815562 9.603211 8.919018 7.434128 28 H 6.187403 5.693191 5.782091 7.094083 6.296661 29 H 8.224705 7.262598 7.971426 8.287817 6.473954 30 H 4.209007 3.888937 4.353071 4.006616 3.366965 31 H 9.821411 9.596350 10.173435 8.782216 8.315945 32 H 9.351688 8.895893 9.635908 8.287152 7.329512 33 H 9.631557 8.963265 9.664695 9.119913 7.797641 34 H 7.668046 7.564721 8.001188 6.873361 6.653052 35 H 7.334951 7.349128 7.823383 6.156791 6.177321 36 H 8.035962 7.180484 7.628277 8.592800 7.097909 37 H 3.851197 3.771993 3.721071 4.616450 4.483467 38 H 10.575944 9.752399 10.598198 9.920612 8.269352 39 O 5.233622 4.574800 5.427498 4.406061 2.817084 40 H 5.233952 4.466833 5.334429 4.602765 2.826464 41 O 4.461153 5.162514 5.331644 2.677824 4.387106 42 H 5.339121 6.066690 6.248250 3.429270 5.157203 21 22 23 24 25 21 H 0.000000 22 H 4.281156 0.000000 23 H 2.472675 2.473340 0.000000 24 H 9.955053 8.052863 9.765357 0.000000 25 H 9.711286 7.656613 9.294535 1.749634 0.000000 26 C 9.850622 9.169066 10.284184 2.878279 3.413259 27 C 10.330802 9.087427 10.415261 2.167136 2.212382 28 H 6.578519 5.725072 5.885115 7.467780 6.142775 29 H 8.958677 7.325297 8.540874 3.764919 2.190701 30 H 4.987700 4.497825 5.202872 5.139114 4.823459 31 H 10.465617 10.083274 11.047713 3.884197 4.297342 32 H 10.115225 9.351141 10.579144 2.742300 3.806063 33 H 10.350827 9.215991 10.405226 3.048396 2.448095 34 H 8.262793 8.087605 8.806847 4.076622 3.865902 35 H 7.973822 7.993781 8.761150 4.040694 4.516188 36 H 8.599280 7.120746 7.910147 6.137074 4.527008 37 H 4.326752 4.197164 4.118682 7.070685 6.247938 38 H 11.377739 9.978152 11.414117 2.416622 2.700578 39 O 6.181105 5.166381 6.471869 5.863042 6.648017 40 H 6.179738 4.993825 6.330853 6.631761 7.381150 41 O 5.044207 6.120347 6.373477 7.502053 8.160701 42 H 5.865548 7.012377 7.291076 7.481845 8.278505 26 27 28 29 30 26 C 0.000000 27 C 1.527625 0.000000 28 H 7.519911 7.138252 0.000000 29 H 4.141376 3.191315 4.273964 0.000000 30 H 5.096102 5.369825 4.275650 4.290792 0.000000 31 H 1.091119 2.187689 8.035104 4.759533 5.847149 32 H 1.093978 2.155202 8.325378 4.946589 5.481051 33 H 2.148882 1.093607 6.561359 2.631654 5.426671 34 H 2.170103 2.809997 5.767167 3.436521 3.689007 35 H 2.198977 3.415584 6.912916 4.747918 3.696444 36 H 6.354633 5.573357 2.473232 2.451673 4.935548 37 H 7.007994 7.047240 2.480903 4.942402 2.453814 38 H 2.187471 1.091139 8.090131 3.969905 6.414347 39 O 6.650300 7.167333 8.280226 7.435631 4.274672 40 H 7.585377 8.043753 8.764121 8.165280 4.941256 41 O 7.243830 8.161331 8.578866 8.449186 4.534646 42 H 6.988117 8.038201 9.112757 8.665975 4.983526 31 32 33 34 35 31 H 0.000000 32 H 1.761348 0.000000 33 H 2.477252 3.050681 0.000000 34 H 2.458370 3.062124 2.648933 0.000000 35 H 2.650166 2.457207 3.781895 1.766459 0.000000 36 H 6.832212 7.236720 4.843420 5.046324 6.498367 37 H 7.619286 7.608512 6.774369 5.210439 5.768275 38 H 2.591824 2.485375 1.762696 3.829233 4.299506 39 O 7.554258 6.266121 7.824879 6.499776 5.332624 40 H 8.503470 7.189921 8.697545 7.415439 6.285663 41 O 7.877241 6.999147 8.659152 6.603306 5.303123 42 H 7.541682 6.666864 8.584368 6.509158 5.049526 36 37 38 39 40 36 H 0.000000 37 H 4.283147 0.000000 38 H 6.350644 8.103264 0.000000 39 O 8.729596 6.280496 7.877299 0.000000 40 H 9.339098 6.728729 8.734726 0.959807 0.000000 41 O 9.464362 6.235547 9.005692 2.750722 3.102623 42 H 9.844647 6.837286 8.833011 3.176077 3.637620 41 42 41 O 0.000000 42 H 0.960390 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3428763 0.1746758 0.1289942 Leave Link 202 at Thu Mar 1 05:19:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1936.9074592957 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029057809 Hartrees. Nuclear repulsion after empirical dispersion term = 1936.9045535148 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3717 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.21% GePol: Cavity surface area = 416.745 Ang**2 GePol: Cavity volume = 520.231 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158126976 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1936.8887408172 Hartrees. Leave Link 301 at Thu Mar 1 05:19:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43184 LenP2D= 92605. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.45D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 05:19:37 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 05:19:38 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000124 -0.000019 0.000104 Rot= 1.000000 0.000003 0.000007 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46361695948 Leave Link 401 at Thu Mar 1 05:19:46 2018, MaxMem= 3087007744 cpu: 94.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3569. Iteration 1 A*A^-1 deviation from orthogonality is 7.86D-15 for 3603 2852. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3569. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-14 for 1968 1916. E= -1479.02736894163 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02736894163 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.04D-06 MaxDP=3.93D-04 OVMax= 7.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.04D-06 CP: 1.00D+00 E= -1479.02739129201 Delta-E= -0.000022350382 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02739129201 IErMin= 2 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.112D+01 Coeff: -0.117D+00 0.112D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=8.87D-05 DE=-2.24D-05 OVMax= 2.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.11D+00 E= -1479.02739231215 Delta-E= -0.000001020137 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02739231215 IErMin= 3 ErrMin= 7.34D-06 ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 4.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-01 0.280D+00 0.761D+00 Coeff: -0.410D-01 0.280D+00 0.761D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=3.38D-05 DE=-1.02D-06 OVMax= 5.42D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.37D-07 CP: 1.00D+00 1.13D+00 9.15D-01 E= -1479.02739236320 Delta-E= -0.000000051053 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02739236320 IErMin= 4 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 6.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.831D-01 0.393D+00 0.688D+00 Coeff: 0.239D-02-0.831D-01 0.393D+00 0.688D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=2.01D-05 DE=-5.11D-08 OVMax= 2.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.13D+00 1.07D+00 8.13D-01 E= -1479.02739238657 Delta-E= -0.000000023368 Rises=F Damp=F DIIS: error= 7.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02739238657 IErMin= 5 ErrMin= 7.41D-07 ErrMax= 7.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.383D-01 0.837D-01 0.203D+00 0.749D+00 Coeff: 0.254D-02-0.383D-01 0.837D-01 0.203D+00 0.749D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=2.60D-06 DE=-2.34D-08 OVMax= 7.91D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.13D+00 1.08D+00 8.50D-01 1.02D+00 E= -1479.02739238730 Delta-E= -0.000000000732 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02739238730 IErMin= 6 ErrMin= 2.91D-07 ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 5.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-03-0.540D-02-0.123D-01-0.757D-03 0.295D+00 0.723D+00 Coeff: 0.708D-03-0.540D-02-0.123D-01-0.757D-03 0.295D+00 0.723D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=1.16D-06 DE=-7.32D-10 OVMax= 3.58D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.13D+00 1.09D+00 8.63D-01 1.10D+00 CP: 9.46D-01 E= -1479.02739238734 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 9.22D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02739238734 IErMin= 7 ErrMin= 9.22D-08 ErrMax= 9.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-04 0.329D-02-0.158D-01-0.279D-01 0.724D-02 0.258D+00 Coeff-Com: 0.775D+00 Coeff: -0.834D-04 0.329D-02-0.158D-01-0.279D-01 0.724D-02 0.258D+00 Coeff: 0.775D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.75D-09 MaxDP=5.94D-07 DE=-3.77D-11 OVMax= 1.56D-06 Error on total polarization charges = 0.00904 SCF Done: E(RM062X) = -1479.02739239 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0035 KE= 1.473809136222D+03 PE=-7.353516225206D+03 EE= 2.463790955780D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 05:32:17 2018, MaxMem= 3087007744 cpu: 8957.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 05:32:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61950540D+02 Leave Link 801 at Thu Mar 1 05:32:18 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 05:32:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 05:32:18 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 05:32:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 05:32:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43184 LenP2D= 92605. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 05:32:41 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 05:32:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 05:36:46 2018, MaxMem= 3087007744 cpu: 2936.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.82985684D-01-3.60635299D-02 2.78529968D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000167058 -0.000155249 -0.000121897 2 6 0.000040536 0.000004987 -0.000037744 3 6 0.000101928 -0.000069789 -0.000130139 4 6 0.000089896 0.000034073 0.000055310 5 6 0.000207937 -0.000138047 -0.000124324 6 6 0.000193458 -0.000036554 0.000064768 7 6 0.000249827 -0.000131973 -0.000030735 8 8 -0.000461314 0.000082018 -0.000318342 9 14 -0.000693958 0.000246866 -0.000305122 10 1 -0.000028156 -0.000004971 -0.000010228 11 6 0.000232922 -0.000118819 0.000109204 12 6 -0.000071601 0.000138007 0.000020410 13 6 -0.000129776 0.000041094 -0.000075614 14 6 -0.000132705 0.000078778 -0.000038994 15 6 0.000047721 -0.000075397 -0.000058760 16 6 0.000047677 0.000006225 0.000017821 17 6 0.000231824 -0.000150892 -0.000000560 18 6 0.000230450 -0.000114624 0.000040003 19 1 -0.000021906 0.000015224 -0.000003505 20 1 0.000004151 -0.000008998 -0.000007657 21 1 0.000003857 0.000003174 0.000004154 22 1 0.000030665 -0.000021796 0.000000342 23 1 0.000031562 -0.000015155 0.000006205 24 1 -0.000008048 -0.000020710 -0.000011829 25 1 -0.000031011 0.000038070 -0.000016784 26 6 0.000512492 -0.000185815 0.000453448 27 6 0.000235539 0.000133282 0.000545733 28 1 0.000027399 -0.000016737 -0.000001577 29 1 0.000005862 -0.000006664 -0.000016586 30 1 0.000004349 0.000008543 0.000010452 31 1 0.000055724 -0.000007464 0.000070155 32 1 0.000064490 -0.000042589 0.000031185 33 1 0.000000735 0.000039795 0.000057025 34 1 0.000000025 0.000002239 0.000015950 35 1 0.000038391 -0.000018755 -0.000008181 36 1 0.000020576 -0.000017164 -0.000016533 37 1 0.000019404 -0.000002228 0.000011929 38 1 0.000030057 0.000007708 0.000064485 39 8 -0.000429780 0.000165859 -0.000150556 40 1 -0.000025919 0.000011116 -0.000003621 41 8 -0.000512528 0.000223640 -0.000154019 42 1 -0.000045693 0.000079692 0.000064729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693958 RMS 0.000156398 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 05:36:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 300 Point Number: 83 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.071432 -0.370922 -1.070591 2 6 2.049198 -0.504661 0.756362 3 6 3.176785 -0.603805 1.569404 4 6 0.789102 -0.498851 1.358360 5 6 3.046637 -0.686889 2.949457 6 6 0.657366 -0.595680 2.735977 7 6 1.787994 -0.683216 3.535906 8 8 -1.049569 -0.472344 -1.743297 9 14 -2.292861 0.555381 -1.537685 10 1 -0.147337 -0.111016 -1.751155 11 6 2.121800 -2.158817 -1.612396 12 6 3.843297 -0.078088 -1.553499 13 6 -2.679362 1.000969 0.223879 14 6 -3.595471 0.255653 0.971760 15 6 -2.057240 2.090960 0.840249 16 6 -3.885316 0.590994 2.287060 17 6 -2.344315 2.431239 2.155335 18 6 -3.262351 1.682131 2.878749 19 1 -4.096789 -0.587991 0.512347 20 1 -1.337138 2.683573 0.285815 21 1 -4.602609 0.006270 2.849315 22 1 -1.854736 3.280774 2.614553 23 1 -3.492956 1.948736 3.902699 24 1 3.824130 0.586184 -2.419161 25 1 4.397510 0.441565 -0.772486 26 6 3.304462 -2.240281 -2.578943 27 6 4.436163 -1.436902 -1.940605 28 1 1.690471 -0.746317 4.612174 29 1 4.167794 -0.616741 1.131822 30 1 -0.100641 -0.414429 0.743976 31 1 3.591395 -3.274757 -2.774054 32 1 3.032727 -1.789202 -3.537836 33 1 4.783655 -1.960414 -1.045530 34 1 2.288952 -2.798555 -0.744164 35 1 1.175260 -2.444996 -2.068953 36 1 3.932516 -0.756972 3.568147 37 1 -0.329751 -0.588320 3.180875 38 1 5.290962 -1.324903 -2.609455 39 8 -1.887162 1.910439 -2.366674 40 1 -2.470733 2.669822 -2.303330 41 8 -3.629521 -0.200790 -2.095808 42 1 -3.520792 -0.767611 -2.863428 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.23799 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. Point Number 84 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 05:36:46 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.070743 -0.371536 -1.071074 2 6 0 2.049579 -0.504629 0.755968 3 6 0 3.177794 -0.604515 1.568095 4 6 0 0.789983 -0.498524 1.358924 5 6 0 3.048714 -0.688270 2.948189 6 6 0 0.659293 -0.596037 2.736619 7 6 0 1.790503 -0.684523 3.535600 8 8 0 -1.053079 -0.471741 -1.745662 9 14 0 -2.295834 0.556466 -1.538972 10 1 0 -0.150444 -0.111507 -1.752407 11 6 0 2.124137 -2.159978 -1.611295 12 6 0 3.842449 -0.076701 -1.553301 13 6 0 -2.680662 1.001384 0.223111 14 6 0 -3.596793 0.256458 0.971353 15 6 0 -2.056738 2.090229 0.839673 16 6 0 -3.884849 0.591046 2.287239 17 6 0 -2.341988 2.429726 2.155356 18 6 0 -3.260028 1.680997 2.879161 19 1 0 -4.099483 -0.586291 0.511796 20 1 0 -1.336612 2.682531 0.284932 21 1 0 -4.602163 0.006638 2.849797 22 1 0 -1.850977 3.278342 2.614747 23 1 0 -3.489188 1.946979 3.903600 24 1 0 3.822865 0.584493 -2.421321 25 1 0 4.394518 0.446871 -0.773350 26 6 0 3.309629 -2.242132 -2.574380 27 6 0 4.438518 -1.435558 -1.935137 28 1 0 1.693785 -0.748288 4.611905 29 1 0 4.168459 -0.617606 1.129716 30 1 0 -0.100207 -0.413391 0.745247 31 1 0 3.598510 -3.276719 -2.766074 32 1 0 3.039943 -1.793863 -3.535163 33 1 0 4.784398 -1.956192 -1.037736 34 1 0 2.289091 -2.798589 -0.741818 35 1 0 1.179172 -2.447400 -2.070336 36 1 0 3.935045 -0.759025 3.566160 37 1 0 -0.327461 -0.588569 3.182313 38 1 0 5.294917 -1.324073 -2.602043 39 8 0 -1.890374 1.911694 -2.367791 40 1 0 -2.473791 2.671144 -2.303798 41 8 0 -3.633334 -0.198713 -2.096508 42 1 0 -3.525162 -0.765618 -2.863750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832006 0.000000 3 C 2.871420 1.393699 0.000000 4 C 2.749794 1.396486 2.399298 0.000000 5 C 4.148641 2.416159 1.388645 2.768326 0.000000 6 C 4.067078 2.421617 2.776395 1.387311 2.400541 7 C 4.625791 2.797469 2.408745 2.402823 1.388582 8 O 3.197401 3.985689 5.375770 3.610547 6.237293 9 Si 4.488554 5.027453 6.400183 4.362691 7.088594 10 H 2.337841 3.359552 4.727151 3.273311 5.715143 11 C 1.869015 2.889581 3.692991 3.655489 4.879514 12 C 1.859680 2.954696 3.234728 4.239874 4.611663 13 C 5.112307 4.992714 6.221688 3.947806 6.565571 14 C 6.056967 5.701505 6.855100 4.468110 6.997367 15 C 5.171784 4.858203 5.932333 3.882665 6.183165 16 C 6.904630 6.225972 7.199129 4.889068 7.081511 17 C 6.142403 5.463935 6.326096 4.360986 6.277750 18 C 6.945097 6.121832 6.956149 4.843967 6.739318 19 H 6.373641 6.154450 7.353562 4.963085 7.552690 20 H 4.772436 4.673987 5.729838 3.974289 6.138918 21 H 7.748801 6.992222 7.908476 5.617217 7.683000 22 H 6.502828 5.742844 6.438990 4.776659 6.312856 23 H 7.812537 6.826119 7.510883 5.546816 7.113474 24 H 2.409790 3.798144 4.212517 4.966040 5.572331 25 H 2.481604 2.956840 2.840456 4.293371 4.116987 26 C 2.700721 3.962053 4.456374 4.985947 5.742937 27 C 2.735891 3.716948 3.814799 5.004066 5.131945 28 H 5.707915 3.879975 3.389356 3.385429 2.146483 29 H 3.050318 2.154554 1.083404 3.388335 2.136742 30 H 2.830865 2.151747 3.385099 1.084567 3.852819 31 H 3.694209 4.742199 5.109080 5.711550 6.297233 32 H 3.005677 4.588764 5.241832 5.540064 6.576950 33 H 3.142637 3.578218 3.346425 4.880996 4.528556 34 H 2.458999 2.750088 3.307484 3.456984 4.318173 35 H 2.470351 3.538356 4.541905 3.963510 5.636960 36 H 5.012954 3.393653 2.142327 3.851126 1.082811 37 H 4.887719 3.397722 3.859115 2.140453 3.385751 38 H 3.694115 4.741302 4.731810 6.055181 6.021192 39 O 4.752375 5.578505 6.892666 5.184773 7.708051 40 H 5.606274 6.317324 7.593544 5.840766 8.328691 41 O 5.798093 6.365980 7.745028 5.620999 8.386799 42 H 5.889239 6.651932 8.037215 6.043409 8.774990 6 7 8 9 10 6 C 0.000000 7 C 1.387745 0.000000 8 O 4.799845 6.001914 0.000000 9 Si 5.323694 6.632457 1.626152 0.000000 10 H 4.587134 5.662035 0.971887 2.257087 0.000000 11 C 4.847271 5.364588 3.600403 5.188492 3.064289 12 C 5.367085 5.520583 4.915206 6.170869 3.998005 13 C 4.474905 5.814309 2.948761 1.857681 3.397529 14 C 4.685849 6.040179 3.792483 2.843278 4.408128 15 C 4.265121 5.456055 3.775577 2.840343 3.898779 16 C 4.718086 5.949379 5.041104 4.143193 5.545999 17 C 4.301255 5.355475 5.029686 4.142377 5.150858 18 C 4.535006 5.615555 5.558227 4.659842 5.859522 19 H 5.253179 6.621554 3.793392 2.960522 4.576784 20 H 4.554494 5.628743 3.762065 2.960892 3.655734 21 H 5.297069 6.466391 5.826070 4.988261 6.404064 22 H 4.618129 5.460096 5.806283 4.985969 5.784023 23 H 5.003866 5.910615 6.610522 5.742752 6.882950 24 H 6.164916 6.420732 5.034577 6.182055 4.088893 25 H 5.230625 5.160232 5.609416 6.734909 4.682629 26 C 6.159596 6.485811 4.780615 6.350232 4.145758 27 C 6.067342 6.124132 5.578752 7.033961 4.779651 28 H 2.147103 1.082522 6.931119 7.446659 6.656661 29 H 3.859643 3.383405 5.962678 7.091363 5.216866 30 H 2.139104 3.381474 2.667583 3.313466 2.516333 31 H 6.790043 7.049785 5.526882 7.137393 5.010064 32 H 6.814509 7.265496 4.658664 6.162738 4.023321 33 H 5.754326 5.612125 6.064725 7.529567 5.316604 34 H 4.427979 4.797308 4.194285 5.737019 3.767364 35 H 5.177320 5.908298 2.998597 4.623984 2.706539 36 H 3.383084 2.146053 7.292419 8.161908 6.737778 37 H 1.082766 2.149370 4.982481 5.241768 4.960886 38 H 7.107767 7.096521 6.461958 7.892151 5.643062 39 O 6.232538 7.425580 2.601705 1.639507 2.738503 40 H 6.774695 7.971404 3.493947 2.255769 3.666759 41 O 6.476390 7.834198 2.618273 1.634028 3.500934 42 H 6.993036 8.319528 2.729043 2.239238 3.612709 11 12 13 14 15 11 C 0.000000 12 C 2.701111 0.000000 13 C 6.036999 6.846085 0.000000 14 C 6.725941 7.863027 1.397883 0.000000 15 C 6.446024 6.724754 1.398217 2.398296 0.000000 16 C 7.672980 8.654869 2.424679 1.387977 2.772180 17 C 7.429625 7.634368 2.426609 2.774795 1.388397 18 C 7.994155 8.554612 2.802166 2.404673 2.403099 19 H 6.761469 8.221836 2.148745 1.083567 3.382909 20 H 6.246788 6.149401 2.153264 3.386063 1.084962 21 H 8.356954 9.523953 3.403111 2.145164 3.855014 22 H 7.952125 7.813067 3.404825 3.857512 2.145888 23 H 8.876407 9.360873 3.885082 3.386371 3.385274 24 H 3.327753 1.091338 7.032971 8.165119 6.889925 25 H 3.557028 1.089602 7.166490 8.181766 6.849903 26 C 1.529599 2.452670 7.364098 8.155602 7.695649 27 C 2.446633 1.532185 7.828119 8.710730 7.894244 28 H 6.395803 6.563349 6.438839 6.500257 6.029373 29 H 3.751174 2.756345 7.096021 7.815894 6.794820 30 H 3.681245 4.576157 2.988806 3.567343 3.178843 31 H 2.180458 3.430807 8.164888 8.844438 8.589958 32 H 2.161946 2.742342 7.393467 8.280022 7.758964 33 H 2.729008 2.164616 8.127983 8.898124 8.166966 34 H 1.091341 3.237298 6.330034 6.849226 6.729628 35 H 1.089169 3.602858 5.661478 6.274756 6.287237 36 H 5.661104 5.165561 7.618569 8.030742 7.173106 37 H 5.608774 6.330576 4.101510 4.036205 3.956554 38 H 3.425516 2.182994 8.774913 9.712350 8.806231 39 O 5.767764 6.122285 2.857620 4.098970 3.216734 40 H 6.705241 6.928837 3.035813 4.221191 3.223788 41 O 6.101678 7.496485 2.780009 3.101659 4.043027 42 H 5.952098 7.514890 3.655706 3.969608 4.901782 16 17 18 19 20 16 C 0.000000 17 C 2.403863 0.000000 18 C 1.388800 1.388267 0.000000 19 H 2.141118 3.858294 3.383740 0.000000 20 H 3.857078 2.138499 3.381216 4.286038 0.000000 21 H 1.082840 3.385556 2.146081 2.463838 4.939915 22 H 3.386068 1.082719 2.146357 4.941009 2.459187 23 H 2.146561 2.146036 1.082930 4.277178 4.274270 24 H 9.032133 7.896599 8.914303 8.528629 6.192396 25 H 8.828131 7.608517 8.570645 8.652576 6.242113 26 C 9.133606 8.725677 9.396406 8.195196 7.349526 27 C 9.550603 8.811799 9.599894 8.922231 7.432327 28 H 6.190238 5.694021 5.783086 7.099232 6.298931 29 H 8.225355 7.261135 7.970354 8.291060 6.473822 30 H 4.208343 3.885525 4.350232 4.009814 3.365311 31 H 9.823250 9.595494 10.172864 8.788739 8.317255 32 H 9.356329 8.898646 9.638871 8.295030 7.333857 33 H 9.628069 8.956422 9.658364 9.121460 7.793200 34 H 7.666965 7.561467 7.998181 6.876023 6.651512 35 H 7.339272 7.351285 7.826089 6.164036 6.180020 36 H 8.037977 7.180505 7.628548 8.597245 7.099376 37 H 3.853266 3.771348 3.720588 4.621669 4.484786 38 H 10.575484 9.749162 10.595334 9.924468 8.268293 39 O 5.233674 4.575060 5.427677 4.405918 2.817407 40 H 5.234072 4.467629 5.334943 4.602318 2.827512 41 O 4.461414 5.162810 5.331974 2.677828 4.387226 42 H 5.338782 6.066428 6.247979 3.428748 5.156905 21 22 23 24 25 21 H 0.000000 22 H 4.281158 0.000000 23 H 2.472678 2.473339 0.000000 24 H 9.954883 8.050545 9.763561 0.000000 25 H 9.708823 7.648700 9.288541 1.749725 0.000000 26 C 9.852670 9.167034 10.282840 2.876916 3.413419 27 C 10.330025 9.081852 10.410616 2.167027 2.212516 28 H 6.581329 5.724310 5.884673 7.468304 6.141933 29 H 8.959473 7.322385 8.538799 3.764882 2.192230 30 H 4.987300 4.493230 5.199205 5.139398 4.821694 31 H 10.467544 10.080623 11.045680 3.883058 4.297639 32 H 10.119847 9.352526 10.581052 2.740472 3.805703 33 H 10.347615 9.207017 10.397296 3.048595 2.448800 34 H 8.261863 8.083055 8.802775 4.076572 3.868699 35 H 7.978336 7.994743 8.763108 4.037905 4.516351 36 H 8.601357 7.119239 7.909208 6.137390 4.527322 37 H 4.328731 4.194786 4.116525 7.071209 6.246318 38 H 11.377413 9.973009 11.409806 2.417068 2.700201 39 O 6.181121 5.166717 6.472078 5.865614 6.647392 40 H 6.179732 4.994864 6.331448 6.634441 7.379927 41 O 5.044475 6.120672 6.373858 7.504254 8.161736 42 H 5.865230 7.012163 7.290850 7.484119 8.280171 26 27 28 29 30 26 C 0.000000 27 C 1.527607 0.000000 28 H 7.515665 7.132297 0.000000 29 H 4.134852 3.183599 4.273960 0.000000 30 H 5.098156 5.369292 4.275700 4.290807 0.000000 31 H 1.091131 2.187680 8.028420 4.751095 5.848806 32 H 1.093975 2.155105 8.323467 4.941480 5.485267 33 H 2.148948 1.093628 6.552050 2.620885 5.423894 34 H 2.170121 2.811032 5.763720 3.433853 3.689075 35 H 2.198873 3.415470 6.914055 4.745979 3.701555 36 H 6.347990 5.565559 2.473246 2.451681 4.935613 37 H 7.007297 7.044163 2.480862 4.942397 2.453900 38 H 2.187456 1.091152 8.083362 3.961569 6.414129 39 O 6.658603 7.172598 8.284797 7.439044 4.278051 40 H 7.593514 8.048660 8.768589 8.168499 4.944182 41 O 7.253183 8.167657 8.583882 8.452927 4.539234 42 H 6.998443 8.045579 9.117188 8.669572 4.987909 31 32 33 34 35 31 H 0.000000 32 H 1.761351 0.000000 33 H 2.477352 3.050675 0.000000 34 H 2.457804 3.062031 2.650237 0.000000 35 H 2.650475 2.456684 3.782222 1.766413 0.000000 36 H 6.822700 7.231936 4.832232 5.042585 6.497348 37 H 7.617264 7.610298 6.768331 5.208583 5.771960 38 H 2.591819 2.485221 1.762743 3.830095 4.299294 39 O 7.563472 6.277096 7.828293 6.503729 5.339691 40 H 8.512556 7.200959 8.700371 7.419085 6.292705 41 O 7.888093 7.010482 8.664176 6.608303 5.312014 42 H 7.553931 6.678973 8.590726 6.514684 5.058523 36 37 38 39 40 36 H 0.000000 37 H 4.283147 0.000000 38 H 6.341550 8.100054 0.000000 39 O 8.733844 6.284718 7.883747 0.000000 40 H 9.343214 6.732747 8.740911 0.959810 0.000000 41 O 9.468903 6.240732 9.013083 2.750513 3.102191 42 H 9.848781 6.841895 8.841614 3.175926 3.637342 41 42 41 O 0.000000 42 H 0.960074 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3428536 0.1745685 0.1289314 Leave Link 202 at Thu Mar 1 05:36:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1936.6723071521 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029049791 Hartrees. Nuclear repulsion after empirical dispersion term = 1936.6694021730 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3716 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.84D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 416.811 Ang**2 GePol: Cavity volume = 520.316 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158128110 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1936.6535893619 Hartrees. Leave Link 301 at Thu Mar 1 05:36:47 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43183 LenP2D= 92589. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.45D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 05:36:50 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 05:36:51 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000131 -0.000025 0.000113 Rot= 1.000000 0.000005 0.000006 -0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46367223078 Leave Link 401 at Thu Mar 1 05:36:58 2018, MaxMem= 3087007744 cpu: 93.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2982. Iteration 1 A*A^-1 deviation from orthogonality is 8.39D-15 for 3235 731. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2308. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-14 for 1967 1915. E= -1479.02742330176 DIIS: error= 1.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02742330176 IErMin= 1 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.97D-06 MaxDP=3.80D-04 OVMax= 7.95D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.97D-06 CP: 1.00D+00 E= -1479.02744553221 Delta-E= -0.000022230459 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02744553221 IErMin= 2 ErrMin= 2.95D-05 ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-07 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.112D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=5.36D-05 DE=-2.22D-05 OVMax= 2.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.11D+00 E= -1479.02744654724 Delta-E= -0.000001015021 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02744654724 IErMin= 3 ErrMin= 6.66D-06 ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-08 BMatP= 4.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-01 0.274D+00 0.766D+00 Coeff: -0.402D-01 0.274D+00 0.766D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.41D-07 MaxDP=3.72D-05 DE=-1.02D-06 OVMax= 5.79D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.15D-07 CP: 1.00D+00 1.13D+00 9.67D-01 E= -1479.02744659645 Delta-E= -0.000000049215 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02744659645 IErMin= 4 ErrMin= 4.35D-06 ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 6.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-02-0.827D-01 0.403D+00 0.677D+00 Coeff: 0.224D-02-0.827D-01 0.403D+00 0.677D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=1.64D-05 DE=-4.92D-08 OVMax= 2.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.13D+00 1.12D+00 7.85D-01 E= -1479.02744662069 Delta-E= -0.000000024243 Rises=F Damp=F DIIS: error= 7.52D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02744662069 IErMin= 5 ErrMin= 7.52D-07 ErrMax= 7.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-10 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.378D-01 0.844D-01 0.197D+00 0.754D+00 Coeff: 0.248D-02-0.378D-01 0.844D-01 0.197D+00 0.754D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=2.89D-06 DE=-2.42D-08 OVMax= 8.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 1.13D+00 1.13D+00 8.37D-01 1.01D+00 E= -1479.02744662150 Delta-E= -0.000000000808 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02744662150 IErMin= 6 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-11 BMatP= 5.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-03-0.493D-02-0.134D-01-0.327D-02 0.287D+00 0.734D+00 Coeff: 0.679D-03-0.493D-02-0.134D-01-0.327D-02 0.287D+00 0.734D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.26D-06 DE=-8.08D-10 OVMax= 3.77D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.13D+00 1.14D+00 8.46D-01 1.09D+00 CP: 9.76D-01 E= -1479.02744662145 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1479.02744662150 IErMin= 7 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 9.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-04 0.312D-02-0.160D-01-0.269D-01 0.103D-01 0.266D+00 Coeff-Com: 0.763D+00 Coeff: -0.640D-04 0.312D-02-0.160D-01-0.269D-01 0.103D-01 0.266D+00 Coeff: 0.763D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.76D-09 MaxDP=5.87D-07 DE= 5.28D-11 OVMax= 1.61D-06 Error on total polarization charges = 0.00904 SCF Done: E(RM062X) = -1479.02744662 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0035 KE= 1.473808946474D+03 PE=-7.353043987367D+03 EE= 2.463554004910D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 05:49:30 2018, MaxMem= 3087007744 cpu: 8956.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 05:49:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61892294D+02 Leave Link 801 at Thu Mar 1 05:49:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 05:49:31 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 05:49:31 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 05:49:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 05:49:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43183 LenP2D= 92589. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 05:49:53 2018, MaxMem= 3087007744 cpu: 263.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 05:49:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 05:53:58 2018, MaxMem= 3087007744 cpu: 2934.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.85268459D-01-3.68764500D-02 2.80777647D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000179935 -0.000164615 -0.000125719 2 6 0.000034842 0.000000673 -0.000038827 3 6 0.000096720 -0.000071376 -0.000131070 4 6 0.000084308 0.000031220 0.000056330 5 6 0.000204137 -0.000135107 -0.000126442 6 6 0.000190262 -0.000033771 0.000064841 7 6 0.000246277 -0.000126488 -0.000030925 8 8 -0.000456562 0.000082889 -0.000306430 9 14 -0.000676566 0.000249412 -0.000289989 10 1 -0.000030820 -0.000005381 -0.000009879 11 6 0.000229441 -0.000122125 0.000101297 12 6 -0.000074796 0.000140565 0.000017005 13 6 -0.000126215 0.000045709 -0.000074698 14 6 -0.000130676 0.000080250 -0.000038378 15 6 0.000048959 -0.000072572 -0.000054150 16 6 0.000048050 0.000007469 0.000016623 17 6 0.000230790 -0.000148870 0.000001551 18 6 0.000226748 -0.000115201 0.000040257 19 1 -0.000020500 0.000016556 -0.000002848 20 1 0.000004185 -0.000008655 -0.000006929 21 1 0.000003890 0.000003211 0.000003666 22 1 0.000029437 -0.000022586 -0.000000054 23 1 0.000030814 -0.000015634 0.000004514 24 1 -0.000008213 -0.000023748 -0.000007038 25 1 -0.000034661 0.000034365 -0.000022123 26 6 0.000509323 -0.000182679 0.000447906 27 6 0.000229896 0.000141025 0.000544584 28 1 0.000027008 -0.000015341 -0.000002823 29 1 0.000005220 -0.000006733 -0.000016510 30 1 0.000004290 0.000007700 0.000011381 31 1 0.000052852 -0.000001172 0.000070199 32 1 0.000065620 -0.000043682 0.000035974 33 1 -0.000003190 0.000042739 0.000049478 34 1 -0.000001165 0.000003591 0.000011559 35 1 0.000040283 -0.000017847 -0.000006807 36 1 0.000019665 -0.000016407 -0.000017154 37 1 0.000018963 -0.000001662 0.000011949 38 1 0.000026494 0.000009375 0.000066122 39 8 -0.000418061 0.000165224 -0.000144447 40 1 -0.000024273 0.000010003 -0.000004254 41 8 -0.000493424 0.000399399 0.000107975 42 1 -0.000029418 -0.000119720 -0.000205720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676566 RMS 0.000157678 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 05:53:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 300 Point Number: 84 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.070743 -0.371536 -1.071074 2 6 2.049579 -0.504629 0.755968 3 6 3.177794 -0.604515 1.568095 4 6 0.789983 -0.498524 1.358924 5 6 3.048714 -0.688270 2.948189 6 6 0.659293 -0.596037 2.736619 7 6 1.790503 -0.684523 3.535600 8 8 -1.053079 -0.471741 -1.745662 9 14 -2.295834 0.556466 -1.538972 10 1 -0.150444 -0.111507 -1.752407 11 6 2.124137 -2.159978 -1.611295 12 6 3.842449 -0.076701 -1.553301 13 6 -2.680662 1.001384 0.223111 14 6 -3.596793 0.256458 0.971353 15 6 -2.056738 2.090229 0.839673 16 6 -3.884849 0.591046 2.287239 17 6 -2.341988 2.429726 2.155356 18 6 -3.260028 1.680997 2.879161 19 1 -4.099483 -0.586291 0.511796 20 1 -1.336612 2.682531 0.284932 21 1 -4.602163 0.006638 2.849797 22 1 -1.850977 3.278342 2.614747 23 1 -3.489188 1.946979 3.903600 24 1 3.822865 0.584493 -2.421321 25 1 4.394518 0.446871 -0.773350 26 6 3.309629 -2.242132 -2.574380 27 6 4.438518 -1.435558 -1.935137 28 1 1.693785 -0.748288 4.611905 29 1 4.168459 -0.617606 1.129716 30 1 -0.100207 -0.413391 0.745247 31 1 3.598510 -3.276719 -2.766074 32 1 3.039943 -1.793863 -3.535163 33 1 4.784398 -1.956192 -1.037736 34 1 2.289091 -2.798589 -0.741818 35 1 1.179172 -2.447400 -2.070336 36 1 3.935045 -0.759025 3.566160 37 1 -0.327461 -0.588569 3.182313 38 1 5.294917 -1.324073 -2.602043 39 8 -1.890374 1.911694 -2.367791 40 1 -2.473791 2.671144 -2.303798 41 8 -3.633334 -0.198713 -2.096508 42 1 -3.525162 -0.765618 -2.863750 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 9.34949 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. Point Number 85 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 05:53:59 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.070005 -0.372199 -1.071570 2 6 0 2.049900 -0.504645 0.755562 3 6 0 3.178758 -0.605245 1.566754 4 6 0 0.790818 -0.498226 1.359505 5 6 0 3.050774 -0.689622 2.946889 6 6 0 0.661206 -0.596359 2.737281 7 6 0 1.793011 -0.685769 3.535289 8 8 0 -1.056463 -0.471095 -1.747962 9 14 0 -2.298717 0.557488 -1.540264 10 1 0 -0.153480 -0.111867 -1.753566 11 6 0 2.126463 -2.161157 -1.610255 12 6 0 3.841521 -0.075299 -1.553115 13 6 0 -2.681953 1.001794 0.222326 14 6 0 -3.598109 0.257277 0.970938 15 6 0 -2.056226 2.089489 0.839090 16 6 0 -3.884386 0.591108 2.287398 17 6 0 -2.339658 2.428196 2.155366 18 6 0 -3.257711 1.679855 2.879558 19 1 0 -4.102154 -0.584585 0.511255 20 1 0 -1.336059 2.681478 0.284061 21 1 0 -4.601721 0.007008 2.850248 22 1 0 -1.847203 3.275876 2.614930 23 1 0 -3.485431 1.945201 3.904479 24 1 0 3.821505 0.582783 -2.423467 25 1 0 4.391412 0.452194 -0.774277 26 6 0 3.314814 -2.243937 -2.569797 27 6 0 4.440820 -1.434118 -1.929652 28 1 0 1.697122 -0.750133 4.611631 29 1 0 4.169069 -0.618501 1.127561 30 1 0 -0.099833 -0.412424 0.746561 31 1 0 3.605669 -3.278588 -2.758039 32 1 0 3.047227 -1.798503 -3.532448 33 1 0 4.785042 -1.951853 -1.029957 34 1 0 2.289166 -2.798676 -0.739581 35 1 0 1.183109 -2.449799 -2.071812 36 1 0 3.937573 -0.761025 3.564116 37 1 0 -0.325174 -0.588752 3.183794 38 1 0 5.298823 -1.323083 -2.594565 39 8 0 -1.893519 1.912922 -2.368917 40 1 0 -2.476845 2.672385 -2.304259 41 8 0 -3.637030 -0.196775 -2.096881 42 1 0 -3.531704 -0.760711 -2.867631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832037 0.000000 3 C 2.871306 1.393726 0.000000 4 C 2.749969 1.396451 2.399305 0.000000 5 C 4.148575 2.416170 1.388622 2.768361 0.000000 6 C 4.067223 2.421588 2.776379 1.387334 2.400556 7 C 4.625819 2.797441 2.408715 2.402832 1.388596 8 O 3.200326 3.989768 5.379817 3.615180 6.241696 9 Si 4.491072 5.030847 6.403768 4.366740 7.092735 10 H 2.340252 3.362274 4.729879 3.276001 5.717982 11 C 1.869155 2.889115 3.690741 3.656331 4.877225 12 C 1.859652 2.953682 3.233215 4.238987 4.610066 13 C 5.113035 4.994410 6.223985 3.950110 6.568736 14 C 6.057689 5.703238 6.857468 4.470397 7.000618 15 C 5.170716 4.857652 5.932633 3.882365 6.184475 16 C 6.904014 6.225990 7.199902 4.889291 7.083195 17 C 6.140070 5.461615 6.324646 4.358581 6.277266 18 C 6.943119 6.119978 6.955089 4.842023 6.739135 19 H 6.375420 6.157422 7.357049 4.966705 7.556965 20 H 4.771158 4.673159 5.729871 3.973752 6.139974 21 H 7.748315 6.992393 7.909365 5.617566 7.684746 22 H 6.499481 5.739077 6.435997 4.772745 6.310750 23 H 7.809883 6.823292 7.508738 5.543784 7.112050 24 H 2.409848 3.798330 4.212648 4.966339 5.572590 25 H 2.481317 2.956117 2.840622 4.291923 4.116811 26 C 2.701414 3.960197 4.451390 4.985727 5.737546 27 C 2.735825 3.713596 3.808502 5.001696 5.125149 28 H 5.707946 3.879946 3.389323 3.385435 2.146486 29 H 3.050067 2.154582 1.083413 3.388340 2.136726 30 H 2.831151 2.151729 3.385122 1.084583 3.852870 31 H 3.694528 4.739258 5.102240 5.710338 6.289424 32 H 3.007528 4.588656 5.238609 5.541958 6.573540 33 H 3.141412 3.572603 3.337126 4.876104 4.518430 34 H 2.458870 2.748687 3.304799 3.455905 4.314883 35 H 2.470525 3.539632 4.541383 3.966921 5.636821 36 H 5.012842 3.393672 2.142317 3.851161 1.082811 37 H 4.887934 3.397699 3.859096 2.140482 3.385753 38 H 3.694450 4.738005 4.725097 6.052864 6.013543 39 O 4.755460 5.581895 6.896278 5.188490 7.712137 40 H 5.609176 6.320399 7.596936 5.844104 8.332600 41 O 5.801059 6.369647 7.748809 5.625239 8.391022 42 H 5.895415 6.659385 8.044764 6.051592 8.783092 6 7 8 9 10 6 C 0.000000 7 C 1.387730 0.000000 8 O 4.804527 6.006524 0.000000 9 Si 5.328217 6.636955 1.626136 0.000000 10 H 4.589787 5.664819 0.971830 2.257338 0.000000 11 C 4.847333 5.363262 3.606424 5.194049 3.068920 12 C 5.365949 5.519142 4.917812 6.172772 4.000194 13 C 4.478370 5.817980 2.948500 1.857687 3.396699 14 C 4.689395 6.043956 3.792480 2.843358 4.407341 15 C 4.266303 5.457854 3.774778 2.840273 3.897213 16 C 4.719627 5.951511 5.040789 4.143244 5.544657 17 C 4.300203 5.355364 5.028763 4.142332 5.148888 18 C 4.534236 5.615688 5.557519 4.659850 5.857675 19 H 5.257844 6.626310 3.793833 2.960649 4.576560 20 H 4.555389 5.630268 3.761118 2.960778 3.654202 21 H 5.298605 6.468525 5.825888 4.988332 6.402818 22 H 4.615332 5.458283 5.805161 4.985894 5.781804 23 H 5.001648 5.909336 6.609725 5.742758 6.880908 24 H 6.165321 6.421121 5.036024 6.183673 4.090454 25 H 5.229238 5.159361 5.610692 6.734660 4.683291 26 C 6.158021 6.481963 4.788156 6.357645 4.152230 27 C 6.063628 6.118538 5.583954 7.038429 4.784030 28 H 2.147081 1.082520 6.935742 7.451337 6.659418 29 H 3.859637 3.383391 5.966284 7.094540 5.219387 30 H 2.139153 3.381505 2.672308 3.317437 2.518700 31 H 6.786955 7.043750 5.535137 7.145644 5.016801 32 H 6.815258 7.263893 4.667620 6.172407 4.031586 33 H 5.747649 5.603275 6.068885 7.532387 5.319602 34 H 4.425949 4.794274 4.198535 5.740523 3.770097 35 H 5.180251 5.909600 3.005966 4.631353 2.711767 36 H 3.383098 2.146075 7.296754 8.166057 6.740613 37 H 1.082764 2.149341 4.987068 5.246472 4.963308 38 H 7.103816 7.090275 6.467788 7.897513 5.648180 39 O 6.236695 7.429895 2.601881 1.639528 2.739737 40 H 6.778581 7.975537 3.494055 2.255706 3.667880 41 O 6.481020 7.838737 2.618458 1.633957 3.501456 42 H 7.001609 8.328000 2.732097 2.240493 3.615873 11 12 13 14 15 11 C 0.000000 12 C 2.701017 0.000000 13 C 6.040155 6.846023 0.000000 14 C 6.729198 7.863177 1.397880 0.000000 15 C 6.446873 6.722527 1.398217 2.398289 0.000000 16 C 7.674436 8.653513 2.424672 1.387972 2.772167 17 C 7.428884 7.630682 2.426610 2.774790 1.388395 18 C 7.993818 8.551506 2.802168 2.404669 2.403098 19 H 6.766243 8.223318 2.148733 1.083560 3.382894 20 H 6.247288 6.146737 2.153271 3.386062 1.084964 21 H 8.358558 9.522853 3.403099 2.145152 3.855000 22 H 7.950066 7.807981 3.404821 3.857502 2.145883 23 H 8.875124 9.356922 3.885080 3.386362 3.385271 24 H 3.326212 1.091323 7.033545 8.165698 6.889279 25 H 3.557872 1.089594 7.164339 8.180233 6.845124 26 C 1.529624 2.452357 7.368306 8.159741 7.697217 27 C 2.446803 1.532099 7.829340 8.711982 7.892613 28 H 6.394309 6.561855 6.442945 6.504537 6.031844 29 H 3.748021 2.754701 7.097979 7.817965 6.794904 30 H 3.683618 4.575635 2.990348 3.568863 3.177358 31 H 2.180392 3.430529 8.169359 8.848843 8.591428 32 H 2.161978 2.741914 7.400236 8.286568 7.763508 33 H 2.729212 2.164575 8.127008 8.897251 8.162642 34 H 1.091319 3.238585 6.330945 6.850163 6.728209 35 H 1.089159 3.602007 5.667034 6.280656 6.290610 36 H 5.658145 5.163865 7.621890 8.034178 7.174735 37 H 5.609446 6.329557 4.105428 4.040372 3.958176 38 H 3.425653 2.182959 8.776828 9.714204 8.805247 39 O 5.773555 6.124478 2.857678 4.098954 3.216979 40 H 6.710828 6.930782 3.035881 4.221007 3.224489 41 O 6.108475 7.499278 2.779831 3.101482 4.043002 42 H 5.962978 7.520784 3.657367 3.971815 4.903106 16 17 18 19 20 16 C 0.000000 17 C 2.403853 0.000000 18 C 1.388793 1.388268 0.000000 19 H 2.141113 3.858283 3.383731 0.000000 20 H 3.857068 2.138492 3.381212 4.286031 0.000000 21 H 1.082840 3.385549 2.146075 2.463826 4.939904 22 H 3.386055 1.082715 2.146356 4.940993 2.459172 23 H 2.146552 2.146037 1.082926 4.277165 4.274263 24 H 9.031782 7.895011 8.912965 8.529930 6.191583 25 H 8.825077 7.602283 8.565439 8.652639 6.236482 26 C 9.135552 8.725196 9.396260 8.201081 7.350839 27 C 9.549561 8.807936 9.596494 8.925364 7.430410 28 H 6.193079 5.694788 5.784055 7.104371 6.301111 29 H 8.225966 7.259634 7.969253 8.294222 6.473623 30 H 4.207624 3.882097 4.347356 4.012926 3.363687 31 H 9.825065 9.594574 10.172248 8.795252 8.318499 32 H 9.360989 8.901391 9.641838 8.302938 7.338199 33 H 9.624473 8.949440 9.651916 9.122884 7.788600 34 H 7.665898 7.558236 7.995202 6.878645 6.649977 35 H 7.343660 7.353487 7.828857 6.171326 6.182746 36 H 8.039982 7.180483 7.628802 8.601645 7.100759 37 H 3.855333 3.770649 3.720069 4.626885 4.486062 38 H 10.574924 9.745786 10.592352 9.928235 8.267083 39 O 5.233738 4.575335 5.427876 4.405792 2.817753 40 H 5.234138 4.468412 5.335431 4.601804 2.828581 41 O 4.461373 5.162873 5.332033 2.677519 4.387219 42 H 5.340985 6.067998 6.249929 3.431224 5.157779 21 22 23 24 25 21 H 0.000000 22 H 4.281149 0.000000 23 H 2.472670 2.473342 0.000000 24 H 9.954613 8.048133 9.761680 0.000000 25 H 9.706277 7.640695 9.282483 1.749764 0.000000 26 C 9.854703 9.164941 10.281462 2.875499 3.413513 27 C 10.329174 9.076151 10.405880 2.166863 2.212579 28 H 6.584160 5.723444 5.884195 7.468753 6.141074 29 H 8.960228 7.319425 8.536699 3.764795 2.193812 30 H 4.986824 4.488615 5.195490 5.139690 4.819937 31 H 10.469445 10.077877 11.043587 3.881844 4.297841 32 H 10.124480 9.353878 10.582950 2.738589 3.805256 33 H 10.344296 9.197882 10.389246 3.048714 2.449440 34 H 8.260936 8.078520 8.798729 4.076494 3.871537 35 H 7.982909 7.995730 8.765122 4.035016 4.516455 36 H 8.603431 7.117665 7.908255 6.137625 4.527640 37 H 4.330709 4.192319 4.114309 7.071692 6.244684 38 H 11.376990 9.967696 11.405366 2.417451 2.699713 39 O 6.181145 5.167061 6.472305 5.868027 6.646574 40 H 6.179666 4.995905 6.332019 6.637007 7.378553 41 O 5.044427 6.120780 6.373960 7.506272 8.162495 42 H 5.867577 7.013562 7.292844 7.488121 8.284264 26 27 28 29 30 26 C 0.000000 27 C 1.527574 0.000000 28 H 7.511410 7.126296 0.000000 29 H 4.128226 3.175788 4.273944 0.000000 30 H 5.100243 5.368753 4.275729 4.290822 0.000000 31 H 1.091116 2.187641 8.021700 4.742507 5.850458 32 H 1.093943 2.154955 8.321531 4.936255 5.489546 33 H 2.148952 1.093614 6.542697 2.610006 5.421058 34 H 2.170111 2.812100 5.760426 3.431242 3.689191 35 H 2.198757 3.415333 6.915308 4.744007 3.706759 36 H 6.341273 5.557679 2.473262 2.451674 4.935664 37 H 7.006637 7.041070 2.480815 4.942388 2.453971 38 H 2.187436 1.091149 8.076495 3.953100 6.413884 39 O 6.666825 7.177707 8.289307 7.442340 4.281442 40 H 7.601581 8.053433 8.772979 8.171627 4.947094 41 O 7.262414 8.173778 8.588569 8.456363 4.543505 42 H 7.011667 8.055707 9.125793 8.676617 4.996141 31 32 33 34 35 31 H 0.000000 32 H 1.761311 0.000000 33 H 2.477381 3.050571 0.000000 34 H 2.457167 3.061880 2.651571 0.000000 35 H 2.650772 2.456131 3.782504 1.766329 0.000000 36 H 6.813071 7.227053 4.820973 5.038956 6.496362 37 H 7.615256 7.612128 6.762252 5.206862 5.775795 38 H 2.591813 2.485021 1.762759 3.830976 4.299053 39 O 7.572598 6.288040 7.831505 6.507591 5.346704 40 H 8.521559 7.211980 8.703013 7.422640 6.299688 41 O 7.898822 7.021801 8.668907 6.613015 5.320761 42 H 7.569267 6.693380 8.600241 6.524142 5.071076 36 37 38 39 40 36 H 0.000000 37 H 4.283145 0.000000 38 H 6.332319 8.096790 0.000000 39 O 8.737992 6.288933 7.890020 0.000000 40 H 9.347239 6.736723 8.746945 0.959810 0.000000 41 O 9.473114 6.245605 9.020296 2.750392 3.101792 42 H 9.856848 6.850631 8.852629 3.175009 3.635418 41 42 41 O 0.000000 42 H 0.960819 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3428371 0.1744644 0.1288707 Leave Link 202 at Thu Mar 1 05:53:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1936.4439337531 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029041383 Hartrees. Nuclear repulsion after empirical dispersion term = 1936.4410296148 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3719 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.13% GePol: Cavity surface area = 416.872 Ang**2 GePol: Cavity volume = 520.394 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158131601 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1936.4252164547 Hartrees. Leave Link 301 at Thu Mar 1 05:54:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43179 LenP2D= 92584. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.45D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 05:54:03 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 05:54:03 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000118 -0.000006 0.000093 Rot= 1.000000 0.000001 0.000008 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46374100755 Leave Link 401 at Thu Mar 1 05:54:11 2018, MaxMem= 3087007744 cpu: 92.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 5.00D-15 for 1518 1148. Iteration 1 A^-1*A deviation from unit magnitude is 2.04D-14 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-14 for 1969 1917. E= -1479.02747237251 DIIS: error= 1.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02747237251 IErMin= 1 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.64D-06 MaxDP=4.23D-04 OVMax= 8.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.63D-06 CP: 1.00D+00 E= -1479.02749825475 Delta-E= -0.000025882245 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02749825475 IErMin= 2 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-07 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.87D-04 DE=-2.59D-05 OVMax= 2.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 1.11D+00 E= -1479.02749939033 Delta-E= -0.000001135573 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02749939033 IErMin= 3 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 5.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-01 0.434D+00 0.624D+00 Coeff: -0.580D-01 0.434D+00 0.624D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.73D-07 MaxDP=9.52D-05 DE=-1.14D-06 OVMax= 7.99D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.05D-07 CP: 1.00D+00 1.13D+00 7.35D-01 E= -1479.02749952025 Delta-E= -0.000000129922 Rises=F Damp=F DIIS: error= 5.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02749952025 IErMin= 4 ErrMin= 5.95D-06 ErrMax= 5.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.738D-01 0.246D+00 0.827D+00 Coeff: 0.118D-02-0.738D-01 0.246D+00 0.827D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=3.84D-05 DE=-1.30D-07 OVMax= 3.05D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.13D+00 8.89D-01 9.30D-01 E= -1479.02749954496 Delta-E= -0.000000024714 Rises=F Damp=F DIIS: error= 8.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02749954496 IErMin= 5 ErrMin= 8.06D-07 ErrMax= 8.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-10 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.402D-01 0.477D-01 0.245D+00 0.745D+00 Coeff: 0.265D-02-0.402D-01 0.477D-01 0.245D+00 0.745D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=2.76D-06 DE=-2.47D-08 OVMax= 7.95D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.80D-08 CP: 1.00D+00 1.13D+00 9.02D-01 9.65D-01 1.00D+00 E= -1479.02749954592 Delta-E= -0.000000000962 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02749954592 IErMin= 6 ErrMin= 3.91D-07 ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 8.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D-03-0.914D-02-0.600D-02 0.147D-01 0.322D+00 0.677D+00 Coeff: 0.979D-03-0.914D-02-0.600D-02 0.147D-01 0.322D+00 0.677D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.16D-06 DE=-9.62D-10 OVMax= 3.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.13D+00 9.04D-01 9.76D-01 1.07D+00 CP: 9.57D-01 E= -1479.02749954597 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02749954597 IErMin= 7 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-04 0.301D-02-0.923D-02-0.321D-01-0.115D-02 0.226D+00 Coeff-Com: 0.814D+00 Coeff: -0.704D-04 0.301D-02-0.923D-02-0.321D-01-0.115D-02 0.226D+00 Coeff: 0.814D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=7.09D-07 DE=-4.59D-11 OVMax= 1.71D-06 Error on total polarization charges = 0.00904 SCF Done: E(RM062X) = -1479.02749955 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0035 KE= 1.473807412500D+03 PE=-7.352587675393D+03 EE= 2.463327546893D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 06:06:48 2018, MaxMem= 3087007744 cpu: 9018.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 06:06:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61854225D+02 Leave Link 801 at Thu Mar 1 06:06:48 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 06:06:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 06:06:49 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 06:06:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 06:06:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43179 LenP2D= 92584. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 06:07:11 2018, MaxMem= 3087007744 cpu: 264.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 06:07:11 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 06:11:16 2018, MaxMem= 3087007744 cpu: 2933.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.85438240D-01-3.61384111D-02 2.79826702D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000197604 -0.000168387 -0.000126345 2 6 0.000029599 -0.000003989 -0.000040190 3 6 0.000092388 -0.000073006 -0.000134208 4 6 0.000080992 0.000027795 0.000054050 5 6 0.000200572 -0.000131732 -0.000126754 6 6 0.000185535 -0.000031327 0.000066504 7 6 0.000245120 -0.000119927 -0.000031436 8 8 -0.000423820 0.000080278 -0.000296575 9 14 -0.000649450 0.000232242 -0.000298137 10 1 -0.000019458 -0.000003349 -0.000008797 11 6 0.000226587 -0.000115656 0.000096128 12 6 -0.000091625 0.000140888 0.000018124 13 6 -0.000122924 0.000038353 -0.000071206 14 6 -0.000127709 0.000078979 -0.000040862 15 6 0.000050404 -0.000074228 -0.000056968 16 6 0.000044452 0.000006020 0.000015989 17 6 0.000227091 -0.000149181 0.000002256 18 6 0.000226404 -0.000111838 0.000039114 19 1 -0.000021628 0.000013133 -0.000004468 20 1 0.000004519 -0.000008708 -0.000007229 21 1 0.000003267 0.000003012 0.000003920 22 1 0.000029866 -0.000019979 0.000001292 23 1 0.000029972 -0.000013973 0.000007642 24 1 -0.000009535 -0.000015865 -0.000016689 25 1 -0.000027651 0.000040898 -0.000010511 26 6 0.000506936 -0.000175416 0.000444179 27 6 0.000223348 0.000142553 0.000535305 28 1 0.000026257 -0.000015018 -0.000000010 29 1 0.000005467 -0.000005986 -0.000014986 30 1 0.000002507 0.000007423 0.000009034 31 1 0.000055996 -0.000011562 0.000066481 32 1 0.000060170 -0.000038608 0.000023692 33 1 0.000001981 0.000035742 0.000058884 34 1 0.000000263 -0.000000454 0.000018153 35 1 0.000033538 -0.000018814 -0.000011105 36 1 0.000019883 -0.000015962 -0.000015673 37 1 0.000018424 -0.000001614 0.000011710 38 1 0.000030787 0.000007574 0.000060422 39 8 -0.000404427 0.000155821 -0.000148203 40 1 -0.000025237 0.000011836 -0.000002808 41 8 -0.000480920 -0.000047909 -0.000513575 42 1 -0.000060338 0.000349941 0.000443859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649450 RMS 0.000163393 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 06:11:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 300 Point Number: 85 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.070005 -0.372199 -1.071570 2 6 2.049900 -0.504645 0.755562 3 6 3.178758 -0.605245 1.566754 4 6 0.790818 -0.498226 1.359505 5 6 3.050774 -0.689622 2.946889 6 6 0.661206 -0.596359 2.737281 7 6 1.793011 -0.685769 3.535289 8 8 -1.056463 -0.471095 -1.747962 9 14 -2.298717 0.557488 -1.540264 10 1 -0.153480 -0.111867 -1.753566 11 6 2.126463 -2.161157 -1.610255 12 6 3.841521 -0.075299 -1.553115 13 6 -2.681953 1.001794 0.222326 14 6 -3.598109 0.257277 0.970938 15 6 -2.056226 2.089489 0.839090 16 6 -3.884386 0.591108 2.287398 17 6 -2.339658 2.428196 2.155366 18 6 -3.257711 1.679855 2.879558 19 1 -4.102154 -0.584585 0.511255 20 1 -1.336059 2.681478 0.284061 21 1 -4.601721 0.007008 2.850248 22 1 -1.847203 3.275876 2.614930 23 1 -3.485431 1.945201 3.904479 24 1 3.821505 0.582783 -2.423467 25 1 4.391412 0.452194 -0.774277 26 6 3.314814 -2.243937 -2.569797 27 6 4.440820 -1.434118 -1.929652 28 1 1.697122 -0.750133 4.611631 29 1 4.169069 -0.618501 1.127561 30 1 -0.099833 -0.412424 0.746561 31 1 3.605669 -3.278588 -2.758039 32 1 3.047227 -1.798503 -3.532448 33 1 4.785042 -1.951853 -1.029957 34 1 2.289166 -2.798676 -0.739581 35 1 1.183109 -2.449799 -2.071812 36 1 3.937573 -0.761025 3.564116 37 1 -0.325174 -0.588752 3.183794 38 1 5.298823 -1.323083 -2.594565 39 8 -1.893519 1.912922 -2.368917 40 1 -2.476845 2.672385 -2.304259 41 8 -3.637030 -0.196775 -2.096881 42 1 -3.531704 -0.760711 -2.867631 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11145 NET REACTION COORDINATE UP TO THIS POINT = 9.46094 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. Point Number 86 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 06:11:17 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.069174 -0.372856 -1.072097 2 6 0 2.050181 -0.504693 0.755125 3 6 0 3.179689 -0.605991 1.565378 4 6 0 0.791616 -0.497956 1.360059 5 6 0 3.052810 -0.690983 2.945561 6 6 0 0.663090 -0.596691 2.737928 7 6 0 1.795499 -0.687017 3.534962 8 8 0 -1.059904 -0.470535 -1.750200 9 14 0 -2.301600 0.558629 -1.541458 10 1 0 -0.156473 -0.112468 -1.754837 11 6 0 2.128763 -2.162331 -1.609290 12 6 0 3.840484 -0.073818 -1.552994 13 6 0 -2.683197 1.002258 0.221615 14 6 0 -3.599420 0.258119 0.970525 15 6 0 -2.055685 2.088790 0.838583 16 6 0 -3.883936 0.591173 2.287573 17 6 0 -2.337322 2.426695 2.155448 18 6 0 -3.255393 1.678716 2.879996 19 1 0 -4.104896 -0.582788 0.510635 20 1 0 -1.335467 2.680442 0.283254 21 1 0 -4.601307 0.007395 2.850713 22 1 0 -1.843371 3.273395 2.615235 23 1 0 -3.481609 1.943381 3.905440 24 1 0 3.819987 0.581086 -2.425794 25 1 0 4.388150 0.457756 -0.775258 26 6 0 3.320033 -2.245780 -2.565270 27 6 0 4.443097 -1.432661 -1.924143 28 1 0 1.700477 -0.752045 4.611352 29 1 0 4.169661 -0.619375 1.125393 30 1 0 -0.099494 -0.411459 0.747839 31 1 0 3.613010 -3.280560 -2.749830 32 1 0 3.054626 -1.803330 -3.529930 33 1 0 4.785571 -1.947435 -1.021999 34 1 0 2.289229 -2.798727 -0.737351 35 1 0 1.187052 -2.452286 -2.073425 36 1 0 3.940092 -0.763077 3.562027 37 1 0 -0.322903 -0.588961 3.185282 38 1 0 5.302853 -1.322147 -2.586929 39 8 0 -1.896609 1.914172 -2.369968 40 1 0 -2.479799 2.673706 -2.304810 41 8 0 -3.640705 -0.194644 -2.097967 42 1 0 -3.533044 -0.762469 -2.863484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832071 0.000000 3 C 2.871215 1.393757 0.000000 4 C 2.750125 1.396416 2.399316 0.000000 5 C 4.148533 2.416191 1.388606 2.768406 0.000000 6 C 4.067366 2.421569 2.776370 1.387368 2.400576 7 C 4.625861 2.797428 2.408694 2.402858 1.388611 8 O 3.203200 3.993802 5.383824 3.619750 6.246054 9 Si 4.493509 5.034178 6.407284 4.370716 7.096800 10 H 2.342528 3.364978 4.732586 3.278728 5.720832 11 C 1.869318 2.888667 3.688517 3.657204 4.874977 12 C 1.859631 2.952669 3.231734 4.238086 4.608506 13 C 5.113673 4.996039 6.226202 3.952344 6.571813 14 C 6.058332 5.704934 6.859799 4.472648 7.003836 15 C 5.169609 4.857083 5.932893 3.882051 6.185727 16 C 6.903351 6.226000 7.200664 4.889507 7.084865 17 C 6.137731 5.459315 6.323193 4.356200 6.276760 18 C 6.941109 6.118126 6.954019 4.840082 6.738931 19 H 6.377166 6.160426 7.360584 4.970367 7.561305 20 H 4.769820 4.672298 5.729845 3.973186 6.140958 21 H 7.747796 6.992569 7.910261 5.617922 7.686497 22 H 6.496119 5.735304 6.432959 4.768827 6.308565 23 H 7.807177 6.820429 7.506535 5.540717 7.110546 24 H 2.409948 3.798602 4.212908 4.966694 5.572987 25 H 2.481064 2.955415 2.840865 4.290457 4.116701 26 C 2.702232 3.958400 4.446444 4.985578 5.732196 27 C 2.735815 3.710209 3.802150 4.999297 5.118301 28 H 5.708004 3.879943 3.389300 3.385482 2.146483 29 H 3.049882 2.154633 1.083426 3.388362 2.136702 30 H 2.831391 2.151709 3.385152 1.084608 3.852939 31 H 3.694992 4.736305 5.095303 5.709145 6.281498 32 H 3.009704 4.588798 5.235593 5.544115 6.570335 33 H 3.140164 3.566796 3.327590 4.871024 4.508067 34 H 2.458726 2.747220 3.302055 3.454783 4.311552 35 H 2.470795 3.541018 4.540958 3.970465 5.636796 36 H 5.012756 3.393704 2.142311 3.851215 1.082820 37 H 4.888150 3.397689 3.859083 2.140531 3.385751 38 H 3.694936 4.734705 4.718301 6.050559 6.005790 39 O 4.758403 5.585183 6.899781 5.192112 7.716115 40 H 5.611976 6.323460 7.600301 5.847467 8.336504 41 O 5.804040 6.373574 7.752875 5.629868 8.395634 42 H 5.894549 6.658317 8.043637 6.050700 8.782004 6 7 8 9 10 6 C 0.000000 7 C 1.387722 0.000000 8 O 4.809149 6.011084 0.000000 9 Si 5.332663 6.641377 1.626210 0.000000 10 H 4.592504 5.667652 0.971814 2.257758 0.000000 11 C 4.847446 5.361991 3.612427 5.199648 3.073342 12 C 5.364816 5.517724 4.920374 6.174570 4.002237 13 C 4.481752 5.821567 2.948262 1.857646 3.396073 14 C 4.692909 6.047708 3.792416 2.843361 4.406678 15 C 4.267441 5.459596 3.774059 2.840152 3.895943 16 C 4.721153 5.953632 5.040436 4.143227 5.543481 17 C 4.299141 5.355228 5.027905 4.142229 5.147211 18 C 4.533450 5.615798 5.556812 4.659782 5.856050 19 H 5.262577 6.631145 3.794199 2.960709 4.576419 20 H 4.556233 5.631726 3.760256 2.960587 3.652970 21 H 5.300143 6.470667 5.825663 4.988355 6.401720 22 H 4.612479 5.456385 5.804124 4.985782 5.779898 23 H 4.999358 5.907971 6.608926 5.742705 6.879083 24 H 6.165808 6.421624 5.037427 6.185174 4.091874 25 H 5.227849 5.158521 5.611910 6.734240 4.683837 26 C 6.156521 6.478178 4.795798 6.365190 4.158595 27 C 6.059886 6.112904 5.589183 7.042913 4.788280 28 H 2.147097 1.082530 6.940338 7.455974 6.662258 29 H 3.859641 3.383378 5.969886 7.097676 5.221889 30 H 2.139229 3.381566 2.676952 3.321328 2.521117 31 H 6.783854 7.037644 5.543612 7.154170 5.023527 32 H 6.816265 7.262525 4.676873 6.182397 4.039942 33 H 5.740768 5.594201 6.072981 7.535130 5.322402 34 H 4.423896 4.791216 4.202742 5.744053 3.772629 35 H 5.183328 5.911040 3.013408 4.638889 2.716857 36 H 3.383130 2.146112 7.301048 8.170140 6.743455 37 H 1.082759 2.149306 4.991611 5.251121 4.965836 38 H 7.099845 7.083959 6.473796 7.903039 5.653312 39 O 6.240761 7.434114 2.602118 1.639495 2.741118 40 H 6.782511 7.979698 3.494274 2.255662 3.669207 41 O 6.486152 7.843764 2.618700 1.634113 3.502051 42 H 7.000774 8.327015 2.727829 2.238193 3.612870 11 12 13 14 15 11 C 0.000000 12 C 2.700935 0.000000 13 C 6.043326 6.845845 0.000000 14 C 6.732466 7.863237 1.397881 0.000000 15 C 6.447769 6.720218 1.398204 2.398308 0.000000 16 C 7.675929 8.652100 2.424655 1.387981 2.772171 17 C 7.428212 7.626952 2.426595 2.774825 1.388392 18 C 7.993527 8.548348 2.802141 2.404689 2.403087 19 H 6.771082 8.224760 2.148751 1.083573 3.382920 20 H 6.247805 6.143959 2.153248 3.386070 1.084968 21 H 8.360215 9.521716 3.403095 2.145169 3.855005 22 H 7.948055 7.802831 3.404819 3.857547 2.145893 23 H 8.873860 9.352895 3.885066 3.386401 3.385264 24 H 3.324643 1.091375 7.034028 8.166203 6.888603 25 H 3.558834 1.089671 7.161995 8.178562 6.840158 26 C 1.529701 2.452140 7.372601 8.163956 7.698900 27 C 2.446977 1.532106 7.830528 8.713204 7.890973 28 H 6.392865 6.560395 6.447012 6.508836 6.034309 29 H 3.744926 2.753134 7.099871 7.820012 6.794951 30 H 3.686020 4.575070 2.991826 3.570350 3.175872 31 H 2.180426 3.430358 8.173998 8.853385 8.593063 32 H 2.162167 2.741726 7.407295 8.293370 7.768384 33 H 2.729418 2.164622 8.125870 8.896218 8.158166 34 H 1.091342 3.239876 6.331834 6.851083 6.726788 35 H 1.089181 3.601203 5.672734 6.286672 6.294165 36 H 5.655206 5.162213 7.625137 8.037597 7.176325 37 H 5.610176 6.328540 4.109293 4.044534 3.959783 38 H 3.425863 2.183087 8.778825 9.716129 8.804357 39 O 5.779285 6.126482 2.857728 4.098899 3.217234 40 H 6.716387 6.932539 3.036105 4.220952 3.225356 41 O 6.115338 7.501985 2.780261 3.101989 4.043474 42 H 5.965625 7.520675 3.654359 3.968077 4.900773 16 17 18 19 20 16 C 0.000000 17 C 2.403875 0.000000 18 C 1.388805 1.388272 0.000000 19 H 2.141149 3.858331 3.383774 0.000000 20 H 3.857076 2.138507 3.381219 4.286036 0.000000 21 H 1.082841 3.385563 2.146079 2.463880 4.939913 22 H 3.386087 1.082725 2.146371 4.941051 2.459206 23 H 2.146584 2.146033 1.082939 4.277232 4.274274 24 H 9.031410 7.893447 8.911633 8.531177 6.190714 25 H 8.821912 7.595902 8.560103 8.652634 6.230616 26 C 9.137591 8.724842 9.396213 8.207089 7.352240 27 C 9.548505 8.804077 9.593079 8.928529 7.428461 28 H 6.195954 5.695583 5.785053 7.109633 6.303281 29 H 8.226574 7.258125 7.968142 8.297443 6.473363 30 H 4.206906 3.878705 4.344493 4.016076 3.362041 31 H 9.827001 9.593798 10.171741 8.801971 8.319890 32 H 9.365930 8.904479 9.645110 8.311116 7.342854 33 H 9.620716 8.942304 9.645292 9.124234 7.783833 34 H 7.664826 7.555018 7.992217 6.881330 6.648410 35 H 7.348189 7.355885 7.831786 6.178763 6.185624 36 H 8.041993 7.180462 7.629058 8.606122 7.102091 37 H 3.857403 3.769963 3.719550 4.632197 4.487321 38 H 10.574434 9.742496 10.589430 9.932135 8.265952 39 O 5.233784 4.575620 5.428062 4.405589 2.818091 40 H 5.234361 4.469364 5.336082 4.601350 2.829773 41 O 4.462021 5.163503 5.332734 2.677859 4.387534 42 H 5.337496 6.065493 6.246922 3.426949 5.156059 21 22 23 24 25 21 H 0.000000 22 H 4.281171 0.000000 23 H 2.472693 2.473337 0.000000 24 H 9.954338 8.045752 9.759799 0.000000 25 H 9.703650 7.632503 9.276266 1.749940 0.000000 26 C 9.856840 9.162950 10.280150 2.874122 3.413814 27 C 10.328324 9.070424 10.401090 2.166817 2.212834 28 H 6.587039 5.722544 5.883676 7.469336 6.140258 29 H 8.960997 7.316409 8.534537 3.764879 2.195546 30 H 4.986365 4.484019 5.191764 5.139983 4.818123 31 H 10.471473 10.075234 11.041549 3.880741 4.298231 32 H 10.129396 9.355563 10.585128 2.736847 3.805130 33 H 10.340830 9.188548 10.380962 3.049002 2.450260 34 H 8.260026 8.073963 8.794639 4.076420 3.874479 35 H 7.987633 7.996901 8.767275 4.032103 4.516704 36 H 8.605527 7.116036 7.907243 6.138013 4.528049 37 H 4.332704 4.189817 4.112032 7.072250 6.243037 38 H 11.376644 9.962431 11.400934 2.418088 2.699424 39 O 6.181157 5.167453 6.472544 5.870238 6.645482 40 H 6.179760 4.997150 6.332788 6.639352 7.376902 41 O 5.045097 6.121435 6.374743 7.508072 8.163191 42 H 5.863952 7.011388 7.289897 7.487575 8.282207 26 27 28 29 30 26 C 0.000000 27 C 1.527573 0.000000 28 H 7.507204 7.120246 0.000000 29 H 4.121657 3.167945 4.273919 0.000000 30 H 5.102410 5.368192 4.275819 4.290858 0.000000 31 H 1.091178 2.187587 8.014872 4.733827 5.852189 32 H 1.093970 2.154947 8.319819 4.931236 5.494096 33 H 2.149069 1.093684 6.533101 2.598919 5.418064 34 H 2.170161 2.813141 5.757096 3.428617 3.689287 35 H 2.198673 3.415223 6.916695 4.742147 3.712103 36 H 6.334561 5.549723 2.473273 2.451640 4.935742 37 H 7.006060 7.037955 2.480794 4.942388 2.454088 38 H 2.187497 1.091182 8.069534 3.944534 6.413687 39 O 6.675080 7.182752 8.293767 7.445539 4.284729 40 H 7.609680 8.058142 8.777458 8.174717 4.950026 41 O 7.271685 8.179900 8.593827 8.460039 4.548163 42 H 7.018106 8.059178 9.124857 8.675442 4.995411 31 32 33 34 35 31 H 0.000000 32 H 1.761408 0.000000 33 H 2.477402 3.050681 0.000000 34 H 2.456549 3.061887 2.652819 0.000000 35 H 2.651195 2.455684 3.782818 1.766327 0.000000 36 H 6.803253 7.222329 4.809453 5.035263 6.495459 37 H 7.613256 7.614228 6.755973 5.205127 5.779788 38 H 2.591812 2.485017 1.762831 3.831861 4.298920 39 O 7.581915 6.299211 7.834575 6.511383 5.353771 40 H 8.530748 7.223201 8.705525 7.426176 6.306753 41 O 7.909753 7.033196 8.673645 6.617904 5.329615 42 H 7.577585 6.702607 8.602010 6.524237 5.075331 36 37 38 39 40 36 H 0.000000 37 H 4.283151 0.000000 38 H 6.322922 8.093523 0.000000 39 O 8.742043 6.293094 7.896397 0.000000 40 H 9.351271 6.740794 8.753063 0.959817 0.000000 41 O 9.477718 6.251081 9.027601 2.750084 3.101277 42 H 9.855707 6.850013 8.857923 3.175829 3.637134 41 42 41 O 0.000000 42 H 0.959184 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3428204 0.1743623 0.1288120 Leave Link 202 at Thu Mar 1 06:11:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1936.2300509141 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029034726 Hartrees. Nuclear repulsion after empirical dispersion term = 1936.2271474416 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3723 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.81D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 232 GePol: Fraction of low-weight points (<1% of avg) = 6.23% GePol: Cavity surface area = 416.943 Ang**2 GePol: Cavity volume = 520.484 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158135507 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1936.2113338909 Hartrees. Leave Link 301 at Thu Mar 1 06:11:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43175 LenP2D= 92579. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.45D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 06:11:20 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 06:11:21 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000148 -0.000045 0.000136 Rot= 1.000000 0.000009 0.000004 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46377117889 Leave Link 401 at Thu Mar 1 06:11:29 2018, MaxMem= 3087007744 cpu: 94.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 2188. Iteration 1 A*A^-1 deviation from orthogonality is 8.11D-15 for 1818 170. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2882. Iteration 1 A^-1*A deviation from orthogonality is 7.63D-15 for 1972 1920. E= -1479.02751963006 DIIS: error= 1.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02751963006 IErMin= 1 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 2.34D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=7.30D-04 OVMax= 8.24D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 E= -1479.02754861303 Delta-E= -0.000028982973 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02754861303 IErMin= 2 ErrMin= 3.03D-05 ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-07 BMatP= 2.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.936D-01 0.109D+01 Coeff: -0.936D-01 0.109D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.14D-04 DE=-2.90D-05 OVMax= 2.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.12D+00 E= -1479.02754980518 Delta-E= -0.000001192148 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02754980518 IErMin= 3 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-07 BMatP= 7.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-01 0.509D+00 0.556D+00 Coeff: -0.650D-01 0.509D+00 0.556D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.58D-04 DE=-1.19D-06 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.34D-07 CP: 1.00D+00 1.13D+00 6.09D-01 E= -1479.02755010387 Delta-E= -0.000000298685 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02755010387 IErMin= 4 ErrMin= 4.70D-06 ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 4.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02-0.541D-01 0.155D+00 0.902D+00 Coeff: -0.198D-02-0.541D-01 0.155D+00 0.902D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=3.34D-05 DE=-2.99D-07 OVMax= 3.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.14D+00 7.49D-01 1.02D+00 E= -1479.02755013061 Delta-E= -0.000000026741 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02755013061 IErMin= 5 ErrMin= 8.93D-07 ErrMax= 8.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.404D-01 0.197D-01 0.267D+00 0.751D+00 Coeff: 0.243D-02-0.404D-01 0.197D-01 0.267D+00 0.751D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.47D-08 MaxDP=3.16D-06 DE=-2.67D-08 OVMax= 9.64D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.28D-08 CP: 1.00D+00 1.14D+00 7.56D-01 1.06D+00 9.53D-01 E= -1479.02755013183 Delta-E= -0.000000001223 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02755013183 IErMin= 6 ErrMin= 5.66D-07 ErrMax= 5.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.127D-01-0.659D-02 0.286D-01 0.351D+00 0.638D+00 Coeff: 0.126D-02-0.127D-01-0.659D-02 0.286D-01 0.351D+00 0.638D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=1.66D-06 DE=-1.22D-09 OVMax= 3.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.14D+00 7.58D-01 1.08D+00 1.02D+00 CP: 8.99D-01 E= -1479.02755013213 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02755013213 IErMin= 7 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-04 0.167D-02-0.490D-02-0.291D-01 0.790D-02 0.191D+00 Coeff-Com: 0.833D+00 Coeff: 0.524D-04 0.167D-02-0.490D-02-0.291D-01 0.790D-02 0.191D+00 Coeff: 0.833D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=8.34D-07 DE=-3.00D-10 OVMax= 2.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.32D-09 CP: 1.00D+00 1.14D+00 7.59D-01 1.08D+00 1.05D+00 CP: 9.94D-01 1.01D+00 E= -1479.02755013208 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 7.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.02755013213 IErMin= 8 ErrMin= 7.92D-08 ErrMax= 7.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.212D-02-0.179D-02-0.173D-01-0.305D-01 0.300D-01 Coeff-Com: 0.395D+00 0.623D+00 Coeff: -0.103D-03 0.212D-02-0.179D-02-0.173D-01-0.305D-01 0.300D-01 Coeff: 0.395D+00 0.623D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=1.51D-07 DE= 5.00D-11 OVMax= 6.30D-07 Error on total polarization charges = 0.00904 SCF Done: E(RM062X) = -1479.02755013 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0035 KE= 1.473808975503D+03 PE=-7.352155339263D+03 EE= 2.463107479737D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 06:25:44 2018, MaxMem= 3087007744 cpu: 10190.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 06:25:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61737307D+02 Leave Link 801 at Thu Mar 1 06:25:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 06:25:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 06:25:44 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 06:25:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 06:25:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43175 LenP2D= 92579. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 06:26:07 2018, MaxMem= 3087007744 cpu: 264.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 06:26:07 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 06:30:11 2018, MaxMem= 3087007744 cpu: 2931.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.90440340D-01-3.88983803D-02 2.85924009D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000204650 -0.000182309 -0.000136390 2 6 0.000024702 -0.000006252 -0.000040874 3 6 0.000088736 -0.000072672 -0.000133825 4 6 0.000074905 0.000026450 0.000060038 5 6 0.000200553 -0.000130984 -0.000132087 6 6 0.000187603 -0.000029898 0.000065994 7 6 0.000242876 -0.000119642 -0.000030498 8 8 -0.000459498 0.000082815 -0.000286289 9 14 -0.000653174 0.000259490 -0.000258512 10 1 -0.000034647 -0.000006023 -0.000008515 11 6 0.000227508 -0.000132692 0.000084855 12 6 -0.000077039 0.000153820 0.000005436 13 6 -0.000121167 0.000056266 -0.000073953 14 6 -0.000130990 0.000085299 -0.000037435 15 6 0.000052897 -0.000068345 -0.000044850 16 6 0.000049450 0.000011964 0.000014958 17 6 0.000235043 -0.000146205 0.000006433 18 6 0.000223288 -0.000118865 0.000043584 19 1 -0.000013954 0.000019518 0.000000181 20 1 0.000003610 -0.000007050 -0.000004122 21 1 0.000003522 0.000003099 0.000002189 22 1 0.000022340 -0.000023568 -0.000001924 23 1 0.000025855 -0.000015682 -0.000001980 24 1 -0.000006798 -0.000033197 0.000010082 25 1 -0.000043340 0.000016400 -0.000040796 26 6 0.000519614 -0.000190395 0.000446819 27 6 0.000226099 0.000161262 0.000562161 28 1 0.000022558 -0.000010792 -0.000006365 29 1 0.000002522 -0.000006022 -0.000014613 30 1 0.000004490 0.000005064 0.000012681 31 1 0.000035984 0.000024085 0.000065530 32 1 0.000064542 -0.000046693 0.000052018 33 1 -0.000015595 0.000047986 0.000020378 34 1 -0.000004531 0.000008393 -0.000003291 35 1 0.000042357 -0.000011979 -0.000000761 36 1 0.000014436 -0.000012752 -0.000016656 37 1 0.000015588 -0.000000467 0.000010348 38 1 0.000011801 0.000011872 0.000065893 39 8 -0.000396417 0.000164811 -0.000129633 40 1 -0.000019402 0.000007791 -0.000006090 41 8 -0.000458879 0.000912281 0.000851718 42 1 0.000017200 -0.000686183 -0.000971838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971838 RMS 0.000214882 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 06:30:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 300 Point Number: 86 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.069174 -0.372856 -1.072097 2 6 2.050181 -0.504693 0.755125 3 6 3.179689 -0.605991 1.565378 4 6 0.791616 -0.497956 1.360059 5 6 3.052810 -0.690983 2.945561 6 6 0.663090 -0.596691 2.737928 7 6 1.795499 -0.687017 3.534962 8 8 -1.059904 -0.470535 -1.750200 9 14 -2.301600 0.558629 -1.541458 10 1 -0.156473 -0.112468 -1.754837 11 6 2.128763 -2.162331 -1.609290 12 6 3.840484 -0.073818 -1.552994 13 6 -2.683197 1.002258 0.221615 14 6 -3.599420 0.258119 0.970525 15 6 -2.055685 2.088790 0.838583 16 6 -3.883936 0.591173 2.287573 17 6 -2.337322 2.426695 2.155448 18 6 -3.255393 1.678716 2.879996 19 1 -4.104896 -0.582788 0.510635 20 1 -1.335467 2.680442 0.283254 21 1 -4.601307 0.007395 2.850713 22 1 -1.843371 3.273395 2.615235 23 1 -3.481609 1.943381 3.905440 24 1 3.819987 0.581086 -2.425794 25 1 4.388150 0.457756 -0.775258 26 6 3.320033 -2.245780 -2.565270 27 6 4.443097 -1.432661 -1.924143 28 1 1.700477 -0.752045 4.611352 29 1 4.169661 -0.619375 1.125393 30 1 -0.099494 -0.411459 0.747839 31 1 3.613010 -3.280560 -2.749830 32 1 3.054626 -1.803330 -3.529930 33 1 4.785571 -1.947435 -1.021999 34 1 2.289229 -2.798727 -0.737351 35 1 1.187052 -2.452286 -2.073425 36 1 3.940092 -0.763077 3.562027 37 1 -0.322903 -0.588961 3.185282 38 1 5.302853 -1.322147 -2.586929 39 8 -1.896609 1.914172 -2.369968 40 1 -2.479799 2.673706 -2.304810 41 8 -3.640705 -0.194644 -2.097967 42 1 -3.533044 -0.762469 -2.863484 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11122 NET REACTION COORDINATE UP TO THIS POINT = 9.57216 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. Point Number 87 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 06:30:12 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.068337 -0.373537 -1.072642 2 6 0 2.050324 -0.504795 0.754668 3 6 0 3.180476 -0.606743 1.563973 4 6 0 0.792279 -0.497717 1.360619 5 6 0 3.054721 -0.692286 2.944192 6 6 0 0.664861 -0.596967 2.738571 7 6 0 1.797876 -0.688172 3.534610 8 8 0 -1.062885 -0.469850 -1.752245 9 14 0 -2.304121 0.559505 -1.542698 10 1 0 -0.159250 -0.112586 -1.755937 11 6 0 2.130933 -2.163449 -1.608520 12 6 0 3.839337 -0.072377 -1.553004 13 6 0 -2.684434 1.002692 0.220821 14 6 0 -3.600739 0.259013 0.970080 15 6 0 -2.055178 2.088090 0.838020 16 6 0 -3.883544 0.591303 2.287672 17 6 0 -2.335064 2.425198 2.155458 18 6 0 -3.253171 1.677607 2.880364 19 1 0 -4.107630 -0.580928 0.510035 20 1 0 -1.334821 2.679367 0.282468 21 1 0 -4.600929 0.007811 2.851083 22 1 0 -1.839460 3.270785 2.615491 23 1 0 -3.477776 1.941471 3.906352 24 1 0 3.818196 0.579184 -2.428217 25 1 0 4.384737 0.463385 -0.776642 26 6 0 3.325177 -2.247547 -2.560740 27 6 0 4.445178 -1.431055 -1.918680 28 1 0 1.703798 -0.753814 4.611032 29 1 0 4.170072 -0.620349 1.123105 30 1 0 -0.099312 -0.410592 0.749190 31 1 0 3.620388 -3.282365 -2.741251 32 1 0 3.062243 -1.808318 -3.527421 33 1 0 4.785670 -1.942719 -1.014071 34 1 0 2.288997 -2.798831 -0.735469 35 1 0 1.190959 -2.454604 -2.075293 36 1 0 3.942533 -0.765113 3.559811 37 1 0 -0.320715 -0.589068 3.186816 38 1 0 5.306810 -1.320953 -2.579048 39 8 0 -1.899447 1.915349 -2.371008 40 1 0 -2.482859 2.674670 -2.305410 41 8 0 -3.643889 -0.193106 -2.097581 42 1 0 -3.543635 -0.753812 -2.873008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832107 0.000000 3 C 2.871059 1.393776 0.000000 4 C 2.750364 1.396390 2.399318 0.000000 5 C 4.148435 2.416191 1.388574 2.768430 0.000000 6 C 4.067556 2.421544 2.776346 1.387385 2.400583 7 C 4.625897 2.797398 2.408657 2.402860 1.388622 8 O 3.205570 3.997237 5.387221 3.623856 6.249854 9 Si 4.495543 5.037045 6.410331 4.374319 7.100447 10 H 2.344596 3.367371 4.734952 3.281258 5.723362 11 C 1.869457 2.888302 3.686406 3.658202 4.872873 12 C 1.859540 2.951763 3.230355 4.237296 4.607025 13 C 5.114282 4.997544 6.228283 3.954479 6.574770 14 C 6.058981 5.706516 6.862006 4.474792 7.006942 15 C 5.168521 4.856455 5.933061 3.881691 6.186883 16 C 6.902717 6.225940 7.201350 4.889654 7.086476 17 C 6.135429 5.456987 6.321685 4.353789 6.276192 18 C 6.939156 6.116251 6.952910 4.838112 6.738692 19 H 6.378906 6.163282 7.363963 4.973885 7.565500 20 H 4.768441 4.671303 5.729632 3.972509 6.141734 21 H 7.747267 6.992632 7.911043 5.618162 7.688159 22 H 6.492633 5.731325 6.429671 4.764699 6.306106 23 H 7.804423 6.817421 7.504163 5.537488 7.108864 24 H 2.409827 3.798834 4.213157 4.967008 5.573357 25 H 2.480678 2.954956 2.841460 4.289213 4.116931 26 C 2.702961 3.956559 4.441445 4.985432 5.726802 27 C 2.735598 3.706760 3.795765 4.996858 5.111426 28 H 5.708034 3.879902 3.389215 3.385504 2.146424 29 H 3.049510 2.154630 1.083443 3.388353 2.136713 30 H 2.831809 2.151706 3.385167 1.084607 3.852961 31 H 3.695186 4.733016 5.087969 5.707697 6.273177 32 H 3.012040 4.589056 5.232595 5.546472 6.567143 33 H 3.138418 3.560643 3.317799 4.865630 4.497512 34 H 2.458542 2.745919 3.299608 3.453820 4.308569 35 H 2.471020 3.542449 4.540598 3.974147 5.636897 36 H 5.012542 3.393678 2.142238 3.851240 1.082821 37 H 4.888457 3.397687 3.859051 2.140584 3.385719 38 H 3.695209 4.731223 4.711264 6.048114 5.997775 39 O 4.761098 5.588170 6.902944 5.195509 7.719773 40 H 5.614683 6.326360 7.603497 5.850670 8.340234 41 O 5.806253 6.376248 7.755646 5.633074 8.398812 42 H 5.905941 6.671913 8.057425 6.065421 8.796698 6 7 8 9 10 6 C 0.000000 7 C 1.387703 0.000000 8 O 4.813387 6.015185 0.000000 9 Si 5.336811 6.645460 1.626085 0.000000 10 H 4.595040 5.670232 0.971703 2.257797 0.000000 11 C 4.847725 5.360892 3.617928 5.204663 3.077777 12 C 5.363778 5.516393 4.922343 6.175878 4.003936 13 C 4.485059 5.825060 2.948015 1.857700 3.395286 14 C 4.696339 6.051364 3.792493 2.843513 4.406030 15 C 4.268517 5.461250 3.773219 2.840134 3.894371 16 C 4.722635 5.955706 5.040148 4.143346 5.542255 17 C 4.298029 5.355028 5.026917 4.142237 5.145243 18 C 4.532634 5.615872 5.556077 4.659863 5.854265 19 H 5.267191 6.635854 3.794828 2.960902 4.576426 20 H 4.556922 5.632986 3.759200 2.960505 3.651310 21 H 5.301600 6.472736 5.825508 4.988487 6.400597 22 H 4.609368 5.454203 5.802804 4.985728 5.777515 23 H 4.996882 5.906413 6.608017 5.742773 6.877011 24 H 6.166243 6.422086 5.038091 6.186057 4.092748 25 H 5.226714 5.157987 5.612424 6.733268 4.683864 26 C 6.155030 6.474380 4.803015 6.372201 4.164973 27 C 6.056111 6.107246 5.593779 7.046753 4.792244 28 H 2.147115 1.082518 6.944528 7.460336 6.664865 29 H 3.859635 3.383382 5.972782 7.100263 5.223958 30 H 2.139237 3.381559 2.681261 3.324909 2.523502 31 H 6.780483 7.031203 5.551704 7.162144 5.030310 32 H 6.817439 7.261242 4.686088 6.192219 4.048665 33 H 5.733624 5.584918 6.076169 7.536957 5.324659 34 H 4.422101 4.788492 4.206316 5.746893 3.775074 35 H 5.186607 5.912668 3.020500 4.645869 2.722151 36 H 3.383171 2.146185 7.304747 8.173794 6.745932 37 H 1.082750 2.149235 4.995934 5.255609 4.968291 38 H 7.095697 7.077418 6.479274 7.907997 5.658222 39 O 6.244614 7.438067 2.602284 1.639565 2.742100 40 H 6.786273 7.983686 3.494328 2.255572 3.670133 41 O 6.489746 7.847259 2.618670 1.633798 3.502272 42 H 7.016114 8.342278 2.736944 2.242971 3.621198 11 12 13 14 15 11 C 0.000000 12 C 2.700799 0.000000 13 C 6.046379 6.845570 0.000000 14 C 6.735693 7.863238 1.397878 0.000000 15 C 6.448617 6.717881 1.398209 2.398274 0.000000 16 C 7.677428 8.650674 2.424660 1.387963 2.772144 17 C 7.427539 7.623241 2.426604 2.774781 1.388388 18 C 7.993270 8.545225 2.802167 2.404661 2.403092 19 H 6.775862 8.226120 2.148716 1.083550 3.382867 20 H 6.248213 6.141089 2.153253 3.386046 1.084970 21 H 8.361842 9.520531 3.403089 2.145147 3.854974 22 H 7.945891 7.797552 3.404801 3.857492 2.145857 23 H 8.872531 9.348813 3.885079 3.386366 3.385254 24 H 3.322769 1.091318 7.034270 8.166488 6.887788 25 H 3.559763 1.089605 7.159536 8.176834 6.835152 26 C 1.529710 2.451787 7.376758 8.168099 7.700489 27 C 2.447107 1.531916 7.831472 8.714243 7.889132 28 H 6.391584 6.558981 6.451035 6.513099 6.036716 29 H 3.741794 2.751585 7.101594 7.821905 6.794899 30 H 3.688535 4.574652 2.993226 3.571716 3.174384 31 H 2.180259 3.429854 8.178409 8.857766 8.594476 32 H 2.162323 2.741476 7.414539 8.300404 7.773485 33 H 2.729418 2.164295 8.124215 8.894736 8.153212 34 H 1.091290 3.241214 6.332542 6.851883 6.725305 35 H 1.089128 3.600236 5.678354 6.292725 6.297688 36 H 5.652335 5.160563 7.628282 8.040926 7.177845 37 H 5.611106 6.327631 4.113149 4.048668 3.961361 38 H 3.426065 2.182930 8.780579 9.717872 8.803227 39 O 5.784630 6.128118 2.857748 4.098868 3.217445 40 H 6.721617 6.934158 3.036114 4.220651 3.226165 41 O 6.121275 7.503987 2.779473 3.101100 4.042970 42 H 5.982200 7.530939 3.659960 3.974720 4.905470 16 17 18 19 20 16 C 0.000000 17 C 2.403839 0.000000 18 C 1.388780 1.388272 0.000000 19 H 2.141106 3.858264 3.383717 0.000000 20 H 3.857051 2.138499 3.381220 4.285998 0.000000 21 H 1.082837 3.385528 2.146050 2.463831 4.939884 22 H 3.386054 1.082714 2.146380 4.940974 2.459152 23 H 2.146562 2.146022 1.082924 4.277170 4.274258 24 H 9.030866 7.891797 8.910207 8.532169 6.189683 25 H 8.818778 7.589574 8.554862 8.652538 6.224599 26 C 9.139574 8.724414 9.396122 8.213032 7.353496 27 C 9.547299 8.800054 9.589534 8.931511 7.426238 28 H 6.198849 5.696347 5.786066 7.114827 6.305268 29 H 8.227092 7.256577 7.967001 8.300468 6.472917 30 H 4.206083 3.875291 4.341579 4.019057 3.360381 31 H 9.828752 9.592781 10.171022 8.808569 8.321012 32 H 9.371096 8.907789 9.648618 8.319532 7.347704 33 H 9.616551 8.934734 9.638275 9.125139 7.778503 34 H 7.663723 7.551813 7.989266 6.883837 6.646722 35 H 7.352795 7.358299 7.834794 6.186245 6.188398 36 H 8.043984 7.180426 7.629331 8.610470 7.103231 37 H 3.859467 3.769231 3.719009 4.637451 4.488465 38 H 10.573755 9.738965 10.586303 9.935882 8.264509 39 O 5.233836 4.575872 5.428259 4.405437 2.818415 40 H 5.234381 4.470283 5.336644 4.600601 2.831100 41 O 4.461297 5.163030 5.332182 2.676774 4.387201 42 H 5.343921 6.070603 6.252796 3.434087 5.159710 21 22 23 24 25 21 H 0.000000 22 H 4.281146 0.000000 23 H 2.472672 2.473353 0.000000 24 H 9.953851 8.043182 9.757756 0.000000 25 H 9.701037 7.624217 9.270075 1.749879 0.000000 26 C 9.858885 9.160722 10.278683 2.872462 3.413916 27 C 10.327295 9.064362 10.396063 2.166516 2.212872 28 H 6.589922 5.721386 5.883013 7.469846 6.139710 29 H 8.961638 7.313181 8.532232 3.764915 2.197635 30 H 4.985737 4.479256 5.187861 5.140276 4.816502 31 H 10.473277 10.072160 11.039159 3.879263 4.298204 32 H 10.134488 9.357315 10.587434 2.734937 3.804788 33 H 10.336936 9.178600 10.372177 3.048902 2.450807 34 H 8.259036 8.069283 8.790486 4.076129 3.877611 35 H 7.992412 7.997936 8.769416 4.028746 4.516788 36 H 8.607581 7.114187 7.906117 6.138329 4.528750 37 H 4.334653 4.187059 4.109549 7.072765 6.241630 38 H 11.376082 9.956730 11.396174 2.418520 2.698657 39 O 6.181176 5.167783 6.472794 5.871972 6.643882 40 H 6.179626 4.998458 6.333517 6.641494 7.375011 41 O 5.044360 6.121074 6.374262 7.509226 8.163008 42 H 5.870533 7.016068 7.295794 7.494749 8.290681 26 27 28 29 30 26 C 0.000000 27 C 1.527515 0.000000 28 H 7.502961 7.114138 0.000000 29 H 4.114892 3.159965 4.273870 0.000000 30 H 5.104621 5.367612 4.275843 4.290857 0.000000 31 H 1.091139 2.187293 8.007681 4.724587 5.853753 32 H 1.093859 2.154735 8.318160 4.926048 5.498952 33 H 2.148987 1.093642 6.523283 2.587498 5.414753 34 H 2.170069 2.814234 5.754096 3.426152 3.689433 35 H 2.198503 3.414985 6.918283 4.740185 3.717592 36 H 6.327708 5.541660 2.473283 2.451585 4.935767 37 H 7.005533 7.034826 2.480763 4.942374 2.454159 38 H 2.187643 1.091155 8.062295 3.935601 6.413429 39 O 6.682992 7.187299 8.297993 7.448332 4.287904 40 H 7.617525 8.062520 8.781787 8.177614 4.952850 41 O 7.280325 8.185202 8.597537 8.462467 4.551421 42 H 7.036286 8.074064 9.140372 8.688383 5.010137 31 32 33 34 35 31 H 0.000000 32 H 1.761365 0.000000 33 H 2.477031 3.050441 0.000000 34 H 2.455518 3.061703 2.654039 0.000000 35 H 2.651568 2.455212 3.782878 1.766157 0.000000 36 H 6.792917 7.217483 4.797712 5.031860 6.494609 37 H 7.611053 7.616559 6.749445 5.203650 5.784046 38 H 2.591807 2.484958 1.762762 3.832767 4.298740 39 O 7.590909 6.310416 7.836884 6.514718 5.360461 40 H 8.539664 7.234546 8.707431 7.429303 6.313426 41 O 7.920074 7.044542 8.677132 6.621503 5.337662 42 H 7.598300 6.721448 8.616639 6.539937 5.093665 36 37 38 39 40 36 H 0.000000 37 H 4.283154 0.000000 38 H 6.313145 8.090111 0.000000 39 O 8.745755 6.297135 7.902346 0.000000 40 H 9.355138 6.744732 8.758928 0.959814 0.000000 41 O 9.480880 6.255008 9.034316 2.750168 3.100858 42 H 9.870360 6.865553 8.873468 3.174866 3.633442 41 42 41 O 0.000000 42 H 0.962148 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3428248 0.1742692 0.1287598 Leave Link 202 at Thu Mar 1 06:30:13 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1936.0313618433 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029026534 Hartrees. Nuclear repulsion after empirical dispersion term = 1936.0284591900 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3729 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.57D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.33% GePol: Cavity surface area = 416.987 Ang**2 GePol: Cavity volume = 520.542 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158139713 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1936.0126452187 Hartrees. Leave Link 301 at Thu Mar 1 06:30:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43168 LenP2D= 92561. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.45D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 06:30:16 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 06:30:16 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000090 0.000017 0.000057 Rot= 1.000000 -0.000004 0.000010 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46385775794 Leave Link 401 at Thu Mar 1 06:30:24 2018, MaxMem= 3087007744 cpu: 92.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 1808. Iteration 1 A*A^-1 deviation from orthogonality is 5.60D-15 for 3614 2863. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 9.29D-15 for 1974 1922. E= -1479.02754574669 DIIS: error= 1.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02754574669 IErMin= 1 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 4.23D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.22D-03 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 E= -1479.02759417797 Delta-E= -0.000048431283 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02759417797 IErMin= 2 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 4.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-01 0.107D+01 Coeff: -0.698D-01 0.107D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=5.23D-04 DE=-4.84D-05 OVMax= 4.96D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.97D-06 CP: 1.00D+00 1.09D+00 E= -1479.02759590197 Delta-E= -0.000001723996 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02759590197 IErMin= 2 ErrMin= 3.52D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-01 0.545D+00 0.525D+00 Coeff: -0.701D-01 0.545D+00 0.525D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=2.72D-04 DE=-1.72D-06 OVMax= 2.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.13D+00 5.75D-01 E= -1479.02759689784 Delta-E= -0.000000995869 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02759689784 IErMin= 4 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-02-0.271D-01 0.915D-01 0.941D+00 Coeff: -0.543D-02-0.271D-01 0.915D-01 0.941D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=5.17D-05 DE=-9.96D-07 OVMax= 5.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 1.00D+00 1.13D+00 6.59D-01 1.07D+00 E= -1479.02759693753 Delta-E= -0.000000039698 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02759693753 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02-0.405D-01-0.279D-02 0.291D+00 0.750D+00 Coeff: 0.229D-02-0.405D-01-0.279D-02 0.291D+00 0.750D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=6.44D-06 DE=-3.97D-08 OVMax= 1.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.04D-08 CP: 1.00D+00 1.13D+00 6.67D-01 1.12D+00 9.21D-01 E= -1479.02759694062 Delta-E= -0.000000003086 Rises=F Damp=F DIIS: error= 9.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02759694062 IErMin= 6 ErrMin= 9.97D-07 ErrMax= 9.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-10 BMatP= 3.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-02-0.163D-01-0.108D-01 0.394D-01 0.368D+00 0.618D+00 Coeff: 0.159D-02-0.163D-01-0.108D-01 0.394D-01 0.368D+00 0.618D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=2.48D-06 DE=-3.09D-09 OVMax= 6.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 1.13D+00 6.68D-01 1.13D+00 9.79D-01 CP: 9.10D-01 E= -1479.02759694121 Delta-E= -0.000000000590 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02759694121 IErMin= 7 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 8.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-04 0.125D-02-0.205D-02-0.266D-01-0.410D-02 0.134D+00 Coeff-Com: 0.898D+00 Coeff: 0.540D-04 0.125D-02-0.205D-02-0.266D-01-0.410D-02 0.134D+00 Coeff: 0.898D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.35D-06 DE=-5.90D-10 OVMax= 2.31D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.97D-09 CP: 1.00D+00 1.13D+00 6.68D-01 1.13D+00 1.01D+00 CP: 9.84D-01 1.04D+00 E= -1479.02759694136 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 9.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02759694136 IErMin= 8 ErrMin= 9.22D-08 ErrMax= 9.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.203D-02-0.125D-03-0.166D-01-0.322D-01 0.144D-01 Coeff-Com: 0.426D+00 0.607D+00 Coeff: -0.112D-03 0.203D-02-0.125D-03-0.166D-01-0.322D-01 0.144D-01 Coeff: 0.426D+00 0.607D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=2.77D-07 DE=-1.54D-10 OVMax= 9.35D-07 Error on total polarization charges = 0.00904 SCF Done: E(RM062X) = -1479.02759694 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0035 KE= 1.473804536608D+03 PE=-7.351763228952D+03 EE= 2.462918450184D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 06:44:38 2018, MaxMem= 3087007744 cpu: 10180.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 06:44:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61693930D+02 Leave Link 801 at Thu Mar 1 06:44:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 06:44:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 06:44:39 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 06:44:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 06:44:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43168 LenP2D= 92561. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 06:45:01 2018, MaxMem= 3087007744 cpu: 265.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 06:45:01 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 06:49:06 2018, MaxMem= 3087007744 cpu: 2931.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.86470403D-01-3.65123281D-02 2.78948811D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000252604 -0.000176160 -0.000143682 2 6 0.000020132 -0.000010520 -0.000045213 3 6 0.000088372 -0.000077313 -0.000149749 4 6 0.000076809 0.000026118 0.000056853 5 6 0.000208969 -0.000134433 -0.000137380 6 6 0.000189499 -0.000027944 0.000077635 7 6 0.000261447 -0.000118290 -0.000031916 8 8 -0.000379068 0.000064727 -0.000281421 9 14 -0.000609086 0.000204569 -0.000320520 10 1 0.000025568 0.000006300 -0.000002200 11 6 0.000240099 -0.000109708 0.000079106 12 6 -0.000134967 0.000171039 -0.000000990 13 6 -0.000120491 0.000029042 -0.000067601 14 6 -0.000136659 0.000086614 -0.000050052 15 6 0.000060167 -0.000080254 -0.000061945 16 6 0.000037662 0.000009213 0.000017141 17 6 0.000241702 -0.000156757 0.000010467 18 6 0.000245437 -0.000112983 0.000047245 19 1 -0.000012245 0.000002235 -0.000004314 20 1 0.000003430 -0.000005361 -0.000004651 21 1 0.000000159 0.000001250 0.000002279 22 1 0.000014392 -0.000010795 0.000000288 23 1 0.000015518 -0.000006194 0.000005006 24 1 -0.000007824 -0.000003489 -0.000023430 25 1 -0.000008008 0.000030427 0.000002543 26 6 0.000571015 -0.000207723 0.000483529 27 6 0.000241136 0.000162992 0.000598626 28 1 0.000011345 -0.000007527 0.000003217 29 1 0.000002251 -0.000001620 -0.000004368 30 1 -0.000002537 0.000003744 -0.000000197 31 1 0.000029019 -0.000004189 0.000039384 32 1 0.000032070 -0.000025413 0.000005149 33 1 0.000000687 0.000015745 0.000036527 34 1 0.000000526 -0.000006097 0.000019264 35 1 0.000007533 -0.000009419 -0.000014073 36 1 0.000008270 -0.000007406 -0.000006000 37 1 0.000007992 -0.000000714 0.000005219 38 1 0.000017252 -0.000001122 0.000032445 39 8 -0.000384028 0.000133793 -0.000152868 40 1 -0.000022109 0.000014165 0.000000585 41 8 -0.000501691 -0.000854902 -0.001628980 42 1 -0.000087140 0.001194358 0.001609046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628980 RMS 0.000286823 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 06:49:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 300 Point Number: 87 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.068337 -0.373537 -1.072642 2 6 2.050324 -0.504795 0.754668 3 6 3.180476 -0.606743 1.563973 4 6 0.792279 -0.497717 1.360619 5 6 3.054721 -0.692286 2.944192 6 6 0.664861 -0.596967 2.738571 7 6 1.797876 -0.688172 3.534610 8 8 -1.062885 -0.469850 -1.752245 9 14 -2.304121 0.559505 -1.542698 10 1 -0.159250 -0.112586 -1.755937 11 6 2.130933 -2.163449 -1.608520 12 6 3.839337 -0.072377 -1.553004 13 6 -2.684434 1.002692 0.220821 14 6 -3.600739 0.259013 0.970080 15 6 -2.055178 2.088090 0.838020 16 6 -3.883544 0.591303 2.287672 17 6 -2.335064 2.425198 2.155458 18 6 -3.253171 1.677607 2.880364 19 1 -4.107630 -0.580928 0.510035 20 1 -1.334821 2.679367 0.282468 21 1 -4.600929 0.007811 2.851083 22 1 -1.839460 3.270785 2.615491 23 1 -3.477776 1.941471 3.906352 24 1 3.818196 0.579184 -2.428217 25 1 4.384737 0.463385 -0.776642 26 6 3.325177 -2.247547 -2.560740 27 6 4.445178 -1.431055 -1.918680 28 1 1.703798 -0.753814 4.611032 29 1 4.170072 -0.620349 1.123105 30 1 -0.099312 -0.410592 0.749190 31 1 3.620388 -3.282365 -2.741251 32 1 3.062243 -1.808318 -3.527421 33 1 4.785670 -1.942719 -1.014071 34 1 2.288997 -2.798831 -0.735469 35 1 1.190959 -2.454604 -2.075293 36 1 3.942533 -0.765113 3.559811 37 1 -0.320715 -0.589068 3.186816 38 1 5.306810 -1.320953 -2.579048 39 8 -1.899447 1.915349 -2.371008 40 1 -2.482859 2.674670 -2.305410 41 8 -3.643889 -0.193106 -2.097581 42 1 -3.543635 -0.753812 -2.873008 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11047 NET REACTION COORDINATE UP TO THIS POINT = 9.68264 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. Point Number 88 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 06:49:06 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.067396 -0.374192 -1.073205 2 6 0 2.050533 -0.504885 0.754200 3 6 0 3.181334 -0.607442 1.562578 4 6 0 0.793003 -0.497501 1.361147 5 6 0 3.056683 -0.693526 2.942853 6 6 0 0.666673 -0.597251 2.739203 7 6 0 1.800294 -0.689287 3.534276 8 8 0 -1.066068 -0.469397 -1.754246 9 14 0 -2.306835 0.560543 -1.543692 10 1 0 -0.161942 -0.113203 -1.757003 11 6 0 2.133074 -2.164579 -1.607737 12 6 0 3.838136 -0.070836 -1.553062 13 6 0 -2.685561 1.003063 0.220249 14 6 0 -3.601999 0.259800 0.969749 15 6 0 -2.054595 2.087369 0.837599 16 6 0 -3.883130 0.591381 2.287896 17 6 0 -2.332772 2.423734 2.155589 18 6 0 -3.250908 1.676506 2.880838 19 1 0 -4.110281 -0.579226 0.509522 20 1 0 -1.334185 2.678290 0.281729 21 1 0 -4.600603 0.008248 2.851572 22 1 0 -1.835750 3.268387 2.615806 23 1 0 -3.474087 1.939738 3.907306 24 1 0 3.816436 0.577412 -2.430831 25 1 0 4.381362 0.469094 -0.777912 26 6 0 3.330338 -2.249420 -2.556271 27 6 0 4.447331 -1.429562 -1.913223 28 1 0 1.707059 -0.755509 4.610746 29 1 0 4.170604 -0.621110 1.120955 30 1 0 -0.099051 -0.409767 0.750429 31 1 0 3.627645 -3.284358 -2.732928 32 1 0 3.069682 -1.813323 -3.525030 33 1 0 4.785994 -1.938235 -1.006151 34 1 0 2.288703 -2.798930 -0.733434 35 1 0 1.194750 -2.456872 -2.077222 36 1 0 3.944964 -0.766959 3.557732 37 1 0 -0.318526 -0.589218 3.188267 38 1 0 5.310730 -1.320032 -2.571422 39 8 0 -1.902260 1.916394 -2.371952 40 1 0 -2.485715 2.675687 -2.306110 41 8 0 -3.647630 -0.190761 -2.099227 42 1 0 -3.542016 -0.754841 -2.867319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832150 0.000000 3 C 2.870996 1.393809 0.000000 4 C 2.750519 1.396360 2.399330 0.000000 5 C 4.148420 2.416221 1.388563 2.768477 0.000000 6 C 4.067706 2.421536 2.776342 1.387425 2.400602 7 C 4.625960 2.797399 2.408643 2.402895 1.388636 8 O 3.208033 4.000845 5.390807 3.628031 6.253803 9 Si 4.497663 5.040049 6.413509 4.377961 7.104160 10 H 2.346410 3.369659 4.737234 3.283667 5.725816 11 C 1.869632 2.887931 3.684349 3.659127 4.870824 12 C 1.859518 2.950827 3.229017 4.236448 4.605613 13 C 5.114728 4.998959 6.230251 3.956482 6.577564 14 C 6.059509 5.708093 6.864195 4.476913 7.009994 15 C 5.167326 4.855802 5.933174 3.881298 6.187942 16 C 6.902035 6.225944 7.202078 4.889862 7.088086 17 C 6.133105 5.454729 6.320210 4.351462 6.275612 18 C 6.937159 6.114437 6.951832 4.836216 6.738442 19 H 6.380497 6.166119 7.367318 4.977362 7.569645 20 H 4.766995 4.670348 5.729443 3.971867 6.142511 21 H 7.746763 6.992845 7.911960 5.618552 7.689918 22 H 6.489356 5.727684 6.426701 4.760928 6.303936 23 H 7.801782 6.814667 7.502034 5.534539 7.107405 24 H 2.409946 3.799238 4.213615 4.967463 5.573957 25 H 2.480478 2.954449 2.841988 4.287914 4.117105 26 C 2.703884 3.954810 4.436577 4.985324 5.721544 27 C 2.735604 3.703351 3.789436 4.994432 5.104618 28 H 5.708112 3.879914 3.389209 3.385551 2.146437 29 H 3.049393 2.154697 1.083455 3.388386 2.136675 30 H 2.832030 2.151691 3.385201 1.084636 3.853037 31 H 3.695690 4.729991 5.080989 5.706419 6.265214 32 H 3.014485 4.589388 5.229759 5.548818 6.564117 33 H 3.137117 3.554726 3.308219 4.860431 4.487144 34 H 2.458409 2.744526 3.297133 3.452675 4.305533 35 H 2.471258 3.543948 4.540380 3.977803 5.637139 36 H 5.012495 3.393721 2.142245 3.851291 1.082826 37 H 4.888661 3.397681 3.859044 2.140626 3.385726 38 H 3.695738 4.727907 4.704473 6.045784 5.990031 39 O 4.763580 5.591064 6.906027 5.198785 7.723338 40 H 5.617173 6.329225 7.606651 5.853879 8.343943 41 O 5.809293 6.380421 7.759973 5.638040 8.403758 42 H 5.901630 6.667419 8.052897 6.061233 8.792308 6 7 8 9 10 6 C 0.000000 7 C 1.387699 0.000000 8 O 4.817657 6.019372 0.000000 9 Si 5.340920 6.649536 1.626225 0.000000 10 H 4.597475 5.672731 0.971764 2.258318 0.000000 11 C 4.847962 5.359807 3.623481 5.209911 3.081805 12 C 5.362726 5.515096 4.924484 6.177329 4.005497 13 C 4.488163 5.828354 2.947799 1.857618 3.394735 14 C 4.699688 6.054943 3.792469 2.843463 4.405486 15 C 4.269494 5.462788 3.772518 2.839959 3.893149 16 C 4.724112 5.957759 5.039841 4.143275 5.541199 17 C 4.296932 5.354802 5.026087 4.142081 5.143630 18 C 4.531829 5.615924 5.555396 4.659733 5.852721 19 H 5.271725 6.640493 3.795252 2.960942 4.576428 20 H 4.557607 5.634234 3.758325 2.960247 3.650071 21 H 5.303154 6.474884 5.825344 4.988461 6.399642 22 H 4.606573 5.452301 5.801792 4.985556 5.775660 23 H 4.994664 5.905084 6.607243 5.742651 6.875266 24 H 6.166855 6.422761 5.039089 6.187224 4.093713 25 H 5.225525 5.157395 5.613242 6.732515 4.683941 26 C 6.153602 6.470688 4.810417 6.379570 4.171123 27 C 6.052370 6.101643 5.598639 7.050945 4.796103 28 H 2.147119 1.082528 6.948756 7.464612 6.667379 29 H 3.859642 3.383361 5.975997 7.103088 5.226047 30 H 2.139323 3.381633 2.685530 3.328483 2.525692 31 H 6.777324 7.025059 5.559925 7.170467 5.036827 32 H 6.818644 7.260069 4.695343 6.202247 4.057058 33 H 5.726668 5.575819 6.079783 7.539301 5.326968 34 H 4.420134 4.785654 4.209901 5.749916 3.777099 35 H 5.189894 5.914384 3.027486 4.653014 2.726891 36 H 3.383191 2.146204 7.308631 8.177516 6.748369 37 H 1.082747 2.149217 5.000161 5.259920 4.970595 38 H 7.091714 7.071106 6.484975 7.913285 5.663025 39 O 6.248339 7.441908 2.602455 1.639521 2.743380 40 H 6.790056 7.987680 3.494496 2.255464 3.671423 41 O 6.495294 7.852691 2.619372 1.634261 3.503306 42 H 7.012202 8.338164 2.729602 2.237833 3.615162 11 12 13 14 15 11 C 0.000000 12 C 2.700738 0.000000 13 C 6.049357 6.845181 0.000000 14 C 6.738851 7.863174 1.397874 0.000000 15 C 6.449442 6.715459 1.398198 2.398318 0.000000 16 C 7.678931 8.649245 2.424628 1.387981 2.772162 17 C 7.426912 7.619519 2.426584 2.774846 1.388388 18 C 7.993028 8.542085 2.802120 2.404700 2.403081 19 H 6.780531 8.227396 2.148754 1.083570 3.382928 20 H 6.248627 6.138164 2.153226 3.386067 1.084975 21 H 8.363552 9.519420 3.403073 2.145168 3.854995 22 H 7.943992 7.792487 3.404786 3.857556 2.145861 23 H 8.871380 9.344872 3.885039 3.386414 3.385241 24 H 3.321100 1.091410 7.034583 8.166885 6.887061 25 H 3.560849 1.089714 7.157014 8.175095 6.830098 26 C 1.529822 2.451635 7.380971 8.172288 7.702181 27 C 2.447316 1.531983 7.832465 8.715342 7.887386 28 H 6.390344 6.557652 6.454777 6.517193 6.038926 29 H 3.738929 2.750219 7.103254 7.823825 6.794796 30 H 3.690893 4.574099 2.994531 3.573104 3.172923 31 H 2.180299 3.429739 8.182897 8.862202 8.596043 32 H 2.162551 2.741430 7.421722 8.307359 7.778569 33 H 2.729675 2.164422 8.122772 8.893479 8.148531 34 H 1.091342 3.242688 6.333084 6.852520 6.723711 35 H 1.089175 3.599361 5.683866 6.298662 6.301154 36 H 5.649634 5.159090 7.631227 8.044162 7.179207 37 H 5.611931 6.326671 4.116716 4.052635 3.962789 38 H 3.426287 2.183135 8.782417 9.719696 8.802261 39 O 5.789843 6.129584 2.857838 4.098827 3.217710 40 H 6.726746 6.935529 3.036462 4.220647 3.227211 41 O 6.128136 7.506621 2.780424 3.102209 4.043832 42 H 5.981684 7.527401 3.654698 3.969406 4.900713 16 17 18 19 20 16 C 0.000000 17 C 2.403879 0.000000 18 C 1.388805 1.388276 0.000000 19 H 2.141152 3.858347 3.383783 0.000000 20 H 3.857074 2.138533 3.381238 4.286025 0.000000 21 H 1.082840 3.385561 2.146070 2.463886 4.939909 22 H 3.386097 1.082714 2.146393 4.941058 2.459207 23 H 2.146596 2.146012 1.082930 4.277249 4.274278 24 H 9.030498 7.890305 8.908939 8.533248 6.188745 25 H 8.815666 7.583247 8.549611 8.652425 6.218590 26 C 9.141675 8.724150 9.396161 8.218968 7.354885 27 C 9.546213 8.796187 9.586113 8.934511 7.424162 28 H 6.201609 5.696982 5.786943 7.119870 6.307180 29 H 8.227669 7.255029 7.965870 8.303533 6.472484 30 H 4.205396 3.872042 4.338822 4.022029 3.358769 31 H 9.830655 9.592001 10.170498 8.815141 8.322324 32 H 9.376263 8.911150 9.652145 8.327813 7.352554 33 H 9.612670 8.927497 9.631554 9.126219 7.773514 34 H 7.662517 7.548556 7.986224 6.886146 6.644984 35 H 7.357375 7.360734 7.837796 6.193557 6.191126 36 H 8.045907 7.180285 7.629500 8.614742 7.104319 37 H 3.861462 3.768487 3.718451 4.642540 4.489559 38 H 10.573246 9.735683 10.583384 9.939640 8.263288 39 O 5.233898 4.576173 5.428462 4.405266 2.818726 40 H 5.234691 4.471424 5.337445 4.600159 2.832480 41 O 4.462516 5.164097 5.333397 2.677783 4.387760 42 H 5.338999 6.065906 6.247999 3.428822 5.155328 21 22 23 24 25 21 H 0.000000 22 H 4.281180 0.000000 23 H 2.472704 2.473344 0.000000 24 H 9.953606 8.040964 9.756006 0.000000 25 H 9.698517 7.616157 9.264025 1.750148 0.000000 26 C 9.861118 9.158878 10.277503 2.871063 3.414313 27 C 10.326454 9.058694 10.391324 2.166539 2.213183 28 H 6.592769 5.720404 5.882470 7.470606 6.139152 29 H 8.962433 7.310203 8.530124 3.765246 2.199696 30 H 4.985329 4.474883 5.184295 5.140620 4.814803 31 H 10.475302 10.069564 11.037141 3.878166 4.298672 32 H 10.139647 9.359322 10.589901 2.733226 3.804812 33 H 10.333394 9.169242 10.363864 3.049301 2.451745 34 H 8.258029 8.064791 8.786421 4.076126 3.880874 35 H 7.997245 7.999190 8.771704 4.025563 4.517077 36 H 8.609664 7.112517 7.905107 6.138953 4.529468 37 H 4.336647 4.184591 4.107335 7.073416 6.240157 38 H 11.375750 9.951537 11.391796 2.419292 2.698402 39 O 6.181203 5.168176 6.473042 5.873654 6.642255 40 H 6.179779 4.999901 6.334434 6.643449 7.373004 41 O 5.045609 6.122104 6.375546 7.510814 8.163700 42 H 5.865886 7.011588 7.291153 7.490810 8.285141 26 27 28 29 30 26 C 0.000000 27 C 1.527531 0.000000 28 H 7.498862 7.108137 0.000000 29 H 4.108458 3.152207 4.273846 0.000000 30 H 5.106789 5.366993 4.275934 4.290910 0.000000 31 H 1.091190 2.187251 8.000830 4.715942 5.855366 32 H 1.093900 2.154788 8.316644 4.921238 5.503670 33 H 2.149103 1.093718 6.513695 2.576452 5.411604 34 H 2.170184 2.815447 5.751012 3.423918 3.689352 35 H 2.198468 3.414900 6.919971 4.738572 3.722925 36 H 6.321114 5.533784 2.473295 2.451544 4.935847 37 H 7.005012 7.031698 2.480744 4.942377 2.454267 38 H 2.187680 1.091183 8.055350 3.927088 6.413189 39 O 6.690893 7.191881 8.302067 7.451108 4.290903 40 H 7.625335 8.066880 8.786089 8.180479 4.955666 41 O 7.289650 8.191313 8.603218 8.466378 4.556415 42 H 7.039869 8.074355 9.136423 8.683820 5.006115 31 32 33 34 35 31 H 0.000000 32 H 1.761446 0.000000 33 H 2.477010 3.050587 0.000000 34 H 2.454869 3.061757 2.655492 0.000000 35 H 2.652105 2.454725 3.783281 1.766211 0.000000 36 H 6.783096 7.212941 4.786256 5.028540 6.494011 37 H 7.608982 7.618842 6.743080 5.201943 5.788222 38 H 2.591802 2.484955 1.762837 3.833795 4.298596 39 O 7.599866 6.321438 7.839408 6.517912 5.366916 40 H 8.548537 7.245648 8.709531 7.432349 6.319919 41 O 7.931049 7.056054 8.681848 6.626309 5.346436 42 H 7.603983 6.728114 8.615110 6.536745 5.094910 36 37 38 39 40 36 H 0.000000 37 H 4.283158 0.000000 38 H 6.303787 8.086818 0.000000 39 O 8.749375 6.300980 7.908316 0.000000 40 H 9.358958 6.748667 8.764742 0.959834 0.000000 41 O 9.485814 6.260934 9.041594 2.749691 3.099899 42 H 9.865915 6.862102 8.875703 3.173277 3.633078 41 42 41 O 0.000000 42 H 0.958804 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3428128 0.1741755 0.1287052 Leave Link 202 at Thu Mar 1 06:49:07 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1935.8403470683 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029020495 Hartrees. Nuclear repulsion after empirical dispersion term = 1935.8374450188 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3729 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.81D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.30% GePol: Cavity surface area = 417.061 Ang**2 GePol: Cavity volume = 520.639 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158144881 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1935.8216305307 Hartrees. Leave Link 301 at Thu Mar 1 06:49:07 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43167 LenP2D= 92556. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.45D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 06:49:10 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 06:49:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000157 -0.000039 0.000140 Rot= 1.000000 0.000009 0.000004 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46386768085 Leave Link 401 at Thu Mar 1 06:49:18 2018, MaxMem= 3087007744 cpu: 92.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 5.71D-15 for 1560 1139. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-14 for 2368 1666. E= -1479.02760953960 DIIS: error= 1.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02760953960 IErMin= 1 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-05 BMatP= 3.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=9.02D-04 OVMax= 9.91D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 E= -1479.02764458817 Delta-E= -0.000035048574 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02764458817 IErMin= 2 ErrMin= 3.40D-05 ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 3.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-01 0.104D+01 Coeff: -0.406D-01 0.104D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=4.23D-04 DE=-3.50D-05 OVMax= 3.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.45D-06 CP: 1.00D+00 1.07D+00 E= -1479.02764575842 Delta-E= -0.000001170253 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02764575842 IErMin= 2 ErrMin= 3.40D-05 ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-01 0.536D+00 0.528D+00 Coeff: -0.640D-01 0.536D+00 0.528D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.67D-04 DE=-1.17D-06 OVMax= 1.90D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.27D-07 CP: 1.00D+00 1.12D+00 5.33D-01 E= -1479.02764666686 Delta-E= -0.000000908442 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02764666686 IErMin= 4 ErrMin= 5.40D-06 ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-02-0.656D-02 0.101D+00 0.914D+00 Coeff: -0.862D-02-0.656D-02 0.101D+00 0.914D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=3.54D-05 DE=-9.08D-07 OVMax= 4.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 1.00D+00 1.12D+00 6.18D-01 1.09D+00 E= -1479.02764669857 Delta-E= -0.000000031705 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02764669857 IErMin= 5 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 2.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.347D-01-0.172D-02 0.272D+00 0.763D+00 Coeff: 0.119D-02-0.347D-01-0.172D-02 0.272D+00 0.763D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=4.76D-06 DE=-3.17D-08 OVMax= 1.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.50D-08 CP: 1.00D+00 1.12D+00 6.25D-01 1.15D+00 9.03D-01 E= -1479.02764670091 Delta-E= -0.000000002341 Rises=F Damp=F DIIS: error= 9.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02764670091 IErMin= 6 ErrMin= 9.37D-07 ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.161D-01-0.115D-01 0.344D-01 0.381D+00 0.611D+00 Coeff: 0.145D-02-0.161D-01-0.115D-01 0.344D-01 0.381D+00 0.611D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=2.03D-06 DE=-2.34D-09 OVMax= 5.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.12D+00 6.25D-01 1.17D+00 9.70D-01 CP: 8.80D-01 E= -1479.02764670151 Delta-E= -0.000000000602 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02764670151 IErMin= 7 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 7.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.102D-03-0.247D-02-0.214D-01 0.110D-01 0.137D+00 Coeff-Com: 0.876D+00 Coeff: 0.198D-03-0.102D-03-0.247D-02-0.214D-01 0.110D-01 0.137D+00 Coeff: 0.876D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=9.50D-07 DE=-6.02D-10 OVMax= 2.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.95D-09 CP: 1.00D+00 1.12D+00 6.26D-01 1.17D+00 9.94D-01 CP: 9.66D-01 1.07D+00 E= -1479.02764670160 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02764670160 IErMin= 8 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-12 BMatP= 2.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-04 0.178D-02 0.644D-05-0.147D-01-0.359D-01 0.136D-02 Coeff-Com: 0.424D+00 0.624D+00 Coeff: -0.650D-04 0.178D-02 0.644D-05-0.147D-01-0.359D-01 0.136D-02 Coeff: 0.424D+00 0.624D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=2.41D-07 DE=-8.73D-11 OVMax= 9.50D-07 Error on total polarization charges = 0.00903 SCF Done: E(RM062X) = -1479.02764670 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 KE= 1.473808423342D+03 PE=-7.351373574235D+03 EE= 2.462715873661D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 07:03:28 2018, MaxMem= 3087007744 cpu: 10135.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 07:03:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61554175D+02 Leave Link 801 at Thu Mar 1 07:03:29 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 07:03:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 07:03:29 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 07:03:29 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 07:03:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43167 LenP2D= 92556. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 07:03:52 2018, MaxMem= 3087007744 cpu: 264.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 07:03:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 07:07:56 2018, MaxMem= 3087007744 cpu: 2927.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.94257704D-01-3.85477465D-02 2.87694585D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000246473 -0.000194047 -0.000156591 2 6 0.000016270 -0.000011511 -0.000046217 3 6 0.000085505 -0.000074230 -0.000144325 4 6 0.000071368 0.000023724 0.000064222 5 6 0.000203799 -0.000131332 -0.000144266 6 6 0.000192413 -0.000027811 0.000069781 7 6 0.000252391 -0.000118275 -0.000034884 8 8 -0.000453170 0.000089392 -0.000274365 9 14 -0.000680099 0.000254928 -0.000257929 10 1 -0.000043500 -0.000012215 -0.000004587 11 6 0.000236078 -0.000137917 0.000070066 12 6 -0.000099147 0.000173416 -0.000019186 13 6 -0.000123919 0.000050929 -0.000074967 14 6 -0.000138301 0.000092863 -0.000035298 15 6 0.000062142 -0.000077984 -0.000043831 16 6 0.000047667 0.000018353 0.000015687 17 6 0.000247686 -0.000160625 0.000005629 18 6 0.000232908 -0.000126995 0.000040232 19 1 -0.000004659 0.000011845 0.000001405 20 1 0.000001814 -0.000003577 0.000000333 21 1 0.000002095 0.000002367 0.000001032 22 1 0.000010714 -0.000009918 0.000000934 23 1 0.000011007 -0.000007554 -0.000000041 24 1 -0.000002286 -0.000033932 0.000026039 25 1 -0.000035775 -0.000004693 -0.000043541 26 6 0.000566905 -0.000205121 0.000496561 27 6 0.000224239 0.000191996 0.000623445 28 1 0.000010470 -0.000003668 -0.000002769 29 1 -0.000000335 -0.000001010 -0.000004713 30 1 0.000003042 0.000001160 0.000007794 31 1 0.000012100 0.000026049 0.000039739 32 1 0.000040110 -0.000032303 0.000044040 33 1 -0.000019450 0.000033302 -0.000009329 34 1 -0.000006856 0.000013043 -0.000019709 35 1 0.000030508 -0.000002707 0.000005620 36 1 0.000006699 -0.000004805 -0.000007756 37 1 0.000007106 0.000000168 0.000005440 38 1 0.000001472 0.000008926 0.000038710 39 8 -0.000378949 0.000165024 -0.000123600 40 1 -0.000007166 0.000004336 -0.000008312 41 8 -0.000364946 0.001164732 0.001196717 42 1 0.000028526 -0.000944322 -0.001297210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297210 RMS 0.000258019 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 07:07:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 300 Point Number: 88 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.067396 -0.374192 -1.073205 2 6 2.050533 -0.504885 0.754200 3 6 3.181334 -0.607442 1.562578 4 6 0.793003 -0.497501 1.361147 5 6 3.056683 -0.693526 2.942853 6 6 0.666673 -0.597251 2.739203 7 6 1.800294 -0.689287 3.534276 8 8 -1.066068 -0.469397 -1.754246 9 14 -2.306835 0.560543 -1.543692 10 1 -0.161942 -0.113203 -1.757003 11 6 2.133074 -2.164579 -1.607737 12 6 3.838136 -0.070836 -1.553062 13 6 -2.685561 1.003063 0.220249 14 6 -3.601999 0.259800 0.969749 15 6 -2.054595 2.087369 0.837599 16 6 -3.883130 0.591381 2.287896 17 6 -2.332772 2.423734 2.155589 18 6 -3.250908 1.676506 2.880838 19 1 -4.110281 -0.579226 0.509522 20 1 -1.334185 2.678290 0.281729 21 1 -4.600603 0.008248 2.851572 22 1 -1.835750 3.268387 2.615806 23 1 -3.474087 1.939738 3.907306 24 1 3.816436 0.577412 -2.430831 25 1 4.381362 0.469094 -0.777912 26 6 3.330338 -2.249420 -2.556271 27 6 4.447331 -1.429562 -1.913223 28 1 1.707059 -0.755509 4.610746 29 1 4.170604 -0.621110 1.120955 30 1 -0.099051 -0.409767 0.750429 31 1 3.627645 -3.284358 -2.732928 32 1 3.069682 -1.813323 -3.525030 33 1 4.785994 -1.938235 -1.006151 34 1 2.288703 -2.798930 -0.733434 35 1 1.194750 -2.456872 -2.077222 36 1 3.944964 -0.766959 3.557732 37 1 -0.318526 -0.589218 3.188267 38 1 5.310730 -1.320032 -2.571422 39 8 -1.902260 1.916394 -2.371952 40 1 -2.485715 2.675687 -2.306110 41 8 -3.647630 -0.190761 -2.099227 42 1 -3.542016 -0.754841 -2.867319 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10903 NET REACTION COORDINATE UP TO THIS POINT = 9.79167 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. Point Number 89 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 07:07:57 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.066365 -0.374926 -1.073853 2 6 0 2.050601 -0.505058 0.753649 3 6 0 3.182075 -0.608246 1.561057 4 6 0 0.793619 -0.497342 1.361661 5 6 0 3.058588 -0.694895 2.941373 6 6 0 0.668441 -0.597586 2.739808 7 6 0 1.802687 -0.690505 3.533854 8 8 0 -1.069156 -0.468667 -1.756317 9 14 0 -2.309367 0.561621 -1.544951 10 1 0 -0.164741 -0.113500 -1.758071 11 6 0 2.135252 -2.165757 -1.607037 12 6 0 3.836824 -0.069309 -1.553041 13 6 0 -2.686827 1.003615 0.219429 14 6 0 -3.603377 0.260792 0.969239 15 6 0 -2.054006 2.086665 0.837089 16 6 0 -3.882771 0.591548 2.287955 17 6 0 -2.330405 2.422177 2.155668 18 6 0 -3.248649 1.675370 2.881215 19 1 0 -4.113018 -0.577277 0.508813 20 1 0 -1.333467 2.677249 0.281028 21 1 0 -4.600323 0.008743 2.851867 22 1 0 -1.831905 3.265818 2.616136 23 1 0 -3.470419 1.937922 3.908154 24 1 0 3.814642 0.575596 -2.433166 25 1 0 4.377683 0.474692 -0.779182 26 6 0 3.335662 -2.251184 -2.551546 27 6 0 4.449441 -1.427801 -1.907555 28 1 0 1.710356 -0.757205 4.610366 29 1 0 4.170996 -0.621949 1.118634 30 1 0 -0.098929 -0.409020 0.751733 31 1 0 3.635087 -3.286092 -2.724372 32 1 0 3.077430 -1.818214 -3.522249 33 1 0 4.786265 -1.933420 -0.998193 34 1 0 2.288241 -2.799123 -0.731623 35 1 0 1.198718 -2.459145 -2.079341 36 1 0 3.947377 -0.768886 3.555449 37 1 0 -0.316353 -0.589347 3.189749 38 1 0 5.314542 -1.318637 -2.563531 39 8 0 -1.905089 1.917713 -2.373015 40 1 0 -2.488504 2.677012 -2.306806 41 8 0 -3.650431 -0.189363 -2.098764 42 1 0 -3.550503 -0.751536 -2.872005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832197 0.000000 3 C 2.870888 1.393839 0.000000 4 C 2.750744 1.396331 2.399329 0.000000 5 C 4.148365 2.416239 1.388535 2.768502 0.000000 6 C 4.067896 2.421519 2.776315 1.387447 2.400604 7 C 4.626022 2.797390 2.408611 2.402905 1.388646 8 O 3.210301 4.004265 5.394202 3.632153 6.257615 9 Si 4.499565 5.042885 6.416526 4.381589 7.107804 10 H 2.348261 3.371913 4.739469 3.286109 5.728232 11 C 1.869787 2.887546 3.682186 3.660157 4.868677 12 C 1.859448 2.949795 3.227499 4.235539 4.603995 13 C 5.115251 5.000471 6.232341 3.958671 6.580556 14 C 6.060060 5.709682 6.866428 4.479100 7.013161 15 C 5.166100 4.855079 5.933230 3.880881 6.188999 16 C 6.901307 6.225877 7.202773 4.890023 7.089736 17 C 6.130675 5.452300 6.318581 4.348973 6.274927 18 C 6.935103 6.112516 6.950678 4.834217 6.738176 19 H 6.382049 6.168903 7.370656 4.980846 7.573844 20 H 4.765536 4.669301 5.729142 3.971183 6.143203 21 H 7.746174 6.992947 7.912812 5.618848 7.691686 22 H 6.485950 5.723829 6.423516 4.756938 6.301583 23 H 7.799079 6.811807 7.499834 5.531470 7.105935 24 H 2.409916 3.799400 4.213720 4.967744 5.574176 25 H 2.480096 2.953776 2.842350 4.286441 4.117096 26 C 2.704632 3.952803 4.431290 4.985090 5.715852 27 C 2.735445 3.699716 3.782745 4.991849 5.097424 28 H 5.708172 3.879898 3.389164 3.385561 2.146427 29 H 3.049179 2.154751 1.083462 3.388401 2.136621 30 H 2.832388 2.151675 3.385216 1.084645 3.853072 31 H 3.695942 4.726666 5.073557 5.704974 6.256782 32 H 3.016617 4.589342 5.226373 5.550952 6.560535 33 H 3.135680 3.548666 3.298374 4.855147 4.476494 34 H 2.458268 2.743217 3.294732 3.451655 4.302570 35 H 2.471394 3.545419 4.540048 3.981616 5.637310 36 H 5.012370 3.393737 2.142217 3.851316 1.082825 37 H 4.888929 3.397670 3.859015 2.140657 3.385714 38 H 3.695996 4.724289 4.697265 6.043211 5.981836 39 O 4.766179 5.594044 6.909170 5.202242 7.727000 40 H 5.619727 6.332096 7.609780 5.857176 8.347657 41 O 5.810907 6.382609 7.762274 5.640831 8.406514 42 H 5.909686 6.676712 8.062269 6.071239 8.802196 6 7 8 9 10 6 C 0.000000 7 C 1.387681 0.000000 8 O 4.821929 6.023504 0.000000 9 Si 5.345115 6.653651 1.626128 0.000000 10 H 4.599940 5.675225 0.971655 2.258457 0.000000 11 C 4.848273 5.358705 3.629136 5.215082 3.086185 12 C 5.361556 5.513628 4.926403 6.178495 4.007058 13 C 4.491545 5.831912 2.947549 1.857653 3.394020 14 C 4.703207 6.058692 3.792498 2.843609 4.404830 15 C 4.270511 5.464366 3.771658 2.839909 3.891645 16 C 4.725647 5.959896 5.039506 4.143388 5.539960 17 C 4.295726 5.354497 5.025073 4.142064 5.141703 18 C 4.530995 5.615986 5.554618 4.659789 5.850941 19 H 5.276372 6.645244 3.795748 2.961113 4.576324 20 H 4.558265 5.635433 3.757316 2.960146 3.648578 21 H 5.304721 6.477082 5.825154 4.988603 6.398504 22 H 4.603576 5.450225 5.800561 4.985509 5.773466 23 H 4.992393 5.903759 6.606358 5.742700 6.873277 24 H 6.167219 6.423106 5.039851 6.188102 4.094642 25 H 5.224132 5.156604 5.613624 6.731315 4.683782 26 C 6.151982 6.466670 4.817901 6.386818 4.177573 27 C 6.048405 6.095723 5.603367 7.054840 4.800043 28 H 2.147103 1.082521 6.952955 7.468962 6.669882 29 H 3.859623 3.383323 5.978965 7.105675 5.228056 30 H 2.139359 3.381653 2.689835 3.332107 2.527999 31 H 6.773944 7.018557 5.568206 7.178611 5.043587 32 H 6.819569 7.258463 4.704676 6.212158 4.065717 33 H 5.719579 5.566509 6.083273 7.541364 5.329352 34 H 4.418297 4.782920 4.213447 5.752747 3.779324 35 H 5.193341 5.916150 3.034732 4.660178 2.732085 36 H 3.383199 2.146230 7.312359 8.181148 6.750744 37 H 1.082743 2.149179 5.004482 5.264429 4.972961 38 H 7.087424 7.064402 6.490427 7.918135 5.667774 39 O 6.252259 7.445905 2.602674 1.639548 2.744593 40 H 6.793939 7.991733 3.494694 2.255525 3.672594 41 O 6.498544 7.855827 2.618829 1.633750 3.503122 42 H 7.022509 8.348377 2.735298 2.241845 3.620956 11 12 13 14 15 11 C 0.000000 12 C 2.700621 0.000000 13 C 6.052549 6.844767 0.000000 14 C 6.742195 7.863043 1.397878 0.000000 15 C 6.450328 6.712885 1.398200 2.398296 0.000000 16 C 7.680514 8.647666 2.424640 1.387975 2.772141 17 C 7.426249 7.615559 2.426598 2.774826 1.388386 18 C 7.992812 8.538762 2.802142 2.404687 2.403078 19 H 6.785350 8.228564 2.148717 1.083552 3.382880 20 H 6.249120 6.135087 2.153237 3.386058 1.084975 21 H 8.365300 9.518128 3.403082 2.145162 3.854973 22 H 7.942010 7.787143 3.404800 3.857534 2.145866 23 H 8.870234 9.340740 3.885053 3.386395 3.385231 24 H 3.319315 1.091336 7.034811 8.167157 6.886140 25 H 3.561714 1.089644 7.154320 8.173130 6.824765 26 C 1.529829 2.451276 7.385282 8.176564 7.703784 27 C 2.447521 1.531823 7.833401 8.716373 7.885390 28 H 6.389104 6.556115 6.458795 6.521494 6.041162 29 H 3.735890 2.748623 7.104982 7.825754 6.794594 30 H 3.693438 4.573569 2.996014 3.574509 3.171444 31 H 2.180159 3.429345 8.187438 8.866707 8.597459 32 H 2.162527 2.741009 7.428966 8.314380 7.783543 33 H 2.729934 2.164303 8.121323 8.892213 8.143627 34 H 1.091287 3.244182 6.333768 6.853260 6.722120 35 H 1.089149 3.598321 5.689685 6.304920 6.304774 36 H 5.646796 5.157354 7.634360 8.047522 7.180547 37 H 5.612895 6.325612 4.120616 4.056837 3.964276 38 H 3.426423 2.183017 8.784055 9.721334 8.800898 39 O 5.795326 6.131083 2.857876 4.098808 3.217994 40 H 6.732103 6.936874 3.036685 4.220608 3.228215 41 O 6.133683 7.508077 2.779523 3.101208 4.043279 42 H 5.993995 7.535098 3.658341 3.972752 4.904310 16 17 18 19 20 16 C 0.000000 17 C 2.403860 0.000000 18 C 1.388790 1.388276 0.000000 19 H 2.141148 3.858312 3.383762 0.000000 20 H 3.857053 2.138510 3.381221 4.285992 0.000000 21 H 1.082839 3.385541 2.146050 2.463897 4.939887 22 H 3.386070 1.082711 2.146382 4.941019 2.459184 23 H 2.146579 2.146006 1.082922 4.277228 4.274250 24 H 9.029917 7.888527 8.907425 8.534175 6.187634 25 H 8.812269 7.576575 8.544067 8.652028 6.212289 26 C 9.143723 8.723673 9.396056 8.224998 7.356200 27 C 9.544937 8.791952 9.582410 8.937446 7.421816 28 H 6.204498 5.697522 5.787842 7.125082 6.309002 29 H 8.228186 7.253299 7.964640 8.306550 6.471893 30 H 4.204590 3.868617 4.335910 4.024951 3.357187 31 H 9.832482 9.590945 10.169785 8.821808 8.323484 32 H 9.381355 8.914278 9.655504 8.336182 7.357317 33 H 9.608664 8.919925 9.624605 9.127291 7.768256 34 H 7.661324 7.545218 7.983160 6.888498 6.643258 35 H 7.362169 7.363241 7.840944 6.201170 6.194017 36 H 8.047890 7.180029 7.629664 8.619088 7.105280 37 H 3.863558 3.767626 3.717862 4.647820 4.490638 38 H 10.572430 9.731893 10.580055 9.943229 8.261637 39 O 5.233983 4.576500 5.428703 4.405094 2.819147 40 H 5.234975 4.472540 5.338227 4.599691 2.833901 41 O 4.461738 5.163604 5.332808 2.676550 4.387390 42 H 5.342234 6.069481 6.251442 3.431723 5.158820 21 22 23 24 25 21 H 0.000000 22 H 4.281150 0.000000 23 H 2.472682 2.473327 0.000000 24 H 9.953116 8.038422 9.753993 0.000000 25 H 9.695681 7.607730 9.257692 1.750103 0.000000 26 C 9.863265 9.156746 10.276140 2.869516 3.414305 27 C 10.325405 9.052577 10.386277 2.166296 2.213110 28 H 6.595731 5.719202 5.881941 7.470992 6.138358 29 H 8.963141 7.306987 8.527929 3.765154 2.201601 30 H 4.984741 4.470306 5.180548 5.140922 4.812973 31 H 10.477230 10.066606 11.034896 3.876813 4.298687 32 H 10.144704 9.361022 10.592157 2.731284 3.804273 33 H 10.329714 9.159456 10.355306 3.049322 2.452328 34 H 8.256987 8.060186 8.782328 4.076012 3.884056 35 H 8.002260 8.000462 8.774118 4.022177 4.517038 36 H 8.611789 7.110643 7.904107 6.139117 4.529976 37 H 4.338695 4.181892 4.105036 7.073852 6.238475 38 H 11.375105 9.945747 11.386985 2.419672 2.697709 39 O 6.181249 5.168595 6.473311 5.875391 6.640470 40 H 6.179915 5.001317 6.335309 6.645417 7.370779 41 O 5.044827 6.121732 6.375014 7.511612 8.162897 42 H 5.868804 7.015156 7.294529 7.496614 8.290939 26 27 28 29 30 26 C 0.000000 27 C 1.527477 0.000000 28 H 7.494436 7.101801 0.000000 29 H 4.101513 3.144002 4.273785 0.000000 30 H 5.108975 5.366321 4.275955 4.290945 0.000000 31 H 1.091128 2.187146 7.993637 4.706756 5.856938 32 H 1.093806 2.154547 8.314689 4.915764 5.508358 33 H 2.148983 1.093636 6.503894 2.565048 5.408434 34 H 2.170126 2.816757 5.748063 3.421740 3.689379 35 H 2.198352 3.414730 6.921745 4.736747 3.728523 36 H 6.314015 5.525455 2.473307 2.451462 4.935881 37 H 7.004383 7.028393 2.480701 4.942356 2.454326 38 H 2.187637 1.091156 8.047991 3.918088 6.412803 39 O 6.699033 7.196469 8.306277 7.453878 4.294176 40 H 7.633343 8.071182 8.790423 8.183259 4.958661 41 O 7.298056 8.196232 8.606562 8.468383 4.559249 42 H 7.054849 8.086198 9.146723 8.692729 5.016189 31 32 33 34 35 31 H 0.000000 32 H 1.761322 0.000000 33 H 2.476818 3.050287 0.000000 34 H 2.454013 3.061470 2.657183 0.000000 35 H 2.652508 2.454045 3.783618 1.766066 0.000000 36 H 6.772740 7.207754 4.774466 5.025294 6.493302 37 H 7.606782 7.620945 6.736624 5.200402 5.792659 38 H 2.591779 2.484630 1.762759 3.834869 4.298279 39 O 7.608981 6.332724 7.841912 6.521252 5.373709 40 H 8.557531 7.256996 8.711534 7.435493 6.326726 41 O 7.941026 7.067078 8.685093 6.629310 5.354114 42 H 7.620923 6.744636 8.626107 6.547120 5.108752 36 37 38 39 40 36 H 0.000000 37 H 4.283149 0.000000 38 H 6.293909 8.083259 0.000000 39 O 8.753049 6.305059 7.914122 0.000000 40 H 9.362736 6.752737 8.770328 0.959840 0.000000 41 O 9.488554 6.264538 9.047763 2.749764 3.099914 42 H 9.875762 6.872474 8.888519 3.175101 3.633488 41 42 41 O 0.000000 42 H 0.961211 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3428309 0.1740846 0.1286576 Leave Link 202 at Thu Mar 1 07:07:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1935.6670821364 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029013843 Hartrees. Nuclear repulsion after empirical dispersion term = 1935.6641807521 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3735 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 243 GePol: Fraction of low-weight points (<1% of avg) = 6.51% GePol: Cavity surface area = 417.108 Ang**2 GePol: Cavity volume = 520.696 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158147231 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1935.6483660290 Hartrees. Leave Link 301 at Thu Mar 1 07:07:58 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43164 LenP2D= 92556. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.45D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 07:08:01 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 07:08:01 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000100 -0.000006 0.000083 Rot= 1.000000 0.000000 0.000007 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46396944998 Leave Link 401 at Thu Mar 1 07:08:09 2018, MaxMem= 3087007744 cpu: 93.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.39D-14 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 6.10D-15 for 2432 775. Iteration 1 A^-1*A deviation from unit magnitude is 1.33D-14 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-14 for 2369 1667. E= -1479.02766163675 DIIS: error= 1.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02766163675 IErMin= 1 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 2.68D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=5.43D-04 OVMax= 8.70D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 E= -1479.02769419352 Delta-E= -0.000032556770 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02769419352 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 2.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-01 0.107D+01 Coeff: -0.706D-01 0.107D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=3.71D-04 DE=-3.26D-05 OVMax= 3.00D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 1.06D+00 E= -1479.02769539978 Delta-E= -0.000001206266 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02769539978 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-01 0.530D+00 0.536D+00 Coeff: -0.661D-01 0.530D+00 0.536D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.07D-04 DE=-1.21D-06 OVMax= 1.53D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.55D-07 CP: 1.00D+00 1.11D+00 5.89D-01 E= -1479.02769594985 Delta-E= -0.000000550063 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02769594985 IErMin= 4 ErrMin= 5.86D-06 ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 8.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-02-0.234D-01 0.118D+00 0.911D+00 Coeff: -0.569D-02-0.234D-01 0.118D+00 0.911D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=4.12D-05 DE=-5.50D-07 OVMax= 3.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 1.11D+00 6.86D-01 1.04D+00 E= -1479.02769597753 Delta-E= -0.000000027689 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02769597753 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-02-0.371D-01 0.639D-02 0.281D+00 0.748D+00 Coeff: 0.179D-02-0.371D-01 0.639D-02 0.281D+00 0.748D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.17D-08 MaxDP=4.66D-06 DE=-2.77D-08 OVMax= 1.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.05D-08 CP: 1.00D+00 1.11D+00 6.95D-01 1.10D+00 9.32D-01 E= -1479.02769597932 Delta-E= -0.000000001784 Rises=F Damp=F DIIS: error= 7.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02769597932 IErMin= 6 ErrMin= 7.43D-07 ErrMax= 7.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.156D-01-0.890D-02 0.424D-01 0.364D+00 0.617D+00 Coeff: 0.141D-02-0.156D-01-0.890D-02 0.424D-01 0.364D+00 0.617D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=1.85D-06 DE=-1.78D-09 OVMax= 5.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.11D+00 6.96D-01 1.11D+00 9.94D-01 CP: 9.25D-01 E= -1479.02769597976 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02769597976 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 4.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.839D-04 0.113D-02-0.270D-02-0.253D-01-0.935D-02 0.137D+00 Coeff-Com: 0.899D+00 Coeff: 0.839D-04 0.113D-02-0.270D-02-0.253D-01-0.935D-02 0.137D+00 Coeff: 0.899D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=8.63D-07 DE=-4.37D-10 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.22D-09 CP: 1.00D+00 1.11D+00 6.97D-01 1.11D+00 1.02D+00 CP: 1.01D+00 1.06D+00 E= -1479.02769597979 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 7.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.02769597979 IErMin= 8 ErrMin= 7.02D-08 ErrMax= 7.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-04 0.193D-02-0.573D-03-0.161D-01-0.354D-01 0.145D-01 Coeff-Com: 0.427D+00 0.609D+00 Coeff: -0.837D-04 0.193D-02-0.573D-03-0.161D-01-0.354D-01 0.145D-01 Coeff: 0.427D+00 0.609D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=2.12D-07 DE=-3.68D-11 OVMax= 7.08D-07 Error on total polarization charges = 0.00903 SCF Done: E(RM062X) = -1479.02769598 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 KE= 1.473805356372D+03 PE=-7.351032057036D+03 EE= 2.462550638655D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 07:22:20 2018, MaxMem= 3087007744 cpu: 10152.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 07:22:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61491244D+02 Leave Link 801 at Thu Mar 1 07:22:21 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 07:22:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 07:22:21 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 07:22:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 07:22:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43164 LenP2D= 92556. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 07:22:44 2018, MaxMem= 3087007744 cpu: 265.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 07:22:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 07:26:48 2018, MaxMem= 3087007744 cpu: 2924.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.91612540D-01-3.86637348D-02 2.83528387D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000260250 -0.000196982 -0.000151816 2 6 0.000013988 -0.000014953 -0.000046139 3 6 0.000083071 -0.000070906 -0.000147539 4 6 0.000070520 0.000017605 0.000059023 5 6 0.000201885 -0.000123542 -0.000142695 6 6 0.000188078 -0.000027915 0.000073291 7 6 0.000253892 -0.000110326 -0.000036518 8 8 -0.000373272 0.000069807 -0.000266520 9 14 -0.000539357 0.000229629 -0.000264057 10 1 0.000012718 0.000003219 -0.000001463 11 6 0.000233177 -0.000115671 0.000072168 12 6 -0.000137306 0.000157776 0.000001107 13 6 -0.000104469 0.000050276 -0.000058393 14 6 -0.000129895 0.000094397 -0.000042706 15 6 0.000061164 -0.000078741 -0.000046573 16 6 0.000042371 0.000014890 0.000012333 17 6 0.000240807 -0.000158847 0.000008937 18 6 0.000235803 -0.000117791 0.000040794 19 1 -0.000008123 0.000004349 -0.000002586 20 1 0.000003582 -0.000003308 -0.000002911 21 1 0.000000576 0.000001061 0.000000305 22 1 0.000012179 -0.000007801 0.000000843 23 1 0.000009833 -0.000005512 0.000006150 24 1 -0.000002945 -0.000004111 -0.000016384 25 1 -0.000007035 0.000022039 -0.000000596 26 6 0.000561545 -0.000186450 0.000501488 27 6 0.000215096 0.000178989 0.000592409 28 1 0.000007567 -0.000005345 0.000002866 29 1 0.000000053 -0.000000850 -0.000002759 30 1 -0.000000107 0.000001395 0.000003263 31 1 0.000024277 -0.000013295 0.000030502 32 1 0.000022462 -0.000013435 -0.000003299 33 1 -0.000001726 0.000010787 0.000030341 34 1 -0.000002609 0.000001133 0.000005360 35 1 0.000013954 -0.000005087 -0.000004584 36 1 0.000006379 -0.000005531 -0.000004352 37 1 0.000005274 -0.000000579 0.000003900 38 1 0.000018086 0.000005065 0.000019049 39 8 -0.000378870 0.000150877 -0.000141855 40 1 -0.000003954 -0.000005916 0.000001165 41 8 -0.000545581 -0.000363570 -0.000889098 42 1 -0.000042838 0.000623172 0.000807550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889098 RMS 0.000195487 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 07:26:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 300 Point Number: 89 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.066365 -0.374926 -1.073853 2 6 2.050601 -0.505058 0.753649 3 6 3.182075 -0.608246 1.561057 4 6 0.793619 -0.497342 1.361661 5 6 3.058588 -0.694895 2.941373 6 6 0.668441 -0.597586 2.739808 7 6 1.802687 -0.690505 3.533854 8 8 -1.069156 -0.468667 -1.756317 9 14 -2.309367 0.561621 -1.544951 10 1 -0.164741 -0.113500 -1.758071 11 6 2.135252 -2.165757 -1.607037 12 6 3.836824 -0.069309 -1.553041 13 6 -2.686827 1.003615 0.219429 14 6 -3.603377 0.260792 0.969239 15 6 -2.054006 2.086665 0.837089 16 6 -3.882771 0.591548 2.287955 17 6 -2.330405 2.422177 2.155668 18 6 -3.248649 1.675370 2.881215 19 1 -4.113018 -0.577277 0.508813 20 1 -1.333467 2.677249 0.281028 21 1 -4.600323 0.008743 2.851867 22 1 -1.831905 3.265818 2.616136 23 1 -3.470419 1.937922 3.908154 24 1 3.814642 0.575596 -2.433166 25 1 4.377683 0.474692 -0.779182 26 6 3.335662 -2.251184 -2.551546 27 6 4.449441 -1.427801 -1.907555 28 1 1.710356 -0.757205 4.610366 29 1 4.170996 -0.621949 1.118634 30 1 -0.098929 -0.409020 0.751733 31 1 3.635087 -3.286092 -2.724372 32 1 3.077430 -1.818214 -3.522249 33 1 4.786265 -1.933420 -0.998193 34 1 2.288241 -2.799123 -0.731623 35 1 1.198718 -2.459145 -2.079341 36 1 3.947377 -0.768886 3.555449 37 1 -0.316353 -0.589347 3.189749 38 1 5.314542 -1.318637 -2.563531 39 8 -1.905089 1.917713 -2.373015 40 1 -2.488504 2.677012 -2.306806 41 8 -3.650431 -0.189363 -2.098764 42 1 -3.550503 -0.751536 -2.872005 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10974 NET REACTION COORDINATE UP TO THIS POINT = 9.90141 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. Point Number 90 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 07:26:48 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.065371 -0.375757 -1.074424 2 6 0 2.050826 -0.505207 0.753178 3 6 0 3.182987 -0.608931 1.559621 4 6 0 0.794402 -0.497226 1.362245 5 6 0 3.060661 -0.696085 2.939988 6 6 0 0.670371 -0.597895 2.740488 7 6 0 1.805242 -0.691577 3.533518 8 8 0 -1.072466 -0.468111 -1.758478 9 14 0 -2.312213 0.562649 -1.546102 10 1 0 -0.167578 -0.114021 -1.758949 11 6 0 2.137579 -2.167035 -1.606077 12 6 0 3.835673 -0.067834 -1.552747 13 6 0 -2.687938 1.004052 0.218781 14 6 0 -3.604588 0.261644 0.968865 15 6 0 -2.053300 2.085902 0.836671 16 6 0 -3.882284 0.591619 2.288136 17 6 0 -2.327960 2.420596 2.155821 18 6 0 -3.246300 1.674198 2.881676 19 1 0 -4.115460 -0.575599 0.508298 20 1 0 -1.332756 2.676242 0.280349 21 1 0 -4.599981 0.009170 2.852234 22 1 0 -1.828324 3.263485 2.616410 23 1 0 -3.466996 1.936298 3.908957 24 1 0 3.813394 0.574131 -2.435018 25 1 0 4.374329 0.479675 -0.779812 26 6 0 3.340884 -2.252828 -2.546892 27 6 0 4.451672 -1.426130 -1.902057 28 1 0 1.713653 -0.758623 4.610077 29 1 0 4.171594 -0.622568 1.116517 30 1 0 -0.098639 -0.408443 0.753060 31 1 0 3.642040 -3.287677 -2.716757 32 1 0 3.084535 -1.822399 -3.519246 33 1 0 4.787098 -1.929113 -0.990784 34 1 0 2.288184 -2.799392 -0.729539 35 1 0 1.202653 -2.461493 -2.080944 36 1 0 3.949873 -0.770441 3.553395 37 1 0 -0.314075 -0.589495 3.191205 38 1 0 5.318026 -1.317204 -2.556418 39 8 0 -1.908052 1.918804 -2.374089 40 1 0 -2.491095 2.678328 -2.307059 41 8 0 -3.654398 -0.187157 -2.100042 42 1 0 -3.552526 -0.749174 -2.871404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832239 0.000000 3 C 2.870825 1.393879 0.000000 4 C 2.750904 1.396291 2.399329 0.000000 5 C 4.148340 2.416266 1.388514 2.768529 0.000000 6 C 4.068037 2.421497 2.776294 1.387470 2.400610 7 C 4.626072 2.797380 2.408584 2.402915 1.388659 8 O 3.212861 4.008085 5.398009 3.636613 6.261813 9 Si 4.501814 5.046099 6.419918 4.385530 7.111765 10 H 2.350137 3.374186 4.741744 3.288480 5.730650 11 C 1.869905 2.887089 3.679974 3.661055 4.866465 12 C 1.859457 2.948604 3.225774 4.234487 4.602175 13 C 5.115682 5.001932 6.234367 3.960812 6.583451 14 C 6.060506 5.711242 6.868629 4.481265 7.016275 15 C 5.164833 4.854345 5.933253 3.880487 6.189992 16 C 6.900523 6.225826 7.203479 4.890219 7.091374 17 C 6.128249 5.449908 6.316964 4.346561 6.274222 18 C 6.933029 6.110634 6.949550 4.832289 6.737908 19 H 6.383386 6.171548 7.373855 4.984186 7.577886 20 H 4.764176 4.668384 5.728948 3.970667 6.143972 21 H 7.745561 6.993129 7.913753 5.619241 7.693538 22 H 6.482839 5.720356 6.420720 4.753374 6.299609 23 H 7.796587 6.809276 7.497990 5.528770 7.104833 24 H 2.410205 3.799501 4.213573 4.968030 5.574114 25 H 2.479889 2.952748 2.842060 4.284696 4.116437 26 C 2.705271 3.950809 4.426148 4.984783 5.710327 27 C 2.735451 3.696273 3.776320 4.989404 5.090508 28 H 5.708226 3.879893 3.389193 3.385523 2.146517 29 H 3.049150 2.154865 1.083453 3.388439 2.136498 30 H 2.832614 2.151642 3.385234 1.084671 3.853125 31 H 3.696271 4.723828 5.066934 5.703852 6.249250 32 H 3.018049 4.588808 5.222748 5.552454 6.556742 33 H 3.134918 3.543459 3.289471 4.850636 4.466757 34 H 2.458169 2.741910 3.292270 3.450639 4.299540 35 H 2.471367 3.546646 4.539540 3.985042 5.637252 36 H 5.012368 3.393810 2.142273 3.851336 1.082818 37 H 4.889073 3.397622 3.859001 2.140638 3.385752 38 H 3.696268 4.720949 4.690610 6.040816 5.974276 39 O 4.768881 5.597173 6.912468 5.205828 7.730794 40 H 5.622118 6.334745 7.612654 5.860241 8.351058 41 O 5.814053 6.386830 7.766651 5.645829 8.411476 42 H 5.910105 6.677924 8.063548 6.073141 8.803940 6 7 8 9 10 6 C 0.000000 7 C 1.387662 0.000000 8 O 4.826492 6.027965 0.000000 9 Si 5.349535 6.658007 1.626205 0.000000 10 H 4.602307 5.677658 0.971701 2.258903 0.000000 11 C 4.848456 5.357505 3.635101 5.220673 3.090629 12 C 5.360220 5.511968 4.928730 6.180134 4.008824 13 C 4.494828 5.835350 2.947299 1.857638 3.393187 14 C 4.706668 6.062370 3.792438 2.843570 4.403990 15 C 4.271495 5.465869 3.770917 2.839884 3.890097 16 C 4.727180 5.962007 5.039165 4.143349 5.538579 17 C 4.294545 5.354160 5.024205 4.142034 5.139743 18 C 4.530193 5.616037 5.553924 4.659750 5.849073 19 H 5.280847 6.649822 3.796003 2.961058 4.575941 20 H 4.559032 5.636696 3.756531 2.960157 3.647183 21 H 5.306376 6.479358 5.824931 4.988544 6.397216 22 H 4.600992 5.448523 5.799636 4.985496 5.771429 23 H 4.990517 5.902811 6.605663 5.742656 6.871326 24 H 6.167503 6.423248 5.041389 6.189779 4.096189 25 H 5.222353 5.155274 5.614594 6.730820 4.684027 26 C 6.150352 6.462746 4.825399 6.394216 4.183857 27 C 6.044620 6.090043 5.608433 7.059185 4.804121 28 H 2.147006 1.082526 6.957395 7.473412 6.672259 29 H 3.859592 3.383234 5.982443 7.108729 5.230233 30 H 2.139425 3.381697 2.694387 3.336027 2.530144 31 H 6.771061 7.012810 5.576273 7.186695 5.050018 32 H 6.819961 7.256503 4.713285 6.221467 4.073505 33 H 5.713316 5.558082 6.087559 7.544367 5.332303 34 H 4.416445 4.780143 4.217529 5.756192 3.781755 35 H 5.196395 5.917592 3.041993 4.667523 2.737122 36 H 3.383153 2.146172 7.316508 8.185091 6.753170 37 H 1.082751 2.149211 5.008917 5.268972 4.975094 38 H 7.083454 7.058214 6.495849 7.923076 5.672342 39 O 6.256272 7.449997 2.602796 1.639532 2.745910 40 H 6.797517 7.995443 3.494786 2.255472 3.673740 41 O 6.504080 7.861241 2.619536 1.634172 3.504226 42 H 7.024890 8.350571 2.732819 2.239572 3.619233 11 12 13 14 15 11 C 0.000000 12 C 2.700558 0.000000 13 C 6.055701 6.844323 0.000000 14 C 6.745464 7.862859 1.397871 0.000000 15 C 6.451198 6.710283 1.398196 2.398309 0.000000 16 C 7.682045 8.646046 2.424622 1.387975 2.772150 17 C 7.425583 7.611579 2.426583 2.774837 1.388386 18 C 7.992568 8.535404 2.802119 2.404688 2.403080 19 H 6.789974 8.229596 2.148706 1.083554 3.382887 20 H 6.249733 6.132116 2.153259 3.386083 1.084978 21 H 8.367025 9.516829 3.403053 2.145141 3.854983 22 H 7.940298 7.782057 3.404790 3.857534 2.145877 23 H 8.869284 9.336794 3.885024 3.386376 3.385241 24 H 3.318056 1.091338 7.035254 8.167650 6.885310 25 H 3.562420 1.089654 7.151768 8.171201 6.819633 26 C 1.529849 2.450987 7.389379 8.180629 7.705212 27 C 2.447769 1.531809 7.834397 8.717459 7.883505 28 H 6.387793 6.554430 6.462546 6.525569 6.043166 29 H 3.732976 2.746915 7.106687 7.827683 6.794367 30 H 3.695787 4.572917 2.997510 3.575928 3.170086 31 H 2.180104 3.429257 8.191762 8.871026 8.598785 32 H 2.162341 2.740406 7.435262 8.320501 7.787566 33 H 2.730411 2.164572 8.120510 8.891571 8.139471 34 H 1.091272 3.245581 6.334610 6.854142 6.720684 35 H 1.089170 3.597414 5.695212 6.310813 6.308130 36 H 5.644027 5.155520 7.637343 8.050769 7.181739 37 H 5.613657 6.324367 4.124308 4.060875 3.965663 38 H 3.426457 2.183037 8.785524 9.722830 8.799468 39 O 5.800953 6.132839 2.857966 4.098750 3.218384 40 H 6.737474 6.938184 3.036744 4.220415 3.228880 41 O 6.140921 7.510987 2.780282 3.101950 4.044081 42 H 5.999057 7.535819 3.656578 3.971414 4.902567 16 17 18 19 20 16 C 0.000000 17 C 2.403870 0.000000 18 C 1.388792 1.388281 0.000000 19 H 2.141166 3.858326 3.383777 0.000000 20 H 3.857065 2.138500 3.381219 4.286009 0.000000 21 H 1.082839 3.385564 2.146074 2.463889 4.939901 22 H 3.386058 1.082700 2.146359 4.941022 2.459192 23 H 2.146553 2.146027 1.082917 4.277221 4.274259 24 H 9.029504 7.886790 8.905990 8.535322 6.186675 25 H 8.808887 7.570059 8.538581 8.651552 6.206422 26 C 9.145629 8.723084 9.395844 8.230696 7.357441 27 C 9.543785 8.787894 9.578878 8.940300 7.419701 28 H 6.207179 5.697846 5.788534 7.129982 6.310741 29 H 8.228723 7.251565 7.963420 8.309477 6.471413 30 H 4.203873 3.865369 4.333147 4.027742 3.355858 31 H 9.834294 9.589959 10.169164 8.828090 8.324637 32 H 9.385613 8.916530 9.658026 8.343594 7.361192 33 H 9.605394 8.913201 9.618487 9.128789 7.763871 34 H 7.660286 7.542040 7.980250 6.890875 6.641810 35 H 7.366609 7.365473 7.843769 6.208309 6.196799 36 H 8.049768 7.179632 7.629703 8.623235 7.106239 37 H 3.865576 3.766750 3.717265 4.652818 4.491752 38 H 10.571614 9.728178 10.576816 9.946514 8.260010 39 O 5.234057 4.576921 5.428978 4.404867 2.819702 40 H 5.235033 4.473291 5.338687 4.599221 2.834860 41 O 4.462570 5.164512 5.333732 2.677107 4.388090 42 H 5.341097 6.067949 6.250155 3.430658 5.156976 21 22 23 24 25 21 H 0.000000 22 H 4.281152 0.000000 23 H 2.472679 2.473327 0.000000 24 H 9.952843 8.036077 9.752210 0.000000 25 H 9.692851 7.599791 9.251631 1.750222 0.000000 26 C 9.865320 9.154786 10.274921 2.868358 3.414257 27 C 10.324523 9.046954 10.381671 2.166216 2.213031 28 H 6.598598 5.718187 5.881606 7.471178 6.137058 29 H 8.963946 7.304115 8.526052 3.764811 2.202750 30 H 4.984276 4.466200 5.177193 5.141332 4.811018 31 H 10.479207 10.064059 11.033060 3.875861 4.298947 32 H 10.148999 9.362087 10.593798 2.729495 3.803631 33 H 10.326809 9.150887 10.347895 3.049614 2.452988 34 H 8.256145 8.056021 8.778639 4.076222 3.886748 35 H 8.006933 8.001707 8.776394 4.019496 4.516961 36 H 8.613909 7.109012 7.903342 6.139022 4.529860 37 H 4.340770 4.179569 4.103134 7.074207 6.236444 38 H 11.374517 9.940381 11.382573 2.419877 2.697344 39 O 6.181232 5.169101 6.473583 5.877653 6.639362 40 H 6.179814 5.002221 6.335759 6.647601 7.368895 41 O 5.045563 6.122614 6.375912 7.513965 8.163830 42 H 5.867902 7.013588 7.293310 7.496556 8.289745 26 27 28 29 30 26 C 0.000000 27 C 1.527446 0.000000 28 H 7.490176 7.095787 0.000000 29 H 4.094923 3.136231 4.273750 0.000000 30 H 5.110945 5.365693 4.275934 4.291018 0.000000 31 H 1.091083 2.187372 7.987321 4.698641 5.858524 32 H 1.093826 2.154389 8.312450 4.910356 5.512211 33 H 2.148906 1.093581 6.495056 2.554726 5.405910 34 H 2.170181 2.818036 5.745112 3.419608 3.689398 35 H 2.198336 3.414689 6.923196 4.734977 3.733624 36 H 6.307285 5.517580 2.473337 2.451408 4.935927 37 H 7.003653 7.025213 2.480621 4.942332 2.454332 38 H 2.187367 1.091157 8.041279 3.909895 6.412391 39 O 6.706989 7.201214 8.310471 7.456876 4.297571 40 H 7.641060 8.075433 8.794277 8.185854 4.961484 41 O 7.307574 8.202598 8.612098 8.472424 4.564272 42 H 7.062959 8.091050 9.149060 8.693766 5.018184 31 32 33 34 35 31 H 0.000000 32 H 1.761204 0.000000 33 H 2.477062 3.050119 0.000000 34 H 2.453648 3.061235 2.658986 0.000000 35 H 2.652820 2.453291 3.784194 1.766026 0.000000 36 H 6.763583 7.202616 4.763721 5.022089 6.492507 37 H 7.604936 7.622385 6.730942 5.198810 5.796584 38 H 2.591795 2.484098 1.762818 3.835924 4.297880 39 O 7.617637 6.343021 7.845064 6.524899 5.380466 40 H 8.566004 7.267297 8.713966 7.438783 6.333456 41 O 7.951828 7.078232 8.690438 6.634480 5.363199 42 H 7.630839 6.754413 8.630083 6.550181 5.115525 36 37 38 39 40 36 H 0.000000 37 H 4.283127 0.000000 38 H 6.284951 8.079932 0.000000 39 O 8.756848 6.309106 7.919672 0.000000 40 H 9.366163 6.756403 8.775468 0.959849 0.000000 41 O 9.493498 6.270321 9.054815 2.749527 3.099538 42 H 9.877474 6.875194 8.894300 3.173283 3.632202 41 42 41 O 0.000000 42 H 0.959813 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3428160 0.1739879 0.1286001 Leave Link 202 at Thu Mar 1 07:26:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1935.4594711102 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0029006593 Hartrees. Nuclear repulsion after empirical dispersion term = 1935.4565704509 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3734 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 238 GePol: Fraction of low-weight points (<1% of avg) = 6.37% GePol: Cavity surface area = 417.188 Ang**2 GePol: Cavity volume = 520.793 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158156440 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1935.4407548069 Hartrees. Leave Link 301 at Thu Mar 1 07:26:49 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43157 LenP2D= 92544. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.45D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 07:26:52 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 07:26:52 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000141 -0.000008 0.000119 Rot= 1.000000 0.000001 0.000006 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46402599738 Leave Link 401 at Thu Mar 1 07:27:00 2018, MaxMem= 3087007744 cpu: 93.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 6.43D-15 for 3705 3323. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 7.78D-15 for 2368 1665. E= -1479.02772089370 DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02772089370 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=9.20D-06 MaxDP=3.47D-04 OVMax= 7.71D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.20D-06 CP: 1.00D+00 E= -1479.02774325200 Delta-E= -0.000022358307 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02774325200 IErMin= 2 ErrMin= 2.95D-05 ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-01 0.109D+01 Coeff: -0.920D-01 0.109D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.21D-04 DE=-2.24D-05 OVMax= 2.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.09D+00 E= -1479.02774417401 Delta-E= -0.000000922005 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02774417401 IErMin= 3 ErrMin= 1.67D-05 ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 5.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-01 0.488D+00 0.572D+00 Coeff: -0.604D-01 0.488D+00 0.572D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=1.23D-04 DE=-9.22D-07 OVMax= 8.46D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.12D-07 CP: 1.00D+00 1.12D+00 6.69D-01 E= -1479.02774436935 Delta-E= -0.000000195339 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02774436935 IErMin= 4 ErrMin= 3.96D-06 ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02-0.541D-01 0.187D+00 0.869D+00 Coeff: -0.194D-02-0.541D-01 0.187D+00 0.869D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=2.36D-05 DE=-1.95D-07 OVMax= 3.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.12D+00 8.25D-01 9.94D-01 E= -1479.02774439121 Delta-E= -0.000000021867 Rises=F Damp=F DIIS: error= 8.60D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02774439121 IErMin= 5 ErrMin= 8.60D-07 ErrMax= 8.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-10 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-02-0.390D-01 0.313D-01 0.261D+00 0.745D+00 Coeff: 0.209D-02-0.390D-01 0.313D-01 0.261D+00 0.745D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=3.20D-06 DE=-2.19D-08 OVMax= 8.72D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.12D+00 8.34D-01 1.04D+00 9.85D-01 E= -1479.02774439230 Delta-E= -0.000000001090 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02774439230 IErMin= 6 ErrMin= 3.82D-07 ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 9.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.118D-01-0.502D-02 0.261D-01 0.336D+00 0.654D+00 Coeff: 0.112D-02-0.118D-01-0.502D-02 0.261D-01 0.336D+00 0.654D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=1.59D-06 DE=-1.09D-09 OVMax= 4.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.12D+00 8.37D-01 1.05D+00 1.06D+00 CP: 9.14D-01 E= -1479.02774439256 Delta-E= -0.000000000252 Rises=F Damp=F DIIS: error= 9.53D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02774439256 IErMin= 7 ErrMin= 9.53D-08 ErrMax= 9.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-04 0.168D-02-0.585D-02-0.280D-01 0.345D-02 0.205D+00 Coeff-Com: 0.824D+00 Coeff: 0.680D-04 0.168D-02-0.585D-02-0.280D-01 0.345D-02 0.205D+00 Coeff: 0.824D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=8.53D-07 DE=-2.52D-10 OVMax= 2.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.36D-09 CP: 1.00D+00 1.12D+00 8.39D-01 1.06D+00 1.09D+00 CP: 1.02D+00 1.03D+00 E= -1479.02774439249 Delta-E= 0.000000000064 Rises=F Damp=F DIIS: error= 6.24D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.02774439256 IErMin= 8 ErrMin= 6.24D-08 ErrMax= 6.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.893D-04 0.217D-02-0.244D-02-0.171D-01-0.352D-01 0.315D-01 Coeff-Com: 0.402D+00 0.619D+00 Coeff: -0.893D-04 0.217D-02-0.244D-02-0.171D-01-0.352D-01 0.315D-01 Coeff: 0.402D+00 0.619D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=1.56D-07 DE= 6.37D-11 OVMax= 5.79D-07 Error on total polarization charges = 0.00903 SCF Done: E(RM062X) = -1479.02774439 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0035 KE= 1.473806854103D+03 PE=-7.350612349254D+03 EE= 2.462336995951D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 07:41:09 2018, MaxMem= 3087007744 cpu: 10116.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 07:41:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61444737D+02 Leave Link 801 at Thu Mar 1 07:41:09 2018, MaxMem= 3087007744 cpu: 0.9 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 07:41:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 07:41:10 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 07:41:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 07:41:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43157 LenP2D= 92544. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 07:41:32 2018, MaxMem= 3087007744 cpu: 265.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 07:41:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 07:45:36 2018, MaxMem= 3087007744 cpu: 2926.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.96373091D-01-3.85004580D-02 2.88272731D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000223963 -0.000199570 -0.000132149 2 6 0.000011297 -0.000016676 -0.000043412 3 6 0.000076072 -0.000063736 -0.000130819 4 6 0.000064679 0.000008990 0.000052988 5 6 0.000178885 -0.000108934 -0.000127767 6 6 0.000169753 -0.000029726 0.000061263 7 6 0.000226175 -0.000098733 -0.000034025 8 8 -0.000391790 0.000084884 -0.000260836 9 14 -0.000631791 0.000221029 -0.000262846 10 1 -0.000050701 -0.000013236 -0.000007426 11 6 0.000209135 -0.000113640 0.000083350 12 6 -0.000111416 0.000122793 0.000020250 13 6 -0.000107883 0.000042917 -0.000070586 14 6 -0.000113318 0.000083373 -0.000034691 15 6 0.000059515 -0.000071910 -0.000041996 16 6 0.000043871 0.000012124 0.000010031 17 6 0.000216869 -0.000150938 0.000002557 18 6 0.000207618 -0.000111554 0.000027034 19 1 -0.000017549 0.000011213 -0.000003474 20 1 0.000004965 -0.000007395 -0.000003731 21 1 0.000002927 0.000003032 0.000003621 22 1 0.000027887 -0.000011157 0.000005646 23 1 0.000022668 -0.000010059 0.000013538 24 1 -0.000009590 -0.000007517 -0.000013007 25 1 -0.000020734 0.000038054 -0.000002148 26 6 0.000474867 -0.000131159 0.000437102 27 6 0.000173021 0.000163695 0.000500807 28 1 0.000022872 -0.000009708 0.000001716 29 1 0.000002840 -0.000003664 -0.000013503 30 1 0.000002561 0.000003387 0.000009997 31 1 0.000055331 -0.000035424 0.000048569 32 1 0.000040487 -0.000019104 0.000001116 33 1 0.000007419 0.000022760 0.000059896 34 1 -0.000001798 0.000002835 0.000008506 35 1 0.000029829 -0.000015690 -0.000006646 36 1 0.000018541 -0.000010585 -0.000012781 37 1 0.000015589 -0.000001203 0.000010740 38 1 0.000036482 0.000011780 0.000037431 39 8 -0.000366840 0.000167613 -0.000126578 40 1 -0.000000644 -0.000011867 -0.000004088 41 8 -0.000341068 0.000542188 0.000351788 42 1 -0.000013071 -0.000289479 -0.000415437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631791 RMS 0.000155635 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 07:45:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 300 Point Number: 90 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.065371 -0.375757 -1.074424 2 6 2.050826 -0.505207 0.753178 3 6 3.182987 -0.608931 1.559621 4 6 0.794402 -0.497226 1.362245 5 6 3.060661 -0.696085 2.939988 6 6 0.670371 -0.597895 2.740488 7 6 1.805242 -0.691577 3.533518 8 8 -1.072466 -0.468111 -1.758478 9 14 -2.312213 0.562649 -1.546102 10 1 -0.167578 -0.114021 -1.758949 11 6 2.137579 -2.167035 -1.606077 12 6 3.835673 -0.067834 -1.552747 13 6 -2.687938 1.004052 0.218781 14 6 -3.604588 0.261644 0.968865 15 6 -2.053300 2.085902 0.836671 16 6 -3.882284 0.591619 2.288136 17 6 -2.327960 2.420596 2.155821 18 6 -3.246300 1.674198 2.881676 19 1 -4.115460 -0.575599 0.508298 20 1 -1.332756 2.676242 0.280349 21 1 -4.599981 0.009170 2.852234 22 1 -1.828324 3.263485 2.616410 23 1 -3.466996 1.936298 3.908957 24 1 3.813394 0.574131 -2.435018 25 1 4.374329 0.479675 -0.779812 26 6 3.340884 -2.252828 -2.546892 27 6 4.451672 -1.426130 -1.902057 28 1 1.713653 -0.758623 4.610077 29 1 4.171594 -0.622568 1.116517 30 1 -0.098639 -0.408443 0.753060 31 1 3.642040 -3.287677 -2.716757 32 1 3.084535 -1.822399 -3.519246 33 1 4.787098 -1.929113 -0.990784 34 1 2.288184 -2.799392 -0.729539 35 1 1.202653 -2.461493 -2.080944 36 1 3.949873 -0.770441 3.553395 37 1 -0.314075 -0.589495 3.191205 38 1 5.318026 -1.317204 -2.556418 39 8 -1.908052 1.918804 -2.374089 40 1 -2.491095 2.678328 -2.307059 41 8 -3.654398 -0.187157 -2.100042 42 1 -3.552526 -0.749174 -2.871404 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11050 NET REACTION COORDINATE UP TO THIS POINT = 10.01191 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. Point Number 91 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 07:45:37 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.064340 -0.376618 -1.075013 2 6 0 2.050929 -0.505430 0.752675 3 6 0 3.183798 -0.609673 1.558117 4 6 0 0.795078 -0.497171 1.362834 5 6 0 3.062686 -0.697333 2.938530 6 6 0 0.672250 -0.598264 2.741180 7 6 0 1.807775 -0.692713 3.533155 8 8 0 -1.075797 -0.467413 -1.760705 9 14 0 -2.314982 0.563803 -1.547365 10 1 0 -0.170601 -0.114416 -1.760135 11 6 0 2.139935 -2.168318 -1.605186 12 6 0 3.834404 -0.066314 -1.552491 13 6 0 -2.689179 1.004582 0.217984 14 6 0 -3.605920 0.262597 0.968376 15 6 0 -2.052629 2.085136 0.836166 16 6 0 -3.881840 0.591734 2.288227 17 6 0 -2.325478 2.418964 2.155910 18 6 0 -3.243934 1.673004 2.882072 19 1 0 -4.118195 -0.573693 0.507618 20 1 0 -1.331956 2.675125 0.279634 21 1 0 -4.599603 0.009614 2.852583 22 1 0 -1.824335 3.260854 2.616758 23 1 0 -3.463197 1.934436 3.909863 24 1 0 3.811769 0.572553 -2.437027 25 1 0 4.370692 0.485138 -0.780630 26 6 0 3.346196 -2.254481 -2.542247 27 6 0 4.453838 -1.424340 -1.896470 28 1 0 1.717118 -0.760200 4.609776 29 1 0 4.172054 -0.623283 1.114223 30 1 0 -0.098477 -0.407884 0.754451 31 1 0 3.649546 -3.289382 -2.708522 32 1 0 3.091991 -1.826982 -3.516524 33 1 0 4.787607 -1.924458 -0.982957 34 1 0 2.288224 -2.799595 -0.727505 35 1 0 1.206737 -2.464082 -2.082641 36 1 0 3.952427 -0.772158 3.551131 37 1 0 -0.311778 -0.589705 3.192801 38 1 0 5.321841 -1.315672 -2.548792 39 8 0 -1.911057 1.920115 -2.375220 40 1 0 -2.493772 2.679784 -2.307403 41 8 0 -3.657602 -0.185407 -2.100231 42 1 0 -3.558118 -0.746663 -2.873388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832271 0.000000 3 C 2.870693 1.393914 0.000000 4 C 2.751120 1.396253 2.399328 0.000000 5 C 4.148263 2.416287 1.388486 2.768561 0.000000 6 C 4.068215 2.421472 2.776264 1.387495 2.400614 7 C 4.626117 2.797368 2.408549 2.402932 1.388669 8 O 3.215413 4.011850 5.401756 3.641093 6.265997 9 Si 4.503995 5.049219 6.423211 4.389465 7.115689 10 H 2.352255 3.376729 4.744267 3.291197 5.733358 11 C 1.870023 2.886629 3.677704 3.662037 4.864219 12 C 1.859408 2.947439 3.224036 4.233469 4.600327 13 C 5.116200 5.003464 6.236476 3.963079 6.586490 14 C 6.061014 5.712821 6.870875 4.483484 7.019493 15 C 5.163552 4.853574 5.933243 3.880093 6.191003 16 C 6.899721 6.225707 7.204143 4.890361 7.093027 17 C 6.125736 5.447392 6.315229 4.344040 6.273445 18 C 6.930891 6.108639 6.948324 4.830255 6.737592 19 H 6.384928 6.174366 7.377258 4.987735 7.582195 20 H 4.762670 4.667290 5.728564 3.970020 6.144598 21 H 7.744891 6.993172 7.914575 5.619499 7.695313 22 H 6.479365 5.716411 6.417405 4.749358 6.297123 23 H 7.793820 6.806347 7.495715 5.525665 7.103298 24 H 2.410293 3.799579 4.213452 4.968267 5.574078 25 H 2.479625 2.951872 2.842018 4.283034 4.115977 26 C 2.705975 3.948849 4.420945 4.984576 5.704736 27 C 2.735363 3.692741 3.769729 4.986906 5.083411 28 H 5.708286 3.879892 3.389164 3.385553 2.146525 29 H 3.048944 2.154943 1.083456 3.388463 2.136417 30 H 2.832966 2.151619 3.385252 1.084686 3.853173 31 H 3.696678 4.720790 5.059839 5.702664 6.241180 32 H 3.020033 4.588722 5.219411 5.554489 6.553220 33 H 3.133762 3.537721 3.279927 4.845634 4.456372 34 H 2.457988 2.740518 3.289662 3.449661 4.296407 35 H 2.471499 3.547957 4.539022 3.988672 5.637208 36 H 5.012238 3.393847 2.142264 3.851378 1.082828 37 H 4.889334 3.397602 3.858969 2.140671 3.385742 38 H 3.696641 4.717525 4.683627 6.038406 5.966307 39 O 4.771719 5.600386 6.915817 5.209558 7.734669 40 H 5.624657 6.337505 7.615614 5.863465 8.354577 41 O 5.816207 6.389743 7.769702 5.649459 8.415074 42 H 5.914653 6.683407 8.069103 6.079321 8.809987 6 7 8 9 10 6 C 0.000000 7 C 1.387646 0.000000 8 O 4.831124 6.032470 0.000000 9 Si 5.354024 6.662405 1.626192 0.000000 10 H 4.605035 5.680433 0.971590 2.259120 0.000000 11 C 4.848718 5.356331 3.641181 5.226291 3.095335 12 C 5.358899 5.510299 4.930954 6.181587 4.010673 13 C 4.498316 5.838987 2.947029 1.857623 3.392395 14 C 4.710271 6.066202 3.792402 2.843624 4.403218 15 C 4.272549 5.467441 3.770072 2.839807 3.888553 16 C 4.728742 5.964174 5.038801 4.143379 5.537254 17 C 4.293318 5.353795 5.023221 4.141977 5.137793 18 C 4.529349 5.616074 5.553159 4.659741 5.847251 19 H 5.285619 6.654710 3.796415 2.961153 4.575712 20 H 4.559729 5.637876 3.755548 2.960057 3.645674 21 H 5.307953 6.481585 5.824705 4.988603 6.395984 22 H 4.597957 5.446347 5.798487 4.985452 5.769270 23 H 4.988217 5.901438 6.604839 5.742679 6.869342 24 H 6.167756 6.423391 5.042543 6.191014 4.097485 25 H 5.220668 5.154087 5.615349 6.729956 4.684254 26 C 6.148792 6.458820 4.833057 6.401676 4.190398 27 C 6.040746 6.084221 5.613467 7.063393 4.808319 28 H 2.147003 1.082537 6.961977 7.478048 6.675050 29 H 3.859565 3.383174 5.985770 7.111601 5.232546 30 H 2.139476 3.381733 2.699020 3.339974 2.532680 31 H 6.767988 7.006664 5.584867 7.195201 5.057012 32 H 6.820833 7.254912 4.722477 6.231276 4.081947 33 H 5.706501 5.549041 6.091583 7.546971 5.335175 34 H 4.414636 4.777343 4.221755 5.759698 3.784486 35 H 5.199635 5.919135 3.049638 4.675160 2.742627 36 H 3.383167 2.146198 7.320622 8.189009 6.755852 37 H 1.082750 2.149176 5.013572 5.273763 4.977692 38 H 7.079348 7.051724 6.501569 7.928200 5.677316 39 O 6.260452 7.454226 2.602994 1.639537 2.747150 40 H 6.801286 7.999323 3.494908 2.255437 3.674804 41 O 6.508251 7.865287 2.619260 1.633893 3.504266 42 H 7.031458 8.357003 2.734586 2.240769 3.621372 11 12 13 14 15 11 C 0.000000 12 C 2.700449 0.000000 13 C 6.059008 6.843868 0.000000 14 C 6.748882 7.862657 1.397871 0.000000 15 C 6.452105 6.707576 1.398193 2.398300 0.000000 16 C 7.683640 8.644337 2.424622 1.387973 2.772137 17 C 7.424884 7.607430 2.426585 2.774832 1.388384 18 C 7.992326 8.531907 2.802126 2.404686 2.403080 19 H 6.794921 8.230754 2.148703 1.083561 3.382880 20 H 6.250240 6.128902 2.153270 3.386085 1.084982 21 H 8.368779 9.515404 3.403057 2.145144 3.854972 22 H 7.938271 7.776503 3.404826 3.857558 2.145912 23 H 8.868113 9.332486 3.885062 3.386409 3.385266 24 H 3.316529 1.091360 7.035486 8.167922 6.884247 25 H 3.563285 1.089713 7.149044 8.169142 6.814181 26 C 1.529893 2.450722 7.393654 8.184868 7.706702 27 C 2.447958 1.531750 7.835386 8.718532 7.881487 28 H 6.386495 6.552703 6.466665 6.529980 6.045416 29 H 3.729856 2.745103 7.108425 7.829619 6.794080 30 H 3.698311 4.572331 2.999098 3.577354 3.168680 31 H 2.180152 3.429104 8.196463 8.875693 8.600294 32 H 2.162438 2.740174 7.442193 8.327225 7.792156 33 H 2.730715 2.164640 8.119351 8.890568 8.134794 34 H 1.091248 3.246860 6.335633 6.855214 6.719276 35 H 1.089173 3.596524 5.701111 6.317052 6.311758 36 H 5.641098 5.153553 7.640524 8.054188 7.183025 37 H 5.614588 6.323177 4.128356 4.065201 3.967249 38 H 3.426649 2.183113 8.787210 9.724521 8.798082 39 O 5.806787 6.134583 2.858038 4.098726 3.218738 40 H 6.743030 6.939507 3.036785 4.220236 3.229588 41 O 6.147231 7.512946 2.779934 3.101568 4.043975 42 H 6.008098 7.540359 3.657661 3.972409 4.903710 16 17 18 19 20 16 C 0.000000 17 C 2.403860 0.000000 18 C 1.388784 1.388283 0.000000 19 H 2.141180 3.858328 3.383787 0.000000 20 H 3.857055 2.138485 3.381212 4.286015 0.000000 21 H 1.082841 3.385553 2.146060 2.463912 4.939892 22 H 3.386069 1.082729 2.146374 4.941054 2.459200 23 H 2.146582 2.146049 1.082948 4.277266 4.274269 24 H 9.028843 7.884802 8.904311 8.536342 6.185383 25 H 8.805312 7.563176 8.532815 8.651121 6.200031 26 C 9.147618 8.722480 9.395647 8.236738 7.358609 27 C 9.542524 8.783615 9.575161 8.943321 7.417308 28 H 6.210125 5.698344 5.789428 7.135360 6.312562 29 H 8.229202 7.249710 7.962104 8.312560 6.470716 30 H 4.203039 3.861954 4.330215 4.030701 3.354379 31 H 9.836277 9.588995 10.168584 8.834949 8.325850 32 H 9.390402 8.919279 9.661050 8.351720 7.365533 33 H 9.601624 8.905828 9.611755 9.130153 7.758824 34 H 7.659337 7.538812 7.977340 6.893647 6.640225 35 H 7.371303 7.367903 7.846804 6.215940 6.199738 36 H 8.051762 7.179275 7.629814 8.627705 7.107120 37 H 3.867738 3.765929 3.716711 4.658248 4.492930 38 H 10.570841 9.724362 10.573503 9.950198 8.258296 39 O 5.234149 4.577306 5.429249 4.404690 2.820221 40 H 5.235121 4.474093 5.339195 4.598718 2.835947 41 O 4.462375 5.164498 5.333682 2.676525 4.388055 42 H 5.342131 6.069137 6.251305 3.431444 5.158097 21 22 23 24 25 21 H 0.000000 22 H 4.281155 0.000000 23 H 2.472691 2.473333 0.000000 24 H 9.952289 8.033266 9.750019 0.000000 25 H 9.689817 7.591126 9.245052 1.750339 0.000000 26 C 9.867423 9.152521 10.273489 2.867045 3.414440 27 C 10.323494 9.040781 10.376624 2.166111 2.213170 28 H 6.601614 5.716895 5.881038 7.471360 6.135861 29 H 8.964621 7.300740 8.523766 3.764466 2.204206 30 H 4.983633 4.461659 5.173434 5.141674 4.809099 31 H 10.481304 10.061191 11.030975 3.874863 4.299282 32 H 10.153779 9.363412 10.595753 2.727849 3.803432 33 H 10.323358 9.141290 10.339561 3.049859 2.453754 34 H 8.255353 8.051476 8.774684 4.076154 3.889597 35 H 8.011816 8.002914 8.778687 4.016582 4.517051 36 H 8.616052 7.106983 7.902266 6.138898 4.529888 37 H 4.342853 4.176895 4.100842 7.074564 6.234498 38 H 11.373930 9.934552 11.377799 2.420372 2.697035 39 O 6.181280 5.169617 6.473918 5.879667 6.637940 40 H 6.179789 5.003313 6.336381 6.649592 7.366707 41 O 5.045371 6.122709 6.375951 7.515281 8.163607 42 H 5.868849 7.014833 7.294504 7.499731 8.292345 26 27 28 29 30 26 C 0.000000 27 C 1.527427 0.000000 28 H 7.485867 7.089566 0.000000 29 H 4.088107 3.128157 4.273680 0.000000 30 H 5.113112 5.365086 4.275984 4.291069 0.000000 31 H 1.091187 2.187395 7.980509 4.689827 5.860282 32 H 1.093889 2.154373 8.310539 4.905023 5.516716 33 H 2.148946 1.093629 6.485527 2.543644 5.403000 34 H 2.170194 2.819164 5.742113 3.417179 3.689556 35 H 2.198285 3.414585 6.924749 4.733032 3.739068 36 H 6.300321 5.509365 2.473353 2.451310 4.935984 37 H 7.003073 7.021994 2.480586 4.942304 2.454406 38 H 2.187368 1.091220 8.034156 3.901165 6.412125 39 O 6.715197 7.206003 8.314921 7.459848 4.301147 40 H 7.649010 8.079727 8.798435 8.188469 4.964482 41 O 7.316395 8.208041 8.616391 8.475138 4.567940 42 H 7.074794 8.099694 9.155656 8.698955 5.024450 31 32 33 34 35 31 H 0.000000 32 H 1.761349 0.000000 33 H 2.477050 3.050177 0.000000 34 H 2.453063 3.061151 2.660458 0.000000 35 H 2.653331 2.452774 3.784592 1.765949 0.000000 36 H 6.753622 7.197552 4.752186 5.018645 6.491595 37 H 7.603024 7.624405 6.724749 5.197348 5.800817 38 H 2.591836 2.483984 1.762914 3.836919 4.297700 39 O 7.626943 6.354038 7.848009 6.528751 5.387711 40 H 8.575092 7.278301 8.716174 7.442255 6.340635 41 O 7.962355 7.089264 8.694491 6.638615 5.371635 42 H 7.644803 6.767914 8.637827 6.557366 5.126270 36 37 38 39 40 36 H 0.000000 37 H 4.283122 0.000000 38 H 6.275329 8.076545 0.000000 39 O 8.760732 6.313458 7.925608 0.000000 40 H 9.369728 6.760392 8.780988 0.959819 0.000000 41 O 9.497090 6.274885 9.061408 2.749411 3.099474 42 H 9.883490 6.882006 8.904089 3.173749 3.632314 41 42 41 O 0.000000 42 H 0.960561 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3428179 0.1738933 0.1285473 Leave Link 202 at Thu Mar 1 07:45:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1935.2700065862 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028999684 Hartrees. Nuclear repulsion after empirical dispersion term = 1935.2671066178 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3735 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 242 GePol: Fraction of low-weight points (<1% of avg) = 6.48% GePol: Cavity surface area = 417.260 Ang**2 GePol: Cavity volume = 520.874 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158161702 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1935.2512904476 Hartrees. Leave Link 301 at Thu Mar 1 07:45:38 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43154 LenP2D= 92536. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.46D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 07:45:41 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 07:45:41 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000126 -0.000010 0.000105 Rot= 1.000000 -0.000001 0.000006 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46406363081 Leave Link 401 at Thu Mar 1 07:45:49 2018, MaxMem= 3087007744 cpu: 93.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 6.45D-15 for 2329 94. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3093. Iteration 1 A^-1*A deviation from orthogonality is 6.84D-15 for 1832 1820. E= -1479.02776493062 DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02776493062 IErMin= 1 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.91D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.99D-06 MaxDP=3.54D-04 OVMax= 8.28D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.99D-06 CP: 1.00D+00 E= -1479.02778989455 Delta-E= -0.000024963924 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02778989455 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=1.38D-04 DE=-2.50D-05 OVMax= 2.43D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.10D+00 E= -1479.02779100110 Delta-E= -0.000001106554 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02779100110 IErMin= 3 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 5.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.389D+00 0.664D+00 Coeff: -0.524D-01 0.389D+00 0.664D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.69D-07 MaxDP=7.75D-05 DE=-1.11D-06 OVMax= 6.78D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.48D-07 CP: 1.00D+00 1.13D+00 7.85D-01 E= -1479.02779109937 Delta-E= -0.000000098270 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02779109937 IErMin= 4 ErrMin= 6.27D-06 ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-03-0.694D-01 0.295D+00 0.774D+00 Coeff: 0.669D-03-0.694D-01 0.295D+00 0.774D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=3.44D-05 DE=-9.83D-08 OVMax= 2.72D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.13D+00 9.49D-01 8.85D-01 E= -1479.02779112473 Delta-E= -0.000000025364 Rises=F Damp=F DIIS: error= 8.92D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02779112473 IErMin= 5 ErrMin= 8.92D-07 ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-10 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.398D-01 0.616D-01 0.237D+00 0.738D+00 Coeff: 0.252D-02-0.398D-01 0.616D-01 0.237D+00 0.738D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=2.50D-06 DE=-2.54D-08 OVMax= 8.63D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.58D-08 CP: 1.00D+00 1.13D+00 9.63D-01 9.27D-01 1.00D+00 E= -1479.02779112555 Delta-E= -0.000000000817 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02779112555 IErMin= 6 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 8.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.965D-03-0.923D-02-0.525D-02 0.161D-01 0.307D+00 0.691D+00 Coeff: 0.965D-03-0.923D-02-0.525D-02 0.161D-01 0.307D+00 0.691D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=1.26D-06 DE=-8.17D-10 OVMax= 3.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.13D+00 9.67D-01 9.39D-01 1.07D+00 CP: 9.66D-01 E= -1479.02779112576 Delta-E= -0.000000000212 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02779112576 IErMin= 7 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-04 0.287D-02-0.108D-01-0.300D-01-0.533D-02 0.233D+00 Coeff-Com: 0.811D+00 Coeff: -0.471D-04 0.287D-02-0.108D-01-0.300D-01-0.533D-02 0.233D+00 Coeff: 0.811D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.47D-09 MaxDP=7.60D-07 DE=-2.12D-10 OVMax= 1.91D-06 Error on total polarization charges = 0.00903 SCF Done: E(RM062X) = -1479.02779113 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0035 KE= 1.473805271051D+03 PE=-7.350234058434D+03 EE= 2.462149705810D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.92 (included in total energy above) Leave Link 502 at Thu Mar 1 07:58:24 2018, MaxMem= 3087007744 cpu: 8978.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 07:58:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61343211D+02 Leave Link 801 at Thu Mar 1 07:58:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 07:58:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 07:58:24 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 07:58:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 07:58:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43154 LenP2D= 92536. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 07:58:47 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 07:58:47 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 08:02:52 2018, MaxMem= 3087007744 cpu: 2933.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.96633125D-01-3.87151649D-02 2.88188131D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000224913 -0.000194582 -0.000124055 2 6 0.000011012 -0.000018524 -0.000039254 3 6 0.000072611 -0.000059393 -0.000127543 4 6 0.000059807 0.000003682 0.000052586 5 6 0.000178898 -0.000101312 -0.000121012 6 6 0.000163673 -0.000030959 0.000064835 7 6 0.000222221 -0.000093202 -0.000025892 8 8 -0.000391363 0.000066774 -0.000255220 9 14 -0.000514220 0.000222329 -0.000239018 10 1 0.000009025 0.000004967 -0.000006687 11 6 0.000204920 -0.000116401 0.000072215 12 6 -0.000096612 0.000146580 0.000026215 13 6 -0.000096582 0.000047095 -0.000056356 14 6 -0.000114403 0.000078077 -0.000039887 15 6 0.000058743 -0.000066440 -0.000039834 16 6 0.000040208 0.000009422 0.000011286 17 6 0.000219906 -0.000132323 0.000014312 18 6 0.000205626 -0.000102163 0.000046339 19 1 -0.000014474 0.000016802 -0.000001627 20 1 0.000004966 -0.000007877 -0.000005148 21 1 0.000002596 0.000003121 0.000001116 22 1 0.000019891 -0.000026823 -0.000004031 23 1 0.000025537 -0.000015542 -0.000006394 24 1 -0.000008514 -0.000014870 -0.000005247 25 1 -0.000032975 0.000017497 -0.000022922 26 6 0.000471332 -0.000168756 0.000386351 27 6 0.000202553 0.000153032 0.000486935 28 1 0.000021272 -0.000009834 -0.000004529 29 1 0.000001164 -0.000004038 -0.000013668 30 1 0.000001491 0.000003067 0.000009843 31 1 0.000032361 0.000028120 0.000054172 32 1 0.000054851 -0.000037747 0.000043067 33 1 -0.000004945 0.000036025 0.000025342 34 1 0.000000303 -0.000002217 0.000013325 35 1 0.000028705 -0.000012959 -0.000007056 36 1 0.000013360 -0.000010710 -0.000015348 37 1 0.000014840 -0.000001418 0.000009466 38 1 0.000008123 0.000010627 0.000059525 39 8 -0.000341513 0.000138193 -0.000129473 40 1 -0.000019168 0.000011707 -0.000000117 41 8 -0.000454441 0.000035125 -0.000327151 42 1 -0.000035874 0.000195848 0.000240538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514220 RMS 0.000138876 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 08:02:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 300 Point Number: 91 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.064340 -0.376618 -1.075013 2 6 2.050929 -0.505430 0.752675 3 6 3.183798 -0.609673 1.558117 4 6 0.795078 -0.497171 1.362834 5 6 3.062686 -0.697333 2.938530 6 6 0.672250 -0.598264 2.741180 7 6 1.807775 -0.692713 3.533155 8 8 -1.075797 -0.467413 -1.760705 9 14 -2.314982 0.563803 -1.547365 10 1 -0.170601 -0.114416 -1.760135 11 6 2.139935 -2.168318 -1.605186 12 6 3.834404 -0.066314 -1.552491 13 6 -2.689179 1.004582 0.217984 14 6 -3.605920 0.262597 0.968376 15 6 -2.052629 2.085136 0.836166 16 6 -3.881840 0.591734 2.288227 17 6 -2.325478 2.418964 2.155910 18 6 -3.243934 1.673004 2.882072 19 1 -4.118195 -0.573693 0.507618 20 1 -1.331956 2.675125 0.279634 21 1 -4.599603 0.009614 2.852583 22 1 -1.824335 3.260854 2.616758 23 1 -3.463197 1.934436 3.909863 24 1 3.811769 0.572553 -2.437027 25 1 4.370692 0.485138 -0.780630 26 6 3.346196 -2.254481 -2.542247 27 6 4.453838 -1.424340 -1.896470 28 1 1.717118 -0.760200 4.609776 29 1 4.172054 -0.623283 1.114223 30 1 -0.098477 -0.407884 0.754451 31 1 3.649546 -3.289382 -2.708522 32 1 3.091991 -1.826982 -3.516524 33 1 4.787607 -1.924458 -0.982957 34 1 2.288224 -2.799595 -0.727505 35 1 1.206737 -2.464082 -2.082641 36 1 3.952427 -0.772158 3.551131 37 1 -0.311778 -0.589705 3.192801 38 1 5.321841 -1.315672 -2.548792 39 8 -1.911057 1.920115 -2.375220 40 1 -2.493772 2.679784 -2.307403 41 8 -3.657602 -0.185407 -2.100231 42 1 -3.558118 -0.746663 -2.873388 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11124 NET REACTION COORDINATE UP TO THIS POINT = 10.12314 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. Point Number 92 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 08:02:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.063333 -0.377541 -1.075547 2 6 0 2.051062 -0.505638 0.752227 3 6 0 3.184648 -0.610342 1.556657 4 6 0 0.795788 -0.497146 1.363480 5 6 0 3.064766 -0.698477 2.937119 6 6 0 0.674176 -0.598629 2.741931 7 6 0 1.810365 -0.693775 3.532842 8 8 0 -1.079176 -0.466812 -1.762993 9 14 0 -2.317794 0.564891 -1.548602 10 1 0 -0.173481 -0.115003 -1.761165 11 6 0 2.142361 -2.169686 -1.604197 12 6 0 3.833190 -0.064824 -1.552146 13 6 0 -2.690328 1.005068 0.217259 14 6 0 -3.607198 0.263528 0.967929 15 6 0 -2.051896 2.084358 0.835705 16 6 0 -3.881354 0.591828 2.288357 17 6 0 -2.322945 2.417322 2.156038 18 6 0 -3.241507 1.671786 2.882509 19 1 0 -4.120876 -0.571787 0.506974 20 1 0 -1.331129 2.674008 0.278927 21 1 0 -4.599238 0.010067 2.852926 22 1 0 -1.820381 3.258231 2.617087 23 1 0 -3.459427 1.932582 3.910727 24 1 0 3.810337 0.571136 -2.438749 25 1 0 4.367176 0.490141 -0.781261 26 6 0 3.351447 -2.256043 -2.537645 27 6 0 4.456023 -1.422537 -1.891030 28 1 0 1.720604 -0.761691 4.609509 29 1 0 4.172546 -0.623925 1.111973 30 1 0 -0.098295 -0.407407 0.755906 31 1 0 3.656744 -3.290762 -2.700850 32 1 0 3.099204 -1.831125 -3.513487 33 1 0 4.788356 -1.919943 -0.975593 34 1 0 2.288437 -2.799917 -0.725404 35 1 0 1.210835 -2.466706 -2.084152 36 1 0 3.955014 -0.773749 3.548922 37 1 0 -0.309445 -0.589946 3.194435 38 1 0 5.325397 -1.313940 -2.541481 39 8 0 -1.914091 1.921345 -2.376330 40 1 0 -2.496459 2.681210 -2.307579 41 8 0 -3.661352 -0.183316 -2.101084 42 1 0 -3.561996 -0.744508 -2.873752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832299 0.000000 3 C 2.870548 1.393947 0.000000 4 C 2.751332 1.396215 2.399330 0.000000 5 C 4.148175 2.416306 1.388457 2.768598 0.000000 6 C 4.068387 2.421443 2.776235 1.387521 2.400623 7 C 4.626148 2.797347 2.408510 2.402949 1.388679 8 O 3.218060 4.015748 5.405634 3.645716 6.270325 9 Si 4.506244 5.052401 6.426560 4.393465 7.119673 10 H 2.354216 3.379102 4.746613 3.293770 5.735901 11 C 1.870161 2.886196 3.675448 3.663026 4.861979 12 C 1.859391 2.946257 3.222244 4.232445 4.598422 13 C 5.116664 5.004918 6.238500 3.965284 6.589447 14 C 6.061492 5.714372 6.873094 4.485685 7.022696 15 C 5.162261 4.852764 5.933176 3.879692 6.191958 16 C 6.898901 6.225568 7.204789 4.890493 7.094672 17 C 6.123221 5.444843 6.313445 4.341516 6.272617 18 C 6.928728 6.106600 6.947047 4.828195 6.737226 19 H 6.386434 6.177164 7.380651 4.991268 7.586509 20 H 4.761190 4.666196 5.728158 3.969414 6.145204 21 H 7.744224 6.993239 7.915435 5.619789 7.697148 22 H 6.475926 5.712485 6.414101 4.745390 6.294650 23 H 7.791051 6.803420 7.493453 5.522581 7.101794 24 H 2.410463 3.799581 4.213151 4.968468 5.573845 25 H 2.479349 2.950854 2.841706 4.281292 4.115268 26 C 2.706610 3.946920 4.415820 4.984365 5.699231 27 C 2.735323 3.689355 3.763323 4.984526 5.076502 28 H 5.708318 3.879870 3.389135 3.385554 2.146545 29 H 3.048726 2.155017 1.083453 3.388484 2.136326 30 H 2.833328 2.151604 3.385277 1.084704 3.853228 31 H 3.696949 4.717931 5.053108 5.701591 6.233544 32 H 3.021504 4.588228 5.215743 5.556081 6.549381 33 H 3.132850 3.532478 3.270967 4.841096 4.446578 34 H 2.457881 2.739244 3.287132 3.448796 4.293345 35 H 2.471568 3.549199 4.538449 3.992191 5.637096 36 H 5.012101 3.393879 2.142261 3.851412 1.082825 37 H 4.889574 3.397570 3.858940 2.140689 3.385748 38 H 3.696873 4.714141 4.676814 6.035994 5.958548 39 O 4.774601 5.603620 6.919174 5.213321 7.738554 40 H 5.627216 6.340218 7.618505 5.866644 8.358012 41 O 5.819061 6.393509 7.773619 5.654007 8.419593 42 H 5.917138 6.686643 8.072405 6.083223 8.813757 6 7 8 9 10 6 C 0.000000 7 C 1.387631 0.000000 8 O 4.835903 6.037121 0.000000 9 Si 5.358576 6.666859 1.626208 0.000000 10 H 4.607634 5.683056 0.971626 2.259539 0.000000 11 C 4.848981 5.355157 3.647368 5.232016 3.099917 12 C 5.357557 5.508584 4.933294 6.183135 4.012433 13 C 4.501744 5.842551 2.946802 1.857633 3.391643 14 C 4.713869 6.070024 3.792391 2.843644 4.402460 15 C 4.273592 5.468970 3.769335 2.839788 3.887076 16 C 4.730304 5.966338 5.038488 4.143392 5.535934 17 C 4.292081 5.353388 5.022350 4.141966 5.135888 18 C 4.528479 5.616068 5.552474 4.659743 5.845434 19 H 5.290395 6.659608 3.796803 2.961171 4.575482 20 H 4.560459 5.639052 3.754687 2.960025 3.644271 21 H 5.309589 6.483880 5.824514 4.988614 6.394748 22 H 4.594972 5.444197 5.797451 4.985426 5.767155 23 H 4.985959 5.900106 6.604074 5.742663 6.867343 24 H 6.167925 6.423378 5.043939 6.192447 4.098867 25 H 5.218864 5.152710 5.616254 6.729281 4.684440 26 C 6.147254 6.454954 4.840646 6.409070 4.196676 27 C 6.037012 6.078567 5.618560 7.067653 4.812360 28 H 2.146963 1.082535 6.966671 7.482701 6.677668 29 H 3.859533 3.383102 5.989215 7.114524 5.234679 30 H 2.139526 3.381769 2.703795 3.343994 2.535113 31 H 6.765143 7.000884 5.593139 7.203391 5.063505 32 H 6.821295 7.252960 4.731219 6.240636 4.089765 33 H 5.700205 5.540569 6.095861 7.549842 5.338048 34 H 4.412926 4.774625 4.226202 5.763415 3.787163 35 H 5.202767 5.920586 3.057264 4.682800 2.747937 36 H 3.383164 2.146199 7.324870 8.192974 6.758361 37 H 1.082749 2.149162 5.018341 5.278590 4.980163 38 H 7.075306 7.045385 6.507090 7.933107 5.681901 39 O 6.264662 7.458468 2.603183 1.639535 2.748611 40 H 6.804985 8.003110 3.495041 2.255387 3.676085 41 O 6.513377 7.870285 2.619601 1.634075 3.505062 42 H 7.035789 8.361177 2.734098 2.240220 3.621624 11 12 13 14 15 11 C 0.000000 12 C 2.700381 0.000000 13 C 6.062314 6.843373 0.000000 14 C 6.752318 7.862440 1.397869 0.000000 15 C 6.453046 6.704853 1.398191 2.398306 0.000000 16 C 7.685251 8.642618 2.424615 1.387974 2.772140 17 C 7.424215 7.603268 2.426581 2.774840 1.388385 18 C 7.992088 8.528383 2.802118 2.404690 2.403081 19 H 6.799887 8.231899 2.148691 1.083557 3.382876 20 H 6.250814 6.125702 2.153273 3.386093 1.084985 21 H 8.370570 9.513996 3.403044 2.145134 3.854974 22 H 7.936300 7.770976 3.404810 3.857549 2.145904 23 H 8.866962 9.328176 3.885036 3.386390 3.385254 24 H 3.315226 1.091344 7.035718 8.168225 6.883144 25 H 3.563945 1.089674 7.146367 8.167108 6.808861 26 C 1.529926 2.450454 7.397796 8.189019 7.708092 27 C 2.448169 1.531714 7.836356 8.719632 7.879492 28 H 6.385176 6.550926 6.470674 6.534344 6.047591 29 H 3.726742 2.743225 7.110075 7.831522 6.793732 30 H 3.700845 4.571766 3.000644 3.578758 3.167305 31 H 2.180095 3.428897 8.200905 8.880190 8.601611 32 H 2.162304 2.739601 7.448566 8.333456 7.796173 33 H 2.731081 2.164768 8.118454 8.889890 8.130453 34 H 1.091241 3.248153 6.336768 6.856426 6.718012 35 H 1.089183 3.595666 5.706906 6.323196 6.315311 36 H 5.638172 5.151535 7.643608 8.057575 7.184239 37 H 5.615497 6.321963 4.132343 4.069511 3.968835 38 H 3.426735 2.183061 8.788645 9.726027 8.796491 39 O 5.812704 6.136399 2.858113 4.098663 3.219120 40 H 6.748674 6.940882 3.036748 4.219938 3.230186 41 O 6.154320 7.515553 2.780262 3.101845 4.044431 42 H 6.015196 7.543036 3.657208 3.971989 4.903361 16 17 18 19 20 16 C 0.000000 17 C 2.403867 0.000000 18 C 1.388787 1.388287 0.000000 19 H 2.141190 3.858334 3.383796 0.000000 20 H 3.857062 2.138488 3.381217 4.286010 0.000000 21 H 1.082840 3.385564 2.146071 2.463915 4.939898 22 H 3.386057 1.082712 2.146359 4.941042 2.459202 23 H 2.146562 2.146042 1.082930 4.277255 4.274264 24 H 9.028182 7.882742 8.902568 8.537429 6.184053 25 H 8.801769 7.556419 8.527107 8.650680 6.193865 26 C 9.149540 8.721796 9.395369 8.242696 7.359688 27 C 9.541320 8.779389 9.571492 8.946362 7.414953 28 H 6.213027 5.698766 5.790241 7.140711 6.314352 29 H 8.229656 7.247803 7.960732 8.315623 6.469990 30 H 4.202192 3.858566 4.327270 4.033627 3.352985 31 H 9.838172 9.587923 10.167923 8.841625 8.326851 32 H 9.394695 8.921464 9.663528 8.359402 7.369294 33 H 9.598242 8.898853 9.605424 9.131810 7.754116 34 H 7.658526 7.535724 7.974549 6.896565 6.638810 35 H 7.375897 7.370247 7.849724 6.223487 6.202634 36 H 8.053726 7.178846 7.629853 8.632163 7.107968 37 H 3.869897 3.765118 3.716143 4.663667 4.494154 38 H 10.569936 9.720398 10.570055 9.953690 8.256378 39 O 5.234219 4.577720 5.429521 4.404435 2.820769 40 H 5.235081 4.474776 5.339573 4.598089 2.836910 41 O 4.462784 5.165050 5.334217 2.676572 4.388473 42 H 5.341830 6.068872 6.251058 3.430960 5.157752 21 22 23 24 25 21 H 0.000000 22 H 4.281150 0.000000 23 H 2.472686 2.473322 0.000000 24 H 9.951763 8.030377 9.747761 0.000000 25 H 9.686814 7.582675 9.238566 1.750399 0.000000 26 C 9.869494 9.150207 10.272005 2.865885 3.414398 27 C 10.322559 9.034708 10.371670 2.166018 2.213101 28 H 6.604665 5.715601 5.880486 7.471368 6.134478 29 H 8.965325 7.297375 8.521488 3.763906 2.205302 30 H 4.982998 4.457183 5.169686 5.142059 4.807172 31 H 10.483375 10.058264 11.028879 3.873828 4.299391 32 H 10.158111 9.364177 10.597173 2.726101 3.802774 33 H 10.320341 9.132155 10.331698 3.050052 2.454314 34 H 8.254728 8.047098 8.770872 4.076239 3.892140 35 H 8.016613 8.004050 8.780868 4.013930 4.516963 36 H 8.618237 7.104954 7.901206 6.138554 4.529655 37 H 4.344994 4.174294 4.098610 7.074848 6.232458 38 H 11.373258 9.928631 11.372951 2.420634 2.696529 39 O 6.181272 5.170132 6.474201 5.881840 6.636784 40 H 6.179604 5.004235 6.336804 6.651714 7.364776 41 O 5.045716 6.123281 6.376494 7.517271 8.164113 42 H 5.868569 7.014589 7.294278 7.501429 8.293048 26 27 28 29 30 26 C 0.000000 27 C 1.527393 0.000000 28 H 7.481614 7.083519 0.000000 29 H 4.081387 3.120283 4.273611 0.000000 30 H 5.115238 5.364565 4.275999 4.291123 0.000000 31 H 1.091094 2.187447 7.974095 4.681420 5.862015 32 H 1.093823 2.154128 8.308267 4.899415 5.520751 33 H 2.148878 1.093564 6.476574 2.533144 5.400482 34 H 2.170255 2.820334 5.739172 3.414785 3.689833 35 H 2.198240 3.414503 6.926185 4.731045 3.744390 36 H 6.293472 5.501364 2.473374 2.451222 4.936036 37 H 7.002482 7.018892 2.480530 4.942271 2.454451 38 H 2.187246 1.091188 8.027214 3.892674 6.411785 39 O 6.723279 7.210784 8.319353 7.462828 4.304777 40 H 7.656854 8.084012 8.802460 8.191024 4.967463 41 O 7.325718 8.214108 8.621603 8.478669 4.572525 42 H 7.084730 8.106422 9.159986 8.701935 5.028447 31 32 33 34 35 31 H 0.000000 32 H 1.761184 0.000000 33 H 2.477136 3.049922 0.000000 34 H 2.452668 3.060932 2.662056 0.000000 35 H 2.653650 2.452122 3.785038 1.765914 0.000000 36 H 6.744181 7.192223 4.741251 5.015246 6.490619 37 H 7.601280 7.625984 6.719048 5.195970 5.804908 38 H 2.591838 2.483588 1.762854 3.837888 4.297399 39 O 7.635809 6.364533 7.851137 6.532772 5.394953 40 H 8.583765 7.288816 8.718562 7.445889 6.347833 41 O 7.973110 7.100372 8.699435 6.643725 5.380740 42 H 7.656599 6.779497 8.643670 6.562596 5.135109 36 37 38 39 40 36 H 0.000000 37 H 4.283113 0.000000 38 H 6.266000 8.073186 0.000000 39 O 8.764619 6.317824 7.931237 0.000000 40 H 9.373199 6.764292 8.786203 0.959831 0.000000 41 O 9.501590 6.280378 9.068292 2.749233 3.099214 42 H 9.887215 6.886644 8.911812 3.173293 3.632006 41 42 41 O 0.000000 42 H 0.960116 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3428049 0.1737973 0.1284908 Leave Link 202 at Thu Mar 1 08:02:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1935.0649524129 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028992587 Hartrees. Nuclear repulsion after empirical dispersion term = 1935.0620531542 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3733 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 241 GePol: Fraction of low-weight points (<1% of avg) = 6.46% GePol: Cavity surface area = 417.344 Ang**2 GePol: Cavity volume = 520.970 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158168475 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1935.0462363068 Hartrees. Leave Link 301 at Thu Mar 1 08:02:53 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43152 LenP2D= 92529. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.46D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 08:02:56 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 08:02:56 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000136 -0.000010 0.000116 Rot= 1.000000 -0.000001 0.000005 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46413581872 Leave Link 401 at Thu Mar 1 08:03:04 2018, MaxMem= 3087007744 cpu: 95.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 5.47D-15 for 2277 74. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 8.44D-15 for 1970 1919. E= -1479.02781323744 DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02781323744 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.59D-06 MaxDP=3.28D-04 OVMax= 7.76D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.59D-06 CP: 1.00D+00 E= -1479.02783550876 Delta-E= -0.000022271312 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02783550876 IErMin= 2 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=5.13D-05 DE=-2.23D-05 OVMax= 2.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.11D+00 E= -1479.02783651158 Delta-E= -0.000001002826 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02783651158 IErMin= 3 ErrMin= 7.21D-06 ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 4.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.337D+00 0.709D+00 Coeff: -0.464D-01 0.337D+00 0.709D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=4.27D-05 DE=-1.00D-06 OVMax= 6.33D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.65D-07 CP: 1.00D+00 1.13D+00 9.12D-01 E= -1479.02783657772 Delta-E= -0.000000066137 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02783657772 IErMin= 4 ErrMin= 4.41D-06 ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 9.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-02-0.837D-01 0.357D+00 0.725D+00 Coeff: 0.215D-02-0.837D-01 0.357D+00 0.725D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=1.67D-05 DE=-6.61D-08 OVMax= 2.78D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.13D+00 1.08D+00 8.36D-01 E= -1479.02783660308 Delta-E= -0.000000025362 Rises=F Damp=F DIIS: error= 8.19D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02783660308 IErMin= 5 ErrMin= 8.19D-07 ErrMax= 8.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-10 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.381D-01 0.729D-01 0.201D+00 0.761D+00 Coeff: 0.246D-02-0.381D-01 0.729D-01 0.201D+00 0.761D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=2.90D-06 DE=-2.54D-08 OVMax= 7.68D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.88D-08 CP: 1.00D+00 1.13D+00 1.09D+00 8.83D-01 1.02D+00 E= -1479.02783660367 Delta-E= -0.000000000593 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02783660367 IErMin= 6 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 5.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-03-0.512D-02-0.121D-01-0.602D-02 0.294D+00 0.728D+00 Coeff: 0.697D-03-0.512D-02-0.121D-01-0.602D-02 0.294D+00 0.728D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=1.49D-06 DE=-5.93D-10 OVMax= 4.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.13D+00 1.10D+00 8.94D-01 1.10D+00 CP: 9.69D-01 E= -1479.02783660388 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02783660388 IErMin= 7 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-04 0.320D-02-0.143D-01-0.293D-01 0.978D-02 0.270D+00 Coeff-Com: 0.760D+00 Coeff: -0.609D-04 0.320D-02-0.143D-01-0.293D-01 0.978D-02 0.270D+00 Coeff: 0.760D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.28D-09 MaxDP=6.34D-07 DE=-2.06D-10 OVMax= 1.62D-06 Error on total polarization charges = 0.00903 SCF Done: E(RM062X) = -1479.02783660 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0035 KE= 1.473805730058D+03 PE=-7.349821836631D+03 EE= 2.461942033663D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 08:15:40 2018, MaxMem= 3087007744 cpu: 8998.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 08:15:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61231716D+02 Leave Link 801 at Thu Mar 1 08:15:40 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 08:15:40 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 08:15:41 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 08:15:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 08:15:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43152 LenP2D= 92529. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 08:16:03 2018, MaxMem= 3087007744 cpu: 265.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 08:16:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 08:20:07 2018, MaxMem= 3087007744 cpu: 2922.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.99938186D-01-3.91610403D-02 2.91138892D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000212158 -0.000201918 -0.000112721 2 6 0.000007013 -0.000020163 -0.000036696 3 6 0.000067381 -0.000055809 -0.000119659 4 6 0.000055797 0.000000077 0.000053572 5 6 0.000167840 -0.000094589 -0.000115430 6 6 0.000156462 -0.000031896 0.000062658 7 6 0.000211007 -0.000088241 -0.000025712 8 8 -0.000347042 0.000076742 -0.000251430 9 14 -0.000558711 0.000211410 -0.000245549 10 1 -0.000051029 -0.000011886 -0.000009244 11 6 0.000196705 -0.000111193 0.000078825 12 6 -0.000101188 0.000109546 0.000025549 13 6 -0.000096522 0.000042802 -0.000063699 14 6 -0.000107088 0.000077772 -0.000036571 15 6 0.000059486 -0.000065898 -0.000038124 16 6 0.000041758 0.000012169 0.000008662 17 6 0.000208134 -0.000136922 0.000007200 18 6 0.000196178 -0.000104951 0.000029980 19 1 -0.000017042 0.000016300 -0.000002449 20 1 0.000005394 -0.000008260 -0.000004285 21 1 0.000002814 0.000003431 0.000002819 22 1 0.000027530 -0.000019896 0.000001522 23 1 0.000026690 -0.000013531 0.000006841 24 1 -0.000009752 -0.000010906 -0.000014468 25 1 -0.000024970 0.000042372 -0.000002398 26 6 0.000423768 -0.000107719 0.000384885 27 6 0.000164260 0.000153643 0.000439228 28 1 0.000023944 -0.000009989 -0.000001549 29 1 0.000001759 -0.000003972 -0.000015078 30 1 0.000002265 0.000002508 0.000011128 31 1 0.000057408 -0.000026174 0.000059246 32 1 0.000048315 -0.000027728 0.000003019 33 1 0.000002768 0.000032001 0.000057843 34 1 0.000000576 -0.000000358 0.000010435 35 1 0.000032301 -0.000016637 -0.000006480 36 1 0.000017013 -0.000010404 -0.000015275 37 1 0.000016521 -0.000001687 0.000011175 38 1 0.000031350 0.000011635 0.000046242 39 8 -0.000333222 0.000146756 -0.000117932 40 1 -0.000013630 0.000003084 -0.000003097 41 8 -0.000359265 0.000326808 0.000082420 42 1 -0.000020819 -0.000088331 -0.000145402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558711 RMS 0.000130252 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 08:20:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 300 Point Number: 92 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.063333 -0.377541 -1.075547 2 6 2.051062 -0.505638 0.752227 3 6 3.184648 -0.610342 1.556657 4 6 0.795788 -0.497146 1.363480 5 6 3.064766 -0.698477 2.937119 6 6 0.674176 -0.598629 2.741931 7 6 1.810365 -0.693775 3.532842 8 8 -1.079176 -0.466812 -1.762993 9 14 -2.317794 0.564891 -1.548602 10 1 -0.173481 -0.115003 -1.761165 11 6 2.142361 -2.169686 -1.604197 12 6 3.833190 -0.064824 -1.552146 13 6 -2.690328 1.005068 0.217259 14 6 -3.607198 0.263528 0.967929 15 6 -2.051896 2.084358 0.835705 16 6 -3.881354 0.591828 2.288357 17 6 -2.322945 2.417322 2.156038 18 6 -3.241507 1.671786 2.882509 19 1 -4.120876 -0.571787 0.506974 20 1 -1.331129 2.674008 0.278927 21 1 -4.599238 0.010067 2.852926 22 1 -1.820381 3.258231 2.617087 23 1 -3.459427 1.932582 3.910727 24 1 3.810337 0.571136 -2.438749 25 1 4.367176 0.490141 -0.781261 26 6 3.351447 -2.256043 -2.537645 27 6 4.456023 -1.422537 -1.891030 28 1 1.720604 -0.761691 4.609509 29 1 4.172546 -0.623925 1.111973 30 1 -0.098295 -0.407407 0.755906 31 1 3.656744 -3.290762 -2.700850 32 1 3.099204 -1.831125 -3.513487 33 1 4.788356 -1.919943 -0.975593 34 1 2.288437 -2.799917 -0.725404 35 1 1.210835 -2.466706 -2.084152 36 1 3.955014 -0.773749 3.548922 37 1 -0.309445 -0.589946 3.194435 38 1 5.325397 -1.313940 -2.541481 39 8 -1.914091 1.921345 -2.376330 40 1 -2.496459 2.681210 -2.307579 41 8 -3.661352 -0.183316 -2.101084 42 1 -3.561996 -0.744508 -2.873752 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11138 NET REACTION COORDINATE UP TO THIS POINT = 10.23452 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. Point Number 93 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 08:20:08 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.062296 -0.378470 -1.076083 2 6 0 2.051139 -0.505905 0.751780 3 6 0 3.185445 -0.611022 1.555195 4 6 0 0.796447 -0.497186 1.364144 5 6 0 3.066809 -0.699617 2.935705 6 6 0 0.676069 -0.599037 2.742702 7 6 0 1.812928 -0.694851 3.532541 8 8 0 -1.082524 -0.466149 -1.765301 9 14 0 -2.320578 0.566037 -1.549858 10 1 0 -0.176538 -0.115405 -1.762508 11 6 0 2.144765 -2.171000 -1.603293 12 6 0 3.831886 -0.063293 -1.551900 13 6 0 -2.691514 1.005592 0.216482 14 6 0 -3.608516 0.264506 0.967438 15 6 0 -2.051154 2.083570 0.835218 16 6 0 -3.880885 0.591945 2.288447 17 6 0 -2.320381 2.415642 2.156146 18 6 0 -3.239066 1.670547 2.882917 19 1 0 -4.123639 -0.569800 0.506278 20 1 0 -1.330248 2.672850 0.278226 21 1 0 -4.598866 0.010532 2.853253 22 1 0 -1.816262 3.255487 2.617451 23 1 0 -3.455512 1.930629 3.911637 24 1 0 3.808619 0.569590 -2.440734 25 1 0 4.363505 0.495594 -0.782119 26 6 0 3.356724 -2.257651 -2.533072 27 6 0 4.458137 -1.420661 -1.885586 28 1 0 1.724111 -0.763185 4.609261 29 1 0 4.172975 -0.624541 1.109693 30 1 0 -0.098165 -0.407020 0.757391 31 1 0 3.664300 -3.292408 -2.692468 32 1 0 3.106638 -1.835862 -3.510914 33 1 0 4.788803 -1.915213 -0.967958 34 1 0 2.288651 -2.800191 -0.723417 35 1 0 1.214942 -2.469344 -2.085721 36 1 0 3.957591 -0.775302 3.546682 37 1 0 -0.307127 -0.590233 3.196120 38 1 0 5.329130 -1.312266 -2.533971 39 8 0 -1.917092 1.922652 -2.377430 40 1 0 -2.499196 2.682631 -2.307940 41 8 0 -3.664759 -0.181415 -2.101536 42 1 0 -3.566720 -0.742175 -2.875003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832334 0.000000 3 C 2.870395 1.393978 0.000000 4 C 2.751576 1.396180 2.399327 0.000000 5 C 4.148087 2.416327 1.388427 2.768633 0.000000 6 C 4.068586 2.421417 2.776200 1.387547 2.400626 7 C 4.626196 2.797333 2.408470 2.402967 1.388688 8 O 3.220653 4.019593 5.409459 3.650332 6.274626 9 Si 4.508452 5.055543 6.429861 4.397464 7.123629 10 H 2.356429 3.381817 4.749287 3.296727 5.738799 11 C 1.870272 2.885772 3.673227 3.664055 4.859798 12 C 1.859351 2.945150 3.220549 4.231485 4.596613 13 C 5.117134 5.006389 6.240533 3.967536 6.592435 14 C 6.061971 5.715920 6.875312 4.487900 7.025921 15 C 5.160928 4.851923 5.933057 3.879291 6.192877 16 C 6.898055 6.225394 7.205401 4.890601 7.096304 17 C 6.120638 5.442230 6.311573 4.338946 6.271712 18 C 6.926513 6.104503 6.945700 4.826086 6.736804 19 H 6.387977 6.179987 7.384080 4.994842 7.590883 20 H 4.759628 4.665031 5.727647 3.968775 6.145717 21 H 7.743519 6.993244 7.916235 5.620020 7.698940 22 H 6.472329 5.708380 6.410566 4.741264 6.291941 23 H 7.788163 6.800338 7.491002 5.519344 7.100092 24 H 2.410546 3.799681 4.213033 4.968731 5.573802 25 H 2.479105 2.950065 2.841736 4.279715 4.114871 26 C 2.707339 3.945050 4.410743 4.984230 5.693773 27 C 2.735235 3.685935 3.756892 4.982120 5.069570 28 H 5.708372 3.879858 3.389096 3.385573 2.146549 29 H 3.048464 2.155078 1.083453 3.388496 2.136249 30 H 2.833731 2.151585 3.385293 1.084717 3.853275 31 H 3.697317 4.714841 5.045966 5.700346 6.225423 32 H 3.023747 4.588401 5.212668 5.558348 6.546109 33 H 3.131631 3.526819 3.261590 4.836156 4.436386 34 H 2.457711 2.737950 3.284627 3.447959 4.290352 35 H 2.471666 3.550455 4.537897 3.995762 5.637026 36 H 5.011943 3.393907 2.142246 3.851448 1.082826 37 H 4.889860 3.397548 3.858903 2.140718 3.385739 38 H 3.697245 4.710797 4.669948 6.033645 5.950697 39 O 4.777467 5.606845 6.922495 5.217115 7.742414 40 H 5.629833 6.343043 7.621490 5.869982 8.361568 41 O 5.821473 6.396734 7.776988 5.658004 8.423559 42 H 5.920660 6.691019 8.076856 6.088318 8.818722 6 7 8 9 10 6 C 0.000000 7 C 1.387615 0.000000 8 O 4.840703 6.041778 0.000000 9 Si 5.363148 6.671318 1.626223 0.000000 10 H 4.610614 5.686060 0.971515 2.259755 0.000000 11 C 4.849311 5.354057 3.653513 5.237701 3.104717 12 C 5.356287 5.506959 4.935510 6.184567 4.014291 13 C 4.505246 5.846174 2.946581 1.857622 3.390892 14 C 4.717513 6.073892 3.792407 2.843675 4.401751 15 C 4.274648 5.470494 3.768556 2.839733 3.885597 16 C 4.731872 5.968511 5.038180 4.143406 5.534688 17 C 4.290810 5.352931 5.021430 4.141920 5.134015 18 C 4.527577 5.616027 5.551763 4.659727 5.843687 19 H 5.295247 6.664588 3.797261 2.961224 4.575311 20 H 4.561161 5.640171 3.753757 2.959950 3.642803 21 H 5.311189 6.486147 5.824339 4.988644 6.393599 22 H 4.591814 5.441836 5.796332 4.985373 5.765037 23 H 4.983531 5.898586 6.603275 5.742657 6.865410 24 H 6.168190 6.423520 5.045022 6.193603 4.100083 25 H 5.217256 5.151591 5.617013 6.728398 4.684706 26 C 6.145788 6.451148 4.848286 6.416517 4.203204 27 C 6.033254 6.072893 5.623565 7.071821 4.816539 28 H 2.146946 1.082536 6.971404 7.487395 6.680684 29 H 3.859497 3.383040 5.992575 7.117367 5.237081 30 H 2.139572 3.381802 2.708585 3.348037 2.537927 31 H 6.762015 6.994685 5.601760 7.211929 5.070523 32 H 6.822398 7.251610 4.740502 6.250562 4.098309 33 H 5.693496 5.531691 6.099839 7.552384 5.340902 34 H 4.411291 4.771996 4.230614 5.767104 3.790111 35 H 5.205968 5.922101 3.064932 4.690479 2.753491 36 H 3.383170 2.146218 7.329086 8.196909 6.761212 37 H 1.082747 2.149130 5.023180 5.283489 4.983023 38 H 7.071277 7.038995 6.512763 7.938169 5.686827 39 O 6.268904 7.462716 2.603378 1.639536 2.749788 40 H 6.808864 8.007060 3.495173 2.255341 3.677124 41 O 6.517963 7.874738 2.619554 1.633970 3.505280 42 H 7.041332 8.366569 2.734750 2.240602 3.622682 11 12 13 14 15 11 C 0.000000 12 C 2.700268 0.000000 13 C 6.065634 6.842839 0.000000 14 C 6.755782 7.862194 1.397868 0.000000 15 C 6.453948 6.702053 1.398188 2.398301 0.000000 16 C 7.686870 8.640859 2.424612 1.387972 2.772135 17 C 7.423489 7.599020 2.426577 2.774834 1.388382 18 C 7.991821 8.524797 2.802116 2.404684 2.403080 19 H 6.804926 8.233044 2.148679 1.083553 3.382863 20 H 6.251297 6.122374 2.153278 3.386095 1.084988 21 H 8.372362 9.512539 3.403042 2.145133 3.854969 22 H 7.934178 7.765267 3.404812 3.857549 2.145907 23 H 8.865716 9.323740 3.885042 3.386396 3.385257 24 H 3.313691 1.091379 7.035810 8.168390 6.881929 25 H 3.564808 1.089741 7.143571 8.165014 6.803330 26 C 1.529981 2.450242 7.402027 8.193254 7.709522 27 C 2.448344 1.531661 7.837277 8.720689 7.877391 28 H 6.383943 6.549235 6.474784 6.538801 6.049796 29 H 3.723636 2.741426 7.111707 7.833405 6.793305 30 H 3.703402 4.571244 3.002252 3.580171 3.165953 31 H 2.180102 3.428726 8.205558 8.884841 8.603030 32 H 2.162530 2.739658 7.455596 8.340292 7.800874 33 H 2.731303 2.164783 8.117213 8.888864 8.125683 34 H 1.091223 3.249395 6.337937 6.857692 6.716724 35 H 1.089181 3.594780 5.712769 6.329412 6.318884 36 H 5.635296 5.149592 7.646726 8.060997 7.185416 37 H 5.616491 6.320822 4.136448 4.073913 3.970480 38 H 3.426918 2.183149 8.790233 9.727671 8.794984 39 O 5.818587 6.138096 2.858165 4.098598 3.219469 40 H 6.754305 6.942211 3.036799 4.219718 3.230953 41 O 6.160947 7.517695 2.780180 3.101712 4.044553 42 H 6.023276 7.546579 3.657589 3.972343 4.903827 16 17 18 19 20 16 C 0.000000 17 C 2.403861 0.000000 18 C 1.388779 1.388289 0.000000 19 H 2.141194 3.858325 3.383791 0.000000 20 H 3.857059 2.138481 3.381215 4.286003 0.000000 21 H 1.082841 3.385559 2.146063 2.463924 4.939896 22 H 3.386055 1.082718 2.146364 4.941039 2.459197 23 H 2.146570 2.146046 1.082939 4.277267 4.274262 24 H 9.027410 7.880599 8.900743 8.538372 6.182588 25 H 8.798160 7.549458 8.521273 8.650239 6.187374 26 C 9.151515 8.721121 9.395112 8.248777 7.360771 27 C 9.540043 8.775028 9.567712 8.949405 7.412443 28 H 6.215990 5.699178 5.791065 7.146191 6.316115 29 H 8.230064 7.245788 7.959278 8.318708 6.469126 30 H 4.201313 3.855150 4.324281 4.036582 3.351600 31 H 9.840098 9.586829 10.167217 8.848534 8.327955 32 H 9.399591 8.924314 9.666640 8.367654 7.373739 33 H 9.594452 8.891390 9.598625 9.133188 7.748940 34 H 7.657747 7.532594 7.971750 6.899584 6.637311 35 H 7.380535 7.372586 7.852659 6.231145 6.205513 36 H 8.055695 7.178345 7.629851 8.636698 7.108712 37 H 3.872100 3.764309 3.715573 4.669200 4.495397 38 H 10.569111 9.716456 10.566638 9.957369 8.254509 39 O 5.234279 4.578099 5.429772 4.404195 2.821293 40 H 5.235151 4.475636 5.340105 4.597493 2.838096 41 O 4.462819 5.165261 5.334394 2.676211 4.388627 42 H 5.342265 6.069401 6.251578 3.431170 5.158203 21 22 23 24 25 21 H 0.000000 22 H 4.281147 0.000000 23 H 2.472692 2.473319 0.000000 24 H 9.951113 8.027364 9.745391 0.000000 25 H 9.683765 7.573877 9.231885 1.750536 0.000000 26 C 9.871604 9.147807 10.270469 2.864616 3.414645 27 C 10.321541 9.028388 10.366522 2.165909 2.213284 28 H 6.607740 5.714129 5.879779 7.471539 6.133344 29 H 8.965964 7.293759 8.519014 3.763541 2.206798 30 H 4.982298 4.452599 5.165816 5.142444 4.805341 31 H 10.485435 10.055184 11.026606 3.872883 4.299683 32 H 10.163001 9.365556 10.599176 2.724750 3.802857 33 H 10.316903 9.122400 10.323259 3.050258 2.455077 34 H 8.254128 8.042572 8.766972 4.076138 3.894953 35 H 8.021447 8.005106 8.783006 4.011023 4.517043 36 H 8.620402 7.102683 7.899959 6.138411 4.529731 37 H 4.347125 4.171560 4.096222 7.075216 6.230587 38 H 11.372646 9.922608 11.368033 2.421163 2.696252 39 O 6.181275 5.170634 6.474501 5.883753 6.635315 40 H 6.179534 5.005401 6.337443 6.653653 7.362603 41 O 5.045725 6.123568 6.376737 7.518673 8.164081 42 H 5.868970 7.015159 7.294842 7.503662 8.294619 26 27 28 29 30 26 C 0.000000 27 C 1.527383 0.000000 28 H 7.477418 7.077444 0.000000 29 H 4.074684 3.112366 4.273539 0.000000 30 H 5.117445 5.364017 4.276032 4.291162 0.000000 31 H 1.091207 2.187389 7.967217 4.672546 5.863713 32 H 1.093903 2.154213 8.306580 4.894322 5.525466 33 H 2.148883 1.093601 6.467216 2.522243 5.397586 34 H 2.170249 2.821419 5.736337 3.412392 3.690116 35 H 2.198219 3.414396 6.927699 4.729051 3.749762 36 H 6.286638 5.493321 2.473389 2.451129 4.936085 37 H 7.001981 7.015775 2.480485 4.942234 2.454513 38 H 2.187267 1.091230 8.020189 3.884064 6.411557 39 O 6.731441 7.215483 8.323817 7.465731 4.308476 40 H 7.664781 8.088255 8.806681 8.193623 4.970628 41 O 7.334726 8.219720 8.626307 8.481653 4.576566 42 H 7.095609 8.114039 9.165563 8.706005 5.033636 31 32 33 34 35 31 H 0.000000 32 H 1.761354 0.000000 33 H 2.476915 3.050017 0.000000 34 H 2.451907 3.060910 2.663409 0.000000 35 H 2.654229 2.451731 3.785358 1.765837 0.000000 36 H 6.734154 7.187390 4.729935 5.011914 6.489673 37 H 7.599306 7.628217 6.712945 5.194685 5.809096 38 H 2.591860 2.483554 1.762923 3.838820 4.297243 39 O 7.645132 6.375663 7.853970 6.536764 5.402255 40 H 8.592883 7.299952 8.720702 7.449532 6.355080 41 O 7.983895 7.111635 8.703664 6.648330 5.389467 42 H 7.669724 6.792219 8.650296 6.568876 5.144937 36 37 38 39 40 36 H 0.000000 37 H 4.283102 0.000000 38 H 6.256501 8.069862 0.000000 39 O 8.768464 6.322266 7.937061 0.000000 40 H 9.376779 6.768418 8.791642 0.959813 0.000000 41 O 9.505540 6.285379 9.075013 2.749101 3.099016 42 H 9.892138 6.892501 8.920620 3.173350 3.631868 41 42 41 O 0.000000 42 H 0.960371 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3427965 0.1737039 0.1284368 Leave Link 202 at Thu Mar 1 08:20:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1934.8680540504 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028985690 Hartrees. Nuclear repulsion after empirical dispersion term = 1934.8651554814 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3734 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 243 GePol: Fraction of low-weight points (<1% of avg) = 6.51% GePol: Cavity surface area = 417.428 Ang**2 GePol: Cavity volume = 521.062 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158173884 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1934.8493380930 Hartrees. Leave Link 301 at Thu Mar 1 08:20:09 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43149 LenP2D= 92530. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.46D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 08:20:11 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 08:20:12 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000131 -0.000011 0.000109 Rot= 1.000000 -0.000001 0.000005 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46416951903 Leave Link 401 at Thu Mar 1 08:20:20 2018, MaxMem= 3087007744 cpu: 92.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 6.10D-15 for 2115 348. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-14 for 2368 1664. E= -1479.02785538140 DIIS: error= 1.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02785538140 IErMin= 1 ErrMin= 1.47D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.62D-06 MaxDP=3.26D-04 OVMax= 8.27D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.62D-06 CP: 1.00D+00 E= -1479.02787954518 Delta-E= -0.000024163781 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02787954518 IErMin= 2 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.112D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=7.73D-05 DE=-2.42D-05 OVMax= 2.44D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.11D+00 E= -1479.02788064401 Delta-E= -0.000001098832 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02788064401 IErMin= 3 ErrMin= 7.45D-06 ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-08 BMatP= 4.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-01 0.271D+00 0.769D+00 Coeff: -0.400D-01 0.271D+00 0.769D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=3.54D-05 DE=-1.10D-06 OVMax= 6.13D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.42D-07 CP: 1.00D+00 1.13D+00 9.30D-01 E= -1479.02788069892 Delta-E= -0.000000054914 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02788069892 IErMin= 4 ErrMin= 4.91D-06 ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 6.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.790D-01 0.392D+00 0.685D+00 Coeff: 0.200D-02-0.790D-01 0.392D+00 0.685D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=2.10D-05 DE=-5.49D-08 OVMax= 2.37D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.13D+00 1.08D+00 8.11D-01 E= -1479.02788072368 Delta-E= -0.000000024762 Rises=F Damp=F DIIS: error= 8.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02788072368 IErMin= 5 ErrMin= 8.58D-07 ErrMax= 8.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-10 BMatP= 2.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.398D-01 0.908D-01 0.220D+00 0.727D+00 Coeff: 0.257D-02-0.398D-01 0.908D-01 0.220D+00 0.727D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=2.32D-06 DE=-2.48D-08 OVMax= 8.20D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.09D-08 CP: 1.00D+00 1.13D+00 1.10D+00 8.58D-01 1.01D+00 E= -1479.02788072442 Delta-E= -0.000000000734 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02788072442 IErMin= 6 ErrMin= 3.11D-07 ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 7.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-03-0.616D-02-0.107D-01 0.329D-02 0.284D+00 0.728D+00 Coeff: 0.759D-03-0.616D-02-0.107D-01 0.329D-02 0.284D+00 0.728D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=1.39D-06 DE=-7.34D-10 OVMax= 4.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.13D+00 1.10D+00 8.70D-01 1.08D+00 CP: 9.77D-01 E= -1479.02788072460 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02788072460 IErMin= 7 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-04 0.324D-02-0.157D-01-0.283D-01 0.205D-02 0.248D+00 Coeff-Com: 0.791D+00 Coeff: -0.768D-04 0.324D-02-0.157D-01-0.283D-01 0.205D-02 0.248D+00 Coeff: 0.791D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.51D-09 MaxDP=6.51D-07 DE=-1.81D-10 OVMax= 1.62D-06 Error on total polarization charges = 0.00903 SCF Done: E(RM062X) = -1479.02788072 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0035 KE= 1.473804806229D+03 PE=-7.349427384399D+03 EE= 2.461745359352D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 08:32:51 2018, MaxMem= 3087007744 cpu: 8945.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 08:32:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61100643D+02 Leave Link 801 at Thu Mar 1 08:32:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 08:32:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 08:32:51 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 08:32:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 08:32:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43149 LenP2D= 92530. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 08:33:14 2018, MaxMem= 3087007744 cpu: 264.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 08:33:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 08:37:18 2018, MaxMem= 3087007744 cpu: 2929.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.01271849D-01-3.94661254D-02 2.92235978D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000214562 -0.000193774 -0.000108185 2 6 0.000006429 -0.000021672 -0.000034359 3 6 0.000064682 -0.000051667 -0.000115745 4 6 0.000053347 -0.000004807 0.000052608 5 6 0.000163322 -0.000087648 -0.000110952 6 6 0.000150980 -0.000033180 0.000063587 7 6 0.000205958 -0.000083656 -0.000022789 8 8 -0.000383077 0.000061669 -0.000248136 9 14 -0.000497324 0.000209316 -0.000228628 10 1 0.000012549 0.000005927 -0.000006700 11 6 0.000195728 -0.000112602 0.000064651 12 6 -0.000091119 0.000140116 0.000019749 13 6 -0.000090132 0.000043665 -0.000056340 14 6 -0.000104881 0.000077851 -0.000038639 15 6 0.000059561 -0.000064496 -0.000037962 16 6 0.000038695 0.000010604 0.000008754 17 6 0.000208249 -0.000131499 0.000011185 18 6 0.000195889 -0.000099910 0.000036976 19 1 -0.000017226 0.000014978 -0.000003531 20 1 0.000005691 -0.000008064 -0.000004884 21 1 0.000002601 0.000003460 0.000001829 22 1 0.000024604 -0.000022268 -0.000000204 23 1 0.000025856 -0.000014266 0.000000993 24 1 -0.000008708 -0.000019984 0.000001156 25 1 -0.000036181 0.000014902 -0.000026855 26 6 0.000430760 -0.000158757 0.000338499 27 6 0.000178479 0.000149647 0.000438381 28 1 0.000022879 -0.000009745 -0.000001178 29 1 0.000000852 -0.000003145 -0.000014656 30 1 0.000000839 0.000002083 0.000010325 31 1 0.000028691 0.000041665 0.000056643 32 1 0.000060094 -0.000044431 0.000063347 33 1 -0.000003539 0.000038509 0.000025818 34 1 0.000000480 -0.000001602 0.000012927 35 1 0.000028293 -0.000015909 -0.000008558 36 1 0.000016731 -0.000010004 -0.000014288 37 1 0.000015584 -0.000002042 0.000010872 38 1 0.000011183 0.000013186 0.000058093 39 8 -0.000312612 0.000127755 -0.000117784 40 1 -0.000024310 0.000017934 -0.000001011 41 8 -0.000393482 0.000146777 -0.000152076 42 1 -0.000031855 0.000075083 0.000077070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497324 RMS 0.000125428 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 08:37:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 300 Point Number: 93 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.062296 -0.378470 -1.076083 2 6 2.051139 -0.505905 0.751780 3 6 3.185445 -0.611022 1.555195 4 6 0.796447 -0.497186 1.364144 5 6 3.066809 -0.699617 2.935705 6 6 0.676069 -0.599037 2.742702 7 6 1.812928 -0.694851 3.532541 8 8 -1.082524 -0.466149 -1.765301 9 14 -2.320578 0.566037 -1.549858 10 1 -0.176538 -0.115405 -1.762508 11 6 2.144765 -2.171000 -1.603293 12 6 3.831886 -0.063293 -1.551900 13 6 -2.691514 1.005592 0.216482 14 6 -3.608516 0.264506 0.967438 15 6 -2.051154 2.083570 0.835218 16 6 -3.880885 0.591945 2.288447 17 6 -2.320381 2.415642 2.156146 18 6 -3.239066 1.670547 2.882917 19 1 -4.123639 -0.569800 0.506278 20 1 -1.330248 2.672850 0.278226 21 1 -4.598866 0.010532 2.853253 22 1 -1.816262 3.255487 2.617451 23 1 -3.455512 1.930629 3.911637 24 1 3.808619 0.569590 -2.440734 25 1 4.363505 0.495594 -0.782119 26 6 3.356724 -2.257651 -2.533072 27 6 4.458137 -1.420661 -1.885586 28 1 1.724111 -0.763185 4.609261 29 1 4.172975 -0.624541 1.109693 30 1 -0.098165 -0.407020 0.757391 31 1 3.664300 -3.292408 -2.692468 32 1 3.106638 -1.835862 -3.510914 33 1 4.788803 -1.915213 -0.967958 34 1 2.288651 -2.800191 -0.723417 35 1 1.214942 -2.469344 -2.085721 36 1 3.957591 -0.775302 3.546682 37 1 -0.307127 -0.590233 3.196120 38 1 5.329130 -1.312266 -2.533971 39 8 -1.917092 1.922652 -2.377430 40 1 -2.499196 2.682631 -2.307940 41 8 -3.664759 -0.181415 -2.101536 42 1 -3.566720 -0.742175 -2.875003 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11147 NET REACTION COORDINATE UP TO THIS POINT = 10.34599 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. Point Number 94 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 08:37:19 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.061245 -0.379458 -1.076591 2 6 0 2.051215 -0.506167 0.751361 3 6 0 3.186249 -0.611640 1.553752 4 6 0 0.797109 -0.497264 1.364841 5 6 0 3.068878 -0.700683 2.934311 6 6 0 0.677981 -0.599461 2.743510 7 6 0 1.815521 -0.695888 3.532269 8 8 0 -1.085909 -0.465525 -1.767675 9 14 0 -2.323356 0.567158 -1.551120 10 1 0 -0.179392 -0.116022 -1.763543 11 6 0 2.147219 -2.172416 -1.602309 12 6 0 3.830584 -0.061787 -1.551603 13 6 0 -2.692660 1.006099 0.215724 14 6 0 -3.609829 0.265494 0.966948 15 6 0 -2.050364 2.082761 0.834744 16 6 0 -3.880401 0.592068 2.288545 17 6 0 -2.317754 2.413939 2.156272 18 6 0 -3.236569 1.669291 2.883346 19 1 0 -4.126435 -0.567776 0.505564 20 1 0 -1.329321 2.671665 0.277523 21 1 0 -4.598512 0.011029 2.853570 22 1 0 -1.812094 3.252718 2.617822 23 1 0 -3.451567 1.928670 3.912542 24 1 0 3.807033 0.568179 -2.442467 25 1 0 4.359884 0.500612 -0.782850 26 6 0 3.361961 -2.259169 -2.528489 27 6 0 4.460265 -1.418760 -1.880240 28 1 0 1.727651 -0.764644 4.609043 29 1 0 4.173402 -0.625068 1.107422 30 1 0 -0.098052 -0.406715 0.758925 31 1 0 3.671518 -3.293663 -2.684784 32 1 0 3.113829 -1.839982 -3.507800 33 1 0 4.789544 -1.910543 -0.960697 34 1 0 2.288938 -2.800559 -0.721335 35 1 0 1.219090 -2.472079 -2.087214 36 1 0 3.960200 -0.776762 3.544457 37 1 0 -0.304789 -0.590572 3.197847 38 1 0 5.332630 -1.310351 -2.526726 39 8 0 -1.920115 1.923944 -2.378532 40 1 0 -2.501956 2.684068 -2.308186 41 8 0 -3.668376 -0.179371 -2.102230 42 1 0 -3.571012 -0.739965 -2.875712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832366 0.000000 3 C 2.870235 1.394008 0.000000 4 C 2.751819 1.396144 2.399325 0.000000 5 C 4.147993 2.416350 1.388398 2.768674 0.000000 6 C 4.068783 2.421391 2.776163 1.387575 2.400633 7 C 4.626240 2.797319 2.408427 2.402990 1.388698 8 O 3.223288 4.023523 5.413369 3.655054 6.279031 9 Si 4.510653 5.058687 6.433160 4.401491 7.127602 10 H 2.358338 3.384163 4.751592 3.299346 5.741334 11 C 1.870420 2.885372 3.671012 3.665094 4.857611 12 C 1.859331 2.944024 3.218810 4.230516 4.594760 13 C 5.117564 5.007815 6.242514 3.969768 6.595389 14 C 6.062433 5.717461 6.877527 4.490124 7.029164 15 C 5.159560 4.851026 5.932865 3.878870 6.193738 16 C 6.897184 6.225200 7.205996 4.890702 7.097936 17 C 6.118015 5.439548 6.309613 4.336339 6.270728 18 C 6.924255 6.102346 6.944282 4.823937 6.736323 19 H 6.389527 6.182844 7.387555 4.998460 7.595328 20 H 4.758037 4.663814 5.727061 3.968132 6.146171 21 H 7.742804 6.993257 7.917055 5.620267 7.700775 22 H 6.468705 5.704213 6.406945 4.737115 6.289152 23 H 7.785243 6.797213 7.488503 5.516084 7.098355 24 H 2.410687 3.799692 4.212733 4.968945 5.573566 25 H 2.478820 2.949129 2.841520 4.278049 4.114255 26 C 2.707985 3.943157 4.405669 4.984054 5.688318 27 C 2.735196 3.682617 3.750581 4.979801 5.062755 28 H 5.708422 3.879847 3.389059 3.385594 2.146557 29 H 3.048187 2.155133 1.083449 3.388504 2.136168 30 H 2.834153 2.151579 3.385318 1.084733 3.853332 31 H 3.697548 4.711965 5.039238 5.699258 6.217793 32 H 3.025201 4.587883 5.208971 5.559920 6.542234 33 H 3.130698 3.521628 3.252715 4.831669 4.426685 34 H 2.457597 2.736710 3.282157 3.447151 4.287369 35 H 2.471770 3.551725 4.537354 3.999331 5.636956 36 H 5.011782 3.393940 2.142234 3.851492 1.082829 37 H 4.890143 3.397524 3.858864 2.140746 3.385735 38 H 3.697487 4.707467 4.663201 6.031281 5.942995 39 O 4.780370 5.610092 6.925821 5.220957 7.746291 40 H 5.632479 6.345848 7.624430 5.873314 8.365077 41 O 5.824134 6.400274 7.780678 5.662349 8.427877 42 H 5.923607 6.694756 8.080669 6.092756 8.823042 6 7 8 9 10 6 C 0.000000 7 C 1.387601 0.000000 8 O 4.845621 6.046550 0.000000 9 Si 5.367763 6.675810 1.626225 0.000000 10 H 4.613278 5.688721 0.971567 2.260186 0.000000 11 C 4.849639 5.352948 3.659773 5.243465 3.109320 12 C 5.354998 5.505300 4.937773 6.185997 4.015940 13 C 4.508742 5.849780 2.946387 1.857631 3.390158 14 C 4.721190 6.077791 3.792456 2.843709 4.401026 15 C 4.275696 5.471983 3.767827 2.839705 3.884106 16 C 4.733453 5.970695 5.037917 4.143432 5.533378 17 C 4.289506 5.352416 5.020569 4.141906 5.132080 18 C 4.526642 5.615940 5.551105 4.659736 5.841853 19 H 5.300171 6.669647 3.797745 2.961269 4.575158 20 H 4.561866 5.641260 3.752872 2.959898 3.641358 21 H 5.312833 6.488466 5.824207 4.988678 6.392378 22 H 4.588633 5.439420 5.795279 4.985348 5.762854 23 H 4.981090 5.897044 6.602528 5.742663 6.863369 24 H 6.168364 6.423509 5.046263 6.194851 4.101299 25 H 5.215533 5.150305 5.617825 6.727583 4.684765 26 C 6.144295 6.447334 4.855877 6.423878 4.209442 27 C 6.029592 6.067328 5.628621 7.075995 4.820494 28 H 2.146929 1.082539 6.976254 7.492127 6.683365 29 H 3.859457 3.382972 5.995998 7.120191 5.239121 30 H 2.139616 3.381837 2.713490 3.352121 2.540465 31 H 6.759169 6.988914 5.610041 7.220087 5.076967 32 H 6.822839 7.249630 4.749207 6.259865 4.106066 33 H 5.687270 5.523309 6.104117 7.555194 5.343706 34 H 4.409667 4.769372 4.235186 5.770903 3.792834 35 H 5.209165 5.923612 3.072683 4.698221 2.758898 36 H 3.383180 2.146238 7.333405 8.200860 6.763701 37 H 1.082745 2.149103 5.028140 5.288444 4.985610 38 H 7.067284 7.032712 6.518245 7.942982 5.691331 39 O 6.273196 7.466998 2.603576 1.639537 2.751325 40 H 6.812723 8.010969 3.495322 2.255295 3.678511 41 O 6.522921 7.879562 2.619723 1.634046 3.505957 42 H 7.046229 8.371315 2.734740 2.240482 3.623439 11 12 13 14 15 11 C 0.000000 12 C 2.700194 0.000000 13 C 6.068989 6.842262 0.000000 14 C 6.759296 7.861931 1.397867 0.000000 15 C 6.454879 6.699201 1.398189 2.398305 0.000000 16 C 7.688518 8.639071 2.424610 1.387976 2.772136 17 C 7.422774 7.594710 2.426581 2.774845 1.388384 18 C 7.991557 8.521153 2.802118 2.404693 2.403083 19 H 6.810046 8.234204 2.148674 1.083557 3.382865 20 H 6.251818 6.118994 2.153282 3.386101 1.084991 21 H 8.374197 9.511074 3.403038 2.145131 3.854970 22 H 7.932071 7.759502 3.404816 3.857557 2.145912 23 H 8.864474 9.319256 3.885041 3.386403 3.385255 24 H 3.312358 1.091353 7.035892 8.168572 6.880638 25 H 3.565457 1.089694 7.140802 8.162928 6.797874 26 C 1.530011 2.449981 7.406154 8.197430 7.710834 27 C 2.448556 1.531625 7.838198 8.721789 7.875283 28 H 6.382692 6.547511 6.478884 6.543297 6.051979 29 H 3.720531 2.739567 7.113273 7.835274 6.792787 30 H 3.705991 4.570744 3.003848 3.581581 3.164611 31 H 2.180008 3.428473 8.209974 8.889362 8.604241 32 H 2.162347 2.739055 7.461912 8.346495 7.804774 33 H 2.731690 2.164873 8.116289 8.888218 8.121234 34 H 1.091221 3.250676 6.339167 6.859040 6.715485 35 H 1.089198 3.593924 5.718657 6.335667 6.322479 36 H 5.632402 5.147603 7.649811 8.064439 7.186536 37 H 5.617479 6.319668 4.140573 4.078364 3.972153 38 H 3.427032 2.183098 8.791601 9.729163 8.793252 39 O 5.824594 6.139827 2.858221 4.098515 3.219834 40 H 6.760068 6.943573 3.036785 4.219405 3.231642 41 O 6.167925 7.520068 2.780337 3.101804 4.044876 42 H 6.030890 7.549624 3.657488 3.972215 4.903839 16 17 18 19 20 16 C 0.000000 17 C 2.403867 0.000000 18 C 1.388783 1.388293 0.000000 19 H 2.141212 3.858340 3.383810 0.000000 20 H 3.857064 2.138485 3.381221 4.286003 0.000000 21 H 1.082841 3.385567 2.146069 2.463940 4.939900 22 H 3.386056 1.082715 2.146363 4.941051 2.459205 23 H 2.146572 2.146044 1.082934 4.277287 4.274264 24 H 9.026610 7.878341 8.898823 8.539391 6.181030 25 H 8.794550 7.542553 8.515450 8.649802 6.181012 26 C 9.153424 8.720326 9.394751 8.254838 7.361723 27 C 9.538810 8.770664 9.563945 8.952522 7.409914 28 H 6.218973 5.699543 5.791852 7.151756 6.317861 29 H 8.230444 7.243671 7.957742 8.321827 6.468164 30 H 4.200413 3.851720 4.321256 4.039555 3.350253 31 H 9.841970 9.585611 10.166447 8.855329 8.328794 32 H 9.403814 8.926346 9.668986 8.375382 7.377345 33 H 9.591067 8.884274 9.592203 9.134967 7.744052 34 H 7.657025 7.529490 7.968971 6.902724 6.635869 35 H 7.385192 7.374931 7.855591 6.238871 6.208421 36 H 8.057669 7.177767 7.629792 8.641308 7.109398 37 H 3.874335 3.763509 3.715000 4.674814 4.496682 38 H 10.568157 9.712321 10.563063 9.960928 8.252384 39 O 5.234330 4.578499 5.430032 4.403921 2.821835 40 H 5.235122 4.476414 5.340545 4.596804 2.839211 41 O 4.463068 5.165682 5.334789 2.676055 4.388942 42 H 5.342245 6.069484 6.251649 3.430915 5.158226 21 22 23 24 25 21 H 0.000000 22 H 4.281151 0.000000 23 H 2.472702 2.473313 0.000000 24 H 9.950458 8.024205 9.742913 0.000000 25 H 9.680708 7.565181 9.225228 1.750583 0.000000 26 C 9.873676 9.145286 10.268839 2.863458 3.414601 27 C 10.320595 9.022070 10.361404 2.165812 2.213218 28 H 6.610877 5.712614 5.879061 7.471549 6.132050 29 H 8.966612 7.290041 8.516480 3.762949 2.207954 30 H 4.981585 4.448021 5.161917 5.142861 4.803488 31 H 10.487504 10.052002 11.024329 3.871810 4.299736 32 H 10.167275 9.366085 10.600408 2.722996 3.802156 33 H 10.313907 9.112995 10.315228 3.050416 2.455587 34 H 8.253601 8.038071 8.763094 4.076188 3.897478 35 H 8.026311 8.006169 8.785141 4.008344 4.516951 36 H 8.622615 7.100333 7.898680 6.138044 4.529571 37 H 4.349312 4.168846 4.093848 7.075516 6.228627 38 H 11.371948 9.916402 11.362990 2.421450 2.695723 39 O 6.181257 5.171157 6.474795 5.885781 6.634038 40 H 6.179353 5.006478 6.337968 6.655701 7.360637 41 O 5.045925 6.124044 6.377172 7.520395 8.164319 42 H 5.868937 7.015286 7.294949 7.505631 8.295675 26 27 28 29 30 26 C 0.000000 27 C 1.527346 0.000000 28 H 7.473215 7.071480 0.000000 29 H 4.067994 3.104571 4.273468 0.000000 30 H 5.119606 5.363550 4.276063 4.291206 0.000000 31 H 1.091069 2.187390 7.960808 4.664131 5.865429 32 H 1.093772 2.153896 8.304275 4.888659 5.529500 33 H 2.148839 1.093542 6.458349 2.511811 5.395108 34 H 2.170320 2.822603 5.733491 3.410032 3.690444 35 H 2.198169 3.414313 6.929201 4.727062 3.755143 36 H 6.279816 5.485395 2.473411 2.451041 4.936145 37 H 7.001442 7.012745 2.480441 4.942191 2.454564 38 H 2.187189 1.091200 8.013293 3.875623 6.411268 39 O 6.739529 7.220195 8.328320 7.468620 4.312252 40 H 7.672656 8.092518 8.810859 8.196168 4.973817 41 O 7.343902 8.225580 8.631387 8.484928 4.580951 42 H 7.105959 8.121154 9.170496 8.709450 5.038164 31 32 33 34 35 31 H 0.000000 32 H 1.761125 0.000000 33 H 2.476991 3.049711 0.000000 34 H 2.451492 3.060644 2.665044 0.000000 35 H 2.654523 2.451050 3.785830 1.765814 0.000000 36 H 6.724699 7.181999 4.719076 5.008577 6.488721 37 H 7.597569 7.629788 6.707312 5.193404 5.813273 38 H 2.591873 2.483162 1.762844 3.839820 4.296975 39 O 7.653991 6.386155 7.857040 6.540899 5.409666 40 H 8.601562 7.310482 8.723081 7.453314 6.362457 41 O 7.994513 7.122610 8.708414 6.653352 5.398524 42 H 7.681931 6.804166 8.656584 6.574679 5.154321 36 37 38 39 40 36 H 0.000000 37 H 4.283098 0.000000 38 H 6.247202 8.066554 0.000000 39 O 8.772326 6.326774 7.942602 0.000000 40 H 9.380310 6.772533 8.796810 0.959831 0.000000 41 O 9.509843 6.290757 9.081708 2.748944 3.098747 42 H 9.896417 6.897728 8.928716 3.173178 3.631662 41 42 41 O 0.000000 42 H 0.960219 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3427818 0.1736107 0.1283817 Leave Link 202 at Thu Mar 1 08:37:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1934.6673005200 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028978852 Hartrees. Nuclear repulsion after empirical dispersion term = 1934.6644026348 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3731 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 247 GePol: Fraction of low-weight points (<1% of avg) = 6.62% GePol: Cavity surface area = 417.516 Ang**2 GePol: Cavity volume = 521.159 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158178201 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1934.6485848147 Hartrees. Leave Link 301 at Thu Mar 1 08:37:20 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43148 LenP2D= 92528. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.46D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 08:37:23 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 08:37:23 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000134 -0.000008 0.000113 Rot= 1.000000 -0.000003 0.000004 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46424291143 Leave Link 401 at Thu Mar 1 08:37:31 2018, MaxMem= 3087007744 cpu: 93.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2069. Iteration 1 A*A^-1 deviation from orthogonality is 5.86D-15 for 3535 1945. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 5.38D-15 for 2366 1662. E= -1479.02789965018 DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02789965018 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.73D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.49D-06 MaxDP=3.11D-04 OVMax= 7.80D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.48D-06 CP: 1.00D+00 E= -1479.02792238780 Delta-E= -0.000022737626 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02792238780 IErMin= 2 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-07 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.111D+01 Coeff: -0.115D+00 0.111D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=5.17D-05 DE=-2.27D-05 OVMax= 2.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.11D+00 E= -1479.02792341962 Delta-E= -0.000001031822 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02792341962 IErMin= 3 ErrMin= 7.56D-06 ErrMax= 7.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 4.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.322D+00 0.723D+00 Coeff: -0.449D-01 0.322D+00 0.723D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=4.57D-05 DE=-1.03D-06 OVMax= 6.55D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.53D-07 CP: 1.00D+00 1.13D+00 9.15D-01 E= -1479.02792348170 Delta-E= -0.000000062078 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02792348170 IErMin= 4 ErrMin= 4.68D-06 ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 8.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.879D-01 0.371D+00 0.714D+00 Coeff: 0.275D-02-0.879D-01 0.371D+00 0.714D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=1.81D-05 DE=-6.21D-08 OVMax= 2.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.13D+00 1.08D+00 8.44D-01 E= -1479.02792350771 Delta-E= -0.000000026009 Rises=F Damp=F DIIS: error= 8.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02792350771 IErMin= 5 ErrMin= 8.45D-07 ErrMax= 8.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.373D-01 0.731D-01 0.190D+00 0.771D+00 Coeff: 0.248D-02-0.373D-01 0.731D-01 0.190D+00 0.771D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.18D-08 MaxDP=3.67D-06 DE=-2.60D-08 OVMax= 7.49D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.03D-08 CP: 1.00D+00 1.13D+00 1.09D+00 8.85D-01 1.02D+00 E= -1479.02792350838 Delta-E= -0.000000000666 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02792350838 IErMin= 6 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 5.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-03-0.445D-02-0.138D-01-0.896D-02 0.302D+00 0.724D+00 Coeff: 0.652D-03-0.445D-02-0.138D-01-0.896D-02 0.302D+00 0.724D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=1.49D-06 DE=-6.66D-10 OVMax= 4.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.13D+00 1.10D+00 8.96D-01 1.11D+00 CP: 9.37D-01 E= -1479.02792350841 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02792350841 IErMin= 7 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-04 0.347D-02-0.153D-01-0.297D-01 0.112D-01 0.276D+00 Coeff-Com: 0.755D+00 Coeff: -0.855D-04 0.347D-02-0.153D-01-0.297D-01 0.112D-01 0.276D+00 Coeff: 0.755D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=6.20D-07 DE=-3.37D-11 OVMax= 1.58D-06 Error on total polarization charges = 0.00903 SCF Done: E(RM062X) = -1479.02792351 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0035 KE= 1.473804921580D+03 PE=-7.349024550868D+03 EE= 2.461543120965D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 08:50:01 2018, MaxMem= 3087007744 cpu: 8935.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 08:50:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60962493D+02 Leave Link 801 at Thu Mar 1 08:50:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 08:50:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 08:50:02 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 08:50:02 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 08:50:02 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43148 LenP2D= 92528. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 08:50:24 2018, MaxMem= 3087007744 cpu: 264.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 08:50:25 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 08:54:29 2018, MaxMem= 3087007744 cpu: 2933.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.04186178D-01-4.00118582D-02 2.94536061D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000207100 -0.000203728 -0.000100373 2 6 0.000003045 -0.000022541 -0.000031799 3 6 0.000060949 -0.000046947 -0.000109730 4 6 0.000049795 -0.000008372 0.000054730 5 6 0.000157284 -0.000081531 -0.000106209 6 6 0.000146279 -0.000034715 0.000063482 7 6 0.000199108 -0.000080391 -0.000020296 8 8 -0.000305462 0.000078413 -0.000243198 9 14 -0.000507454 0.000202809 -0.000229588 10 1 -0.000061811 -0.000016253 -0.000009152 11 6 0.000183641 -0.000109428 0.000076573 12 6 -0.000100160 0.000099854 0.000021268 13 6 -0.000086408 0.000042912 -0.000057721 14 6 -0.000102619 0.000076662 -0.000035961 15 6 0.000060620 -0.000065131 -0.000035006 16 6 0.000040227 0.000013797 0.000006602 17 6 0.000204160 -0.000132626 0.000007559 18 6 0.000189814 -0.000102222 0.000029308 19 1 -0.000015277 0.000016897 -0.000001938 20 1 0.000005681 -0.000008227 -0.000004196 21 1 0.000002689 0.000003746 0.000002035 22 1 0.000025206 -0.000020840 0.000000390 23 1 0.000025176 -0.000013716 0.000003943 24 1 -0.000009605 -0.000011296 -0.000014166 25 1 -0.000023575 0.000040946 -0.000002441 26 6 0.000390795 -0.000086125 0.000375015 27 6 0.000148207 0.000152940 0.000408030 28 1 0.000022444 -0.000008727 -0.000001726 29 1 0.000000306 -0.000002776 -0.000013748 30 1 0.000001646 0.000001157 0.000010694 31 1 0.000060049 -0.000039617 0.000056019 32 1 0.000042050 -0.000021606 -0.000014543 33 1 0.000003153 0.000030589 0.000052185 34 1 0.000000007 0.000001320 0.000005428 35 1 0.000034433 -0.000015217 -0.000003009 36 1 0.000015715 -0.000008600 -0.000014276 37 1 0.000015568 -0.000002228 0.000010740 38 1 0.000029539 0.000012945 0.000040713 39 8 -0.000310447 0.000140136 -0.000109983 40 1 -0.000014005 0.000004131 -0.000002938 41 8 -0.000347747 0.000244156 -0.000008709 42 1 -0.000025914 -0.000020548 -0.000054011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507454 RMS 0.000120206 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 08:54:29 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 300 Point Number: 94 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.061245 -0.379458 -1.076591 2 6 2.051215 -0.506167 0.751361 3 6 3.186249 -0.611640 1.553752 4 6 0.797109 -0.497264 1.364841 5 6 3.068878 -0.700683 2.934311 6 6 0.677981 -0.599461 2.743510 7 6 1.815521 -0.695888 3.532269 8 8 -1.085909 -0.465525 -1.767675 9 14 -2.323356 0.567158 -1.551120 10 1 -0.179392 -0.116022 -1.763543 11 6 2.147219 -2.172416 -1.602309 12 6 3.830584 -0.061787 -1.551603 13 6 -2.692660 1.006099 0.215724 14 6 -3.609829 0.265494 0.966948 15 6 -2.050364 2.082761 0.834744 16 6 -3.880401 0.592068 2.288545 17 6 -2.317754 2.413939 2.156272 18 6 -3.236569 1.669291 2.883346 19 1 -4.126435 -0.567776 0.505564 20 1 -1.329321 2.671665 0.277523 21 1 -4.598512 0.011029 2.853570 22 1 -1.812094 3.252718 2.617822 23 1 -3.451567 1.928670 3.912542 24 1 3.807033 0.568179 -2.442467 25 1 4.359884 0.500612 -0.782850 26 6 3.361961 -2.259169 -2.528489 27 6 4.460265 -1.418760 -1.880240 28 1 1.727651 -0.764644 4.609043 29 1 4.173402 -0.625068 1.107422 30 1 -0.098052 -0.406715 0.758925 31 1 3.671518 -3.293663 -2.684784 32 1 3.113829 -1.839982 -3.507800 33 1 4.789544 -1.910543 -0.960697 34 1 2.288938 -2.800559 -0.721335 35 1 1.219090 -2.472079 -2.087214 36 1 3.960200 -0.776762 3.544457 37 1 -0.304789 -0.590572 3.197847 38 1 5.332630 -1.310351 -2.526726 39 8 -1.920115 1.923944 -2.378532 40 1 -2.501956 2.684068 -2.308186 41 8 -3.668376 -0.179371 -2.102230 42 1 -3.571012 -0.739965 -2.875712 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11148 NET REACTION COORDINATE UP TO THIS POINT = 10.45747 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. Point Number 95 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 08:54:30 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.060174 -0.380445 -1.077091 2 6 0 2.051256 -0.506478 0.750955 3 6 0 3.187018 -0.612238 1.552330 4 6 0 0.797740 -0.497421 1.365560 5 6 0 3.070918 -0.701711 2.932937 6 6 0 0.679870 -0.599936 2.744340 7 6 0 1.818090 -0.696921 3.532019 8 8 0 -1.089245 -0.464855 -1.770052 9 14 0 -2.326122 0.568310 -1.552380 10 1 0 -0.182471 -0.116411 -1.764996 11 6 0 2.149630 -2.173754 -1.601394 12 6 0 3.829213 -0.060255 -1.551381 13 6 0 -2.693793 1.006619 0.214955 14 6 0 -3.611139 0.266505 0.966443 15 6 0 -2.049535 2.081932 0.834273 16 6 0 -3.879917 0.592198 2.288618 17 6 0 -2.315095 2.412198 2.156391 18 6 0 -3.234064 1.668014 2.883752 19 1 0 -4.129214 -0.565721 0.504843 20 1 0 -1.328335 2.670449 0.276842 21 1 0 -4.598163 0.011536 2.853859 22 1 0 -1.807877 3.249891 2.618197 23 1 0 -3.447612 1.926678 3.913427 24 1 0 3.805206 0.566657 -2.444428 25 1 0 4.356175 0.506014 -0.783771 26 6 0 3.367197 -2.260766 -2.523930 27 6 0 4.462319 -1.416786 -1.874935 28 1 0 1.731170 -0.766053 4.608845 29 1 0 4.173791 -0.625515 1.105168 30 1 0 -0.097963 -0.406535 0.760477 31 1 0 3.679113 -3.295318 -2.676238 32 1 0 3.121205 -1.844887 -3.505341 33 1 0 4.790093 -1.905741 -0.953327 34 1 0 2.289209 -2.800877 -0.719384 35 1 0 1.223201 -2.474749 -2.088691 36 1 0 3.962781 -0.778107 3.542250 37 1 0 -0.302471 -0.590972 3.199595 38 1 0 5.336180 -1.308456 -2.519468 39 8 0 -1.923095 1.925269 -2.379614 40 1 0 -2.504708 2.685486 -2.308569 41 8 0 -3.671842 -0.177396 -2.102768 42 1 0 -3.575559 -0.737628 -2.876763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832408 0.000000 3 C 2.870080 1.394038 0.000000 4 C 2.752085 1.396111 2.399316 0.000000 5 C 4.147909 2.416376 1.388367 2.768708 0.000000 6 C 4.068999 2.421367 2.776119 1.387601 2.400633 7 C 4.626301 2.797312 2.408383 2.403010 1.388705 8 O 3.225858 4.027401 5.417229 3.659759 6.283404 9 Si 4.512829 5.061815 6.436430 4.405527 7.131555 10 H 2.360590 3.386990 4.754362 3.302479 5.744362 11 C 1.870523 2.884967 3.668853 3.666131 4.855496 12 C 1.859293 2.942957 3.217160 4.229597 4.592993 13 C 5.117962 5.009217 6.244455 3.972006 6.598312 14 C 6.062868 5.718973 6.879709 4.492336 7.032384 15 C 5.158131 4.850082 5.932592 3.878440 6.194522 16 C 6.896282 6.224975 7.206550 4.890785 7.099539 17 C 6.115329 5.436814 6.307564 4.333710 6.269657 18 C 6.921951 6.100151 6.942804 4.821768 6.735786 19 H 6.391039 6.185653 7.390985 5.002037 7.599740 20 H 4.756372 4.662540 5.726370 3.967480 6.146522 21 H 7.742059 6.993234 7.917836 5.620484 7.702583 22 H 6.465006 5.699983 6.403209 4.732935 6.286244 23 H 7.782274 6.794044 7.485933 5.512793 7.096550 24 H 2.410757 3.799794 4.212602 4.969218 5.573508 25 H 2.478602 2.948419 2.841616 4.276560 4.113928 26 C 2.708738 3.941332 4.400682 4.983937 5.682943 27 C 2.735116 3.679292 3.744307 4.977468 5.055983 28 H 5.708486 3.879839 3.389018 3.385609 2.146563 29 H 3.047900 2.155178 1.083444 3.388500 2.136088 30 H 2.834589 2.151563 3.385328 1.084744 3.853378 31 H 3.697935 4.708843 5.032084 5.697954 6.209634 32 H 3.027668 4.588266 5.206130 5.562358 6.539174 33 H 3.129586 3.516212 3.243658 4.826955 4.416820 34 H 2.457419 2.735469 3.279770 3.446359 4.284510 35 H 2.471835 3.552937 4.536801 4.002836 5.636885 36 H 5.011623 3.393971 2.142219 3.851526 1.082828 37 H 4.890446 3.397501 3.858818 2.140771 3.385724 38 H 3.697820 4.704207 4.656517 6.028985 5.935341 39 O 4.783232 5.613317 6.929096 5.224815 7.750122 40 H 5.635123 6.348711 7.627402 5.876757 8.368637 41 O 5.826599 6.403584 7.784137 5.666470 8.431966 42 H 5.926878 6.698867 8.084864 6.097601 8.827772 6 7 8 9 10 6 C 0.000000 7 C 1.387584 0.000000 8 O 4.850541 6.051315 0.000000 9 Si 5.372392 6.680301 1.626246 0.000000 10 H 4.616443 5.691890 0.971431 2.260374 0.000000 11 C 4.850000 5.351905 3.665937 5.249159 3.114181 12 C 5.353768 5.503718 4.939913 6.187346 4.017760 13 C 4.512251 5.853380 2.946195 1.857625 3.389416 14 C 4.724869 6.081685 3.792525 2.843734 4.400358 15 C 4.276730 5.473425 3.767066 2.839660 3.882633 16 C 4.735031 5.972868 5.037660 4.143443 5.532181 17 C 4.288176 5.351840 5.019672 4.141863 5.130227 18 C 4.525694 5.615819 5.550429 4.659718 5.840141 19 H 5.305074 6.674686 3.798255 2.961306 4.575023 20 H 4.562548 5.642282 3.751942 2.959835 3.639876 21 H 5.314464 6.490772 5.824089 4.988698 6.391286 22 H 4.585407 5.436914 5.794178 4.985295 5.760756 23 H 4.978619 5.895452 6.601762 5.742644 6.861476 24 H 6.168629 6.423642 5.047222 6.195881 4.102411 25 H 5.214011 5.149269 5.618535 6.726644 4.685032 26 C 6.142862 6.443591 4.863487 6.431288 4.215967 27 C 6.025934 6.061791 5.633563 7.080084 4.824639 28 H 2.146906 1.082538 6.981102 7.496855 6.686547 29 H 3.859407 3.382903 5.999355 7.122967 5.241570 30 H 2.139659 3.381868 2.718385 3.356237 2.543488 31 H 6.755977 6.982660 5.618713 7.228660 5.084058 32 H 6.824114 7.248473 4.758529 6.269844 4.114693 33 H 5.680828 5.514742 6.108176 7.557798 5.346672 34 H 4.408118 4.766867 4.239676 5.774650 3.795901 35 H 5.212325 5.925112 3.080359 4.705904 2.764498 36 H 3.383181 2.146251 7.337687 8.204779 6.766670 37 H 1.082742 2.149072 5.033122 5.293427 4.988665 38 H 7.063350 7.026481 6.523755 7.947854 5.696114 39 O 6.277499 7.471261 2.603760 1.639538 2.752450 40 H 6.816701 8.014969 3.495452 2.255249 3.679522 41 O 6.527664 7.884167 2.619760 1.634003 3.506212 42 H 7.051555 8.376490 2.735136 2.240659 3.624221 11 12 13 14 15 11 C 0.000000 12 C 2.700070 0.000000 13 C 6.072285 6.841620 0.000000 14 C 6.762774 7.861618 1.397865 0.000000 15 C 6.455720 6.696266 1.398185 2.398301 0.000000 16 C 7.690131 8.637243 2.424606 1.387971 2.772133 17 C 7.421973 7.590331 2.426570 2.774834 1.388379 18 C 7.991237 8.517464 2.802108 2.404679 2.403081 19 H 6.815122 8.235297 2.148656 1.083548 3.382847 20 H 6.252225 6.115508 2.153285 3.386102 1.084994 21 H 8.376006 9.509572 3.403032 2.145126 3.854967 22 H 7.929863 7.753659 3.404803 3.857542 2.145905 23 H 8.863177 9.314731 3.885029 3.386389 3.385250 24 H 3.310815 1.091389 7.035828 8.168617 6.879239 25 H 3.566302 1.089759 7.137934 8.160803 6.792253 26 C 1.530070 2.449808 7.410324 8.201645 7.712168 27 C 2.448746 1.531564 7.839035 8.722822 7.873060 28 H 6.381520 6.545863 6.482972 6.547788 6.054101 29 H 3.717493 2.737792 7.114777 7.837096 6.792160 30 H 3.708527 4.570263 3.005484 3.582989 3.163313 31 H 2.180026 3.428333 8.214596 8.894014 8.605575 32 H 2.162666 2.739369 7.468995 8.353399 7.809526 33 H 2.732008 2.164897 8.115127 8.887343 8.116499 34 H 1.091195 3.251898 6.340373 6.860390 6.714192 35 H 1.089186 3.593018 5.724470 6.341858 6.325967 36 H 5.629602 5.145700 7.652850 8.067853 7.187552 37 H 5.618496 6.318564 4.144731 4.082832 3.973839 38 H 3.427201 2.183151 8.793015 9.730704 8.791536 39 O 5.830498 6.141443 2.858265 4.098425 3.220186 40 H 6.765735 6.944853 3.036860 4.219166 3.232478 41 O 6.174655 7.522206 2.780343 3.101740 4.045077 42 H 6.038775 7.552888 3.657680 3.972377 4.904126 16 17 18 19 20 16 C 0.000000 17 C 2.403861 0.000000 18 C 1.388772 1.388296 0.000000 19 H 2.141210 3.858321 3.383795 0.000000 20 H 3.857063 2.138480 3.381221 4.285989 0.000000 21 H 1.082841 3.385563 2.146062 2.463942 4.939900 22 H 3.386045 1.082711 2.146360 4.941028 2.459198 23 H 2.146562 2.146043 1.082932 4.277275 4.274258 24 H 9.025712 7.876017 8.896842 8.540229 6.179360 25 H 8.790916 7.535512 8.509564 8.649334 6.174409 26 C 9.155363 8.719544 9.394412 8.260922 7.362691 27 C 9.537510 8.766189 9.560094 8.955563 7.407247 28 H 6.221944 5.699831 5.792596 7.157308 6.319522 29 H 8.230771 7.241438 7.956126 8.324894 6.467062 30 H 4.199507 3.848313 4.318237 4.042484 3.348962 31 H 9.843857 9.584393 10.165636 8.862277 8.329801 32 H 9.408775 8.929241 9.672146 8.383699 7.381840 33 H 9.587439 8.876861 9.585509 9.136518 7.738862 34 H 7.656315 7.526344 7.966186 6.905854 6.634342 35 H 7.389778 7.377162 7.858427 6.246532 6.211211 36 H 8.059605 7.177073 7.629659 8.645885 7.109946 37 H 3.876582 3.762707 3.714433 4.680415 4.497971 38 H 10.567243 9.708190 10.559509 9.964528 8.250260 39 O 5.234369 4.578876 5.430270 4.403645 2.822373 40 H 5.235187 4.477332 5.341105 4.596157 2.840498 41 O 4.463165 5.165965 5.335032 2.675747 4.389167 42 H 5.342493 6.069828 6.251980 3.430939 5.158510 21 22 23 24 25 21 H 0.000000 22 H 4.281142 0.000000 23 H 2.472696 2.473306 0.000000 24 H 9.949704 8.021010 9.740397 0.000000 25 H 9.677656 7.556307 9.218516 1.750721 0.000000 26 C 9.875775 9.142767 10.267223 2.862254 3.414865 27 C 10.319590 9.015623 10.356201 2.165680 2.213384 28 H 6.614006 5.710984 5.878280 7.471707 6.130996 29 H 8.967215 7.286177 8.513859 3.762547 2.209460 30 H 4.980846 4.443465 5.158016 5.143272 4.801749 31 H 10.489545 10.048774 11.021939 3.870981 4.299997 32 H 10.172235 9.367514 10.602460 2.721937 3.802477 33 H 10.310673 9.103270 10.306916 3.050597 2.456339 34 H 8.253098 8.033514 8.759214 4.076066 3.900260 35 H 8.031108 8.007105 8.787177 4.005428 4.517000 36 H 8.624801 7.097826 7.897313 6.137877 4.529701 37 H 4.351496 4.166113 4.091458 7.075883 6.226843 38 H 11.371288 9.910180 11.357959 2.421893 2.695433 39 O 6.181230 5.171654 6.475069 5.887568 6.632513 40 H 6.179257 5.007708 6.338619 6.657545 7.358452 41 O 5.045980 6.124391 6.377461 7.521742 8.164304 42 H 5.869156 7.015667 7.295312 7.507580 8.296967 26 27 28 29 30 26 C 0.000000 27 C 1.527347 0.000000 28 H 7.469085 7.065553 0.000000 29 H 4.061403 3.096833 4.273395 0.000000 30 H 5.121800 5.363038 4.276086 4.291229 0.000000 31 H 1.091232 2.187322 7.953873 4.655276 5.867059 32 H 1.093908 2.154084 8.302776 4.883810 5.534356 33 H 2.148830 1.093560 6.449315 2.501242 5.392387 34 H 2.170291 2.823723 5.730789 3.407762 3.690726 35 H 2.198167 3.414215 6.930704 4.725081 3.760418 36 H 6.273081 5.477531 2.473431 2.450955 4.936190 37 H 7.000958 7.009712 2.480390 4.942139 2.454616 38 H 2.187192 1.091234 8.006444 3.867240 6.411039 39 O 6.747659 7.224787 8.332792 7.471427 4.316085 40 H 7.680563 8.096675 8.815123 8.198700 4.977153 41 O 7.352951 8.231195 8.636249 8.487970 4.585116 42 H 7.116621 8.128492 9.175864 8.713252 5.043095 31 32 33 34 35 31 H 0.000000 32 H 1.761370 0.000000 33 H 2.476615 3.049863 0.000000 34 H 2.450629 3.060668 2.666537 0.000000 35 H 2.655193 2.450722 3.786230 1.765710 0.000000 36 H 6.714642 7.177382 4.708102 5.005395 6.487788 37 H 7.595520 7.632170 6.701462 5.192195 5.817410 38 H 2.591924 2.483107 1.762884 3.840788 4.296790 39 O 7.663371 6.397366 7.859887 6.544946 5.417008 40 H 8.610740 7.321710 8.725260 7.457032 6.369747 41 O 8.005427 7.133949 8.712792 6.658118 5.407355 42 H 7.694950 6.816727 8.663038 6.580788 5.163985 36 37 38 39 40 36 H 0.000000 37 H 4.283084 0.000000 38 H 6.237943 8.063303 0.000000 39 O 8.776118 6.331308 7.948183 0.000000 40 H 9.383867 6.776791 8.802021 0.959818 0.000000 41 O 9.513914 6.295932 9.088311 2.748810 3.098491 42 H 9.901107 6.903386 8.937147 3.173140 3.631429 41 42 41 O 0.000000 42 H 0.960312 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3427673 0.1735199 0.1283280 Leave Link 202 at Thu Mar 1 08:54:30 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1934.4692994644 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028972040 Hartrees. Nuclear repulsion after empirical dispersion term = 1934.4664022605 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3732 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 247 GePol: Fraction of low-weight points (<1% of avg) = 6.62% GePol: Cavity surface area = 417.606 Ang**2 GePol: Cavity volume = 521.256 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158183529 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1934.4505839076 Hartrees. Leave Link 301 at Thu Mar 1 08:54:31 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43148 LenP2D= 92517. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.46D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 08:54:33 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 08:54:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000132 -0.000010 0.000107 Rot= 1.000000 -0.000002 0.000004 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46427600774 Leave Link 401 at Thu Mar 1 08:54:42 2018, MaxMem= 3087007744 cpu: 93.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 7.56D-15 for 3611 2811. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2463. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 2363 1660. E= -1479.02793964176 DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02793964176 IErMin= 1 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.82D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=3.37D-04 OVMax= 8.26D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.48D-06 CP: 1.00D+00 E= -1479.02796373247 Delta-E= -0.000024090711 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02796373247 IErMin= 2 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-07 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.112D+01 Coeff: -0.117D+00 0.112D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=5.93D-05 DE=-2.41D-05 OVMax= 2.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.11D+00 E= -1479.02796483299 Delta-E= -0.000001100515 Rises=F Damp=F DIIS: error= 7.58D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02796483299 IErMin= 3 ErrMin= 7.58D-06 ErrMax= 7.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-08 BMatP= 4.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-01 0.237D+00 0.800D+00 Coeff: -0.364D-01 0.237D+00 0.800D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=3.62D-05 DE=-1.10D-06 OVMax= 6.44D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.95D-07 CP: 1.00D+00 1.13D+00 9.82D-01 E= -1479.02796488290 Delta-E= -0.000000049910 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02796488290 IErMin= 4 ErrMin= 3.91D-06 ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 5.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.794D-01 0.407D+00 0.670D+00 Coeff: 0.212D-02-0.794D-01 0.407D+00 0.670D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=1.38D-05 DE=-4.99D-08 OVMax= 2.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.13D+00 1.12D+00 8.06D-01 E= -1479.02796490657 Delta-E= -0.000000023669 Rises=F Damp=F DIIS: error= 8.60D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02796490657 IErMin= 5 ErrMin= 8.60D-07 ErrMax= 8.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-10 BMatP= 2.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.410D-01 0.102D+00 0.231D+00 0.705D+00 Coeff: 0.261D-02-0.410D-01 0.102D+00 0.231D+00 0.705D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=2.37D-06 DE=-2.37D-08 OVMax= 8.06D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 1.00D+00 1.14D+00 1.14D+00 8.61D-01 9.89D-01 E= -1479.02796490757 Delta-E= -0.000000001005 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02796490757 IErMin= 6 ErrMin= 3.48D-07 ErrMax= 3.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 8.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-03-0.566D-02-0.124D-01 0.206D-02 0.274D+00 0.742D+00 Coeff: 0.729D-03-0.566D-02-0.124D-01 0.206D-02 0.274D+00 0.742D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.44D-06 DE=-1.01D-09 OVMax= 4.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.14D+00 1.14D+00 8.72D-01 1.07D+00 CP: 9.91D-01 E= -1479.02796490762 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02796490762 IErMin= 7 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-04 0.326D-02-0.166D-01-0.280D-01 0.322D-02 0.238D+00 Coeff-Com: 0.800D+00 Coeff: -0.789D-04 0.326D-02-0.166D-01-0.280D-01 0.322D-02 0.238D+00 Coeff: 0.800D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.34D-09 MaxDP=6.11D-07 DE=-4.55D-11 OVMax= 1.51D-06 Error on total polarization charges = 0.00902 SCF Done: E(RM062X) = -1479.02796491 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0035 KE= 1.473804212690D+03 PE=-7.348627580475D+03 EE= 2.461344818969D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 09:07:11 2018, MaxMem= 3087007744 cpu: 8931.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 09:07:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60809035D+02 Leave Link 801 at Thu Mar 1 09:07:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 09:07:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 09:07:12 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 09:07:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 09:07:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43148 LenP2D= 92517. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 09:07:35 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 09:07:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 09:11:38 2018, MaxMem= 3087007744 cpu: 2921.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.05745409D-01-4.02930842D-02 2.95944688D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000208520 -0.000192415 -0.000094925 2 6 0.000002569 -0.000023475 -0.000029777 3 6 0.000058138 -0.000041695 -0.000105452 4 6 0.000047540 -0.000013470 0.000052512 5 6 0.000151342 -0.000073459 -0.000101400 6 6 0.000140007 -0.000036633 0.000062972 7 6 0.000193047 -0.000075251 -0.000018604 8 8 -0.000375753 0.000056176 -0.000241536 9 14 -0.000470162 0.000198749 -0.000218333 10 1 0.000025682 0.000009046 -0.000005150 11 6 0.000186267 -0.000108719 0.000061047 12 6 -0.000092619 0.000133100 0.000015506 13 6 -0.000082206 0.000040052 -0.000055110 14 6 -0.000096954 0.000075969 -0.000038289 15 6 0.000062510 -0.000064092 -0.000036065 16 6 0.000036854 0.000011429 0.000006558 17 6 0.000200104 -0.000129796 0.000010034 18 6 0.000187929 -0.000096363 0.000030278 19 1 -0.000017644 0.000013584 -0.000004458 20 1 0.000006140 -0.000008123 -0.000004496 21 1 0.000002348 0.000003621 0.000001875 22 1 0.000026158 -0.000019132 0.000001817 23 1 0.000024839 -0.000012717 0.000005530 24 1 -0.000009058 -0.000018882 0.000001901 25 1 -0.000034851 0.000013663 -0.000025834 26 6 0.000405054 -0.000160077 0.000300220 27 6 0.000156884 0.000146291 0.000393534 28 1 0.000022162 -0.000009040 0.000000466 29 1 0.000000133 -0.000001791 -0.000013614 30 1 0.000000050 0.000000675 0.000009796 31 1 0.000018757 0.000058785 0.000052435 32 1 0.000059852 -0.000046718 0.000082436 33 1 0.000000373 0.000033497 0.000029553 34 1 0.000000213 -0.000001596 0.000013774 35 1 0.000025863 -0.000017169 -0.000010123 36 1 0.000016896 -0.000008306 -0.000012912 37 1 0.000014825 -0.000002749 0.000010883 38 1 0.000014562 0.000014064 0.000050042 39 8 -0.000291725 0.000124433 -0.000109298 40 1 -0.000021955 0.000015769 -0.000001036 41 8 -0.000355742 0.000173100 -0.000094949 42 1 -0.000029908 0.000039666 0.000028191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470162 RMS 0.000117643 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 09:11:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 300 Point Number: 95 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.060174 -0.380445 -1.077091 2 6 2.051256 -0.506478 0.750955 3 6 3.187018 -0.612238 1.552330 4 6 0.797740 -0.497421 1.365560 5 6 3.070918 -0.701711 2.932937 6 6 0.679870 -0.599936 2.744340 7 6 1.818090 -0.696921 3.532019 8 8 -1.089245 -0.464855 -1.770052 9 14 -2.326122 0.568310 -1.552380 10 1 -0.182471 -0.116411 -1.764996 11 6 2.149630 -2.173754 -1.601394 12 6 3.829213 -0.060255 -1.551381 13 6 -2.693793 1.006619 0.214955 14 6 -3.611139 0.266505 0.966443 15 6 -2.049535 2.081932 0.834273 16 6 -3.879917 0.592198 2.288618 17 6 -2.315095 2.412198 2.156391 18 6 -3.234064 1.668014 2.883752 19 1 -4.129214 -0.565721 0.504843 20 1 -1.328335 2.670449 0.276842 21 1 -4.598163 0.011536 2.853859 22 1 -1.807877 3.249891 2.618197 23 1 -3.447612 1.926678 3.913427 24 1 3.805206 0.566657 -2.444428 25 1 4.356175 0.506014 -0.783771 26 6 3.367197 -2.260766 -2.523930 27 6 4.462319 -1.416786 -1.874935 28 1 1.731170 -0.766053 4.608845 29 1 4.173791 -0.625515 1.105168 30 1 -0.097963 -0.406535 0.760477 31 1 3.679113 -3.295318 -2.676238 32 1 3.121205 -1.844887 -3.505341 33 1 4.790093 -1.905741 -0.953327 34 1 2.289209 -2.800877 -0.719384 35 1 1.223201 -2.474749 -2.088691 36 1 3.962781 -0.778107 3.542250 37 1 -0.302471 -0.590972 3.199595 38 1 5.336180 -1.308456 -2.519468 39 8 -1.923095 1.925269 -2.379614 40 1 -2.504708 2.685486 -2.308569 41 8 -3.671842 -0.177396 -2.102768 42 1 -3.575559 -0.737628 -2.876763 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 10.56897 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. Point Number 96 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 09:11:39 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.059079 -0.381513 -1.077566 2 6 0 2.051286 -0.506776 0.750573 3 6 0 3.187786 -0.612757 1.550920 4 6 0 0.798361 -0.497622 1.366305 5 6 0 3.072978 -0.702657 2.931577 6 6 0 0.681769 -0.600441 2.745201 7 6 0 1.820683 -0.697924 3.531792 8 8 0 -1.092636 -0.464207 -1.772521 9 14 0 -2.328875 0.569458 -1.553666 10 1 0 -0.185265 -0.117092 -1.765936 11 6 0 2.152115 -2.175245 -1.600361 12 6 0 3.827832 -0.058755 -1.551123 13 6 0 -2.694908 1.007128 0.214177 14 6 0 -3.612465 0.267535 0.965919 15 6 0 -2.048658 2.081074 0.833799 16 6 0 -3.879425 0.592345 2.288687 17 6 0 -2.312361 2.410428 2.156522 18 6 0 -3.231496 1.666725 2.884172 19 1 0 -4.132080 -0.563607 0.504077 20 1 0 -1.327282 2.669181 0.276153 21 1 0 -4.597829 0.012083 2.854140 22 1 0 -1.803522 3.246997 2.618600 23 1 0 -3.443545 1.924654 3.914350 24 1 0 3.803484 0.565248 -2.446171 25 1 0 4.352473 0.511025 -0.784576 26 6 0 3.372382 -2.262210 -2.519364 27 6 0 4.464411 -1.414826 -1.869707 28 1 0 1.734734 -0.767460 4.608675 29 1 0 4.174169 -0.625849 1.102913 30 1 0 -0.097908 -0.406454 0.762076 31 1 0 3.686188 -3.296373 -2.668829 32 1 0 3.128230 -1.848737 -3.502010 33 1 0 4.790932 -1.901009 -0.946233 34 1 0 2.289585 -2.801315 -0.717269 35 1 0 1.227398 -2.477619 -2.090113 36 1 0 3.965399 -0.779355 3.540043 37 1 0 -0.300137 -0.591454 3.201389 38 1 0 5.339577 -1.306381 -2.512420 39 8 0 -1.926110 1.926611 -2.380715 40 1 0 -2.507480 2.686956 -2.308805 41 8 0 -3.675410 -0.175343 -2.103400 42 1 0 -3.580024 -0.735268 -2.877652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832441 0.000000 3 C 2.869911 1.394066 0.000000 4 C 2.752343 1.396077 2.399310 0.000000 5 C 4.147812 2.416403 1.388336 2.768754 0.000000 6 C 4.069208 2.421341 2.776073 1.387631 2.400639 7 C 4.626351 2.797302 2.408336 2.403039 1.388713 8 O 3.228484 4.031384 5.421193 3.664590 6.287904 9 Si 4.514993 5.064939 6.439692 4.409592 7.135524 10 H 2.362383 3.389223 4.756541 3.305035 5.746796 11 C 1.870680 2.884587 3.666681 3.667175 4.853345 12 C 1.859279 2.941877 3.215469 4.228674 4.591188 13 C 5.118331 5.010588 6.246359 3.974243 6.601223 14 C 6.063291 5.720490 6.881900 4.494570 7.035640 15 C 5.156660 4.849065 5.932228 3.877983 6.195239 16 C 6.895353 6.224725 7.207083 4.890859 7.101145 17 C 6.112589 5.433985 6.305396 4.331027 6.268484 18 C 6.919597 6.097880 6.941238 4.819551 6.735178 19 H 6.392590 6.188539 7.394507 5.005701 7.604273 20 H 4.754654 4.661170 5.725555 3.966791 6.146776 21 H 7.741295 6.993207 7.918624 5.620704 7.704423 22 H 6.461224 5.695602 6.399281 4.728658 6.283150 23 H 7.779235 6.790767 7.483235 5.509421 7.094624 24 H 2.410889 3.799816 4.212305 4.969450 5.573275 25 H 2.478331 2.947552 2.841465 4.274970 4.113383 26 C 2.709349 3.939458 4.395678 4.983752 5.677553 27 C 2.735114 3.676084 3.738151 4.975235 5.049316 28 H 5.708545 3.879835 3.388977 3.385642 2.146569 29 H 3.047588 2.155215 1.083436 3.388494 2.136008 30 H 2.835048 2.151565 3.385354 1.084760 3.853439 31 H 3.698109 4.706066 5.025582 5.696916 6.202252 32 H 3.028821 4.587496 5.202239 5.563658 6.535104 33 H 3.128760 3.511225 3.235034 4.822650 4.407360 34 H 2.457313 2.734273 3.277382 3.445581 4.281605 35 H 2.471964 3.554224 4.536293 4.006406 5.636845 36 H 5.011451 3.394005 2.142206 3.851576 1.082833 37 H 4.890749 3.397479 3.858770 2.140803 3.385716 38 H 3.698088 4.700994 4.649951 6.026711 5.927820 39 O 4.786164 5.616584 6.932393 5.228748 7.753991 40 H 5.637811 6.351540 7.630310 5.880183 8.372131 41 O 5.829168 6.407032 7.787737 5.670745 8.436219 42 H 5.930003 6.702826 8.088912 6.102287 8.832363 6 7 8 9 10 6 C 0.000000 7 C 1.387571 0.000000 8 O 4.855603 6.056219 0.000000 9 Si 5.377072 6.684832 1.626238 0.000000 10 H 4.619062 5.694481 0.971522 2.260857 0.000000 11 C 4.850344 5.350824 3.672288 5.254983 3.118774 12 C 5.352526 5.502110 4.942106 6.188675 4.019266 13 C 4.515785 5.856991 2.946026 1.857634 3.388662 14 C 4.728601 6.085631 3.792629 2.843777 4.399621 15 C 4.277758 5.474833 3.766342 2.839629 3.881081 16 C 4.736627 5.975060 5.037450 4.143477 5.530831 17 C 4.286804 5.351194 5.018828 4.141852 5.128213 18 C 4.524710 5.615647 5.549809 4.659734 5.838239 19 H 5.310098 6.679857 3.798815 2.961366 4.574897 20 H 4.563213 5.643249 3.751032 2.959774 3.638358 21 H 5.316127 6.493120 5.824021 4.988745 6.390032 22 H 4.582082 5.434260 5.793128 4.985279 5.758473 23 H 4.976066 5.893756 6.601055 5.742668 6.859356 24 H 6.168815 6.423640 5.048324 6.196968 4.103465 25 H 5.212365 5.148063 5.619282 6.725722 4.684941 26 C 6.141378 6.439818 4.871035 6.438576 4.222090 27 C 6.022373 6.056355 5.638608 7.084209 4.828496 28 H 2.146897 1.082543 6.986104 7.501648 6.689174 29 H 3.859354 3.382831 6.002789 7.125711 5.243452 30 H 2.139699 3.381904 2.723417 3.360399 2.546018 31 H 6.753244 6.977087 5.626873 7.236659 5.090304 32 H 6.824299 7.246269 4.766945 6.278830 4.122111 33 H 5.674803 5.506588 6.112572 7.560678 5.349469 34 H 4.406542 4.764310 4.244413 5.778567 3.798635 35 H 5.215531 5.926645 3.088244 4.713760 2.769981 36 H 3.383195 2.146277 7.342096 8.208718 6.769048 37 H 1.082741 2.149041 5.038257 5.298495 4.991246 38 H 7.059469 7.020352 6.529171 7.952556 5.700485 39 O 6.281882 7.475586 2.603956 1.639540 2.754127 40 H 6.820650 8.018914 3.495599 2.255200 3.681042 41 O 6.532584 7.888949 2.619856 1.634042 3.506906 42 H 7.056737 8.381528 2.735303 2.240675 3.625250 11 12 13 14 15 11 C 0.000000 12 C 2.699997 0.000000 13 C 6.075663 6.840945 0.000000 14 C 6.766339 7.861296 1.397865 0.000000 15 C 6.456615 6.693269 1.398188 2.398306 0.000000 16 C 7.691796 8.635386 2.424607 1.387978 2.772133 17 C 7.421193 7.585873 2.426581 2.774850 1.388384 18 C 7.990935 8.513709 2.802118 2.404696 2.403086 19 H 6.820348 8.236439 2.148654 1.083557 3.382855 20 H 6.252677 6.111937 2.153291 3.386110 1.084998 21 H 8.377871 9.508055 3.403032 2.145129 3.854968 22 H 7.927635 7.747692 3.404825 3.857566 2.145922 23 H 8.861863 9.310114 3.885047 3.386417 3.385258 24 H 3.309489 1.091368 7.035752 8.168677 6.877753 25 H 3.566950 1.089721 7.135069 8.158662 6.786654 26 C 1.530092 2.449519 7.414367 8.205785 7.713332 27 C 2.448979 1.531554 7.839917 8.723935 7.870853 28 H 6.380297 6.544191 6.487103 6.552360 6.056228 29 H 3.714434 2.735955 7.116227 7.838913 6.791423 30 H 3.711109 4.569816 3.007128 3.584400 3.162019 31 H 2.179893 3.428046 8.218895 8.898492 8.606613 32 H 2.162331 2.738510 7.474955 8.359304 7.812990 33 H 2.732480 2.165030 8.114285 8.886844 8.112059 34 H 1.091197 3.253175 6.341687 6.861862 6.712963 35 H 1.089215 3.592168 5.730419 6.348186 6.329572 36 H 5.626745 5.143749 7.655886 8.071314 7.188511 37 H 5.619496 6.317457 4.148956 4.087384 3.975577 38 H 3.427344 2.183125 8.794294 9.732168 8.789655 39 O 5.836617 6.143106 2.858314 4.098327 3.220555 40 H 6.771611 6.946164 3.036838 4.218815 3.233197 41 O 6.181642 7.524443 2.780429 3.101745 4.045353 42 H 6.046687 7.556036 3.657702 3.972368 4.904257 16 17 18 19 20 16 C 0.000000 17 C 2.403868 0.000000 18 C 1.388779 1.388300 0.000000 19 H 2.141237 3.858346 3.383827 0.000000 20 H 3.857068 2.138485 3.381229 4.285996 0.000000 21 H 1.082841 3.385571 2.146068 2.463969 4.939905 22 H 3.386058 1.082719 2.146368 4.941062 2.459214 23 H 2.146583 2.146046 1.082940 4.277323 4.274268 24 H 9.024783 7.873565 8.894760 8.541162 6.177568 25 H 8.787247 7.528466 8.503643 8.648879 6.167853 26 C 9.157213 8.718588 9.393931 8.267007 7.363449 27 C 9.536277 8.761720 9.556271 8.958744 7.404563 28 H 6.224966 5.700088 5.793325 7.163016 6.321170 29 H 8.231065 7.239070 7.954411 8.328040 6.465811 30 H 4.198573 3.844881 4.315175 4.045467 3.347688 31 H 9.845689 9.583015 10.164768 8.869085 8.330404 32 H 9.412666 8.930817 9.674084 8.391209 7.384964 33 H 9.584186 8.869744 9.579149 9.138501 7.733914 34 H 7.655676 7.523220 7.963422 6.909182 6.632868 35 H 7.394472 7.379485 7.861351 6.254380 6.214110 36 H 8.061558 7.176289 7.629467 8.650596 7.110404 37 H 3.878880 3.761926 3.713875 4.686157 4.499308 38 H 10.566257 9.703909 10.555845 9.968112 8.247924 39 O 5.234407 4.579278 5.430525 4.403352 2.822934 40 H 5.235127 4.478134 5.341542 4.595409 2.841688 41 O 4.463339 5.166338 5.335368 2.675487 4.389453 42 H 5.342589 6.070031 6.252172 3.430791 5.158644 21 22 23 24 25 21 H 0.000000 22 H 4.281155 0.000000 23 H 2.472720 2.473304 0.000000 24 H 9.948937 8.017618 9.737743 0.000000 25 H 9.674560 7.547412 9.211740 1.750779 0.000000 26 C 9.877815 9.140023 10.265446 2.861071 3.414807 27 C 10.318672 9.009133 10.351001 2.165602 2.213356 28 H 6.617207 5.709249 5.877427 7.471726 6.129783 29 H 8.967814 7.282103 8.511099 3.761930 2.210631 30 H 4.980079 4.438863 5.154046 5.143726 4.799979 31 H 10.491616 10.045373 11.019549 3.869813 4.300073 32 H 10.176211 9.367526 10.603259 2.719942 3.801539 33 H 10.307842 9.093780 10.298912 3.050786 2.456887 34 H 8.252674 8.028924 8.755310 4.076118 3.902773 35 H 8.036014 8.008101 8.789271 4.002754 4.516915 36 H 8.627033 7.095140 7.895836 6.137502 4.529596 37 H 4.353733 4.163354 4.089026 7.076199 6.224963 38 H 11.370591 9.903761 11.352806 2.422182 2.694955 39 O 6.181198 5.172195 6.475373 5.889468 6.631150 40 H 6.179037 5.008844 6.339162 6.659488 7.356419 41 O 5.046107 6.124839 6.377857 7.523285 8.164393 42 H 5.869234 7.015923 7.295554 7.509574 8.298116 26 27 28 29 30 26 C 0.000000 27 C 1.527299 0.000000 28 H 7.464926 7.059721 0.000000 29 H 4.054803 3.089206 4.273321 0.000000 30 H 5.123924 5.362635 4.276123 4.291264 0.000000 31 H 1.091011 2.187338 7.947681 4.647134 5.868741 32 H 1.093692 2.153618 8.300253 4.877987 5.538102 33 H 2.148835 1.093523 6.440675 2.491071 5.390063 34 H 2.170399 2.824948 5.728011 3.405491 3.691062 35 H 2.198094 3.414142 6.932229 4.723127 3.765785 36 H 6.266334 5.469756 2.473456 2.450868 4.936255 37 H 7.000417 7.006774 2.480349 4.942084 2.454663 38 H 2.187124 1.091217 7.999708 3.859007 6.410806 39 O 6.755699 7.229460 8.337348 7.474230 4.320029 40 H 7.688391 8.100907 8.819348 8.201154 4.980515 41 O 7.362026 8.236967 8.641309 8.491130 4.589432 42 H 7.127122 8.135766 9.181110 8.716901 5.047858 31 32 33 34 35 31 H 0.000000 32 H 1.761011 0.000000 33 H 2.476860 3.049476 0.000000 34 H 2.450341 3.060312 2.668279 0.000000 35 H 2.655357 2.449921 3.786782 1.765706 0.000000 36 H 6.705477 7.171815 4.697477 5.002137 6.486864 37 H 7.593868 7.633480 6.696021 5.190956 5.821596 38 H 2.591954 2.482638 1.762820 3.841854 4.296529 39 O 7.672057 6.407566 7.863019 6.549230 5.424602 40 H 8.619244 7.331949 8.727706 7.460960 6.377301 41 O 8.015839 7.144640 8.717564 6.663201 5.416473 42 H 7.707185 6.828638 8.669616 6.586964 5.173713 36 37 38 39 40 36 H 0.000000 37 H 4.283081 0.000000 38 H 6.228838 8.060094 0.000000 39 O 8.779949 6.335955 7.953602 0.000000 40 H 9.387358 6.781045 8.807071 0.959837 0.000000 41 O 9.518153 6.301302 9.094863 2.748666 3.098226 42 H 9.905663 6.908914 8.945325 3.173007 3.631192 41 42 41 O 0.000000 42 H 0.960251 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3427489 0.1734297 0.1282739 Leave Link 202 at Thu Mar 1 09:11:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1934.2714768771 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028965493 Hartrees. Nuclear repulsion after empirical dispersion term = 1934.2685803278 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3733 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 252 GePol: Fraction of low-weight points (<1% of avg) = 6.75% GePol: Cavity surface area = 417.697 Ang**2 GePol: Cavity volume = 521.355 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158186303 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1934.2527616976 Hartrees. Leave Link 301 at Thu Mar 1 09:11:40 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43146 LenP2D= 92515. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.46D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 09:11:43 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 09:11:43 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000133 -0.000004 0.000112 Rot= 1.000000 -0.000004 0.000003 -0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46434931467 Leave Link 401 at Thu Mar 1 09:11:51 2018, MaxMem= 3087007744 cpu: 95.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 6.34D-15 for 1552 1130. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 6.10D-15 for 2365 1659. E= -1479.02798100422 DIIS: error= 1.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02798100422 IErMin= 1 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.37D-06 MaxDP=3.13D-04 OVMax= 7.72D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.37D-06 CP: 1.00D+00 E= -1479.02800380295 Delta-E= -0.000022798735 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02800380295 IErMin= 2 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=5.19D-05 DE=-2.28D-05 OVMax= 2.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.11D+00 E= -1479.02800483623 Delta-E= -0.000001033278 Rises=F Damp=F DIIS: error= 8.54D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02800483623 IErMin= 3 ErrMin= 8.54D-06 ErrMax= 8.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 4.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.354D+00 0.694D+00 Coeff: -0.483D-01 0.354D+00 0.694D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.28D-07 MaxDP=4.91D-05 DE=-1.03D-06 OVMax= 6.96D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.72D-07 CP: 1.00D+00 1.13D+00 8.81D-01 E= -1479.02800490954 Delta-E= -0.000000073313 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02800490954 IErMin= 4 ErrMin= 4.76D-06 ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-02-0.900D-01 0.343D+00 0.744D+00 Coeff: 0.293D-02-0.900D-01 0.343D+00 0.744D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=1.79D-05 DE=-7.33D-08 OVMax= 2.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.13D+00 1.04D+00 8.77D-01 E= -1479.02800493574 Delta-E= -0.000000026198 Rises=F Damp=F DIIS: error= 8.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02800493574 IErMin= 5 ErrMin= 8.71D-07 ErrMax= 8.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 3.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.372D-01 0.653D-01 0.191D+00 0.779D+00 Coeff: 0.249D-02-0.372D-01 0.653D-01 0.191D+00 0.779D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.32D-08 MaxDP=4.14D-06 DE=-2.62D-08 OVMax= 7.16D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.22D-08 CP: 1.00D+00 1.13D+00 1.06D+00 9.12D-01 1.02D+00 E= -1479.02800493636 Delta-E= -0.000000000614 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02800493636 IErMin= 6 ErrMin= 3.01D-07 ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 4.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-03-0.483D-02-0.124D-01-0.876D-02 0.319D+00 0.707D+00 Coeff: 0.680D-03-0.483D-02-0.124D-01-0.876D-02 0.319D+00 0.707D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.49D-06 DE=-6.14D-10 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.13D+00 1.07D+00 9.25D-01 1.11D+00 CP: 9.10D-01 E= -1479.02800493643 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 9.95D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02800493643 IErMin= 7 ErrMin= 9.95D-08 ErrMax= 9.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-04 0.360D-02-0.142D-01-0.312D-01 0.108D-01 0.272D+00 Coeff-Com: 0.759D+00 Coeff: -0.944D-04 0.360D-02-0.142D-01-0.312D-01 0.108D-01 0.272D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.24D-09 MaxDP=6.38D-07 DE=-7.14D-11 OVMax= 1.62D-06 Error on total polarization charges = 0.00902 SCF Done: E(RM062X) = -1479.02800494 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0035 KE= 1.473804199335D+03 PE=-7.348230846446D+03 EE= 2.461145880477D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 09:24:22 2018, MaxMem= 3087007744 cpu: 8943.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 09:24:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60653273D+02 Leave Link 801 at Thu Mar 1 09:24:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 09:24:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 09:24:22 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 09:24:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 09:24:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43146 LenP2D= 92515. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 09:24:45 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 09:24:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 09:28:49 2018, MaxMem= 3087007744 cpu: 2926.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.08703786D-01-4.08492255D-02 2.98051962D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000200230 -0.000207923 -0.000086838 2 6 -0.000000928 -0.000023650 -0.000027095 3 6 0.000055081 -0.000036256 -0.000099888 4 6 0.000044103 -0.000017271 0.000055553 5 6 0.000146521 -0.000066686 -0.000096307 6 6 0.000135809 -0.000038756 0.000063327 7 6 0.000186749 -0.000072629 -0.000014794 8 8 -0.000259174 0.000083024 -0.000234806 9 14 -0.000466945 0.000193844 -0.000216754 10 1 -0.000082458 -0.000022931 -0.000009596 11 6 0.000167804 -0.000105544 0.000078226 12 6 -0.000094784 0.000091437 0.000020370 13 6 -0.000076127 0.000041692 -0.000053060 14 6 -0.000097027 0.000074308 -0.000035239 15 6 0.000062978 -0.000065290 -0.000031915 16 6 0.000039144 0.000015409 0.000004365 17 6 0.000200525 -0.000127696 0.000007949 18 6 0.000182167 -0.000098943 0.000028767 19 1 -0.000013254 0.000017712 -0.000000979 20 1 0.000005917 -0.000008326 -0.000003902 21 1 0.000002504 0.000003959 0.000001442 22 1 0.000022421 -0.000022635 -0.000001315 23 1 0.000023742 -0.000013976 0.000000069 24 1 -0.000008981 -0.000012018 -0.000010861 25 1 -0.000024138 0.000035682 -0.000006112 26 6 0.000353578 -0.000053025 0.000375541 27 6 0.000136448 0.000152022 0.000381592 28 1 0.000020851 -0.000007533 -0.000002134 29 1 -0.000000754 -0.000001331 -0.000012226 30 1 0.000001171 -0.000000321 0.000009950 31 1 0.000070074 -0.000071102 0.000051678 32 1 0.000031221 -0.000009961 -0.000049988 33 1 0.000002966 0.000030687 0.000042624 34 1 0.000000570 0.000001230 0.000002929 35 1 0.000036547 -0.000013280 0.000001277 36 1 0.000014338 -0.000006489 -0.000013094 37 1 0.000014574 -0.000002975 0.000010060 38 1 0.000024647 0.000013454 0.000036413 39 8 -0.000291554 0.000137523 -0.000102847 40 1 -0.000011058 0.000001657 -0.000002553 41 8 -0.000328625 0.000210471 -0.000036974 42 1 -0.000026410 0.000002437 -0.000022856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466945 RMS 0.000112903 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 09:28:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 300 Point Number: 96 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.059079 -0.381513 -1.077566 2 6 2.051286 -0.506776 0.750573 3 6 3.187786 -0.612757 1.550920 4 6 0.798361 -0.497622 1.366305 5 6 3.072978 -0.702657 2.931577 6 6 0.681769 -0.600441 2.745201 7 6 1.820683 -0.697924 3.531792 8 8 -1.092636 -0.464207 -1.772521 9 14 -2.328875 0.569458 -1.553666 10 1 -0.185265 -0.117092 -1.765936 11 6 2.152115 -2.175245 -1.600361 12 6 3.827832 -0.058755 -1.551123 13 6 -2.694908 1.007128 0.214177 14 6 -3.612465 0.267535 0.965919 15 6 -2.048658 2.081074 0.833799 16 6 -3.879425 0.592345 2.288687 17 6 -2.312361 2.410428 2.156522 18 6 -3.231496 1.666725 2.884172 19 1 -4.132080 -0.563607 0.504077 20 1 -1.327282 2.669181 0.276153 21 1 -4.597829 0.012083 2.854140 22 1 -1.803522 3.246997 2.618600 23 1 -3.443545 1.924654 3.914350 24 1 3.803484 0.565248 -2.446171 25 1 4.352473 0.511025 -0.784576 26 6 3.372382 -2.262210 -2.519364 27 6 4.464411 -1.414826 -1.869707 28 1 1.734734 -0.767460 4.608675 29 1 4.174169 -0.625849 1.102913 30 1 -0.097908 -0.406454 0.762076 31 1 3.686188 -3.296373 -2.668829 32 1 3.128230 -1.848737 -3.502010 33 1 4.790932 -1.901009 -0.946233 34 1 2.289585 -2.801315 -0.717269 35 1 1.227398 -2.477619 -2.090113 36 1 3.965399 -0.779355 3.540043 37 1 -0.300137 -0.591454 3.201389 38 1 5.339577 -1.306381 -2.512420 39 8 -1.926110 1.926611 -2.380715 40 1 -2.507480 2.686956 -2.308805 41 8 -3.675410 -0.175343 -2.103400 42 1 -3.580024 -0.735268 -2.877652 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11148 NET REACTION COORDINATE UP TO THIS POINT = 10.68045 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. Point Number 97 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 09:28:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.057975 -0.382560 -1.078028 2 6 0 2.051283 -0.507129 0.750209 3 6 0 3.188517 -0.613240 1.549543 4 6 0 0.798953 -0.497921 1.367076 5 6 0 3.075003 -0.703540 2.930248 6 6 0 0.683640 -0.601012 2.746084 7 6 0 1.823243 -0.698916 3.531594 8 8 0 -1.095955 -0.463512 -1.774971 9 14 0 -2.331622 0.570629 -1.554937 10 1 0 -0.188407 -0.117424 -1.767560 11 6 0 2.154527 -2.176604 -1.599420 12 6 0 3.826397 -0.057232 -1.550895 13 6 0 -2.695980 1.007640 0.213409 14 6 0 -3.613761 0.268578 0.965394 15 6 0 -2.047723 2.080189 0.833340 16 6 0 -3.878927 0.592492 2.288735 17 6 0 -2.309597 2.408615 2.156647 18 6 0 -3.228929 1.665412 2.884564 19 1 0 -4.134878 -0.561481 0.503325 20 1 0 -1.326160 2.667880 0.275497 21 1 0 -4.597505 0.012639 2.854383 22 1 0 -1.799182 3.244064 2.618984 23 1 0 -3.439549 1.922626 3.915201 24 1 0 3.801575 0.563811 -2.448007 25 1 0 4.348741 0.516277 -0.785506 26 6 0 3.377568 -2.263837 -2.514826 27 6 0 4.466392 -1.412731 -1.864590 28 1 0 1.738251 -0.768791 4.608527 29 1 0 4.174509 -0.626077 1.100697 30 1 0 -0.097869 -0.406529 0.763683 31 1 0 3.693928 -3.298160 -2.659934 32 1 0 3.135540 -1.854016 -3.499823 33 1 0 4.791650 -1.896125 -0.939222 34 1 0 2.289933 -2.801660 -0.715332 35 1 0 1.231507 -2.480343 -2.091459 36 1 0 3.967974 -0.780438 3.537876 37 1 0 -0.297834 -0.592021 3.203195 38 1 0 5.342885 -1.304212 -2.505514 39 8 0 -1.929072 1.927967 -2.381789 40 1 0 -2.510197 2.688411 -2.309144 41 8 0 -3.678893 -0.173310 -2.103961 42 1 0 -3.584554 -0.732821 -2.878686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832488 0.000000 3 C 2.869750 1.394093 0.000000 4 C 2.752631 1.396044 2.399293 0.000000 5 C 4.147729 2.416434 1.388304 2.768789 0.000000 6 C 4.069441 2.421318 2.776017 1.387656 2.400635 7 C 4.626423 2.797299 2.408286 2.403062 1.388719 8 O 3.231030 4.035288 5.425082 3.669376 6.292344 9 Si 4.517142 5.068049 6.442925 4.413668 7.139467 10 H 2.364737 3.392233 4.759477 3.308414 5.750024 11 C 1.870766 2.884191 3.664588 3.668194 4.851297 12 C 1.859236 2.940837 3.213837 4.227786 4.589439 13 C 5.118647 5.011904 6.248185 3.976458 6.604059 14 C 6.063674 5.721953 6.884026 4.496767 7.038837 15 C 5.155115 4.847987 5.931755 3.877511 6.195845 16 C 6.894390 6.224436 7.207562 4.890911 7.102702 17 C 6.109785 5.431106 6.303130 4.328333 6.267207 18 C 6.917201 6.095576 6.939608 4.817325 6.734507 19 H 6.394069 6.191324 7.397930 5.009271 7.608714 20 H 4.752849 4.659738 5.724618 3.966100 6.146902 21 H 7.740507 6.993145 7.919373 5.620900 7.706234 22 H 6.457395 5.691208 6.395283 4.724408 6.279980 23 H 7.776180 6.787497 7.480522 5.506077 7.092691 24 H 2.410934 3.799872 4.212089 4.969695 5.573124 25 H 2.478121 2.946879 2.841545 4.273546 4.113051 26 C 2.710151 3.937703 4.390820 4.983660 5.672293 27 C 2.735033 3.672879 3.732084 4.972992 5.042756 28 H 5.708617 3.879829 3.388931 3.385655 2.146575 29 H 3.047271 2.155244 1.083423 3.388474 2.135924 30 H 2.835513 2.151547 3.385356 1.084770 3.853484 31 H 3.698580 4.702894 5.018359 5.695527 6.193970 32 H 3.031736 4.588299 5.199848 5.566447 6.532463 33 H 3.127799 3.506152 3.226419 4.818258 4.397947 34 H 2.457112 2.733063 3.275102 3.444801 4.278866 35 H 2.472000 3.555374 4.535731 4.009808 5.636759 36 H 5.011285 3.394038 2.142191 3.851608 1.082831 37 H 4.891071 3.397454 3.858712 2.140824 3.385700 38 H 3.698351 4.697842 4.643515 6.024481 5.920440 39 O 4.789036 5.619816 6.935619 5.232690 7.757792 40 H 5.640452 6.354385 7.633197 5.883687 8.375620 41 O 5.831636 6.410354 7.791210 5.674908 8.440351 42 H 5.933226 6.706897 8.093083 6.107111 8.837096 6 7 8 9 10 6 C 0.000000 7 C 1.387554 0.000000 8 O 4.860639 6.061086 0.000000 9 Si 5.381759 6.689353 1.626264 0.000000 10 H 4.622479 5.697886 0.971327 2.260973 0.000000 11 C 4.850711 5.349823 3.678469 5.260684 3.123752 12 C 5.351322 5.500552 4.944171 6.189946 4.021097 13 C 4.519296 5.860552 2.945848 1.857628 3.387909 14 C 4.732303 6.089535 3.792744 2.843798 4.398987 15 C 4.278758 5.476164 3.765576 2.839584 3.879593 16 C 4.738210 5.977221 5.037239 4.143482 5.529687 17 C 4.285412 5.350476 5.017935 4.141804 5.126376 18 C 4.523721 5.615438 5.549159 4.659708 5.836569 19 H 5.315040 6.684947 3.799380 2.961393 4.574794 20 H 4.563852 5.644131 3.750071 2.959714 3.636824 21 H 5.317780 6.495455 5.823959 4.988756 6.389008 22 H 4.578774 5.431566 5.792019 4.985215 5.756385 23 H 4.973556 5.892081 6.600314 5.742630 6.857514 24 H 6.169029 6.423699 5.049176 6.197881 4.104516 25 H 5.210895 5.147056 5.619941 6.724747 4.685266 26 C 6.139985 6.436155 4.878623 6.445962 4.228672 27 C 6.018839 6.050997 5.643470 7.088201 4.832638 28 H 2.146870 1.082540 6.991064 7.506411 6.692591 29 H 3.859287 3.382752 6.006137 7.128411 5.246014 30 H 2.139742 3.381936 2.728404 3.364593 2.549308 31 H 6.749924 6.970692 5.635723 7.245398 5.097640 32 H 6.825920 7.245495 4.776418 6.288986 4.130994 33 H 5.668734 5.498449 6.116760 7.563398 5.352653 34 H 4.405046 4.761902 4.249001 5.782390 3.801904 35 H 5.218608 5.928099 3.095941 4.721459 2.775689 36 H 3.383191 2.146289 7.346440 8.212615 6.772204 37 H 1.082738 2.149009 5.043377 5.303571 4.994559 38 H 7.055660 7.014338 6.534458 7.957179 5.705106 39 O 6.286261 7.479871 2.604127 1.639542 2.755144 40 H 6.824678 8.022899 3.495717 2.255154 3.681947 41 O 6.537397 7.893621 2.619927 1.634017 3.507105 42 H 7.062074 8.386722 2.735660 2.240788 3.625896 11 12 13 14 15 11 C 0.000000 12 C 2.699860 0.000000 13 C 6.078912 6.840185 0.000000 14 C 6.769810 7.860905 1.397862 0.000000 15 C 6.457360 6.690174 1.398182 2.398301 0.000000 16 C 7.693386 8.633476 2.424601 1.387971 2.772133 17 C 7.420288 7.581339 2.426562 2.774831 1.388375 18 C 7.990544 8.509902 2.802101 2.404673 2.403083 19 H 6.825450 8.237475 2.148632 1.083544 3.382831 20 H 6.252960 6.108255 2.153291 3.386109 1.085000 21 H 8.379682 9.506497 3.403024 2.145119 3.854966 22 H 7.925300 7.741678 3.404795 3.857535 2.145904 23 H 8.860496 9.305483 3.885017 3.386382 3.385243 24 H 3.307982 1.091385 7.035506 8.168579 6.876113 25 H 3.567722 1.089759 7.132135 8.156497 6.780946 26 C 1.530166 2.449432 7.418477 8.209978 7.714567 27 C 2.449191 1.531462 7.840653 8.724935 7.868482 28 H 6.379171 6.542564 6.491162 6.556873 6.058244 29 H 3.711481 2.734174 7.117579 7.840654 6.790546 30 H 3.713584 4.569370 3.008796 3.585799 3.160783 31 H 2.179985 3.427992 8.223560 8.903198 8.607912 32 H 2.162864 2.739350 7.482231 8.366399 7.817959 33 H 2.732938 2.165037 8.113262 8.886194 8.107409 34 H 1.091165 3.254347 6.342921 6.863294 6.711638 35 H 1.089186 3.591258 5.736165 6.354332 6.332949 36 H 5.624027 5.141854 7.658825 8.074702 7.189320 37 H 5.620505 6.316379 4.153172 4.091913 3.977314 38 H 3.427493 2.183116 8.795485 9.733570 8.787674 39 O 5.842549 6.144658 2.858356 4.098217 3.220916 40 H 6.777295 6.947368 3.036903 4.218536 3.234041 41 O 6.188419 7.526536 2.780461 3.101685 4.045579 42 H 6.054591 7.559209 3.657843 3.972481 4.904489 16 17 18 19 20 16 C 0.000000 17 C 2.403861 0.000000 18 C 1.388764 1.388303 0.000000 19 H 2.141227 3.858315 3.383798 0.000000 20 H 3.857069 2.138479 3.381228 4.285975 0.000000 21 H 1.082840 3.385567 2.146059 2.463962 4.939905 22 H 3.386036 1.082706 2.146358 4.941018 2.459201 23 H 2.146556 2.146039 1.082927 4.277284 4.274255 24 H 9.023727 7.870996 8.892572 8.541893 6.175617 25 H 8.783580 7.521348 8.497706 8.648378 6.161137 26 C 9.159122 8.717701 9.393519 8.273095 7.364291 27 C 9.534955 8.757115 9.552350 8.961780 7.401690 28 H 6.227938 5.700237 5.793986 7.168634 6.322695 29 H 8.231291 7.236575 7.952609 8.331083 6.464399 30 H 4.197645 3.841501 4.312147 4.048363 3.346493 31 H 9.847569 9.581704 10.163880 8.876138 8.331366 32 H 9.417831 8.933935 9.677460 8.399692 7.389679 33 H 9.580805 8.862444 9.572647 9.140303 7.728731 34 H 7.655031 7.520034 7.960642 6.912433 6.631269 35 H 7.398982 7.381581 7.864068 6.262030 6.216779 36 H 8.063445 7.175358 7.629182 8.655210 7.110687 37 H 3.881177 3.761153 3.713334 4.691816 4.500647 38 H 10.565232 9.699553 10.552138 9.971598 8.245465 39 O 5.234426 4.579653 5.430749 4.403046 2.823498 40 H 5.235149 4.479042 5.342069 4.594711 2.843015 41 O 4.463434 5.166633 5.335611 2.675171 4.389708 42 H 5.342784 6.070315 6.252442 3.430774 5.158874 21 22 23 24 25 21 H 0.000000 22 H 4.281137 0.000000 23 H 2.472700 2.473293 0.000000 24 H 9.948049 8.014152 9.735023 0.000000 25 H 9.671492 7.538456 9.204994 1.750874 0.000000 26 C 9.879905 9.137380 10.263761 2.860042 3.415078 27 C 10.317684 9.002533 10.345747 2.165427 2.213445 28 H 6.620382 5.707427 5.876567 7.471801 6.128756 29 H 8.968366 7.277923 8.508301 3.761411 2.212034 30 H 4.979302 4.434347 5.150131 5.144140 4.798322 31 H 10.493662 10.042008 11.017054 3.869279 4.300255 32 H 10.181371 9.369189 10.605536 2.719523 3.802323 33 H 10.304904 9.084131 10.290817 3.050896 2.457535 34 H 8.252269 8.024294 8.751438 4.075981 3.905422 35 H 8.040752 8.008881 8.791180 3.999907 4.516901 36 H 8.629227 7.092325 7.894322 6.137222 4.529690 37 H 4.355967 4.160636 4.086658 7.076523 6.223240 38 H 11.369870 9.897293 11.347652 2.422489 2.694612 39 O 6.181142 5.172689 6.475619 5.891148 6.629624 40 H 6.178885 5.010063 6.339762 6.661207 7.354227 41 O 5.046148 6.125191 6.378130 7.524568 8.164359 42 H 5.869400 7.016234 7.295843 7.511434 8.299326 26 27 28 29 30 26 C 0.000000 27 C 1.527326 0.000000 28 H 7.460877 7.053982 0.000000 29 H 4.048380 3.081712 4.273241 0.000000 30 H 5.126097 5.362158 4.276143 4.291269 0.000000 31 H 1.091313 2.187262 7.940586 4.638247 5.870299 32 H 1.093960 2.154039 8.299124 4.873610 5.543251 33 H 2.148807 1.093512 6.432079 2.480959 5.387595 34 H 2.170342 2.826109 5.725415 3.403344 3.691305 35 H 2.198111 3.414051 6.933687 4.721168 3.770912 36 H 6.259733 5.462130 2.473478 2.450781 4.936298 37 H 6.999950 7.003846 2.480292 4.942014 2.454712 38 H 2.187108 1.091238 7.993100 3.850939 6.410561 39 O 6.763826 7.233928 8.341839 7.476934 4.324022 40 H 7.696287 8.104924 8.823589 8.203544 4.983999 41 O 7.371075 8.242520 8.646245 8.494160 4.593638 42 H 7.137754 8.142996 9.186506 8.720661 5.052750 31 32 33 34 35 31 H 0.000000 32 H 1.761466 0.000000 33 H 2.476197 3.049779 0.000000 34 H 2.449325 3.060469 2.669965 0.000000 35 H 2.656220 2.449718 3.787293 1.765570 0.000000 36 H 6.695288 7.167616 4.686961 4.999094 6.485934 37 H 7.591682 7.636173 6.690527 5.189787 5.825633 38 H 2.592052 2.482601 1.762808 3.842866 4.296296 39 O 7.681659 6.419010 7.865926 6.553354 5.432011 40 H 8.628630 7.343412 8.729927 7.464741 6.384650 41 O 8.026972 7.156096 8.722088 6.668088 5.425365 42 H 7.720434 6.841239 8.676151 6.593162 5.183435 36 37 38 39 40 36 H 0.000000 37 H 4.283063 0.000000 38 H 6.219910 8.056940 0.000000 39 O 8.783681 6.340608 7.958872 0.000000 40 H 9.390807 6.785400 8.811952 0.959822 0.000000 41 O 9.522264 6.306567 9.101246 2.748532 3.097967 42 H 9.910359 6.914595 8.953486 3.172904 3.630903 41 42 41 O 0.000000 42 H 0.960287 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3427287 0.1733419 0.1282211 Leave Link 202 at Thu Mar 1 09:28:50 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1934.0735855011 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028958761 Hartrees. Nuclear repulsion after empirical dispersion term = 1934.0706896250 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3737 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 252 GePol: Fraction of low-weight points (<1% of avg) = 6.74% GePol: Cavity surface area = 417.791 Ang**2 GePol: Cavity volume = 521.454 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158192905 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1934.0548703345 Hartrees. Leave Link 301 at Thu Mar 1 09:28:51 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43142 LenP2D= 92501. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.46D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 09:28:53 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 09:28:54 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000133 -0.000010 0.000106 Rot= 1.000000 -0.000003 0.000003 -0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46437976571 Leave Link 401 at Thu Mar 1 09:29:02 2018, MaxMem= 3087007744 cpu: 92.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 8.05D-15 for 1767 198. Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 7.34D-15 for 2367 1659. E= -1479.02801812766 DIIS: error= 1.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02801812766 IErMin= 1 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=3.50D-04 OVMax= 8.25D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.35D-06 CP: 1.00D+00 E= -1479.02804237059 Delta-E= -0.000024242928 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02804237059 IErMin= 2 ErrMin= 3.48D-05 ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.112D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=5.85D-05 DE=-2.42D-05 OVMax= 2.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.12D+00 E= -1479.02804347994 Delta-E= -0.000001109346 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02804347994 IErMin= 3 ErrMin= 7.75D-06 ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-08 BMatP= 4.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-01 0.236D+00 0.800D+00 Coeff: -0.365D-01 0.236D+00 0.800D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=3.41D-05 DE=-1.11D-06 OVMax= 6.25D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.52D-07 CP: 1.00D+00 1.13D+00 1.01D+00 E= -1479.02804353448 Delta-E= -0.000000054547 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02804353448 IErMin= 4 ErrMin= 3.37D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 5.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.772D-01 0.385D+00 0.690D+00 Coeff: 0.200D-02-0.772D-01 0.385D+00 0.690D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=1.17D-05 DE=-5.45D-08 OVMax= 2.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.14D+00 1.14D+00 8.32D-01 E= -1479.02804355676 Delta-E= -0.000000022274 Rises=F Damp=F DIIS: error= 8.62D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02804355676 IErMin= 5 ErrMin= 8.62D-07 ErrMax= 8.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.432D-01 0.109D+00 0.266D+00 0.666D+00 Coeff: 0.267D-02-0.432D-01 0.109D+00 0.266D+00 0.666D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=2.51D-06 DE=-2.23D-08 OVMax= 8.12D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 1.00D+00 1.14D+00 1.16D+00 8.98D-01 9.59D-01 E= -1479.02804355789 Delta-E= -0.000000001135 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02804355789 IErMin= 6 ErrMin= 4.13D-07 ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-03-0.598D-02-0.120D-01 0.442D-02 0.263D+00 0.750D+00 Coeff: 0.754D-03-0.598D-02-0.120D-01 0.442D-02 0.263D+00 0.750D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=1.39D-06 DE=-1.14D-09 OVMax= 4.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.14D+00 1.16D+00 9.08D-01 1.05D+00 CP: 9.94D-01 E= -1479.02804355796 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02804355796 IErMin= 7 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-04 0.320D-02-0.159D-01-0.290D-01 0.350D-02 0.219D+00 Coeff-Com: 0.819D+00 Coeff: -0.739D-04 0.320D-02-0.159D-01-0.290D-01 0.350D-02 0.219D+00 Coeff: 0.819D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.53D-09 MaxDP=6.07D-07 DE=-6.91D-11 OVMax= 1.46D-06 Error on total polarization charges = 0.00902 SCF Done: E(RM062X) = -1479.02804356 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0035 KE= 1.473803557597D+03 PE=-7.347834042636D+03 EE= 2.460947571147D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 09:41:36 2018, MaxMem= 3087007744 cpu: 8982.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 09:41:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60464915D+02 Leave Link 801 at Thu Mar 1 09:41:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 09:41:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 09:41:37 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 09:41:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 09:41:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43142 LenP2D= 92501. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 09:41:59 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 09:41:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 09:46:03 2018, MaxMem= 3087007744 cpu: 2924.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.10165978D-01-4.10034628D-02 2.99564703D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000201909 -0.000189994 -0.000081496 2 6 -0.000000730 -0.000024590 -0.000024886 3 6 0.000051717 -0.000030991 -0.000096004 4 6 0.000041597 -0.000022600 0.000051767 5 6 0.000139914 -0.000057945 -0.000091407 6 6 0.000128625 -0.000041263 0.000062177 7 6 0.000180117 -0.000066934 -0.000014019 8 8 -0.000385020 0.000045698 -0.000235722 9 14 -0.000437997 0.000189447 -0.000207656 10 1 0.000057194 0.000018087 -0.000003014 11 6 0.000181663 -0.000107608 0.000057142 12 6 -0.000100109 0.000120662 0.000012459 13 6 -0.000073857 0.000035769 -0.000053331 14 6 -0.000089060 0.000073338 -0.000038737 15 6 0.000066355 -0.000064039 -0.000034419 16 6 0.000034697 0.000011594 0.000004536 17 6 0.000193075 -0.000127256 0.000009929 18 6 0.000180538 -0.000091774 0.000024977 19 1 -0.000017500 0.000012108 -0.000005247 20 1 0.000006563 -0.000008122 -0.000004060 21 1 0.000002021 0.000003694 0.000001732 22 1 0.000026775 -0.000016550 0.000003329 23 1 0.000023542 -0.000011119 0.000008936 24 1 -0.000010343 -0.000011903 -0.000005582 25 1 -0.000028621 0.000018901 -0.000016133 26 6 0.000389953 -0.000186057 0.000240501 27 6 0.000137529 0.000135877 0.000340016 28 1 0.000020808 -0.000008156 0.000001766 29 1 0.000000202 -0.000000827 -0.000012850 30 1 -0.000000947 -0.000000937 0.000008842 31 1 -0.000006044 0.000111128 0.000047612 32 1 0.000065151 -0.000057818 0.000132024 33 1 0.000003425 0.000027806 0.000037025 34 1 0.000000389 -0.000002137 0.000015648 35 1 0.000019853 -0.000018066 -0.000012330 36 1 0.000016417 -0.000006262 -0.000011232 37 1 0.000013596 -0.000003595 0.000010516 38 1 0.000018617 0.000013859 0.000040820 39 8 -0.000271904 0.000120693 -0.000102007 40 1 -0.000019580 0.000014204 -0.000000602 41 8 -0.000329109 0.000177194 -0.000071564 42 1 -0.000027604 0.000026483 0.000010540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437997 RMS 0.000111653 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 09:46:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 300 Point Number: 97 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.057975 -0.382560 -1.078028 2 6 2.051283 -0.507129 0.750209 3 6 3.188517 -0.613240 1.549543 4 6 0.798953 -0.497921 1.367076 5 6 3.075003 -0.703540 2.930248 6 6 0.683640 -0.601012 2.746084 7 6 1.823243 -0.698916 3.531594 8 8 -1.095955 -0.463512 -1.774971 9 14 -2.331622 0.570629 -1.554937 10 1 -0.188407 -0.117424 -1.767560 11 6 2.154527 -2.176604 -1.599420 12 6 3.826397 -0.057232 -1.550895 13 6 -2.695980 1.007640 0.213409 14 6 -3.613761 0.268578 0.965394 15 6 -2.047723 2.080189 0.833340 16 6 -3.878927 0.592492 2.288735 17 6 -2.309597 2.408615 2.156647 18 6 -3.228929 1.665412 2.884564 19 1 -4.134878 -0.561481 0.503325 20 1 -1.326160 2.667880 0.275497 21 1 -4.597505 0.012639 2.854383 22 1 -1.799182 3.244064 2.618984 23 1 -3.439549 1.922626 3.915201 24 1 3.801575 0.563811 -2.448007 25 1 4.348741 0.516277 -0.785506 26 6 3.377568 -2.263837 -2.514826 27 6 4.466392 -1.412731 -1.864590 28 1 1.738251 -0.768791 4.608527 29 1 4.174509 -0.626077 1.100697 30 1 -0.097869 -0.406529 0.763683 31 1 3.693928 -3.298160 -2.659934 32 1 3.135540 -1.854016 -3.499823 33 1 4.791650 -1.896125 -0.939222 34 1 2.289933 -2.801660 -0.715332 35 1 1.231507 -2.480343 -2.091459 36 1 3.967974 -0.780438 3.537876 37 1 -0.297834 -0.592021 3.203195 38 1 5.342885 -1.304212 -2.505514 39 8 -1.929072 1.927967 -2.381789 40 1 -2.510197 2.688411 -2.309144 41 8 -3.678893 -0.173310 -2.103961 42 1 -3.584554 -0.732821 -2.878686 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11147 NET REACTION COORDINATE UP TO THIS POINT = 10.79192 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. Point Number 98 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 09:46:04 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.056839 -0.383735 -1.078455 2 6 0 2.051270 -0.507458 0.749872 3 6 0 3.189250 -0.613636 1.548176 4 6 0 0.799530 -0.498265 1.367864 5 6 0 3.077047 -0.704326 2.928932 6 6 0 0.685514 -0.601619 2.746992 7 6 0 1.825824 -0.699868 3.531414 8 8 0 -1.099358 -0.462847 -1.777551 9 14 0 -2.334342 0.571805 -1.556249 10 1 0 -0.191081 -0.118224 -1.768306 11 6 0 2.157070 -2.178216 -1.598282 12 6 0 3.824931 -0.055741 -1.550712 13 6 0 -2.697046 1.008144 0.212614 14 6 0 -3.615089 0.269645 0.964836 15 6 0 -2.046740 2.079273 0.832870 16 6 0 -3.878426 0.592666 2.288772 17 6 0 -2.306745 2.406776 2.156786 18 6 0 -3.226290 1.664095 2.884974 19 1 0 -4.137804 -0.559279 0.502502 20 1 0 -1.324958 2.666516 0.274828 21 1 0 -4.597194 0.013244 2.854623 22 1 0 -1.794633 3.241042 2.619422 23 1 0 -3.435368 1.920548 3.916134 24 1 0 3.799643 0.562339 -2.449890 25 1 0 4.344943 0.521420 -0.786447 26 6 0 3.382664 -2.265129 -2.510298 27 6 0 4.468466 -1.410766 -1.859469 28 1 0 1.741818 -0.770124 4.608407 29 1 0 4.174839 -0.626199 1.098465 30 1 0 -0.097874 -0.406718 0.765331 31 1 0 3.700637 -3.298790 -2.653252 32 1 0 3.142266 -1.857170 -3.496003 33 1 0 4.792539 -1.891365 -0.932215 34 1 0 2.290491 -2.802214 -0.713138 35 1 0 1.235760 -2.483411 -2.092722 36 1 0 3.970588 -0.781413 3.535709 37 1 0 -0.295520 -0.592692 3.205043 38 1 0 5.346232 -1.302078 -2.498636 39 8 0 -1.932081 1.929362 -2.382891 40 1 0 -2.512960 2.689929 -2.309321 41 8 0 -3.682441 -0.171221 -2.104568 42 1 0 -3.589121 -0.730304 -2.879690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832517 0.000000 3 C 2.869564 1.394117 0.000000 4 C 2.752893 1.396013 2.399288 0.000000 5 C 4.147620 2.416460 1.388273 2.768840 0.000000 6 C 4.069650 2.421290 2.775969 1.387687 2.400642 7 C 4.626467 2.797288 2.408236 2.403095 1.388727 8 O 3.233662 4.039345 5.429120 3.674325 6.296955 9 Si 4.519271 5.071153 6.446145 4.417765 7.143423 10 H 2.366334 3.394240 4.761421 3.310787 5.752237 11 C 1.870943 2.883826 3.662445 3.669220 4.849163 12 C 1.859236 2.939831 3.212233 4.226933 4.587723 13 C 5.118946 5.013203 6.249990 3.978683 6.606897 14 C 6.064050 5.723436 6.886182 4.498998 7.042086 15 C 5.153536 4.846829 5.931190 3.877006 6.196377 16 C 6.893398 6.224129 7.208030 4.890959 7.104266 17 C 6.106930 5.428118 6.300734 4.325576 6.265810 18 C 6.914754 6.093188 6.937885 4.815045 6.733751 19 H 6.395611 6.194232 7.401494 5.012968 7.613322 20 H 4.750996 4.658186 5.723538 3.965352 6.146909 21 H 7.739693 6.993082 7.920133 5.621097 7.708074 22 H 6.453460 5.686602 6.391025 4.720011 6.276543 23 H 7.773029 6.784072 7.477626 5.502609 7.090563 24 H 2.411070 3.799967 4.211891 4.969991 5.572999 25 H 2.477902 2.946151 2.841556 4.272092 4.112670 26 C 2.710651 3.935826 4.385892 4.983426 5.666987 27 C 2.735091 3.669804 3.726105 4.970858 5.036258 28 H 5.708672 3.879826 3.388888 3.385695 2.146579 29 H 3.046915 2.155264 1.083413 3.388459 2.135852 30 H 2.835994 2.151559 3.385387 1.084787 3.853552 31 H 3.698594 4.700340 5.012341 5.694623 6.187155 32 H 3.032111 4.586878 5.195414 5.567067 6.527870 33 H 3.127042 3.501310 3.217992 4.814064 4.388672 34 H 2.457048 2.731946 3.272794 3.444084 4.276036 35 H 2.472154 3.556653 4.535230 4.013322 5.636709 36 H 5.011097 3.394071 2.142178 3.851666 1.082837 37 H 4.891381 3.397433 3.858662 2.140859 3.385692 38 H 3.698699 4.694784 4.637155 6.022328 5.913121 39 O 4.792020 5.623111 6.938887 5.236720 7.761645 40 H 5.643182 6.357211 7.636034 5.887178 8.379047 41 O 5.834159 6.413761 7.794768 5.679156 8.444584 42 H 5.936449 6.710991 8.097279 6.111941 8.841864 6 7 8 9 10 6 C 0.000000 7 C 1.387544 0.000000 8 O 4.865851 6.066133 0.000000 9 Si 5.386495 6.693911 1.626242 0.000000 10 H 4.624933 5.700285 0.971502 2.261564 0.000000 11 C 4.851036 5.348740 3.684963 5.266608 3.128305 12 C 5.350157 5.499030 4.946293 6.191162 4.022388 13 C 4.522844 5.864135 2.945705 1.857639 3.387124 14 C 4.736071 6.093505 3.792905 2.843850 4.398220 15 C 4.279749 5.477455 3.764864 2.839554 3.877961 16 C 4.739813 5.979403 5.037093 4.143527 5.528269 17 C 4.283969 5.349669 5.017123 4.141800 5.124257 18 C 4.522688 5.615163 5.548591 4.659736 5.834567 19 H 5.320143 6.690211 3.800012 2.961466 4.574682 20 H 4.564460 5.644937 3.749142 2.959648 3.635224 21 H 5.319459 6.497825 5.823964 4.988816 6.387691 22 H 4.575308 5.428647 5.790990 4.985213 5.753973 23 H 4.970904 5.890223 6.599664 5.742678 6.855279 24 H 6.169294 6.423794 5.050075 6.198746 4.105314 25 H 5.209398 5.146011 5.620630 6.723688 4.684945 26 C 6.138484 6.432424 4.886068 6.453105 4.234549 27 C 6.015392 6.045706 5.648533 7.092300 4.836358 28 H 2.146868 1.082547 6.996224 7.511248 6.695039 29 H 3.859228 3.382683 6.009600 7.131070 5.247635 30 H 2.139781 3.381976 2.733563 3.368832 2.551712 31 H 6.747469 6.965588 5.643525 7.252992 5.103391 32 H 6.825469 7.242717 4.784202 6.297284 4.137641 33 H 5.662833 5.490451 6.121251 7.566311 5.355329 34 H 4.403530 4.759411 4.254020 5.786529 3.804653 35 H 5.221756 5.929595 3.103996 4.729458 2.781228 36 H 3.383211 2.146318 7.350956 8.216531 6.774355 37 H 1.082736 2.148977 5.048688 5.308743 4.997022 38 H 7.051918 7.008383 6.539870 7.961830 5.709355 39 O 6.290736 7.484229 2.604328 1.639546 2.757064 40 H 6.828676 8.026826 3.495861 2.255099 3.683686 41 O 6.542317 7.898401 2.619982 1.634048 3.507916 42 H 7.067433 8.391949 2.735903 2.240860 3.627188 11 12 13 14 15 11 C 0.000000 12 C 2.699801 0.000000 13 C 6.082325 6.839397 0.000000 14 C 6.773435 7.860519 1.397863 0.000000 15 C 6.458230 6.687023 1.398189 2.398309 0.000000 16 C 7.695076 8.631557 2.424605 1.387982 2.772133 17 C 7.419456 7.576739 2.426584 2.774858 1.388385 18 C 7.990214 8.506049 2.802121 2.404701 2.403090 19 H 6.830790 8.238591 2.148635 1.083558 3.382846 20 H 6.253359 6.104477 2.153298 3.386118 1.085004 21 H 8.381584 9.504943 3.403028 2.145127 3.854968 22 H 7.922964 7.735522 3.404836 3.857579 2.145934 23 H 8.859121 9.300757 3.885056 3.386435 3.385262 24 H 3.306649 1.091414 7.035243 8.168493 6.874431 25 H 3.568460 1.089784 7.129140 8.154293 6.775154 26 C 1.530166 2.449041 7.422361 8.214024 7.715506 27 C 2.449439 1.531523 7.841506 8.726073 7.866192 28 H 6.377943 6.540982 6.495287 6.561493 6.060274 29 H 3.708449 2.732397 7.118891 7.842409 6.789564 30 H 3.716133 4.568987 3.010486 3.587209 3.159556 31 H 2.179735 3.427595 8.227589 8.907533 8.608656 32 H 2.162180 2.737761 7.487418 8.371634 7.820518 33 H 2.733428 2.165253 8.112440 8.885774 8.102916 34 H 1.091171 3.255633 6.344397 6.864969 6.710487 35 H 1.089232 3.590426 5.742168 6.360716 6.336559 36 H 5.621189 5.139990 7.661776 8.078156 7.190070 37 H 5.621479 6.315350 4.157479 4.096546 3.979117 38 H 3.427683 2.183179 8.796722 9.735051 8.785699 39 O 5.848843 6.146246 2.858401 4.098102 3.221294 40 H 6.783332 6.948601 3.036848 4.218123 3.234752 41 O 6.195503 7.528661 2.780510 3.101635 4.045835 42 H 6.062769 7.562367 3.657915 3.972525 4.904668 16 17 18 19 20 16 C 0.000000 17 C 2.403871 0.000000 18 C 1.388776 1.388307 0.000000 19 H 2.141265 3.858356 3.383848 0.000000 20 H 3.857074 2.138489 3.381238 4.285987 0.000000 21 H 1.082842 3.385577 2.146068 2.464001 4.939911 22 H 3.386063 1.082724 2.146374 4.941077 2.459226 23 H 2.146597 2.146047 1.082946 4.277364 4.274273 24 H 9.022670 7.868379 8.890353 8.542699 6.173588 25 H 8.779855 7.514129 8.491679 8.647907 6.154309 26 C 9.160867 8.716521 9.392872 8.279150 7.364765 27 C 9.533743 8.752566 9.548497 8.965033 7.398866 28 H 6.230975 5.700351 5.794631 7.174460 6.324201 29 H 8.231497 7.233942 7.950709 8.334247 6.462826 30 H 4.196691 3.838099 4.309077 4.051344 3.345310 31 H 9.849326 9.580114 10.162898 8.882841 8.331575 32 H 9.421010 8.934594 9.678568 8.406662 7.391819 33 H 9.577620 8.855269 9.566288 9.142423 7.723666 34 H 7.654555 7.516955 7.957965 6.916033 6.629823 35 H 7.403690 7.383873 7.866966 6.269981 6.219672 36 H 8.065356 7.174322 7.628828 8.660006 7.110863 37 H 3.883534 3.760409 3.712808 4.697658 4.502037 38 H 10.564262 9.695185 10.548439 9.975245 8.242974 39 O 5.234448 4.580061 5.430998 4.402730 2.824087 40 H 5.235023 4.479822 5.342459 4.593889 2.844244 41 O 4.463560 5.166986 5.335915 2.674838 4.389989 42 H 5.342934 6.070572 6.252691 3.430674 5.159051 21 22 23 24 25 21 H 0.000000 22 H 4.281162 0.000000 23 H 2.472742 2.473293 0.000000 24 H 9.947173 8.010575 9.732235 0.000000 25 H 9.668374 7.529322 9.198102 1.751020 0.000000 26 C 9.881878 9.134350 10.261798 2.858687 3.415040 27 C 10.316815 8.995899 10.340496 2.165425 2.213590 28 H 6.623632 5.705436 5.875561 7.471925 6.127707 29 H 8.968922 7.273477 8.505318 3.760880 2.213336 30 H 4.978493 4.429763 5.146124 5.144644 4.796674 31 H 10.495726 10.038351 11.014577 3.867748 4.300476 32 H 10.184701 9.368199 10.605480 2.716711 3.800766 33 H 10.302174 9.074502 10.282784 3.051204 2.458277 34 H 8.252026 8.019672 8.747577 4.076035 3.908029 35 H 8.045674 8.009803 8.793216 3.997206 4.516900 36 H 8.631469 7.089253 7.892624 6.136961 4.529740 37 H 4.358251 4.157861 4.084198 7.076915 6.221506 38 H 11.369221 9.890724 11.342447 2.422883 2.694312 39 O 6.181091 5.173251 6.475930 5.892869 6.628120 40 H 6.178591 5.011210 6.340274 6.662984 7.352035 41 O 5.046224 6.125638 6.378511 7.525885 8.164319 42 H 5.869534 7.016553 7.296156 7.513288 8.300473 26 27 28 29 30 26 C 0.000000 27 C 1.527246 0.000000 28 H 7.456767 7.048295 0.000000 29 H 4.041881 3.074270 4.273172 0.000000 30 H 5.128117 5.361824 4.276186 4.291297 0.000000 31 H 1.090870 2.187301 7.934911 4.630657 5.871923 32 H 1.093542 2.153213 8.296046 4.867302 5.546285 33 H 2.148905 1.093526 6.423595 2.471004 5.385349 34 H 2.170504 2.827327 5.722698 3.401134 3.691688 35 H 2.198002 3.413995 6.935169 4.719225 3.776202 36 H 6.253101 5.454532 2.473504 2.450708 4.936372 37 H 6.999372 7.001007 2.480254 4.941954 2.454760 38 H 2.187053 1.091247 7.986541 3.842929 6.410416 39 O 6.771743 7.238607 8.346437 7.479652 4.328150 40 H 7.703984 8.109154 8.827800 8.205874 4.987519 41 O 7.380026 8.248263 8.651319 8.497251 4.597924 42 H 7.148281 8.150374 9.191959 8.724427 5.057637 31 32 33 34 35 31 H 0.000000 32 H 1.760760 0.000000 33 H 2.476905 3.049193 0.000000 34 H 2.449314 3.059896 2.671682 0.000000 35 H 2.656060 2.448701 3.787871 1.765600 0.000000 36 H 6.686800 7.161588 4.676531 4.995904 6.485006 37 H 7.590248 7.636838 6.685193 5.188602 5.829747 38 H 2.592054 2.482002 1.762813 3.843951 4.296079 39 O 7.689875 6.428517 7.869113 6.557896 5.439851 40 H 8.636656 7.352952 8.732411 7.468907 6.392438 41 O 8.036952 7.166250 8.726890 6.673389 5.434618 42 H 7.732333 6.852827 8.682912 6.599742 5.193475 36 37 38 39 40 36 H 0.000000 37 H 4.283064 0.000000 38 H 6.211023 8.053853 0.000000 39 O 8.787470 6.345399 7.964260 0.000000 40 H 9.394199 6.789760 8.816964 0.959841 0.000000 41 O 9.526485 6.311960 9.107748 2.748394 3.097707 42 H 9.915098 6.920312 8.961733 3.172761 3.630625 41 42 41 O 0.000000 42 H 0.960259 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3427059 0.1732554 0.1281682 Leave Link 202 at Thu Mar 1 09:46:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1933.8796472790 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028952650 Hartrees. Nuclear repulsion after empirical dispersion term = 1933.8767520140 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3741 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 267 GePol: Fraction of low-weight points (<1% of avg) = 7.14% GePol: Cavity surface area = 417.882 Ang**2 GePol: Cavity volume = 521.555 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158194553 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1933.8609325586 Hartrees. Leave Link 301 at Thu Mar 1 09:46:05 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43141 LenP2D= 92497. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.46D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 09:46:07 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 09:46:08 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000131 0.000002 0.000111 Rot= 1.000000 -0.000006 0.000002 -0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46445292864 Leave Link 401 at Thu Mar 1 09:46:16 2018, MaxMem= 3087007744 cpu: 93.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 5.85D-15 for 1816 171. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-14 for 2372 1664. E= -1479.02805688234 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02805688234 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.32D-06 MaxDP=3.26D-04 OVMax= 7.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.31D-06 CP: 1.00D+00 E= -1479.02807963581 Delta-E= -0.000022753471 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02807963581 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=6.15D-05 DE=-2.28D-05 OVMax= 2.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 1.10D+00 E= -1479.02808065676 Delta-E= -0.000001020948 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02808065676 IErMin= 3 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 4.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.413D+00 0.641D+00 Coeff: -0.543D-01 0.413D+00 0.641D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=5.41D-05 DE=-1.02D-06 OVMax= 7.62D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.98D-07 CP: 1.00D+00 1.13D+00 8.31D-01 E= -1479.02808076269 Delta-E= -0.000000105930 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02808076269 IErMin= 4 ErrMin= 4.36D-06 ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.887D-01 0.280D+00 0.806D+00 Coeff: 0.267D-02-0.887D-01 0.280D+00 0.806D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=1.67D-05 DE=-1.06D-07 OVMax= 3.12D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.13D+00 9.91D-01 9.40D-01 E= -1479.02808078811 Delta-E= -0.000000025419 Rises=F Damp=F DIIS: error= 9.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02808078811 IErMin= 5 ErrMin= 9.05D-07 ErrMax= 9.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-10 BMatP= 2.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.420D-01 0.639D-01 0.242D+00 0.734D+00 Coeff: 0.267D-02-0.420D-01 0.639D-01 0.242D+00 0.734D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=4.39D-06 DE=-2.54D-08 OVMax= 6.48D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.50D-08 CP: 1.00D+00 1.13D+00 1.01D+00 9.75D-01 9.92D-01 E= -1479.02808078878 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02808078878 IErMin= 6 ErrMin= 3.14D-07 ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 6.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.761D-03-0.591D-02-0.956D-02-0.639D-02 0.305D+00 0.716D+00 Coeff: 0.761D-03-0.591D-02-0.956D-02-0.639D-02 0.305D+00 0.716D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.60D-06 DE=-6.73D-10 OVMax= 4.65D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.13D+00 1.01D+00 9.88D-01 1.08D+00 CP: 9.24D-01 E= -1479.02808078893 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 9.98D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02808078893 IErMin= 7 ErrMin= 9.98D-08 ErrMax= 9.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-04 0.341D-02-0.115D-01-0.336D-01 0.127D-01 0.252D+00 Coeff-Com: 0.777D+00 Coeff: -0.731D-04 0.341D-02-0.115D-01-0.336D-01 0.127D-01 0.252D+00 Coeff: 0.777D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.64D-09 MaxDP=6.58D-07 DE=-1.46D-10 OVMax= 1.73D-06 Error on total polarization charges = 0.00902 SCF Done: E(RM062X) = -1479.02808079 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0035 KE= 1.473803495348D+03 PE=-7.347445126137D+03 EE= 2.460752617442D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 09:58:48 2018, MaxMem= 3087007744 cpu: 8956.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 09:58:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60289840D+02 Leave Link 801 at Thu Mar 1 09:58:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 09:58:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 09:58:48 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 09:58:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 09:58:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43141 LenP2D= 92497. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 09:59:11 2018, MaxMem= 3087007744 cpu: 266.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 09:59:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 10:03:15 2018, MaxMem= 3087007744 cpu: 2923.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.13463724D-01-4.16352139D-02 3.01645712D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000192453 -0.000216879 -0.000072392 2 6 -0.000004639 -0.000024427 -0.000022544 3 6 0.000049856 -0.000024973 -0.000090094 4 6 0.000038711 -0.000026503 0.000056230 5 6 0.000135860 -0.000051175 -0.000086349 6 6 0.000125407 -0.000043566 0.000062578 7 6 0.000174410 -0.000064757 -0.000009727 8 8 -0.000194472 0.000092440 -0.000226310 9 14 -0.000432295 0.000185237 -0.000206181 10 1 -0.000123160 -0.000035249 -0.000011158 11 6 0.000150446 -0.000097749 0.000084413 12 6 -0.000077219 0.000095949 0.000018962 13 6 -0.000065454 0.000040404 -0.000048753 14 6 -0.000091376 0.000071842 -0.000033911 15 6 0.000065793 -0.000066055 -0.000028316 16 6 0.000038867 0.000017626 0.000001970 17 6 0.000197591 -0.000123336 0.000007813 18 6 0.000174201 -0.000096517 0.000027808 19 1 -0.000010645 0.000018673 0.000000371 20 1 0.000006050 -0.000008337 -0.000003480 21 1 0.000002348 0.000004158 0.000000853 22 1 0.000018965 -0.000024401 -0.000003330 23 1 0.000021871 -0.000014197 -0.000004401 24 1 -0.000005736 -0.000021595 0.000008972 25 1 -0.000032688 0.000014479 -0.000025853 26 6 0.000304415 0.000013683 0.000407814 27 6 0.000131814 0.000158768 0.000373802 28 1 0.000018868 -0.000006178 -0.000002390 29 1 -0.000001266 -0.000000258 -0.000011382 30 1 0.000000892 -0.000001777 0.000008922 31 1 0.000100333 -0.000151148 0.000047610 32 1 0.000010420 0.000013928 -0.000131976 33 1 -0.000001917 0.000037098 0.000020902 34 1 0.000001945 -0.000000012 0.000002193 35 1 0.000038629 -0.000010684 0.000007230 36 1 0.000012661 -0.000004172 -0.000011653 37 1 0.000013365 -0.000003764 0.000009106 38 1 0.000012997 0.000013822 0.000036422 39 8 -0.000272732 0.000134485 -0.000095638 40 1 -0.000008679 0.000000132 -0.000002047 41 8 -0.000307372 0.000194592 -0.000045137 42 1 -0.000024610 0.000010392 -0.000010948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432295 RMS 0.000108962 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 10:03:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 300 Point Number: 98 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.056839 -0.383735 -1.078455 2 6 2.051270 -0.507458 0.749872 3 6 3.189250 -0.613636 1.548176 4 6 0.799530 -0.498265 1.367864 5 6 3.077047 -0.704326 2.928932 6 6 0.685514 -0.601619 2.746992 7 6 1.825824 -0.699868 3.531414 8 8 -1.099358 -0.462847 -1.777551 9 14 -2.334342 0.571805 -1.556249 10 1 -0.191081 -0.118224 -1.768306 11 6 2.157070 -2.178216 -1.598282 12 6 3.824931 -0.055741 -1.550712 13 6 -2.697046 1.008144 0.212614 14 6 -3.615089 0.269645 0.964836 15 6 -2.046740 2.079273 0.832870 16 6 -3.878426 0.592666 2.288772 17 6 -2.306745 2.406776 2.156786 18 6 -3.226290 1.664095 2.884974 19 1 -4.137804 -0.559279 0.502502 20 1 -1.324958 2.666516 0.274828 21 1 -4.597194 0.013244 2.854623 22 1 -1.794633 3.241042 2.619422 23 1 -3.435368 1.920548 3.916134 24 1 3.799643 0.562339 -2.449890 25 1 4.344943 0.521420 -0.786447 26 6 3.382664 -2.265129 -2.510298 27 6 4.468466 -1.410766 -1.859469 28 1 1.741818 -0.770124 4.608407 29 1 4.174839 -0.626199 1.098465 30 1 -0.097874 -0.406718 0.765331 31 1 3.700637 -3.298790 -2.653252 32 1 3.142266 -1.857170 -3.496003 33 1 4.792539 -1.891365 -0.932215 34 1 2.290491 -2.802214 -0.713138 35 1 1.235760 -2.483411 -2.092722 36 1 3.970588 -0.781413 3.535709 37 1 -0.295520 -0.592692 3.205043 38 1 5.346232 -1.302078 -2.498636 39 8 -1.932081 1.929362 -2.382891 40 1 -2.512960 2.689929 -2.309321 41 8 -3.682441 -0.171221 -2.104568 42 1 -3.589121 -0.730304 -2.879690 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11141 NET REACTION COORDINATE UP TO THIS POINT = 10.90332 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. Point Number 99 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 10:03:16 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.055705 -0.384820 -1.078880 2 6 0 2.051207 -0.507859 0.749550 3 6 0 3.189928 -0.613997 1.546847 4 6 0 0.800067 -0.498729 1.368680 5 6 0 3.079037 -0.705040 2.927653 6 6 0 0.687346 -0.602305 2.747921 7 6 0 1.828354 -0.700807 3.531265 8 8 0 -1.102630 -0.462123 -1.780058 9 14 0 -2.337055 0.572991 -1.557525 10 1 0 -0.194346 -0.118424 -1.770246 11 6 0 2.159449 -2.179550 -1.597335 12 6 0 3.823445 -0.054218 -1.550409 13 6 0 -2.698042 1.008642 0.211850 14 6 0 -3.616364 0.270721 0.964290 15 6 0 -2.045688 2.078324 0.832426 16 6 0 -3.877915 0.592835 2.288787 17 6 0 -2.303876 2.404891 2.156912 18 6 0 -3.223671 1.662752 2.885343 19 1 0 -4.140618 -0.557072 0.501718 20 1 0 -1.323672 2.665112 0.274205 21 1 0 -4.596902 0.013858 2.854813 22 1 0 -1.790156 3.237991 2.619813 23 1 0 -3.431334 1.918484 3.916941 24 1 0 3.797796 0.561210 -2.451281 25 1 0 4.341241 0.526156 -0.787219 26 6 0 3.387789 -2.266898 -2.505796 27 6 0 4.470305 -1.408459 -1.854638 28 1 0 1.745318 -0.771361 4.608308 29 1 0 4.175114 -0.626221 1.096286 30 1 0 -0.097895 -0.407085 0.766977 31 1 0 3.708839 -3.301044 -2.643377 32 1 0 3.149568 -1.863484 -3.494555 33 1 0 4.793440 -1.886298 -0.925731 34 1 0 2.290895 -2.802518 -0.711205 35 1 0 1.239817 -2.486154 -2.093900 36 1 0 3.973141 -0.782196 3.533586 37 1 0 -0.293252 -0.593465 3.206897 38 1 0 5.349172 -1.299493 -2.492211 39 8 0 -1.935002 1.930746 -2.383946 40 1 0 -2.515606 2.691427 -2.309588 41 8 0 -3.685908 -0.169135 -2.105132 42 1 0 -3.593662 -0.727733 -2.880749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832570 0.000000 3 C 2.869394 1.394142 0.000000 4 C 2.753208 1.395979 2.399264 0.000000 5 C 4.147536 2.416495 1.388241 2.768875 0.000000 6 C 4.069904 2.421266 2.775903 1.387711 2.400635 7 C 4.626551 2.797290 2.408181 2.403120 1.388731 8 O 3.236157 4.043229 5.432994 3.679150 6.301420 9 Si 4.521377 5.074217 6.449311 4.421854 7.147324 10 H 2.368900 3.397578 4.764663 3.314565 5.755816 11 C 1.870992 2.883424 3.660426 3.670193 4.847199 12 C 1.859177 2.938779 3.210559 4.226048 4.585929 13 C 5.119163 5.014405 6.251669 3.980853 6.609609 14 C 6.064376 5.724829 6.888230 4.501161 7.045233 15 C 5.151854 4.845592 5.930486 3.876479 6.196765 16 C 6.892376 6.223767 7.208421 4.890974 7.105759 17 C 6.103997 5.425083 6.298234 4.322821 6.264301 18 C 6.912266 6.090772 6.936094 4.812767 6.732931 19 H 6.397061 6.196979 7.404894 5.016512 7.617774 20 H 4.749012 4.656555 5.722304 3.964598 6.146752 21 H 7.738867 6.992973 7.920839 5.621264 7.709874 22 H 6.449476 5.682019 6.386729 4.715683 6.273061 23 H 7.769881 6.780691 7.474752 5.499210 7.088477 24 H 2.411086 3.799841 4.211370 4.970105 5.572516 25 H 2.477623 2.945352 2.841361 4.270621 4.112089 26 C 2.711595 3.934202 4.381226 4.983401 5.661899 27 C 2.734945 3.666729 3.720299 4.968705 5.029983 28 H 5.708753 3.879822 3.388836 3.385708 2.146580 29 H 3.046558 2.155276 1.083395 3.388421 2.135767 30 H 2.836490 2.151534 3.385379 1.084795 3.853595 31 H 3.699306 4.696976 5.004744 5.693024 6.178371 32 H 3.036192 4.588740 5.194090 5.570795 6.526233 33 H 3.126193 3.496641 3.209928 4.810062 4.379854 34 H 2.456778 2.730699 3.270578 3.443244 4.273391 35 H 2.472153 3.557698 4.534638 4.016553 5.636586 36 H 5.010919 3.394105 2.142159 3.851697 1.082834 37 H 4.891730 3.397407 3.858592 2.140879 3.385670 38 H 3.698790 4.691723 4.631007 6.020137 5.906083 39 O 4.794871 5.626318 6.942029 5.240721 7.765375 40 H 5.645780 6.359995 7.638786 5.890708 8.382406 41 O 5.836595 6.417043 7.798204 5.683307 8.448705 42 H 5.939669 6.715055 8.101459 6.116775 8.846636 6 7 8 9 10 6 C 0.000000 7 C 1.387527 0.000000 8 O 4.870961 6.071062 0.000000 9 Si 5.391214 6.698431 1.626280 0.000000 10 H 4.628753 5.704078 0.971188 2.261528 0.000000 11 C 4.851395 5.347788 3.691084 5.272249 3.133447 12 C 5.348940 5.497442 4.948267 6.192351 4.024313 13 C 4.526329 5.867622 2.945536 1.857630 3.386365 14 C 4.739771 6.097391 3.793068 2.843862 4.397650 15 C 4.280697 5.478640 3.764080 2.839505 3.876476 16 C 4.741389 5.981536 5.036928 4.143520 5.527234 17 C 4.282514 5.348788 5.016222 4.141738 5.122479 18 C 4.521661 5.614853 5.547960 4.659693 5.833000 19 H 5.325102 6.695330 3.800643 2.961480 4.574636 20 H 4.565028 5.645628 3.748127 2.959586 3.633624 21 H 5.321123 6.500173 5.823961 4.988814 6.386796 22 H 4.571903 5.425724 5.789853 4.985125 5.751933 23 H 4.968351 5.888442 6.598935 5.742611 6.853552 24 H 6.169308 6.423569 5.050934 6.199624 4.106447 25 H 5.207839 5.144836 5.621224 6.722738 4.685443 26 C 6.137166 6.428886 4.893646 6.460497 4.241305 27 C 6.012005 6.040581 5.653204 7.096095 4.840483 28 H 2.146840 1.082541 7.001261 7.516019 6.698849 29 H 3.859145 3.382598 6.012892 7.133665 5.250433 30 H 2.139826 3.382011 2.738596 3.373084 2.555411 31 H 6.743791 6.958711 5.652878 7.262235 5.111388 32 H 6.828002 7.242898 4.794215 6.308052 4.147317 33 H 5.657240 5.482877 6.125504 7.569097 5.358787 34 H 4.402029 4.757067 4.258628 5.790358 3.808196 35 H 5.224686 5.930963 3.111633 4.737097 2.787064 36 H 3.383205 2.146331 7.355319 8.220372 6.777845 37 H 1.082732 2.148941 5.053916 5.313894 5.000740 38 H 7.048239 7.002631 6.544777 7.966048 5.713733 39 O 6.295166 7.488501 2.604485 1.639548 2.757826 40 H 6.832714 8.030742 3.495966 2.255050 3.684345 41 O 6.547146 7.903084 2.620084 1.634023 3.507952 42 H 7.072813 8.397196 2.736294 2.240952 3.627647 11 12 13 14 15 11 C 0.000000 12 C 2.699652 0.000000 13 C 6.085468 6.838495 0.000000 14 C 6.776855 7.860029 1.397859 0.000000 15 C 6.458823 6.683738 1.398178 2.398300 0.000000 16 C 7.696611 8.629545 2.424596 1.387969 2.772133 17 C 7.418404 7.572021 2.426550 2.774824 1.388369 18 C 7.989721 8.502100 2.802090 2.404662 2.403084 19 H 6.835883 8.239562 2.148606 1.083539 3.382812 20 H 6.253442 6.100556 2.153294 3.386114 1.085006 21 H 8.383372 9.503307 3.403016 2.145113 3.854966 22 H 7.920445 7.729288 3.404782 3.857523 2.145897 23 H 8.857650 9.295982 3.885001 3.386370 3.385233 24 H 3.305324 1.091320 7.034797 8.168248 6.872457 25 H 3.568942 1.089681 7.126179 8.152086 6.769441 26 C 1.530278 2.449186 7.426445 8.218222 7.716693 27 C 2.449661 1.531323 7.842062 8.726982 7.863595 28 H 6.376872 6.539319 6.499284 6.566006 6.062154 29 H 3.705581 2.730541 7.120062 7.844046 6.788414 30 H 3.718494 4.568555 3.012177 3.588590 3.158392 31 H 2.180038 3.427768 8.232487 8.912428 8.610075 32 H 2.163256 2.739937 7.495404 8.379377 7.826320 33 H 2.734037 2.165093 8.111539 8.885365 8.098334 34 H 1.091143 3.256704 6.345586 6.866425 6.709051 35 H 1.089176 3.589544 5.747766 6.366741 6.339747 36 H 5.618578 5.138031 7.664575 8.081491 7.190629 37 H 5.622459 6.314264 4.161739 4.101119 3.980904 38 H 3.427774 2.183012 8.797561 9.736211 8.783326 39 O 5.854726 6.147730 2.858437 4.097969 3.221658 40 H 6.788951 6.949712 3.036890 4.217791 3.235579 41 O 6.202243 7.530691 2.780548 3.101558 4.046065 42 H 6.070684 7.565507 3.658046 3.972626 4.904880 16 17 18 19 20 16 C 0.000000 17 C 2.403859 0.000000 18 C 1.388753 1.388310 0.000000 19 H 2.141241 3.858304 3.383796 0.000000 20 H 3.857076 2.138481 3.381237 4.285956 0.000000 21 H 1.082840 3.385568 2.146054 2.463983 4.939911 22 H 3.386025 1.082701 2.146357 4.941002 2.459202 23 H 2.146547 2.146033 1.082921 4.277290 4.274251 24 H 9.021407 7.865430 8.887853 8.543370 6.171232 25 H 8.776148 7.507005 8.485720 8.647351 6.147600 26 C 9.162780 8.715589 9.392439 8.285261 7.365527 27 C 9.532361 8.747782 9.544475 8.968013 7.395682 28 H 6.233936 5.700341 5.795202 7.180129 6.325543 29 H 8.231612 7.231174 7.948719 8.337248 6.461063 30 H 4.195748 3.834773 4.306062 4.054192 3.344212 31 H 9.851263 9.578789 10.161973 8.890163 8.332675 32 H 9.426879 8.938576 9.682747 8.415683 7.397405 33 H 9.574530 8.848100 9.560026 9.144499 7.718435 34 H 7.653926 7.513662 7.955138 6.919362 6.628054 35 H 7.408057 7.385762 7.869498 6.277554 6.222133 36 H 8.067175 7.173123 7.628374 8.664641 7.110818 37 H 3.885877 3.759683 3.712312 4.703355 4.503418 38 H 10.563048 9.690508 10.544506 9.978523 8.240024 39 O 5.234439 4.580423 5.431196 4.402390 2.824675 40 H 5.234981 4.480687 5.342924 4.593131 2.845591 41 O 4.463630 5.167266 5.336132 2.674495 4.390258 42 H 5.343108 6.070824 6.252929 3.430651 5.159263 21 22 23 24 25 21 H 0.000000 22 H 4.281131 0.000000 23 H 2.472704 2.473279 0.000000 24 H 9.946114 8.006644 9.729171 0.000000 25 H 9.665259 7.520368 9.191334 1.750903 0.000000 26 C 9.883990 9.131636 10.260088 2.858194 3.415220 27 C 10.315820 8.989080 10.335162 2.165143 2.213317 28 H 6.626844 5.703384 5.874605 7.471693 6.126506 29 H 8.969414 7.268955 8.502333 3.759999 2.214308 30 H 4.977682 4.425305 5.142214 5.145015 4.795038 31 H 10.497809 10.034894 11.011963 3.868051 4.300316 32 H 10.190518 9.370774 10.608573 2.718043 3.802648 33 H 10.299593 9.064930 10.274958 3.051049 2.458374 34 H 8.251679 8.014886 8.743655 4.075939 3.910213 35 H 8.050286 8.010347 8.794925 3.994671 4.516664 36 H 8.633659 7.086076 7.890937 6.136295 4.529530 37 H 4.360528 4.155170 4.081863 7.077070 6.219729 38 H 11.368374 9.883903 11.337102 2.422944 2.693681 39 O 6.181000 5.173729 6.476136 5.894501 6.626737 40 H 6.178366 5.012385 6.340794 6.664605 7.349991 41 O 5.046231 6.125968 6.378740 7.527221 8.164279 42 H 5.869678 7.016821 7.296397 7.515282 8.301674 26 27 28 29 30 26 C 0.000000 27 C 1.527339 0.000000 28 H 7.452839 7.042805 0.000000 29 H 4.035678 3.067081 4.273087 0.000000 30 H 5.130295 5.361348 4.276208 4.291278 0.000000 31 H 1.091540 2.187194 7.927272 4.621382 5.873392 32 H 1.094138 2.154234 8.295844 4.863989 5.552275 33 H 2.148794 1.093441 6.415584 2.461438 5.383167 34 H 2.170396 2.828544 5.720181 3.399055 3.691807 35 H 2.198070 3.413901 6.936544 4.717267 3.781087 36 H 6.246688 5.447232 2.473528 2.450623 4.936412 37 H 6.998950 6.998201 2.480195 4.941867 2.454815 38 H 2.187025 1.091229 7.980229 3.835234 6.410088 39 O 6.779909 7.242818 8.350913 7.482220 4.332289 40 H 7.711910 8.112891 8.831968 8.208076 4.991128 41 O 7.389068 8.253634 8.656279 8.500217 4.602116 42 H 7.158929 8.157441 9.197422 8.728172 5.062520 31 32 33 34 35 31 H 0.000000 32 H 1.761780 0.000000 33 H 2.475515 3.049868 0.000000 34 H 2.447934 3.060415 2.673614 0.000000 35 H 2.657450 2.448815 3.788493 1.765417 0.000000 36 H 6.676026 7.158367 4.666631 4.992985 6.484068 37 H 7.587716 7.640380 6.680155 5.187413 5.833612 38 H 2.592248 2.482144 1.762679 3.845012 4.295766 39 O 7.700122 6.440689 7.871985 6.562016 5.447257 40 H 8.646667 7.365158 8.734574 7.472665 6.399771 41 O 8.048655 7.178095 8.731494 6.678317 5.443480 42 H 7.746276 6.865700 8.689525 6.606032 5.203239 36 37 38 39 40 36 H 0.000000 37 H 4.283042 0.000000 38 H 6.202523 8.050792 0.000000 39 O 8.791098 6.350158 7.969025 0.000000 40 H 9.397478 6.794188 8.821311 0.959826 0.000000 41 O 9.530584 6.317264 9.113738 2.748256 3.097455 42 H 9.919837 6.926050 8.969512 3.172613 3.630301 41 42 41 O 0.000000 42 H 0.960272 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3426804 0.1731715 0.1281169 Leave Link 202 at Thu Mar 1 10:03:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1933.6838132777 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028945936 Hartrees. Nuclear repulsion after empirical dispersion term = 1933.6809186841 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3735 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.60D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 262 GePol: Fraction of low-weight points (<1% of avg) = 7.01% GePol: Cavity surface area = 417.976 Ang**2 GePol: Cavity volume = 521.654 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158203989 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1933.6650982852 Hartrees. Leave Link 301 at Thu Mar 1 10:03:17 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43142 LenP2D= 92489. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.46D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 10:03:19 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 10:03:20 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000135 -0.000014 0.000105 Rot= 1.000000 -0.000003 0.000002 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46448190484 Leave Link 401 at Thu Mar 1 10:03:28 2018, MaxMem= 3087007744 cpu: 93.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 7.51D-15 for 2643 663. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2181. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 2746 2245. E= -1479.02809011719 DIIS: error= 1.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02809011719 IErMin= 1 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 1.90D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.34D-06 MaxDP=3.63D-04 OVMax= 8.51D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.34D-06 CP: 1.00D+00 E= -1479.02811522612 Delta-E= -0.000025108924 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02811522612 IErMin= 2 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 1.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=7.17D-05 DE=-2.51D-05 OVMax= 2.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.12D+00 E= -1479.02811636507 Delta-E= -0.000001138948 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02811636507 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-08 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.315D+00 0.730D+00 Coeff: -0.452D-01 0.315D+00 0.730D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=4.58D-05 DE=-1.14D-06 OVMax= 8.19D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 1.14D+00 1.01D+00 E= -1479.02811645715 Delta-E= -0.000000092084 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02811645715 IErMin= 4 ErrMin= 3.93D-06 ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 9.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.746D-01 0.276D+00 0.797D+00 Coeff: 0.196D-02-0.746D-01 0.276D+00 0.797D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=1.29D-05 DE=-9.21D-08 OVMax= 3.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.14D+00 1.14D+00 9.54D-01 E= -1479.02811647728 Delta-E= -0.000000020128 Rises=F Damp=F DIIS: error= 9.76D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02811647728 IErMin= 5 ErrMin= 9.76D-07 ErrMax= 9.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.431D-01 0.805D-01 0.316D+00 0.644D+00 Coeff: 0.259D-02-0.431D-01 0.805D-01 0.316D+00 0.644D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=2.38D-06 DE=-2.01D-08 OVMax= 9.47D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.14D+00 1.15D+00 1.01D+00 9.46D-01 E= -1479.02811647846 Delta-E= -0.000000001184 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02811647846 IErMin= 6 ErrMin= 5.40D-07 ErrMax= 5.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.840D-03-0.723D-02-0.927D-02 0.108D-01 0.291D+00 0.714D+00 Coeff: 0.840D-03-0.723D-02-0.927D-02 0.108D-01 0.291D+00 0.714D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=1.36D-06 DE=-1.18D-09 OVMax= 4.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.14D+00 1.16D+00 1.02D+00 1.05D+00 CP: 9.18D-01 E= -1479.02811647852 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02811647852 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-12 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-04 0.309D-02-0.118D-01-0.331D-01 0.372D-02 0.189D+00 Coeff-Com: 0.849D+00 Coeff: -0.693D-04 0.309D-02-0.118D-01-0.331D-01 0.372D-02 0.189D+00 Coeff: 0.849D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.15D-09 MaxDP=7.15D-07 DE=-6.09D-11 OVMax= 1.56D-06 Error on total polarization charges = 0.00902 SCF Done: E(RM062X) = -1479.02811648 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0035 KE= 1.473802897767D+03 PE=-7.347052500619D+03 EE= 2.460556388087D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 10:15:57 2018, MaxMem= 3087007744 cpu: 8925.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 10:15:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60023055D+02 Leave Link 801 at Thu Mar 1 10:15:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 10:15:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 10:15:58 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 10:15:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 10:15:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43142 LenP2D= 92489. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 10:16:21 2018, MaxMem= 3087007744 cpu: 267.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 10:16:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 10:20:25 2018, MaxMem= 3087007744 cpu: 2920.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.14527034D-01-4.15576862D-02 3.03258714D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000197880 -0.000182582 -0.000070538 2 6 -0.000003568 -0.000025751 -0.000020042 3 6 0.000044561 -0.000021180 -0.000087508 4 6 0.000035417 -0.000031845 0.000050451 5 6 0.000129786 -0.000042827 -0.000082418 6 6 0.000117845 -0.000046513 0.000061799 7 6 0.000168306 -0.000058734 -0.000009761 8 8 -0.000426011 0.000026704 -0.000231896 9 14 -0.000405136 0.000181144 -0.000197672 10 1 0.000120573 0.000036434 0.000000734 11 6 0.000186641 -0.000115181 0.000050825 12 6 -0.000132753 0.000080626 0.000009266 13 6 -0.000066516 0.000030463 -0.000052000 14 6 -0.000081670 0.000070949 -0.000040614 15 6 0.000071694 -0.000064416 -0.000033597 16 6 0.000031751 0.000011118 0.000002936 17 6 0.000187735 -0.000125407 0.000011086 18 6 0.000175404 -0.000086499 0.000020821 19 1 -0.000016840 0.000009452 -0.000006252 20 1 0.000006647 -0.000007753 -0.000003416 21 1 0.000001483 0.000003509 0.000001521 22 1 0.000026331 -0.000012720 0.000005148 23 1 0.000021120 -0.000008697 0.000012583 24 1 -0.000015540 0.000014930 -0.000047037 25 1 -0.000003237 0.000056320 0.000029302 26 6 0.000403943 -0.000273948 0.000129243 27 6 0.000113637 0.000108985 0.000264940 28 1 0.000018361 -0.000006819 0.000003170 29 1 0.000001790 -0.000001149 -0.000012232 30 1 -0.000002229 -0.000002527 0.000007214 31 1 -0.000069466 0.000251283 0.000040745 32 1 0.000085467 -0.000090309 0.000262027 33 1 0.000008546 0.000014254 0.000058884 34 1 -0.000000395 -0.000000256 0.000014245 35 1 0.000009115 -0.000018994 -0.000016266 36 1 0.000015066 -0.000003999 -0.000009006 37 1 0.000011595 -0.000004278 0.000009603 38 1 0.000030327 0.000012334 0.000025197 39 8 -0.000252099 0.000115993 -0.000094939 40 1 -0.000017405 0.000013507 -0.000000105 41 8 -0.000307956 0.000174264 -0.000059698 42 1 -0.000024442 0.000020113 0.000003259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426011 RMS 0.000112422 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 10:20:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 300 Point Number: 99 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.055705 -0.384820 -1.078880 2 6 2.051207 -0.507859 0.749550 3 6 3.189928 -0.613997 1.546847 4 6 0.800067 -0.498729 1.368680 5 6 3.079037 -0.705040 2.927653 6 6 0.687346 -0.602305 2.747921 7 6 1.828354 -0.700807 3.531265 8 8 -1.102630 -0.462123 -1.780058 9 14 -2.337055 0.572991 -1.557525 10 1 -0.194346 -0.118424 -1.770246 11 6 2.159449 -2.179550 -1.597335 12 6 3.823445 -0.054218 -1.550409 13 6 -2.698042 1.008642 0.211850 14 6 -3.616364 0.270721 0.964290 15 6 -2.045688 2.078324 0.832426 16 6 -3.877915 0.592835 2.288787 17 6 -2.303876 2.404891 2.156912 18 6 -3.223671 1.662752 2.885343 19 1 -4.140618 -0.557072 0.501718 20 1 -1.323672 2.665112 0.274205 21 1 -4.596902 0.013858 2.854813 22 1 -1.790156 3.237991 2.619813 23 1 -3.431334 1.918484 3.916941 24 1 3.797796 0.561210 -2.451281 25 1 4.341241 0.526156 -0.787219 26 6 3.387789 -2.266898 -2.505796 27 6 4.470305 -1.408459 -1.854638 28 1 1.745318 -0.771361 4.608308 29 1 4.175114 -0.626221 1.096286 30 1 -0.097895 -0.407085 0.766977 31 1 3.708839 -3.301044 -2.643377 32 1 3.149568 -1.863484 -3.494555 33 1 4.793440 -1.886298 -0.925731 34 1 2.290895 -2.802518 -0.711205 35 1 1.239817 -2.486154 -2.093900 36 1 3.973141 -0.782196 3.533586 37 1 -0.293252 -0.593465 3.206897 38 1 5.349172 -1.299493 -2.492211 39 8 -1.935002 1.930746 -2.383946 40 1 -2.515606 2.691427 -2.309588 41 8 -3.685908 -0.169135 -2.105132 42 1 -3.593662 -0.727733 -2.880749 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11133 NET REACTION COORDINATE UP TO THIS POINT = 11.01465 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. Point Number100 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 10:20:25 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.054521 -0.386118 -1.079256 2 6 0 2.051154 -0.508212 0.749257 3 6 0 3.190621 -0.614273 1.545528 4 6 0 0.800587 -0.499223 1.369488 5 6 0 3.081036 -0.705646 2.926388 6 6 0 0.689162 -0.603022 2.748851 7 6 0 1.830883 -0.701687 3.531121 8 8 0 -1.106005 -0.461455 -1.782732 9 14 0 -2.339688 0.574182 -1.558847 10 1 0 -0.196775 -0.119412 -1.770672 11 6 0 2.162063 -2.181337 -1.596049 12 6 0 3.821838 -0.052726 -1.550476 13 6 0 -2.699037 1.009131 0.211052 14 6 0 -3.617680 0.271818 0.963699 15 6 0 -2.044598 2.077355 0.831974 16 6 0 -3.877418 0.593040 2.288789 17 6 0 -2.300929 2.402999 2.157065 18 6 0 -3.220989 1.661423 2.885743 19 1 0 -4.143581 -0.554794 0.500835 20 1 0 -1.322311 2.663650 0.273576 21 1 0 -4.596635 0.014527 2.855000 22 1 0 -1.785438 3.234857 2.620298 23 1 0 -3.427081 1.916370 3.917883 24 1 0 3.795327 0.559341 -2.453914 25 1 0 4.337231 0.532123 -0.788634 26 6 0 3.392750 -2.267896 -2.501320 27 6 0 4.472400 -1.406635 -1.849521 28 1 0 1.748842 -0.772587 4.608227 29 1 0 4.175394 -0.626181 1.094063 30 1 0 -0.097966 -0.407573 0.768636 31 1 0 3.714716 -3.300799 -2.638247 32 1 0 3.155857 -1.865117 -3.489663 33 1 0 4.794180 -1.881579 -0.918494 34 1 0 2.291688 -2.803250 -0.708915 35 1 0 1.244130 -2.489473 -2.094970 36 1 0 3.975714 -0.782872 3.531479 37 1 0 -0.290996 -0.594352 3.208765 38 1 0 5.352661 -1.297580 -2.485278 39 8 0 -1.937953 1.932188 -2.385024 40 1 0 -2.518333 2.692970 -2.309709 41 8 0 -3.689395 -0.167015 -2.105718 42 1 0 -3.598263 -0.725052 -2.881861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832588 0.000000 3 C 2.869193 1.394160 0.000000 4 C 2.753451 1.395953 2.399269 0.000000 5 C 4.147411 2.416514 1.388212 2.768935 0.000000 6 C 4.070093 2.421237 2.775863 1.387743 2.400649 7 C 4.626573 2.797270 2.408134 2.403156 1.388741 8 O 3.238746 4.047320 5.437063 3.684156 6.306089 9 Si 4.523412 5.077244 6.452433 4.425909 7.151192 10 H 2.370131 3.399175 4.766185 3.316563 5.757612 11 C 1.871216 2.883072 3.658295 3.671176 4.845061 12 C 1.859196 2.937952 3.209207 4.225341 4.584474 13 C 5.119368 5.015606 6.253346 3.983023 6.612319 14 C 6.064686 5.726265 6.890330 4.503360 7.048432 15 C 5.150172 4.844294 5.929717 3.875920 6.197079 16 C 6.891326 6.223413 7.208829 4.891000 7.107264 17 C 6.101056 5.421964 6.295636 4.320020 6.262674 18 C 6.909750 6.088299 6.934243 4.810457 6.732028 19 H 6.398563 6.199889 7.408471 5.020203 7.622412 20 H 4.747024 4.654809 5.720944 3.963772 6.146466 21 H 7.738008 6.992890 7.921583 5.621449 7.711704 22 H 6.445421 5.677218 6.382171 4.711200 6.269276 23 H 7.766647 6.777156 7.471694 5.495688 7.086157 24 H 2.411221 3.800279 4.211719 4.970657 5.572976 25 H 2.477578 2.945089 2.842050 4.269545 4.112357 26 C 2.711865 3.932254 4.376334 4.983038 5.656661 27 C 2.735124 3.663774 3.714451 4.966651 5.023603 28 H 5.708788 3.879812 3.388793 3.385756 2.146580 29 H 3.046153 2.155274 1.083392 3.388407 2.135731 30 H 2.836964 2.151562 3.385423 1.084813 3.853673 31 H 3.698928 4.694802 4.999607 5.692356 6.172645 32 H 3.034870 4.585848 5.188349 5.569947 6.520405 33 H 3.125377 3.491664 3.201385 4.805679 4.370446 34 H 2.456813 2.729711 3.268365 3.442627 4.270649 35 H 2.472349 3.558976 4.534140 4.019987 5.636516 36 H 5.010716 3.394131 2.142148 3.851765 1.082841 37 H 4.892028 3.397391 3.858551 2.140921 3.385665 38 H 3.699377 4.688845 4.624794 6.018137 5.898881 39 O 4.797856 5.629587 6.945213 5.244781 7.769139 40 H 5.648521 6.362786 7.641523 5.894219 8.385717 41 O 5.839023 6.420373 7.801683 5.687473 8.452866 42 H 5.942914 6.719223 8.105739 6.121671 8.851508 6 7 8 9 10 6 C 0.000000 7 C 1.387519 0.000000 8 O 4.876260 6.076187 0.000000 9 Si 5.395925 6.702931 1.626236 0.000000 10 H 4.630858 5.706089 0.971513 2.262304 0.000000 11 C 4.851667 5.346673 3.697717 5.278260 3.137857 12 C 5.347962 5.496151 4.950216 6.193342 4.025194 13 C 4.529829 5.871110 2.945428 1.857647 3.385580 14 C 4.743522 6.101329 3.793295 2.843928 4.396867 15 C 4.281621 5.479765 3.763402 2.839477 3.874790 16 C 4.742981 5.983678 5.036861 4.143582 5.525752 17 C 4.281006 5.347801 5.015470 4.141748 5.120267 18 C 4.520590 5.614465 5.547470 4.659739 5.830904 19 H 5.330226 6.700629 3.801350 2.961572 4.574558 20 H 4.565540 5.646214 3.747195 2.959511 3.631971 21 H 5.322808 6.502545 5.824055 4.988895 6.385417 22 H 4.568313 5.422523 5.788871 4.985142 5.749399 23 H 4.965624 5.886424 6.598367 5.742688 6.851200 24 H 6.169937 6.424164 5.051293 6.199981 4.106629 25 H 5.206799 5.144351 5.621765 6.721327 4.684667 26 C 6.135593 6.425168 4.900856 6.467341 4.246707 27 C 6.008636 6.035385 5.658306 7.100188 4.844002 28 H 2.146848 1.082550 7.006519 7.520816 6.700926 29 H 3.859103 3.382556 6.016332 7.136182 5.251608 30 H 2.139865 3.382053 2.743815 3.377327 2.557515 31 H 6.741870 6.954518 5.659782 7.268865 5.116022 32 H 6.826165 7.238821 4.800765 6.315001 4.152416 33 H 5.651133 5.474700 6.129913 7.571848 5.361070 34 H 4.400596 4.754662 4.263966 5.794746 3.810875 35 H 5.227743 5.932400 3.119853 4.745225 2.792592 36 H 3.383234 2.146366 7.359891 8.224190 6.779575 37 H 1.082731 2.148908 5.059342 5.319092 5.002923 38 H 7.044625 6.996790 6.550346 7.970821 5.717953 39 O 6.299658 7.492810 2.604692 1.639554 2.760107 40 H 6.836711 8.034592 3.496108 2.254988 3.686419 41 O 6.551999 7.907799 2.620099 1.634059 3.508976 42 H 7.078264 8.402531 2.736590 2.241068 3.629279 11 12 13 14 15 11 C 0.000000 12 C 2.699614 0.000000 13 C 6.088923 6.837568 0.000000 14 C 6.780539 7.859570 1.397861 0.000000 15 C 6.459702 6.680448 1.398190 2.398312 0.000000 16 C 7.698341 8.627602 2.424604 1.387987 2.772134 17 C 7.417566 7.567346 2.426587 2.774867 1.388386 18 C 7.989400 8.498221 2.802123 2.404707 2.403094 19 H 6.841324 8.240622 2.148615 1.083560 3.382837 20 H 6.253820 6.096568 2.153304 3.386126 1.085012 21 H 8.385324 9.501760 3.403025 2.145127 3.854969 22 H 7.918049 7.723025 3.404848 3.857594 2.145945 23 H 8.856251 9.291239 3.885065 3.386455 3.385263 24 H 3.303756 1.091573 7.034281 8.167951 6.870673 25 H 3.570174 1.089992 7.122918 8.149787 6.763272 26 C 1.530229 2.448510 7.430056 8.222082 7.717306 27 C 2.449912 1.531576 7.842920 8.728162 7.861289 28 H 6.375607 6.537976 6.503330 6.570611 6.064029 29 H 3.702528 2.729000 7.121219 7.845725 6.787201 30 H 3.720982 4.568267 3.013888 3.589988 3.157254 31 H 2.179474 3.427054 8.235911 8.916370 8.610266 32 H 2.161804 2.736555 7.499091 8.383301 7.827155 33 H 2.734406 2.165537 8.110510 8.884771 8.093589 34 H 1.091140 3.258062 6.347277 6.868357 6.708057 35 H 1.089253 3.588703 5.753828 6.373177 6.343395 36 H 5.615743 5.136443 7.667386 8.084893 7.191132 37 H 5.623367 6.313410 4.166066 4.105776 3.982747 38 H 3.428071 2.183331 8.798917 9.737837 8.781446 39 O 5.861203 6.149110 2.858477 4.097836 3.222037 40 H 6.795166 6.950759 3.036808 4.217315 3.236291 41 O 6.209413 7.532594 2.780566 3.101457 4.046305 42 H 6.079099 7.568522 3.658156 3.972715 4.905092 16 17 18 19 20 16 C 0.000000 17 C 2.403876 0.000000 18 C 1.388775 1.388314 0.000000 19 H 2.141295 3.858368 3.383870 0.000000 20 H 3.857082 2.138496 3.381251 4.285977 0.000000 21 H 1.082842 3.385584 2.146069 2.464037 4.939920 22 H 3.386071 1.082730 2.146383 4.941095 2.459242 23 H 2.146615 2.146044 1.082952 4.277410 4.274279 24 H 9.020276 7.862858 8.885675 8.543893 6.169079 25 H 8.772382 7.499498 8.479567 8.646866 6.140204 26 C 9.164357 8.714114 9.391568 8.291197 7.365595 27 C 9.531199 8.743227 9.540647 8.971340 7.392796 28 H 6.236949 5.700280 5.795739 7.186011 6.326841 29 H 8.231746 7.228324 7.946681 8.340405 6.459176 30 H 4.194800 3.831461 4.303041 4.057141 3.343130 31 H 9.852825 9.576864 10.160813 8.896472 8.332167 32 H 9.428679 8.937497 9.682275 8.421569 7.397681 33 H 9.571155 8.840658 9.553430 9.146498 7.713080 34 H 7.653684 7.510726 7.952640 6.923276 6.626710 35 H 7.412792 7.388067 7.872404 6.285589 6.225055 36 H 8.069020 7.171822 7.627850 8.669473 7.110662 37 H 3.888274 3.758991 3.711836 4.709231 4.504834 38 H 10.562221 9.686231 10.540922 9.982345 8.237589 39 O 5.234440 4.580828 5.431434 4.402052 2.825279 40 H 5.234788 4.481453 5.343270 4.592229 2.846874 41 O 4.463712 5.167603 5.336410 2.674094 4.390534 42 H 5.343305 6.071124 6.253227 3.430597 5.159461 21 22 23 24 25 21 H 0.000000 22 H 4.281172 0.000000 23 H 2.472769 2.473282 0.000000 24 H 9.945171 8.003184 9.726485 0.000000 25 H 9.662191 7.510836 9.184333 1.751445 0.000000 26 C 9.885843 9.128247 10.257892 2.856149 3.415472 27 C 10.315019 8.982386 10.329913 2.165359 2.214167 28 H 6.630116 5.701106 5.873436 7.472347 6.126020 29 H 8.969944 7.264195 8.499185 3.760061 2.216395 30 H 4.976857 4.420804 5.138236 5.145628 4.793650 31 H 10.499796 10.030892 11.009403 3.865380 4.301150 32 H 10.192593 9.367911 10.606906 2.712875 3.799732 33 H 10.296693 9.054962 10.266649 3.051773 2.460005 34 H 8.251688 8.010328 8.739931 4.075902 3.913479 35 H 8.055232 8.011242 8.796935 3.991581 4.517060 36 H 8.635892 7.082603 7.889017 6.136693 4.530262 37 H 4.362844 4.152408 4.079412 7.077781 6.218410 38 H 11.367880 9.877365 11.331982 2.423722 2.693977 39 O 6.180928 5.174307 6.476449 5.895757 6.624694 40 H 6.177995 5.013557 6.341280 6.665993 7.347223 41 O 5.046262 6.126419 6.379112 7.527941 8.163958 42 H 5.869864 7.017191 7.296776 7.516514 8.302660 26 27 28 29 30 26 C 0.000000 27 C 1.527174 0.000000 28 H 7.448761 7.037208 0.000000 29 H 4.029211 3.059740 4.273047 0.000000 30 H 5.132106 5.361074 4.276260 4.291305 0.000000 31 H 1.090551 2.187244 7.922620 4.614753 5.874875 32 H 1.093239 2.152570 8.291510 4.856435 5.553819 33 H 2.149090 1.093584 6.406917 2.451389 5.380724 34 H 2.170636 2.829668 5.717541 3.396867 3.692272 35 H 2.197904 3.413871 6.937960 4.715305 3.786261 36 H 6.240177 5.439755 2.473550 2.450595 4.936498 37 H 6.998272 6.995428 2.480162 4.941823 2.454868 38 H 2.187012 1.091302 7.973766 3.827325 6.410102 39 O 6.787535 7.247561 8.355467 7.484806 4.336543 40 H 7.719314 8.117197 8.836103 8.210263 4.994772 41 O 7.397768 8.259370 8.661304 8.503195 4.606315 42 H 7.169341 8.164919 9.203001 8.731981 5.067446 31 32 33 34 35 31 H 0.000000 32 H 1.760232 0.000000 33 H 2.477293 3.048817 0.000000 34 H 2.448446 3.059321 2.675045 0.000000 35 H 2.656538 2.447384 3.788995 1.765498 0.000000 36 H 6.668853 7.151213 4.656103 4.989870 6.483129 37 H 7.586708 7.639671 6.674596 5.186300 5.837612 38 H 2.592133 2.481297 1.762887 3.846045 4.295693 39 O 7.707201 6.448772 7.875097 6.566855 5.455353 40 H 8.653560 7.373254 8.736980 7.477118 6.407805 41 O 8.057608 7.187233 8.736147 6.683872 5.452852 42 H 7.757157 6.876577 8.696291 6.613028 5.213555 36 37 38 39 40 36 H 0.000000 37 H 4.283048 0.000000 38 H 6.193728 8.047827 0.000000 39 O 8.794772 6.355026 7.974616 0.000000 40 H 9.400723 6.798608 8.826543 0.959845 0.000000 41 O 9.534734 6.322615 9.120362 2.748129 3.097178 42 H 9.924686 6.931871 8.977979 3.172444 3.629942 41 42 41 O 0.000000 42 H 0.960265 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3426560 0.1730902 0.1280664 Leave Link 202 at Thu Mar 1 10:20:26 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1933.4994586918 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028940672 Hartrees. Nuclear repulsion after empirical dispersion term = 1933.4965646246 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3737 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.79D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 265 GePol: Fraction of low-weight points (<1% of avg) = 7.09% GePol: Cavity surface area = 418.067 Ang**2 GePol: Cavity volume = 521.756 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158203647 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1933.4807442599 Hartrees. Leave Link 301 at Thu Mar 1 10:20:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43140 LenP2D= 92483. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.47D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 10:20:29 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 10:20:29 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000123 0.000014 0.000107 Rot= 1.000000 -0.000009 0.000001 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46454101615 Leave Link 401 at Thu Mar 1 10:20:37 2018, MaxMem= 3087007744 cpu: 93.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 7.26D-15 for 1766 197. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2179. Iteration 1 A^-1*A deviation from orthogonality is 7.55D-15 for 1894 1369. E= -1479.02812570410 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02812570410 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.53D-06 MaxDP=3.49D-04 OVMax= 8.07D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.52D-06 CP: 1.00D+00 E= -1479.02814938598 Delta-E= -0.000023681882 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02814938598 IErMin= 2 ErrMin= 3.70D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-07 BMatP= 1.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-01 0.110D+01 Coeff: -0.964D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=7.63D-05 DE=-2.37D-05 OVMax= 2.51D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.09D+00 E= -1479.02815040408 Delta-E= -0.000001018094 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02815040408 IErMin= 3 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 5.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-01 0.481D+00 0.581D+00 Coeff: -0.616D-01 0.481D+00 0.581D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.99D-07 MaxDP=5.99D-05 DE=-1.02D-06 OVMax= 8.77D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.47D-07 CP: 1.00D+00 1.12D+00 7.70D-01 E= -1479.02815062860 Delta-E= -0.000000224518 Rises=F Damp=F DIIS: error= 4.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02815062860 IErMin= 4 ErrMin= 4.31D-06 ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-03-0.655D-01 0.174D+00 0.892D+00 Coeff: -0.189D-03-0.655D-01 0.174D+00 0.892D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=1.55D-05 DE=-2.25D-07 OVMax= 3.33D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.12D+00 9.11D-01 1.03D+00 E= -1479.02815065075 Delta-E= -0.000000022155 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02815065075 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.526D-01 0.490D-01 0.387D+00 0.614D+00 Coeff: 0.289D-02-0.526D-01 0.490D-01 0.387D+00 0.614D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=4.19D-06 DE=-2.22D-08 OVMax= 8.00D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 1.00D+00 1.12D+00 9.19D-01 1.08D+00 9.11D-01 E= -1479.02815065281 Delta-E= -0.000000002062 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02815065281 IErMin= 6 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-03-0.855D-02-0.552D-02 0.816D-02 0.190D+00 0.815D+00 Coeff: 0.930D-03-0.855D-02-0.552D-02 0.816D-02 0.190D+00 0.815D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=1.89D-06 DE=-2.06D-09 OVMax= 5.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.12D+00 9.26D-01 1.09D+00 1.00D+00 CP: 1.02D+00 E= -1479.02815065300 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02815065300 IErMin= 7 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-04 0.210D-02-0.663D-02-0.349D-01 0.828D-02 0.290D+00 Coeff-Com: 0.741D+00 Coeff: 0.540D-04 0.210D-02-0.663D-02-0.349D-01 0.828D-02 0.290D+00 Coeff: 0.741D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.44D-09 MaxDP=5.82D-07 DE=-1.91D-10 OVMax= 1.75D-06 Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1479.02815065 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0035 KE= 1.473802630682D+03 PE=-7.346682660239D+03 EE= 2.460371134643D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 10:33:15 2018, MaxMem= 3087007744 cpu: 8996.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 10:33:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59817215D+02 Leave Link 801 at Thu Mar 1 10:33:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 42. Will process 43 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43140 LenP2D= 92483. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 7 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Thu Mar 1 10:33:22 2018, MaxMem= 3087007744 cpu: 72.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 10:33:23 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 42. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007304. G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 368 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Mar 1 11:31:14 2018, MaxMem= 3087007744 cpu: 41525.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 1.10D-01 8.71D-02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.56D-02 3.49D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 3.06D-04 3.03D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 3.31D-06 1.81D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 2.56D-08 1.37D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 1.70D-10 1.15D-06. 107 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 9.11D-13 6.77D-08. 24 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 3.80D-15 4.90D-09. 22 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 2.87D-15 5.43D-09. 22 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 5.92D-15 6.76D-09. 15 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 3.97D-15 5.78D-09. 14 vectors produced by pass 11 Test12= 5.98D-14 1.00D-09 XBig12= 5.33D-15 4.73D-09. 10 vectors produced by pass 12 Test12= 5.98D-14 1.00D-09 XBig12= 2.17D-15 3.25D-09. 9 vectors produced by pass 13 Test12= 5.98D-14 1.00D-09 XBig12= 2.76D-15 3.53D-09. 9 vectors produced by pass 14 Test12= 5.98D-14 1.00D-09 XBig12= 3.13D-15 3.27D-09. 8 vectors produced by pass 15 Test12= 5.98D-14 1.00D-09 XBig12= 3.41D-15 4.51D-09. 7 vectors produced by pass 16 Test12= 5.98D-14 1.00D-09 XBig12= 1.80D-15 3.43D-09. 6 vectors produced by pass 17 Test12= 5.98D-14 1.00D-09 XBig12= 2.37D-15 3.31D-09. 6 vectors produced by pass 18 Test12= 5.98D-14 1.00D-09 XBig12= 2.43D-15 3.38D-09. 6 vectors produced by pass 19 Test12= 5.98D-14 1.00D-09 XBig12= 2.28D-15 2.85D-09. 6 vectors produced by pass 20 Test12= 5.98D-14 1.00D-09 XBig12= 1.79D-15 2.40D-09. 5 vectors produced by pass 21 Test12= 5.98D-14 1.00D-09 XBig12= 1.46D-15 1.85D-09. 5 vectors produced by pass 22 Test12= 5.98D-14 1.00D-09 XBig12= 1.83D-15 2.53D-09. 4 vectors produced by pass 23 Test12= 5.98D-14 1.00D-09 XBig12= 1.14D-15 1.65D-09. 4 vectors produced by pass 24 Test12= 5.98D-14 1.00D-09 XBig12= 1.52D-15 2.00D-09. 3 vectors produced by pass 25 Test12= 5.98D-14 1.00D-09 XBig12= 9.14D-16 1.71D-09. 3 vectors produced by pass 26 Test12= 5.98D-14 1.00D-09 XBig12= 1.40D-15 2.23D-09. 3 vectors produced by pass 27 Test12= 5.98D-14 1.00D-09 XBig12= 2.13D-15 2.66D-09. 3 vectors produced by pass 28 Test12= 5.98D-14 1.00D-09 XBig12= 1.08D-15 1.75D-09. 3 vectors produced by pass 29 Test12= 5.98D-14 1.00D-09 XBig12= 1.33D-15 1.80D-09. 3 vectors produced by pass 30 Test12= 5.98D-14 1.00D-09 XBig12= 1.01D-15 1.54D-09. 3 vectors produced by pass 31 Test12= 5.98D-14 1.00D-09 XBig12= 1.24D-15 2.11D-09. 3 vectors produced by pass 32 Test12= 5.98D-14 1.00D-09 XBig12= 8.73D-16 1.58D-09. 3 vectors produced by pass 33 Test12= 5.98D-14 1.00D-09 XBig12= 1.95D-15 2.59D-09. 1 vectors produced by pass 34 Test12= 5.98D-14 1.00D-09 XBig12= 4.84D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 1055 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Mar 1 16:27:31 2018, MaxMem= 3087007744 cpu: 213072.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43140 LenP2D= 92483. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 368 Leave Link 701 at Thu Mar 1 16:29:56 2018, MaxMem= 3087007744 cpu: 1727.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 16:29:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 17:19:16 2018, MaxMem= 3087007744 cpu: 35495.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.18398094D-01-4.24220322D-02 3.05150573D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000190418 -0.000234324 -0.000058366 2 6 -0.000008048 -0.000024832 -0.000020050 3 6 0.000047915 -0.000014179 -0.000083595 4 6 0.000034454 -0.000035468 0.000056916 5 6 0.000127864 -0.000036189 -0.000078867 6 6 0.000117314 -0.000048575 0.000061721 7 6 0.000165469 -0.000057443 -0.000005632 8 8 -0.000107254 0.000108122 -0.000217744 9 14 -0.000403607 0.000177818 -0.000199381 10 1 -0.000187612 -0.000054885 -0.000012994 11 6 0.000129711 -0.000082440 0.000095850 12 6 -0.000021488 0.000163697 0.000014078 13 6 -0.000054363 0.000038876 -0.000045213 14 6 -0.000086822 0.000069900 -0.000033009 15 6 0.000070205 -0.000067865 -0.000025028 16 6 0.000038635 0.000020606 -0.000000336 17 6 0.000197644 -0.000120322 0.000008526 18 6 0.000167725 -0.000095378 0.000027694 19 1 -0.000006778 0.000018732 0.000002024 20 1 0.000005536 -0.000007627 -0.000002831 21 1 0.000002055 0.000004114 0.000000359 22 1 0.000013556 -0.000025011 -0.000005524 23 1 0.000018314 -0.000013580 -0.000009162 24 1 0.000006018 -0.000066279 0.000091029 25 1 -0.000073269 -0.000070604 -0.000111091 26 6 0.000231274 0.000150609 0.000517525 27 6 0.000141551 0.000197914 0.000418371 28 1 0.000015344 -0.000004401 -0.000002525 29 1 -0.000004082 0.000002165 -0.000009378 30 1 0.000000716 -0.000002605 0.000007006 31 1 0.000173265 -0.000337673 0.000042335 32 1 -0.000031935 0.000066156 -0.000312624 33 1 -0.000014410 0.000053999 -0.000031493 34 1 0.000003838 -0.000003163 0.000003747 35 1 0.000043739 -0.000006820 0.000015333 36 1 0.000009994 -0.000001835 -0.000009212 37 1 0.000011022 -0.000004089 0.000007401 38 1 -0.000014426 0.000013537 0.000045877 39 8 -0.000253935 0.000129268 -0.000088539 40 1 -0.000007018 0.000000104 -0.000001309 41 8 -0.000286611 0.000182870 -0.000052535 42 1 -0.000021082 0.000017096 0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517525 RMS 0.000119356 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 17:19:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 300 Point Number: 100 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.054521 -0.386118 -1.079256 2 6 2.051154 -0.508212 0.749257 3 6 3.190621 -0.614273 1.545528 4 6 0.800587 -0.499223 1.369488 5 6 3.081036 -0.705646 2.926388 6 6 0.689162 -0.603022 2.748851 7 6 1.830883 -0.701687 3.531121 8 8 -1.106005 -0.461455 -1.782732 9 14 -2.339688 0.574182 -1.558847 10 1 -0.196775 -0.119412 -1.770672 11 6 2.162063 -2.181337 -1.596049 12 6 3.821838 -0.052726 -1.550476 13 6 -2.699037 1.009131 0.211052 14 6 -3.617680 0.271818 0.963699 15 6 -2.044598 2.077355 0.831974 16 6 -3.877418 0.593040 2.288789 17 6 -2.300929 2.402999 2.157065 18 6 -3.220989 1.661423 2.885743 19 1 -4.143581 -0.554794 0.500835 20 1 -1.322311 2.663650 0.273576 21 1 -4.596635 0.014527 2.855000 22 1 -1.785438 3.234857 2.620298 23 1 -3.427081 1.916370 3.917883 24 1 3.795327 0.559341 -2.453914 25 1 4.337231 0.532123 -0.788634 26 6 3.392750 -2.267896 -2.501320 27 6 4.472400 -1.406635 -1.849521 28 1 1.748842 -0.772587 4.608227 29 1 4.175394 -0.626181 1.094063 30 1 -0.097966 -0.407573 0.768636 31 1 3.714716 -3.300799 -2.638247 32 1 3.155857 -1.865117 -3.489663 33 1 4.794180 -1.881579 -0.918494 34 1 2.291688 -2.803250 -0.708915 35 1 1.244130 -2.489473 -2.094970 36 1 3.975714 -0.782872 3.531479 37 1 -0.290996 -0.594352 3.208765 38 1 5.352661 -1.297580 -2.485278 39 8 -1.937953 1.932188 -2.385024 40 1 -2.518333 2.692970 -2.309709 41 8 -3.689395 -0.167015 -2.105718 42 1 -3.598263 -0.725052 -2.881861 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11103 NET REACTION COORDINATE UP TO THIS POINT = 11.12568 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. Point Number101 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 17:19:17 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.053337 -0.387375 -1.079610 2 6 0 2.051065 -0.508641 0.748993 3 6 0 3.191287 -0.614487 1.544257 4 6 0 0.801095 -0.499842 1.370346 5 6 0 3.083026 -0.706148 2.925173 6 6 0 0.690977 -0.603814 2.749826 7 6 0 1.833410 -0.702540 3.531027 8 8 0 -1.109334 -0.460729 -1.785407 9 14 0 -2.342387 0.575408 -1.560172 10 1 0 -0.199940 -0.119814 -1.772325 11 6 0 2.164550 -2.182838 -1.594916 12 6 0 3.820295 -0.051243 -1.550102 13 6 0 -2.699947 1.009617 0.210268 14 6 0 -3.618917 0.272921 0.963116 15 6 0 -2.043407 2.076336 0.831540 16 6 0 -3.876878 0.593229 2.288766 17 6 0 -2.297926 2.401034 2.157202 18 6 0 -3.218296 1.660049 2.886096 19 1 0 -4.146370 -0.552540 0.500003 20 1 0 -1.320876 2.662175 0.272974 21 1 0 -4.596365 0.015200 2.855127 22 1 0 -1.780858 3.231738 2.620702 23 1 0 -3.423040 1.914314 3.918654 24 1 0 3.793556 0.558394 -2.454970 25 1 0 4.333517 0.536394 -0.789246 26 6 0 3.397712 -2.269433 -2.496956 27 6 0 4.474155 -1.404261 -1.844856 28 1 0 1.752316 -0.773675 4.608188 29 1 0 4.175645 -0.625993 1.091933 30 1 0 -0.098022 -0.408231 0.770305 31 1 0 3.722582 -3.302619 -2.629281 32 1 0 3.162624 -1.870619 -3.487898 33 1 0 4.795111 -1.876594 -0.912361 34 1 0 2.292528 -2.803692 -0.706824 35 1 0 1.248219 -2.492518 -2.095733 36 1 0 3.978256 -0.783291 3.529454 37 1 0 -0.288755 -0.595320 3.210645 38 1 0 5.355375 -1.294808 -2.479157 39 8 0 -1.940884 1.933635 -2.386093 40 1 0 -2.520867 2.694608 -2.309772 41 8 0 -3.692880 -0.164852 -2.106324 42 1 0 -3.602692 -0.722574 -2.882796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832621 0.000000 3 C 2.869005 1.394186 0.000000 4 C 2.753733 1.395916 2.399251 0.000000 5 C 4.147309 2.416550 1.388183 2.768982 0.000000 6 C 4.070313 2.421203 2.775799 1.387768 2.400649 7 C 4.626626 2.797263 2.408078 2.403186 1.388745 8 O 3.241298 4.051370 5.441106 3.689179 6.310759 9 Si 4.525514 5.080337 6.455608 4.430076 7.155125 10 H 2.372488 3.402243 4.769155 3.320072 5.760916 11 C 1.871255 2.882659 3.656271 3.672093 4.843079 12 C 1.859164 2.936874 3.207484 4.224433 4.582637 13 C 5.119480 5.016716 6.254908 3.985165 6.614933 14 C 6.064914 5.727598 6.892321 4.505497 7.051545 15 C 5.148366 4.842894 5.928787 3.875332 6.197245 16 C 6.890210 6.222984 7.209149 4.890985 7.108704 17 C 6.098005 5.418762 6.292895 4.317193 6.260911 18 C 6.907162 6.085770 6.932301 4.808131 6.731053 19 H 6.399908 6.202590 7.411850 5.023712 7.626875 20 H 4.744951 4.653027 5.719466 3.962997 6.146066 21 H 7.737102 6.992748 7.922272 5.621602 7.713514 22 H 6.441377 5.672509 6.377648 4.706862 6.265542 23 H 7.763448 6.773720 7.468729 5.492298 7.083977 24 H 2.411318 3.800029 4.210961 4.970687 5.572240 25 H 2.477273 2.944124 2.841557 4.267977 4.111514 26 C 2.712629 3.930652 4.371825 4.982961 5.651758 27 C 2.734962 3.660813 3.708852 4.964562 5.017547 28 H 5.708843 3.879804 3.388754 3.385768 2.146599 29 H 3.045773 2.155277 1.083369 3.388365 2.135652 30 H 2.837422 2.151536 3.385423 1.084828 3.853735 31 H 3.699528 4.691803 4.992669 5.691016 6.164629 32 H 3.038154 4.587133 5.186643 5.573005 6.518421 33 H 3.124591 3.487288 3.193765 4.801912 4.362091 34 H 2.456576 2.728546 3.266152 3.441908 4.268018 35 H 2.472316 3.559887 4.533436 4.022982 5.636234 36 H 5.010543 3.394181 2.142154 3.851811 1.082840 37 H 4.892333 3.397351 3.858485 2.140931 3.385658 38 H 3.699408 4.685880 4.618871 6.015988 5.892102 39 O 4.800811 5.632862 6.948363 5.248914 7.772881 40 H 5.651129 6.365486 7.644105 5.897729 8.388887 41 O 5.841461 6.423701 7.805170 5.691684 8.457061 42 H 5.945964 6.723141 8.109786 6.126350 8.856162 6 7 8 9 10 6 C 0.000000 7 C 1.387507 0.000000 8 O 4.881591 6.081339 0.000000 9 Si 5.400735 6.707513 1.626263 0.000000 10 H 4.634419 5.709608 0.971283 2.262393 0.000000 11 C 4.851959 5.345673 3.704087 5.284090 3.142985 12 C 5.346714 5.494522 4.952200 6.194469 4.026956 13 C 4.533308 5.874542 2.945282 1.857645 3.384719 14 C 4.747229 6.105208 3.793498 2.843943 4.396167 15 C 4.282509 5.480793 3.762659 2.839447 3.873185 16 C 4.744554 5.985785 5.036766 4.143586 5.524560 17 C 4.279469 5.346728 5.014639 4.141710 5.118340 18 C 4.519520 5.614045 5.546924 4.659717 5.829174 19 H 5.335191 6.705772 3.801989 2.961578 4.574389 20 H 4.566074 5.646746 3.746227 2.959477 3.630319 21 H 5.324495 6.504921 5.824126 4.988899 6.384363 22 H 4.564876 5.419425 5.787836 4.985088 5.747250 23 H 4.963091 5.884594 6.597756 5.742649 6.849328 24 H 6.169815 6.423728 5.052252 6.200866 4.107795 25 H 5.205112 5.142980 5.622385 6.720382 4.685007 26 C 6.134282 6.421742 4.908276 6.474521 4.253122 27 C 6.005352 6.030428 5.662961 7.103898 4.847910 28 H 2.146813 1.082549 7.011778 7.525642 6.704460 29 H 3.859016 3.382470 6.019750 7.138750 5.254135 30 H 2.139924 3.382105 2.749031 3.381692 2.560965 31 H 6.738617 6.948293 5.668851 7.277770 5.123553 32 H 6.828106 7.238544 4.809978 6.324897 4.161171 33 H 5.645838 5.467519 6.134276 7.574684 5.364359 34 H 4.399188 4.752369 4.269131 5.799047 3.814562 35 H 5.230407 5.933540 3.127703 4.753046 2.798478 36 H 3.383229 2.146366 7.364467 8.228055 6.782801 37 H 1.082729 2.148889 5.064780 5.324350 5.006394 38 H 7.041046 6.991232 6.555108 7.974821 5.722040 39 O 6.304205 7.497135 2.604857 1.639552 2.761205 40 H 6.840692 8.038363 3.496217 2.254942 3.687347 41 O 6.556912 7.912568 2.620161 1.634044 3.509162 42 H 7.083511 8.407659 2.736724 2.241085 3.629763 11 12 13 14 15 11 C 0.000000 12 C 2.699481 0.000000 13 C 6.092109 6.836511 0.000000 14 C 6.784008 7.858958 1.397858 0.000000 15 C 6.460275 6.676962 1.398181 2.398301 0.000000 16 C 7.699895 8.625470 2.424603 1.387980 2.772134 17 C 7.416466 7.562433 2.426564 2.774838 1.388377 18 C 7.988885 8.494124 2.802107 2.404677 2.403094 19 H 6.846479 8.241480 2.148586 1.083543 3.382803 20 H 6.253908 6.092446 2.153303 3.386122 1.085013 21 H 8.387146 9.500033 3.403020 2.145117 3.854968 22 H 7.915510 7.716637 3.404810 3.857544 2.145923 23 H 8.854788 9.286367 3.885031 3.386406 3.385250 24 H 3.302681 1.091402 7.033681 8.167592 6.868437 25 H 3.570398 1.089778 7.119872 8.147478 6.757479 26 C 1.530314 2.448566 7.433887 8.226101 7.718184 27 C 2.450087 1.531362 7.843346 8.729001 7.858515 28 H 6.374494 6.536282 6.507263 6.575109 6.065736 29 H 3.699652 2.727079 7.122240 7.847282 6.785793 30 H 3.723269 4.567815 3.015617 3.591357 3.156160 31 H 2.179744 3.427189 8.240588 8.921177 8.611450 32 H 2.162640 2.738195 7.506126 8.390208 7.831906 33 H 2.734870 2.165384 8.109648 8.884463 8.089015 34 H 1.091121 3.259013 6.348794 6.870184 6.706830 35 H 1.089212 3.587913 5.759393 6.379124 6.346507 36 H 5.613148 5.134466 7.670066 8.088184 7.191428 37 H 5.624263 6.312291 4.170363 4.110378 3.984557 38 H 3.428096 2.183132 8.799522 9.738836 8.778798 39 O 5.867359 6.150594 2.858510 4.097679 3.222427 40 H 6.801002 6.951772 3.036753 4.216880 3.236984 41 O 6.216373 7.534593 2.780629 3.101384 4.046570 42 H 6.087042 7.571492 3.658207 3.972696 4.905257 16 17 18 19 20 16 C 0.000000 17 C 2.403863 0.000000 18 C 1.388754 1.388318 0.000000 19 H 2.141281 3.858323 3.383831 0.000000 20 H 3.857084 2.138489 3.381252 4.285948 0.000000 21 H 1.082840 3.385576 2.146057 2.464028 4.939920 22 H 3.386032 1.082710 2.146362 4.941029 2.459229 23 H 2.146572 2.146041 1.082935 4.277354 4.274268 24 H 9.018858 7.859619 8.882944 8.544499 6.166441 25 H 8.768579 7.492294 8.473524 8.646180 6.133467 26 C 9.166113 8.712906 9.390934 8.297148 7.366027 27 C 9.529772 8.738296 9.536546 8.974255 7.389418 28 H 6.239870 5.700050 5.796171 7.191703 6.328006 29 H 8.231770 7.225289 7.944518 8.343363 6.457127 30 H 4.193853 3.828189 4.300054 4.059928 3.342171 31 H 9.854776 9.575416 10.159884 8.903693 8.332966 32 H 9.433715 8.940458 9.685533 8.429833 7.402173 33 H 9.568209 8.833543 9.547293 9.148659 7.707836 34 H 7.653379 7.507602 7.950046 6.927014 6.625134 35 H 7.417027 7.389821 7.874782 6.293087 6.227511 36 H 8.070766 7.170318 7.627200 8.674121 7.110324 37 H 3.890648 3.758277 3.711365 4.714935 4.506269 38 H 10.560884 9.681327 10.536838 9.985465 8.234335 39 O 5.234412 4.581209 5.431631 4.401680 2.825919 40 H 5.234607 4.482159 5.343573 4.591412 2.848088 41 O 4.463783 5.167913 5.336643 2.673742 4.390848 42 H 5.343366 6.071320 6.253380 3.430426 5.159660 21 22 23 24 25 21 H 0.000000 22 H 4.281139 0.000000 23 H 2.472735 2.473267 0.000000 24 H 9.943991 7.998956 9.723212 0.000000 25 H 9.658979 7.501879 9.177536 1.751194 0.000000 26 C 9.887851 9.125288 10.256044 2.855707 3.415358 27 C 10.314021 8.975459 10.324567 2.165056 2.213647 28 H 6.633347 5.698838 5.872398 7.471899 6.124636 29 H 8.970403 7.259417 8.496088 3.758894 2.216957 30 H 4.976029 4.416477 5.134400 5.145983 4.791977 31 H 10.501977 10.027362 11.006896 3.865598 4.300813 32 H 10.197656 9.369474 10.609133 2.713876 3.800977 33 H 10.294302 9.045493 10.259029 3.051544 2.459824 34 H 8.251696 8.005705 8.736266 4.075870 3.915176 35 H 8.059703 8.011689 8.798505 3.989469 4.516667 36 H 8.638080 7.079102 7.887188 6.135761 4.529784 37 H 4.365161 4.149792 4.077166 7.077818 6.216534 38 H 11.366962 9.870359 11.326563 2.423680 2.693194 39 O 6.180806 5.174812 6.476651 5.897443 6.623467 40 H 6.177629 5.014548 6.341614 6.667565 7.345234 41 O 5.046256 6.126780 6.379351 7.529367 8.163914 42 H 5.869877 7.017417 7.296929 7.518537 8.303696 26 27 28 29 30 26 C 0.000000 27 C 1.527248 0.000000 28 H 7.444977 7.031915 0.000000 29 H 4.023207 3.052792 4.272983 0.000000 30 H 5.134123 5.360592 4.276289 4.291280 0.000000 31 H 1.091111 2.187224 7.915710 4.606195 5.876366 32 H 1.093749 2.153413 8.290890 4.852851 5.559018 33 H 2.148950 1.093462 6.399335 2.442321 5.378680 34 H 2.170584 2.830728 5.715081 3.394706 3.692543 35 H 2.197969 3.413782 6.939099 4.713274 3.790883 36 H 6.234041 5.432746 2.473574 2.450554 4.936559 37 H 6.997813 6.992695 2.480102 4.941734 2.454921 38 H 2.186928 1.091268 7.967689 3.819916 6.409723 39 O 6.795490 7.251704 8.359978 7.487342 4.340890 40 H 7.726986 8.120788 8.840094 8.212262 4.998466 41 O 7.406643 8.264682 8.666343 8.506185 4.610558 42 H 7.179645 8.171748 9.208342 8.735578 5.072147 31 32 33 34 35 31 H 0.000000 32 H 1.761079 0.000000 33 H 2.476224 3.049335 0.000000 34 H 2.447411 3.059749 2.676691 0.000000 35 H 2.657707 2.447413 3.789482 1.765355 0.000000 36 H 6.659009 7.147781 4.646749 4.986958 6.482075 37 H 7.584525 7.642570 6.669822 5.185218 5.841172 38 H 2.592268 2.481386 1.762731 3.846937 4.295376 39 O 7.717016 6.460040 7.878030 6.571453 5.463105 40 H 8.663110 7.384534 8.739117 7.481277 6.415458 41 O 8.068962 7.198356 8.740801 6.689334 5.461923 42 H 7.770491 6.888661 8.702727 6.619631 5.223361 36 37 38 39 40 36 H 0.000000 37 H 4.283031 0.000000 38 H 6.185588 8.044832 0.000000 39 O 8.798387 6.359923 7.979154 0.000000 40 H 9.403773 6.803011 8.830590 0.959836 0.000000 41 O 9.538910 6.327996 9.126156 2.747983 3.097018 42 H 9.929321 6.937463 8.985396 3.172344 3.629853 41 42 41 O 0.000000 42 H 0.960258 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3426234 0.1730109 0.1280163 Leave Link 202 at Thu Mar 1 17:19:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1933.3104630761 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028934256 Hartrees. Nuclear repulsion after empirical dispersion term = 1933.3075696504 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3738 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.36D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 262 GePol: Fraction of low-weight points (<1% of avg) = 7.01% GePol: Cavity surface area = 418.157 Ang**2 GePol: Cavity volume = 521.855 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158213559 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1933.2917482945 Hartrees. Leave Link 301 at Thu Mar 1 17:19:20 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43133 LenP2D= 92476. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.47D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 17:19:22 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 17:19:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000135 -0.000009 0.000108 Rot= 1.000000 -0.000005 0.000002 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46459219835 Leave Link 401 at Thu Mar 1 17:19:31 2018, MaxMem= 3087007744 cpu: 95.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3708. Iteration 1 A*A^-1 deviation from orthogonality is 7.41D-15 for 1612 623. Iteration 1 A^-1*A deviation from unit magnitude is 1.84D-14 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 7.01D-15 for 2339 1659. E= -1479.02816010801 DIIS: error= 1.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02816010801 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=3.60D-04 OVMax= 7.70D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.09D-06 CP: 1.00D+00 E= -1479.02818345367 Delta-E= -0.000023345666 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02818345367 IErMin= 2 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-07 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=6.13D-05 DE=-2.33D-05 OVMax= 2.30D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.12D+00 E= -1479.02818452229 Delta-E= -0.000001068614 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02818452229 IErMin= 3 ErrMin= 9.93D-06 ErrMax= 9.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-08 BMatP= 4.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-01 0.318D+00 0.727D+00 Coeff: -0.450D-01 0.318D+00 0.727D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=4.02D-05 DE=-1.07D-06 OVMax= 7.55D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.31D-07 CP: 1.00D+00 1.13D+00 9.94D-01 E= -1479.02818460855 Delta-E= -0.000000086265 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02818460855 IErMin= 4 ErrMin= 3.40D-06 ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 8.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.775D-01 0.288D+00 0.787D+00 Coeff: 0.200D-02-0.775D-01 0.288D+00 0.787D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=1.15D-05 DE=-8.63D-08 OVMax= 3.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.14D+00 1.13D+00 9.24D-01 E= -1479.02818462873 Delta-E= -0.000000020181 Rises=F Damp=F DIIS: error= 8.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02818462873 IErMin= 5 ErrMin= 8.64D-07 ErrMax= 8.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-02-0.469D-01 0.902D-01 0.329D+00 0.625D+00 Coeff: 0.277D-02-0.469D-01 0.902D-01 0.329D+00 0.625D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=3.01D-06 DE=-2.02D-08 OVMax= 7.27D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.57D-08 CP: 1.00D+00 1.14D+00 1.14D+00 9.91D-01 9.31D-01 E= -1479.02818462998 Delta-E= -0.000000001246 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02818462998 IErMin= 6 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-03-0.580D-02-0.119D-01-0.823D-03 0.243D+00 0.775D+00 Coeff: 0.754D-03-0.580D-02-0.119D-01-0.823D-03 0.243D+00 0.775D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=1.49D-06 DE=-1.25D-09 OVMax= 4.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.14D+00 1.15D+00 1.00D+00 1.04D+00 CP: 9.77D-01 E= -1479.02818463010 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02818463010 IErMin= 7 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-04 0.334D-02-0.122D-01-0.332D-01-0.874D-05 0.197D+00 Coeff-Com: 0.845D+00 Coeff: -0.831D-04 0.334D-02-0.122D-01-0.332D-01-0.874D-05 0.197D+00 Coeff: 0.845D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.46D-09 MaxDP=7.32D-07 DE=-1.19D-10 OVMax= 1.54D-06 Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1479.02818463 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0035 KE= 1.473802506193D+03 PE=-7.346303759562D+03 EE= 2.460181320444D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 17:32:01 2018, MaxMem= 3087007744 cpu: 8936.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 17:32:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59407680D+02 Leave Link 801 at Thu Mar 1 17:32:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 17:32:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 17:32:02 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 17:32:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 17:32:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43133 LenP2D= 92476. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 17:32:25 2018, MaxMem= 3087007744 cpu: 267.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 17:32:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 17:36:29 2018, MaxMem= 3087007744 cpu: 2929.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.20114227D-01-4.24365266D-02 3.07348194D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000186058 -0.000199174 -0.000054591 2 6 -0.000006703 -0.000027146 -0.000013690 3 6 0.000038040 -0.000011932 -0.000075974 4 6 0.000029827 -0.000040548 0.000053553 5 6 0.000119170 -0.000028111 -0.000073219 6 6 0.000109037 -0.000049862 0.000059582 7 6 0.000151894 -0.000049871 -0.000004975 8 8 -0.000269633 0.000059897 -0.000220208 9 14 -0.000376367 0.000174240 -0.000187107 10 1 -0.000015664 -0.000003293 -0.000006576 11 6 0.000150198 -0.000097937 0.000069531 12 6 -0.000093464 0.000089749 0.000015411 13 6 -0.000054825 0.000030696 -0.000046409 14 6 -0.000075347 0.000067801 -0.000035252 15 6 0.000072726 -0.000063258 -0.000025916 16 6 0.000034011 0.000012646 -0.000002314 17 6 0.000183742 -0.000119971 0.000007095 18 6 0.000164250 -0.000084221 0.000020265 19 1 -0.000014190 0.000012256 -0.000003870 20 1 0.000007437 -0.000008050 -0.000002924 21 1 0.000001553 0.000003664 0.000000581 22 1 0.000023612 -0.000016775 0.000001717 23 1 0.000021036 -0.000010904 0.000003564 24 1 -0.000009954 -0.000006872 -0.000005944 25 1 -0.000021668 0.000022499 -0.000006446 26 6 0.000303630 -0.000092360 0.000269322 27 6 0.000111330 0.000136614 0.000279522 28 1 0.000017868 -0.000005483 -0.000000438 29 1 0.000000459 0.000000859 -0.000010962 30 1 -0.000000082 -0.000003980 0.000008802 31 1 0.000033439 0.000000584 0.000040696 32 1 0.000035376 -0.000024385 0.000021162 33 1 0.000004588 0.000026964 0.000029629 34 1 0.000003072 -0.000002501 0.000009921 35 1 0.000023334 -0.000015290 -0.000003176 36 1 0.000012789 -0.000001938 -0.000010539 37 1 0.000011614 -0.000005298 0.000009524 38 1 0.000013558 0.000014165 0.000031186 39 8 -0.000236238 0.000120583 -0.000086415 40 1 -0.000012663 0.000007711 -0.000000199 41 8 -0.000281597 0.000175102 -0.000049346 42 1 -0.000023137 0.000013128 -0.000004575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376367 RMS 0.000095092 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 17:36:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 300 Point Number: 101 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.053337 -0.387375 -1.079610 2 6 2.051065 -0.508641 0.748993 3 6 3.191287 -0.614487 1.544257 4 6 0.801095 -0.499842 1.370346 5 6 3.083026 -0.706148 2.925173 6 6 0.690977 -0.603814 2.749826 7 6 1.833410 -0.702540 3.531027 8 8 -1.109334 -0.460729 -1.785407 9 14 -2.342387 0.575408 -1.560172 10 1 -0.199940 -0.119814 -1.772325 11 6 2.164550 -2.182838 -1.594916 12 6 3.820295 -0.051243 -1.550102 13 6 -2.699947 1.009617 0.210268 14 6 -3.618917 0.272921 0.963116 15 6 -2.043407 2.076336 0.831540 16 6 -3.876878 0.593229 2.288766 17 6 -2.297926 2.401034 2.157202 18 6 -3.218296 1.660049 2.886096 19 1 -4.146370 -0.552540 0.500003 20 1 -1.320876 2.662175 0.272974 21 1 -4.596365 0.015200 2.855127 22 1 -1.780858 3.231738 2.620702 23 1 -3.423040 1.914314 3.918654 24 1 3.793556 0.558394 -2.454970 25 1 4.333517 0.536394 -0.789246 26 6 3.397712 -2.269433 -2.496956 27 6 4.474155 -1.404261 -1.844856 28 1 1.752316 -0.773675 4.608188 29 1 4.175645 -0.625993 1.091933 30 1 -0.098022 -0.408231 0.770305 31 1 3.722582 -3.302619 -2.629281 32 1 3.162624 -1.870619 -3.487898 33 1 4.795111 -1.876594 -0.912361 34 1 2.292528 -2.803692 -0.706824 35 1 1.248219 -2.492518 -2.095733 36 1 3.978256 -0.783291 3.529454 37 1 -0.288755 -0.595320 3.210645 38 1 5.355375 -1.294808 -2.479157 39 8 -1.940884 1.933635 -2.386093 40 1 -2.520867 2.694608 -2.309772 41 8 -3.692880 -0.164852 -2.106324 42 1 -3.602692 -0.722574 -2.882796 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11080 NET REACTION COORDINATE UP TO THIS POINT = 11.23649 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. Point Number102 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 17:36:30 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.052120 -0.388685 -1.079941 2 6 0 2.050942 -0.509094 0.748758 3 6 0 3.191923 -0.614654 1.543003 4 6 0 0.801564 -0.500560 1.371234 5 6 0 3.085002 -0.706564 2.923978 6 6 0 0.692770 -0.604672 2.750835 7 6 0 1.835927 -0.703349 3.530963 8 8 0 -1.112697 -0.459993 -1.788181 9 14 0 -2.345059 0.576656 -1.561520 10 1 0 -0.202858 -0.120409 -1.773630 11 6 0 2.167083 -2.184480 -1.593686 12 6 0 3.818667 -0.049729 -1.549889 13 6 0 -2.700844 1.010098 0.209468 14 6 0 -3.620169 0.274040 0.962503 15 6 0 -2.042157 2.075281 0.831101 16 6 0 -3.876325 0.593427 2.288726 17 6 0 -2.294839 2.399033 2.157344 18 6 0 -3.215538 1.658659 2.886450 19 1 0 -4.149259 -0.550215 0.499106 20 1 0 -1.319329 2.660611 0.272379 21 1 0 -4.596089 0.015895 2.855243 22 1 0 -1.776060 3.228499 2.621155 23 1 0 -3.418822 1.912185 3.919481 24 1 0 3.791391 0.557253 -2.456538 25 1 0 4.329629 0.541284 -0.790099 26 6 0 3.402679 -2.270861 -2.492493 27 6 0 4.476030 -1.401998 -1.840202 28 1 0 1.755824 -0.774720 4.608185 29 1 0 4.175861 -0.625742 1.089791 30 1 0 -0.098138 -0.409077 0.772026 31 1 0 3.729797 -3.303761 -2.621463 32 1 0 3.169182 -1.875006 -3.484989 33 1 0 4.796249 -1.871546 -0.906053 34 1 0 2.293321 -2.804260 -0.704607 35 1 0 1.252413 -2.495725 -2.096582 36 1 0 3.980812 -0.783585 3.527418 37 1 0 -0.286524 -0.596426 3.212583 38 1 0 5.358224 -1.292133 -2.473091 39 8 0 -1.943824 1.935142 -2.387158 40 1 0 -2.523458 2.696277 -2.309786 41 8 0 -3.696385 -0.162650 -2.106930 42 1 0 -3.607252 -0.719978 -2.883804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832660 0.000000 3 C 2.868806 1.394204 0.000000 4 C 2.754027 1.395885 2.399236 0.000000 5 C 4.147199 2.416579 1.388153 2.769032 0.000000 6 C 4.070544 2.421173 2.775737 1.387794 2.400652 7 C 4.626683 2.797254 2.408023 2.403218 1.388751 8 O 3.243880 4.055500 5.445223 3.694313 6.315530 9 Si 4.527581 5.083411 6.458750 4.434262 7.159044 10 H 2.374469 3.404869 4.771674 3.323183 5.763776 11 C 1.871371 2.882265 3.654240 3.673007 4.841084 12 C 1.859148 2.935924 3.205921 4.223638 4.580958 13 C 5.119555 5.017793 6.256423 3.987311 6.617515 14 C 6.065117 5.728917 6.894298 4.507637 7.054664 15 C 5.146486 4.841408 5.927743 3.874719 6.197302 16 C 6.889044 6.222504 7.209417 4.890936 7.110106 17 C 6.094870 5.415453 6.290014 4.314316 6.259005 18 C 6.904499 6.083148 6.930249 4.805748 6.729970 19 H 6.401296 6.205361 7.415310 5.027298 7.631446 20 H 4.742747 4.651096 5.717800 3.962155 6.145485 21 H 7.736151 6.992561 7.922921 5.621714 7.715298 22 H 6.437165 5.667576 6.372840 4.702375 6.261497 23 H 7.760118 6.770111 7.465555 5.488767 7.081568 24 H 2.411406 3.800024 4.210589 4.970902 5.571909 25 H 2.477074 2.943432 2.841467 4.266619 4.111032 26 C 2.713281 3.928959 4.367227 4.982785 5.646777 27 C 2.734984 3.658011 3.703366 4.962621 5.011586 28 H 5.708904 3.879797 3.388707 3.385797 2.146605 29 H 3.045358 2.155270 1.083355 3.388327 2.135590 30 H 2.837923 2.151531 3.385434 1.084843 3.853800 31 H 3.699806 4.689042 4.986321 5.689826 6.157362 32 H 3.039939 4.587024 5.183600 5.574730 6.515151 33 H 3.123997 3.483014 3.186145 4.798244 4.353698 34 H 2.456432 2.727418 3.263988 3.441147 4.265409 35 H 2.472389 3.560943 4.532848 4.026127 5.636089 36 H 5.010345 3.394215 2.142145 3.851862 1.082842 37 H 4.892666 3.397324 3.858422 2.140956 3.385648 38 H 3.699649 4.683116 4.613117 6.014031 5.885472 39 O 4.803807 5.636170 6.951512 5.253124 7.776623 40 H 5.653798 6.368221 7.646687 5.901309 8.392046 41 O 5.843895 6.427032 7.808655 5.695907 8.461270 42 H 5.949132 6.727194 8.113969 6.131163 8.860969 6 7 8 9 10 6 C 0.000000 7 C 1.387496 0.000000 8 O 4.887056 6.086617 0.000000 9 Si 5.405585 6.712112 1.626264 0.000000 10 H 4.637612 5.712720 0.971254 2.262723 0.000000 11 C 4.852242 5.344665 3.710612 5.290022 3.147918 12 C 5.345598 5.493044 4.954134 6.195484 4.028365 13 C 4.536810 5.877969 2.945162 1.857647 3.383882 14 C 4.750970 6.109113 3.793743 2.843971 4.395455 15 C 4.283381 5.481749 3.761934 2.839412 3.871523 16 C 4.746117 5.987872 5.036716 4.143603 5.523283 17 C 4.277883 5.345543 5.013847 4.141682 5.116300 18 C 4.518399 5.613535 5.546423 4.659710 5.827321 19 H 5.340271 6.711040 3.802701 2.961613 4.574291 20 H 4.566549 5.647145 3.745233 2.959421 3.628599 21 H 5.326165 6.507283 5.824249 4.988925 6.383221 22 H 4.561266 5.416053 5.786818 4.985058 5.744935 23 H 4.960393 5.882547 6.597185 5.742645 6.847289 24 H 6.169947 6.423638 5.052877 6.201407 4.108481 25 H 5.203669 5.141910 5.622956 6.719212 4.684935 26 C 6.132885 6.418242 4.915680 6.481632 4.259237 27 C 6.002200 6.025584 5.667799 7.107742 4.851690 28 H 2.146799 1.082551 7.017190 7.530519 6.707616 29 H 3.858941 3.382401 6.023208 7.141261 5.256208 30 H 2.139972 3.382150 2.754375 3.386113 2.564109 31 H 6.735741 6.942711 5.677246 7.285945 5.130139 32 H 6.828753 7.236984 4.818289 6.333817 4.168695 33 H 5.640597 5.460339 6.138914 7.577705 5.367517 34 H 4.397730 4.750062 4.274422 5.803402 3.817955 35 H 5.233234 5.934844 3.135771 4.761053 2.804325 36 H 3.383239 2.146387 7.369134 8.231901 6.785573 37 H 1.082727 2.148859 5.070387 5.329705 5.009582 38 H 7.037646 6.985836 6.560059 7.978966 5.726065 39 O 6.308824 7.501487 2.605037 1.639558 2.762729 40 H 6.844726 8.042142 3.496335 2.254888 3.688681 41 O 6.561856 7.917365 2.620202 1.634052 3.509644 42 H 7.088910 8.412949 2.736930 2.241166 3.630684 11 12 13 14 15 11 C 0.000000 12 C 2.699409 0.000000 13 C 6.095359 6.835393 0.000000 14 C 6.787541 7.858322 1.397856 0.000000 15 C 6.460871 6.673383 1.398182 2.398303 0.000000 16 C 7.701472 8.623313 2.424600 1.387981 2.772136 17 C 7.415360 7.557445 2.426562 2.774840 1.388375 18 C 7.988363 8.489979 2.802102 2.404676 2.403094 19 H 6.851771 8.242373 2.148574 1.083545 3.382799 20 H 6.253973 6.088153 2.153308 3.386127 1.085017 21 H 8.388987 9.498295 3.403015 2.145116 3.854969 22 H 7.912876 7.710082 3.404815 3.857550 2.145929 23 H 8.853249 9.281399 3.885029 3.386411 3.385248 24 H 3.301513 1.091413 7.032906 8.167085 6.866095 25 H 3.571015 1.089798 7.116634 8.145080 6.751377 26 C 1.530364 2.448464 7.437625 8.230061 7.718902 27 C 2.450364 1.531352 7.843907 8.729988 7.855831 28 H 6.373363 6.534738 6.511234 6.579680 6.067415 29 H 3.696742 2.725305 7.123202 7.848815 6.784260 30 H 3.725570 4.567470 3.017385 3.592720 3.155113 31 H 2.179723 3.427083 8.244798 8.925664 8.612186 32 H 2.162638 2.738262 7.511993 8.396063 7.835269 33 H 2.735558 2.165458 8.108925 8.884319 8.084487 34 H 1.091112 3.260157 6.350318 6.872012 6.705572 35 H 1.089220 3.587120 5.765145 6.385269 6.349773 36 H 5.610510 5.132629 7.672719 8.091493 7.191620 37 H 5.625151 6.311308 4.174753 4.115065 3.986443 38 H 3.428267 2.183141 8.800282 9.740007 8.776263 39 O 5.873708 6.151995 2.858540 4.097513 3.222808 40 H 6.807038 6.952737 3.036661 4.216382 3.237662 41 O 6.223461 7.536514 2.780672 3.101278 4.046830 42 H 6.095254 7.574486 3.658288 3.972696 4.905458 16 17 18 19 20 16 C 0.000000 17 C 2.403866 0.000000 18 C 1.388752 1.388321 0.000000 19 H 2.141296 3.858327 3.383840 0.000000 20 H 3.857089 2.138490 3.381255 4.285944 0.000000 21 H 1.082840 3.385580 2.146058 2.464045 4.939925 22 H 3.386034 1.082713 2.146363 4.941037 2.459238 23 H 2.146577 2.146039 1.082937 4.277373 4.274268 24 H 9.017356 7.856352 8.880184 8.544954 6.163649 25 H 8.764678 7.484801 8.467295 8.645517 6.126267 26 C 9.167775 8.711521 9.390151 8.303135 7.366226 27 C 9.528463 8.733435 9.532527 8.977388 7.386067 28 H 6.242822 5.699754 5.796563 7.197564 6.329082 29 H 8.231739 7.222111 7.942245 8.346390 6.454874 30 H 4.192863 3.824930 4.297035 4.062756 3.341249 31 H 9.856528 9.573667 10.158760 8.910639 8.333171 32 H 9.437591 8.941972 9.687449 8.437278 7.405158 33 H 9.565367 8.826425 9.541182 9.151092 7.702561 34 H 7.653029 7.504415 7.947381 6.930835 6.623486 35 H 7.421438 7.391721 7.877316 6.300846 6.230059 36 H 8.072492 7.168679 7.626457 8.678893 7.109801 37 H 3.893063 3.757610 3.710915 4.720785 4.507747 38 H 10.559694 9.676518 10.532865 9.988825 8.231130 39 O 5.234372 4.581583 5.431817 4.401302 2.826558 40 H 5.234361 4.482842 5.343828 4.590513 2.849346 41 O 4.463835 5.168228 5.336874 2.673336 4.391162 42 H 5.343454 6.071559 6.253574 3.430258 5.159890 21 22 23 24 25 21 H 0.000000 22 H 4.281142 0.000000 23 H 2.472746 2.473257 0.000000 24 H 9.942731 7.994688 9.719909 0.000000 25 H 9.655723 7.492478 9.170497 1.751278 0.000000 26 C 9.889783 9.122044 10.253983 2.854928 3.415485 27 C 10.313145 8.968492 10.319227 2.165009 2.213705 28 H 6.636616 5.696337 5.871179 7.471813 6.123545 29 H 8.970820 7.254352 8.492787 3.758157 2.218013 30 H 4.975134 4.412105 5.130466 5.146440 4.790463 31 H 10.504037 10.023469 11.004218 3.865026 4.300938 32 H 10.201641 9.369428 10.609938 2.713067 3.800989 33 H 10.292025 9.035868 10.251331 3.051689 2.460270 34 H 8.251653 8.000921 8.732447 4.075935 3.917464 35 H 8.064352 8.012205 8.800178 3.987060 4.516589 36 H 8.640266 7.075289 7.885143 6.135264 4.529670 37 H 4.367491 4.147114 4.074816 7.078086 6.214879 38 H 11.366196 9.863339 11.321182 2.423936 2.692932 39 O 6.180677 5.175337 6.476869 5.898821 6.621907 40 H 6.177197 5.015580 6.341943 6.668904 7.342905 41 O 5.046237 6.127179 6.379625 7.530423 8.163729 42 H 5.869920 7.017714 7.297155 7.520225 8.304726 26 27 28 29 30 26 C 0.000000 27 C 1.527249 0.000000 28 H 7.441115 7.026712 0.000000 29 H 4.017086 3.045904 4.272922 0.000000 30 H 5.136052 5.360283 4.276328 4.291268 0.000000 31 H 1.091111 2.187222 7.909515 4.598279 5.877759 32 H 1.093741 2.153349 8.289009 4.847955 5.562958 33 H 2.149018 1.093457 6.391716 2.433167 5.376782 34 H 2.170651 2.831984 5.712591 3.392604 3.692752 35 H 2.197943 3.413748 6.940402 4.711301 3.795655 36 H 6.227805 5.425773 2.473601 2.450507 4.936625 37 H 6.997274 6.990100 2.480056 4.941658 2.454977 38 H 2.186879 1.091277 7.961750 3.812635 6.409559 39 O 6.803429 7.256045 8.364542 7.489850 4.345384 40 H 7.734658 8.124605 8.844116 8.214244 5.002297 41 O 7.415518 8.270157 8.671446 8.509156 4.614813 42 H 7.190097 8.178857 9.213874 8.739290 5.076971 31 32 33 34 35 31 H 0.000000 32 H 1.761053 0.000000 33 H 2.476124 3.049306 0.000000 34 H 2.446897 3.059603 2.678653 0.000000 35 H 2.658168 2.446829 3.790215 1.765299 0.000000 36 H 6.650041 7.143094 4.637269 4.984053 6.481123 37 H 7.582651 7.644223 6.665109 5.184063 5.844904 38 H 2.592381 2.481044 1.762709 3.848076 4.295122 39 O 7.725994 6.470340 7.881188 6.576193 5.471101 40 H 8.671840 7.394855 8.741486 7.485578 6.423359 41 O 8.079573 7.208829 8.745699 6.694863 5.471192 42 H 7.783126 6.900404 8.709560 6.626454 5.233483 36 37 38 39 40 36 H 0.000000 37 H 4.283025 0.000000 38 H 6.177539 8.042019 0.000000 39 O 8.801988 6.364949 7.983896 0.000000 40 H 9.406802 6.807520 8.834874 0.959838 0.000000 41 O 9.543101 6.333446 9.132127 2.747858 3.096832 42 H 9.934109 6.943230 8.993098 3.172272 3.629725 41 42 41 O 0.000000 42 H 0.960256 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3425880 0.1729327 0.1279665 Leave Link 202 at Thu Mar 1 17:36:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1933.1193652596 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028928508 Hartrees. Nuclear repulsion after empirical dispersion term = 1933.1164724087 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3745 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 270 GePol: Fraction of low-weight points (<1% of avg) = 7.21% GePol: Cavity surface area = 418.249 Ang**2 GePol: Cavity volume = 521.957 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158222176 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1933.1006501911 Hartrees. Leave Link 301 at Thu Mar 1 17:36:31 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43131 LenP2D= 92469. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.47D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 17:36:34 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 17:36:34 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000132 0.000000 0.000107 Rot= 1.000000 -0.000007 0.000002 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46463653031 Leave Link 401 at Thu Mar 1 17:36:42 2018, MaxMem= 3087007744 cpu: 94.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 7.50D-15 for 3683 3432. Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-12 for 2742 943. E= -1479.02819277119 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02819277119 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=3.27D-04 OVMax= 7.54D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.93D-06 CP: 1.00D+00 E= -1479.02821588959 Delta-E= -0.000023118402 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02821588959 IErMin= 2 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.111D+01 Coeff: -0.114D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=5.50D-05 DE=-2.31D-05 OVMax= 2.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.11D+00 E= -1479.02821695748 Delta-E= -0.000001067885 Rises=F Damp=F DIIS: error= 8.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02821695748 IErMin= 3 ErrMin= 8.49D-06 ErrMax= 8.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-08 BMatP= 4.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.298D+00 0.744D+00 Coeff: -0.424D-01 0.298D+00 0.744D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.86D-07 MaxDP=4.09D-05 DE=-1.07D-06 OVMax= 6.87D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.42D-07 CP: 1.00D+00 1.14D+00 9.23D-01 E= -1479.02821701815 Delta-E= -0.000000060676 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02821701815 IErMin= 4 ErrMin= 4.42D-06 ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 7.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.898D-01 0.383D+00 0.704D+00 Coeff: 0.287D-02-0.898D-01 0.383D+00 0.704D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=1.69D-05 DE=-6.07D-08 OVMax= 2.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.14D+00 1.08D+00 8.38D-01 E= -1479.02821704522 Delta-E= -0.000000027064 Rises=F Damp=F DIIS: error= 9.25D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02821704522 IErMin= 5 ErrMin= 9.25D-07 ErrMax= 9.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-10 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.409D-01 0.869D-01 0.212D+00 0.740D+00 Coeff: 0.265D-02-0.409D-01 0.869D-01 0.212D+00 0.740D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=3.31D-06 DE=-2.71D-08 OVMax= 7.14D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.14D-08 CP: 1.00D+00 1.14D+00 1.10D+00 8.79D-01 1.01D+00 E= -1479.02821704579 Delta-E= -0.000000000578 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02821704579 IErMin= 6 ErrMin= 3.27D-07 ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 6.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-03-0.477D-02-0.137D-01-0.707D-02 0.292D+00 0.733D+00 Coeff: 0.680D-03-0.477D-02-0.137D-01-0.707D-02 0.292D+00 0.733D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=1.53D-06 DE=-5.78D-10 OVMax= 4.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.14D+00 1.10D+00 8.91D-01 1.10D+00 CP: 9.51D-01 E= -1479.02821704603 Delta-E= -0.000000000232 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02821704603 IErMin= 7 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-04 0.353D-02-0.160D-01-0.297D-01 0.133D-01 0.267D+00 Coeff-Com: 0.762D+00 Coeff: -0.837D-04 0.353D-02-0.160D-01-0.297D-01 0.133D-01 0.267D+00 Coeff: 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=5.77D-07 DE=-2.32D-10 OVMax= 1.42D-06 Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1479.02821705 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0035 KE= 1.473802026398D+03 PE=-7.345920371755D+03 EE= 2.459989478120D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 17:49:16 2018, MaxMem= 3087007744 cpu: 8976.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 17:49:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58905412D+02 Leave Link 801 at Thu Mar 1 17:49:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 17:49:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 17:49:17 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 17:49:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 17:49:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43131 LenP2D= 92469. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 17:49:39 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 17:49:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 17:53:44 2018, MaxMem= 3087007744 cpu: 2924.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.22611788D-01-4.27680336D-02 3.09478652D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000181367 -0.000203625 -0.000047146 2 6 -0.000007930 -0.000027158 -0.000013002 3 6 0.000036992 -0.000007751 -0.000071205 4 6 0.000025972 -0.000044300 0.000052415 5 6 0.000113574 -0.000021160 -0.000068599 6 6 0.000103851 -0.000051710 0.000059499 7 6 0.000145569 -0.000046194 -0.000003226 8 8 -0.000257164 0.000059539 -0.000216799 9 14 -0.000360006 0.000169675 -0.000184743 10 1 -0.000017685 -0.000004234 -0.000006318 11 6 0.000148508 -0.000100247 0.000071499 12 6 -0.000090379 0.000086957 0.000012528 13 6 -0.000048641 0.000029839 -0.000045779 14 6 -0.000072788 0.000065027 -0.000034652 15 6 0.000073458 -0.000063075 -0.000025059 16 6 0.000033753 0.000013934 -0.000002756 17 6 0.000181891 -0.000116344 0.000007885 18 6 0.000159160 -0.000083169 0.000020175 19 1 -0.000012981 0.000013254 -0.000003255 20 1 0.000007516 -0.000007879 -0.000003108 21 1 0.000001527 0.000003721 0.000000602 22 1 0.000022401 -0.000018094 0.000000763 23 1 0.000020634 -0.000011261 0.000002047 24 1 -0.000009107 -0.000009401 -0.000002714 25 1 -0.000023742 0.000018298 -0.000012014 26 6 0.000287129 -0.000081532 0.000255809 27 6 0.000103566 0.000133762 0.000269759 28 1 0.000017012 -0.000004867 -0.000000718 29 1 -0.000000351 0.000001909 -0.000010564 30 1 -0.000000284 -0.000004567 0.000008221 31 1 0.000031181 0.000004423 0.000039847 32 1 0.000034640 -0.000023488 0.000021652 33 1 0.000002189 0.000026962 0.000025074 34 1 0.000002752 -0.000001340 0.000008003 35 1 0.000025196 -0.000014457 -0.000000302 36 1 0.000011801 -0.000000955 -0.000010091 37 1 0.000011293 -0.000005628 0.000009248 38 1 0.000012009 0.000014125 0.000030301 39 8 -0.000227561 0.000118160 -0.000081515 40 1 -0.000011760 0.000007169 -0.000000022 41 8 -0.000269740 0.000171914 -0.000048009 42 1 -0.000022086 0.000013771 -0.000003732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360006 RMS 0.000091873 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 17:53:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 300 Point Number: 102 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.052120 -0.388685 -1.079941 2 6 2.050942 -0.509094 0.748758 3 6 3.191923 -0.614654 1.543003 4 6 0.801564 -0.500560 1.371234 5 6 3.085002 -0.706564 2.923978 6 6 0.692770 -0.604672 2.750835 7 6 1.835927 -0.703349 3.530963 8 8 -1.112697 -0.459993 -1.788181 9 14 -2.345059 0.576656 -1.561520 10 1 -0.202858 -0.120409 -1.773630 11 6 2.167083 -2.184480 -1.593686 12 6 3.818667 -0.049729 -1.549889 13 6 -2.700844 1.010098 0.209468 14 6 -3.620169 0.274040 0.962503 15 6 -2.042157 2.075281 0.831101 16 6 -3.876325 0.593427 2.288726 17 6 -2.294839 2.399033 2.157344 18 6 -3.215538 1.658659 2.886450 19 1 -4.149259 -0.550215 0.499106 20 1 -1.319329 2.660611 0.272379 21 1 -4.596089 0.015895 2.855243 22 1 -1.776060 3.228499 2.621155 23 1 -3.418822 1.912185 3.919481 24 1 3.791391 0.557253 -2.456538 25 1 4.329629 0.541284 -0.790099 26 6 3.402679 -2.270861 -2.492493 27 6 4.476030 -1.401998 -1.840202 28 1 1.755824 -0.774720 4.608185 29 1 4.175861 -0.625742 1.089791 30 1 -0.098138 -0.409077 0.772026 31 1 3.729797 -3.303761 -2.621463 32 1 3.169182 -1.875006 -3.484989 33 1 4.796249 -1.871546 -0.906053 34 1 2.293321 -2.804260 -0.704607 35 1 1.252413 -2.495725 -2.096582 36 1 3.980812 -0.783585 3.527418 37 1 -0.286524 -0.596426 3.212583 38 1 5.358224 -1.292133 -2.473091 39 8 -1.943824 1.935142 -2.387158 40 1 -2.523458 2.696277 -2.309786 41 8 -3.696385 -0.162650 -2.106930 42 1 -3.607252 -0.719978 -2.883804 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.34800 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. Point Number103 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 17:53:44 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.050880 -0.390060 -1.080238 2 6 0 2.050795 -0.509566 0.748550 3 6 0 3.192540 -0.614738 1.541782 4 6 0 0.802004 -0.501370 1.372140 5 6 0 3.086959 -0.706871 2.922814 6 6 0 0.694538 -0.605595 2.751864 7 6 0 1.838423 -0.704122 3.530924 8 8 0 -1.116053 -0.459247 -1.791016 9 14 0 -2.347707 0.577919 -1.562885 10 1 0 -0.205764 -0.121031 -1.774937 11 6 0 2.169650 -2.186176 -1.592390 12 6 0 3.816985 -0.048227 -1.549700 13 6 0 -2.701690 1.010569 0.208662 14 6 0 -3.621399 0.275172 0.961874 15 6 0 -2.040839 2.074196 0.830666 16 6 0 -3.875760 0.593636 2.288666 17 6 0 -2.291689 2.396992 2.157491 18 6 0 -3.212745 1.657250 2.886796 19 1 0 -4.152141 -0.547855 0.498184 20 1 0 -1.317702 2.659007 0.271794 21 1 0 -4.595822 0.016619 2.855327 22 1 0 -1.771180 3.225197 2.621620 23 1 0 -3.414573 1.910031 3.920294 24 1 0 3.789134 0.556088 -2.458119 25 1 0 4.325702 0.546162 -0.791024 26 6 0 3.407580 -2.272221 -2.488081 27 6 0 4.477850 -1.399704 -1.835610 28 1 0 1.759310 -0.775703 4.608205 29 1 0 4.176054 -0.625338 1.087674 30 1 0 -0.098284 -0.410093 0.773752 31 1 0 3.736957 -3.304799 -2.613795 32 1 0 3.175598 -1.879253 -3.482067 33 1 0 4.797329 -1.866503 -0.899844 34 1 0 2.294285 -2.804870 -0.702344 35 1 0 1.256619 -2.499051 -2.097254 36 1 0 3.983347 -0.783689 3.525423 37 1 0 -0.284318 -0.597650 3.214540 38 1 0 5.361002 -1.289397 -2.467098 39 8 0 -1.946749 1.936679 -2.388211 40 1 0 -2.526023 2.697979 -2.309753 41 8 0 -3.699877 -0.160407 -2.107544 42 1 0 -3.611811 -0.717314 -2.884838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832689 0.000000 3 C 2.868598 1.394223 0.000000 4 C 2.754313 1.395855 2.399227 0.000000 5 C 4.147078 2.416607 1.388123 2.769086 0.000000 6 C 4.070765 2.421140 2.775679 1.387822 2.400658 7 C 4.626725 2.797241 2.407967 2.403252 1.388757 8 O 3.246454 4.059662 5.449375 3.699496 6.320350 9 Si 4.529625 5.086471 6.461867 4.438459 7.162945 10 H 2.376431 3.407493 4.774184 3.326311 5.766636 11 C 1.871481 2.881865 3.652226 3.673890 4.839098 12 C 1.859131 2.934998 3.204392 4.222866 4.579316 13 C 5.119566 5.018806 6.257857 3.989425 6.620021 14 C 6.065270 5.730192 6.896230 4.509748 7.057744 15 C 5.144539 4.839839 5.926576 3.874079 6.197236 16 C 6.887832 6.221982 7.209636 4.890862 7.111463 17 C 6.091671 5.412057 6.287001 4.311405 6.256959 18 C 6.901781 6.080464 6.928107 4.803336 6.728791 19 H 6.402640 6.208105 7.418754 5.030856 7.636012 20 H 4.740479 4.649078 5.715991 3.961300 6.144760 21 H 7.735161 6.992346 7.923547 5.621804 7.717066 22 H 6.432882 5.662538 6.367862 4.697848 6.257267 23 H 7.756734 6.766437 7.462287 5.485205 7.079058 24 H 2.411489 3.800022 4.210221 4.971121 5.571585 25 H 2.476887 2.942796 2.841431 4.265331 4.110617 26 C 2.713888 3.927289 4.362715 4.982594 5.641888 27 C 2.734987 3.655247 3.697969 4.960697 5.005717 28 H 5.708951 3.879785 3.388659 3.385825 2.146610 29 H 3.044923 2.155257 1.083340 3.388289 2.135536 30 H 2.838413 2.151528 3.385450 1.084858 3.853870 31 H 3.700048 4.686345 4.980124 5.688659 6.150266 32 H 3.041623 4.586867 5.180573 5.576364 6.511900 33 H 3.123364 3.478782 3.178647 4.794592 4.345437 34 H 2.456290 2.726317 3.261846 3.440422 4.262828 35 H 2.472451 3.561933 4.532218 4.029156 5.635879 36 H 5.010138 3.394248 2.142138 3.851918 1.082844 37 H 4.892992 3.397296 3.858362 2.140982 3.385638 38 H 3.699877 4.680384 4.607441 6.012087 5.878925 39 O 4.806823 5.639481 6.954629 5.257373 7.780332 40 H 5.656477 6.370936 7.649207 5.904907 8.395137 41 O 5.846307 6.430351 7.812132 5.700122 8.465475 42 H 5.952290 6.731254 8.118170 6.135981 8.865803 6 7 8 9 10 6 C 0.000000 7 C 1.387485 0.000000 8 O 4.892588 6.091957 0.000000 9 Si 5.410455 6.716711 1.626263 0.000000 10 H 4.640826 5.715842 0.971224 2.263056 0.000000 11 C 4.852497 5.343645 3.717201 5.296000 3.152894 12 C 5.344510 5.491598 4.956010 6.196424 4.029707 13 C 4.540290 5.881345 2.945049 1.857652 3.383021 14 C 4.754695 6.112993 3.794012 2.844003 4.394732 15 C 4.284223 5.482620 3.761221 2.839384 3.869844 16 C 4.747666 5.989930 5.036700 4.143626 5.522000 17 C 4.276256 5.344254 5.013076 4.141662 5.114246 18 C 4.517249 5.612956 5.545953 4.659711 5.825459 19 H 5.345344 6.716308 3.803435 2.961648 4.574183 20 H 4.566999 5.647449 3.744243 2.959372 3.626861 21 H 5.327829 6.509640 5.824409 4.988956 6.382077 22 H 4.557598 5.412542 5.785816 4.985032 5.742602 23 H 4.957661 5.880423 6.596646 5.742646 6.845241 24 H 6.170085 6.423553 5.053395 6.201834 4.109068 25 H 5.202302 5.140914 5.623480 6.717973 4.684806 26 C 6.131497 6.414796 4.923010 6.488653 4.265260 27 C 5.999082 6.020805 5.672584 7.111512 4.855402 28 H 2.146784 1.082552 7.022670 7.535399 6.710783 29 H 3.858869 3.382335 6.026677 7.143721 5.258250 30 H 2.140026 3.382201 2.759766 3.390568 2.567280 31 H 6.732927 6.937256 5.685581 7.294042 5.136643 32 H 6.829331 7.235400 4.826422 6.342544 4.176032 33 H 5.635401 5.453251 6.143504 7.580657 5.370605 34 H 4.396311 4.747790 4.279902 5.807916 3.821478 35 H 5.235938 5.936046 3.143908 4.769116 2.810237 36 H 3.383249 2.146406 7.373850 8.235721 6.788341 37 H 1.082725 2.148829 5.076074 5.335104 5.012805 38 H 7.034275 6.980499 6.564943 7.983024 5.730012 39 O 6.313472 7.505832 2.605218 1.639561 2.764291 40 H 6.848765 8.045880 3.496453 2.254831 3.690047 41 O 6.566804 7.922166 2.620237 1.634057 3.510129 42 H 7.094331 8.418268 2.737125 2.241238 3.631611 11 12 13 14 15 11 C 0.000000 12 C 2.699326 0.000000 13 C 6.098601 6.834180 0.000000 14 C 6.791078 7.857617 1.397855 0.000000 15 C 6.461439 6.669702 1.398183 2.398306 0.000000 16 C 7.703047 8.621100 2.424601 1.387983 2.772139 17 C 7.414215 7.552368 2.426562 2.774842 1.388375 18 C 7.987816 8.485768 2.802102 2.404676 2.403097 19 H 6.857087 8.243205 2.148561 1.083545 3.382793 20 H 6.254007 6.083746 2.153313 3.386133 1.085020 21 H 8.390835 9.496515 3.403015 2.145115 3.854973 22 H 7.910182 7.703428 3.404818 3.857552 2.145934 23 H 8.851675 9.276370 3.885029 3.386413 3.385247 24 H 3.300338 1.091420 7.032004 8.166472 6.863625 25 H 3.571613 1.089808 7.113317 8.142634 6.745192 26 C 1.530404 2.448330 7.441258 8.233950 7.719501 27 C 2.450608 1.531332 7.844378 8.730919 7.853046 28 H 6.372220 6.533226 6.515157 6.584231 6.069008 29 H 3.693861 2.723551 7.124059 7.850287 6.782573 30 H 3.727818 4.567134 3.019161 3.594066 3.154116 31 H 2.179687 3.426947 8.248930 8.930117 8.612829 32 H 2.162640 2.738261 7.517651 8.401745 7.838408 33 H 2.736148 2.165529 8.108120 8.884128 8.079871 34 H 1.091099 3.261243 6.351951 6.873980 6.704380 35 H 1.089222 3.586339 5.770866 6.391371 6.352994 36 H 5.607894 5.130834 7.675284 8.094759 7.191665 37 H 5.626007 6.310352 4.179157 4.119761 3.988355 38 H 3.428418 2.183142 8.800940 9.741110 8.773611 39 O 5.880137 6.153339 2.858560 4.097331 3.223187 40 H 6.813144 6.953638 3.036548 4.215849 3.238324 41 O 6.230608 7.538368 2.780715 3.101163 4.047090 42 H 6.103546 7.577420 3.658367 3.972696 4.905656 16 17 18 19 20 16 C 0.000000 17 C 2.403868 0.000000 18 C 1.388749 1.388326 0.000000 19 H 2.141311 3.858329 3.383847 0.000000 20 H 3.857096 2.138494 3.381263 4.285937 0.000000 21 H 1.082840 3.385585 2.146058 2.464063 4.939932 22 H 3.386034 1.082713 2.146365 4.941039 2.459247 23 H 2.146579 2.146037 1.082936 4.277388 4.274270 24 H 9.015763 7.852973 8.877330 8.545307 6.160720 25 H 8.760748 7.477243 8.461031 8.644811 6.118962 26 C 9.169377 8.710026 9.389289 8.309068 7.366288 27 C 9.527112 8.728483 9.528449 8.980479 7.382595 28 H 6.245747 5.699350 5.796882 7.203433 6.330063 29 H 8.231645 7.218773 7.939861 8.349391 6.452436 30 H 4.191868 3.821712 4.294034 4.065547 3.340406 31 H 9.858264 9.571842 10.157597 8.917568 8.333257 32 H 9.441302 8.943272 9.689179 8.444572 7.407902 33 H 9.562496 8.819232 9.535028 9.153487 7.697179 34 H 7.652806 7.501279 7.944799 6.934825 6.621884 35 H 7.425787 7.393550 7.879772 6.308578 6.232582 36 H 8.074165 7.166871 7.625599 8.683661 7.109105 37 H 3.895491 3.756963 3.710481 4.726640 4.509262 38 H 10.558450 9.671606 10.528819 9.992130 8.227788 39 O 5.234313 4.581951 5.431991 4.400902 2.827204 40 H 5.234072 4.483500 5.344046 4.589576 2.850604 41 O 4.463875 5.168540 5.337098 2.672916 4.391481 42 H 5.343539 6.071797 6.253765 3.430090 5.160117 21 22 23 24 25 21 H 0.000000 22 H 4.281144 0.000000 23 H 2.472754 2.473248 0.000000 24 H 9.941390 7.990306 9.716518 0.000000 25 H 9.652455 7.483003 9.163434 1.751345 0.000000 26 C 9.891675 9.118673 10.251843 2.854087 3.415587 27 C 10.312245 8.961417 10.313832 2.164941 2.213754 28 H 6.639884 5.693688 5.869877 7.471733 6.122530 29 H 8.971205 7.249083 8.489373 3.757409 2.219079 30 H 4.974222 4.407780 5.126546 5.146894 4.789008 31 H 10.506108 10.019480 11.001507 3.864377 4.301048 32 H 10.205482 9.369152 10.610560 2.712155 3.800932 33 H 10.289739 9.026152 10.243597 3.051823 2.460737 34 H 8.251752 7.996152 8.728697 4.075949 3.919685 35 H 8.068936 8.012637 8.801757 3.984687 4.516506 36 H 8.642434 7.071252 7.882974 6.134777 4.529616 37 H 4.369831 4.144450 4.072474 7.078361 6.213303 38 H 11.365396 9.856197 11.315734 2.424183 2.692647 39 O 6.180527 5.175858 6.477072 5.900108 6.620286 40 H 6.176716 5.016590 6.342229 6.670151 7.340503 41 O 5.046201 6.127575 6.379886 7.531372 8.163478 42 H 5.869961 7.018005 7.297375 7.521811 8.305694 26 27 28 29 30 26 C 0.000000 27 C 1.527246 0.000000 28 H 7.437314 7.021581 0.000000 29 H 4.011084 3.039131 4.272868 0.000000 30 H 5.137914 5.359954 4.276372 4.291252 0.000000 31 H 1.091105 2.187208 7.903461 4.590554 5.879105 32 H 1.093731 2.153287 8.287111 4.843113 5.566753 33 H 2.149071 1.093447 6.384200 2.424190 5.374856 34 H 2.170713 2.833150 5.710136 3.390513 3.692994 35 H 2.197915 3.413700 6.941599 4.709316 3.800287 36 H 6.221693 5.418920 2.473625 2.450476 4.936697 37 H 6.996727 6.987529 2.480004 4.941583 2.455042 38 H 2.186833 1.091284 7.955877 3.805454 6.409375 39 O 6.811289 7.260324 8.369094 7.492291 4.349963 40 H 7.742243 8.128349 8.848089 8.216129 5.006199 41 O 7.424319 8.275568 8.676555 8.512101 4.619057 42 H 7.200486 8.185912 9.219439 8.743006 5.081786 31 32 33 34 35 31 H 0.000000 32 H 1.761023 0.000000 33 H 2.476028 3.049270 0.000000 34 H 2.446400 3.059467 2.680441 0.000000 35 H 2.658593 2.446291 3.790848 1.765233 0.000000 36 H 6.641288 7.138462 4.627963 4.981176 6.480124 37 H 7.580818 7.645788 6.660426 5.182953 5.848501 38 H 2.592468 2.480742 1.762687 3.849125 4.294881 39 O 7.734888 6.480455 7.884289 6.581095 5.479227 40 H 8.680478 7.404989 8.743787 7.490026 6.431381 41 O 8.090116 7.219135 8.750532 6.700579 5.480531 42 H 7.795700 6.911998 8.716334 6.633487 5.243710 36 37 38 39 40 36 H 0.000000 37 H 4.283016 0.000000 38 H 6.169601 8.039227 0.000000 39 O 8.805539 6.370033 7.988555 0.000000 40 H 9.409739 6.812064 8.839065 0.959839 0.000000 41 O 9.547289 6.338912 9.138021 2.747727 3.096643 42 H 9.938928 6.949025 9.000731 3.172184 3.629586 41 42 41 O 0.000000 42 H 0.960254 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3425499 0.1728574 0.1279179 Leave Link 202 at Thu Mar 1 17:53:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1932.9327957206 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028922948 Hartrees. Nuclear repulsion after empirical dispersion term = 1932.9299034258 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3738 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 264 GePol: Fraction of low-weight points (<1% of avg) = 7.06% GePol: Cavity surface area = 418.338 Ang**2 GePol: Cavity volume = 522.058 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158231778 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1932.9140802479 Hartrees. Leave Link 301 at Thu Mar 1 17:53:45 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43126 LenP2D= 92459. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.47D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 17:53:48 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 17:53:48 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000131 0.000002 0.000106 Rot= 1.000000 -0.000008 0.000002 -0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46468330132 Leave Link 401 at Thu Mar 1 17:53:57 2018, MaxMem= 3087007744 cpu: 94.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2316. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 2742 905. Iteration 1 A^-1*A deviation from unit magnitude is 1.47D-14 for 2359. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-12 for 2908 941. E= -1479.02822403430 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02822403430 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.90D-06 MaxDP=3.26D-04 OVMax= 7.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.90D-06 CP: 1.00D+00 E= -1479.02824713700 Delta-E= -0.000023102692 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02824713700 IErMin= 2 ErrMin= 3.79D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-07 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.111D+01 Coeff: -0.114D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=5.51D-05 DE=-2.31D-05 OVMax= 2.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.11D+00 E= -1479.02824820775 Delta-E= -0.000001070758 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02824820775 IErMin= 3 ErrMin= 8.61D-06 ErrMax= 8.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-08 BMatP= 4.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-01 0.301D+00 0.742D+00 Coeff: -0.426D-01 0.301D+00 0.742D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.89D-07 MaxDP=4.10D-05 DE=-1.07D-06 OVMax= 7.09D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.44D-07 CP: 1.00D+00 1.14D+00 9.22D-01 E= -1479.02824826987 Delta-E= -0.000000062114 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02824826987 IErMin= 4 ErrMin= 4.38D-06 ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.907D-01 0.381D+00 0.707D+00 Coeff: 0.292D-02-0.907D-01 0.381D+00 0.707D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=1.68D-05 DE=-6.21D-08 OVMax= 2.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.14D+00 1.08D+00 8.42D-01 E= -1479.02824829706 Delta-E= -0.000000027192 Rises=F Damp=F DIIS: error= 9.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02824829706 IErMin= 5 ErrMin= 9.30D-07 ErrMax= 9.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 3.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.411D-01 0.860D-01 0.211D+00 0.742D+00 Coeff: 0.266D-02-0.411D-01 0.860D-01 0.211D+00 0.742D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=3.30D-06 DE=-2.72D-08 OVMax= 6.88D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.15D-08 CP: 1.00D+00 1.14D+00 1.10D+00 8.82D-01 1.01D+00 E= -1479.02824829760 Delta-E= -0.000000000540 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02824829760 IErMin= 6 ErrMin= 3.37D-07 ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 6.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-03-0.473D-02-0.137D-01-0.751D-02 0.293D+00 0.732D+00 Coeff: 0.678D-03-0.473D-02-0.137D-01-0.751D-02 0.293D+00 0.732D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.56D-06 DE=-5.40D-10 OVMax= 4.65D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.14D+00 1.10D+00 8.94D-01 1.10D+00 CP: 9.49D-01 E= -1479.02824829782 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02824829782 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-04 0.357D-02-0.159D-01-0.299D-01 0.132D-01 0.267D+00 Coeff-Com: 0.762D+00 Coeff: -0.858D-04 0.357D-02-0.159D-01-0.299D-01 0.132D-01 0.267D+00 Coeff: 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.17D-09 MaxDP=5.67D-07 DE=-2.15D-10 OVMax= 1.37D-06 Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1479.02824830 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0035 KE= 1.473801672078D+03 PE=-7.345546157277D+03 EE= 2.459802156654D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 18:06:30 2018, MaxMem= 3087007744 cpu: 8963.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 18:06:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58201400D+02 Leave Link 801 at Thu Mar 1 18:06:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 18:06:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 18:06:30 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 18:06:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 18:06:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43126 LenP2D= 92459. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 18:06:53 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 18:06:53 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 18:10:57 2018, MaxMem= 3087007744 cpu: 2927.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.25170684D-01-4.30890125D-02 3.11633756D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000178644 -0.000205605 -0.000041172 2 6 -0.000009189 -0.000027425 -0.000009824 3 6 0.000033437 -0.000002199 -0.000066884 4 6 0.000023926 -0.000047944 0.000051699 5 6 0.000108247 -0.000014166 -0.000064266 6 6 0.000098440 -0.000053569 0.000058046 7 6 0.000138737 -0.000042230 -0.000001741 8 8 -0.000246797 0.000057984 -0.000213315 9 14 -0.000343111 0.000165488 -0.000178785 10 1 -0.000017530 -0.000004445 -0.000006077 11 6 0.000143762 -0.000098870 0.000071889 12 6 -0.000089391 0.000083538 0.000010870 13 6 -0.000044383 0.000028682 -0.000043717 14 6 -0.000068831 0.000063854 -0.000034408 15 6 0.000074219 -0.000063058 -0.000023753 16 6 0.000033770 0.000014027 -0.000004078 17 6 0.000178726 -0.000114662 0.000006873 18 6 0.000155626 -0.000081494 0.000018086 19 1 -0.000012380 0.000013232 -0.000002962 20 1 0.000007539 -0.000007938 -0.000002732 21 1 0.000001445 0.000003767 0.000000423 22 1 0.000021882 -0.000017857 0.000000707 23 1 0.000020023 -0.000010958 0.000002080 24 1 -0.000009080 -0.000009213 -0.000002163 25 1 -0.000023581 0.000017153 -0.000012075 26 6 0.000274011 -0.000075694 0.000245215 27 6 0.000096762 0.000130963 0.000255092 28 1 0.000016347 -0.000004436 -0.000000412 29 1 -0.000000365 0.000002623 -0.000009862 30 1 -0.000000183 -0.000005163 0.000008062 31 1 0.000030150 0.000003960 0.000037523 32 1 0.000032751 -0.000021935 0.000020443 33 1 0.000001915 0.000025814 0.000023534 34 1 0.000003628 -0.000001708 0.000008174 35 1 0.000024245 -0.000014391 0.000000153 36 1 0.000011330 0.000000000 -0.000009572 37 1 0.000010929 -0.000006035 0.000008907 38 1 0.000011117 0.000013983 0.000028741 39 8 -0.000217841 0.000117101 -0.000078166 40 1 -0.000011072 0.000006890 0.000000239 41 8 -0.000259112 0.000168350 -0.000047170 42 1 -0.000021476 0.000013585 -0.000003620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343111 RMS 0.000088690 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 18:10:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 300 Point Number: 103 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.050880 -0.390060 -1.080238 2 6 2.050795 -0.509566 0.748550 3 6 3.192540 -0.614738 1.541782 4 6 0.802004 -0.501370 1.372140 5 6 3.086959 -0.706871 2.922814 6 6 0.694538 -0.605595 2.751864 7 6 1.838423 -0.704122 3.530924 8 8 -1.116053 -0.459247 -1.791016 9 14 -2.347707 0.577919 -1.562885 10 1 -0.205764 -0.121031 -1.774937 11 6 2.169650 -2.186176 -1.592390 12 6 3.816985 -0.048227 -1.549700 13 6 -2.701690 1.010569 0.208662 14 6 -3.621399 0.275172 0.961874 15 6 -2.040839 2.074196 0.830666 16 6 -3.875760 0.593636 2.288666 17 6 -2.291689 2.396992 2.157491 18 6 -3.212745 1.657250 2.886796 19 1 -4.152141 -0.547855 0.498184 20 1 -1.317702 2.659007 0.271794 21 1 -4.595822 0.016619 2.855327 22 1 -1.771180 3.225197 2.621620 23 1 -3.414573 1.910031 3.920294 24 1 3.789134 0.556088 -2.458119 25 1 4.325702 0.546162 -0.791024 26 6 3.407580 -2.272221 -2.488081 27 6 4.477850 -1.399704 -1.835610 28 1 1.759310 -0.775703 4.608205 29 1 4.176054 -0.625338 1.087674 30 1 -0.098284 -0.410093 0.773752 31 1 3.736957 -3.304799 -2.613795 32 1 3.175598 -1.879253 -3.482067 33 1 4.797329 -1.866503 -0.899844 34 1 2.294285 -2.804870 -0.702344 35 1 1.256619 -2.499051 -2.097254 36 1 3.983347 -0.783689 3.525423 37 1 -0.284318 -0.597650 3.214540 38 1 5.361002 -1.289397 -2.467098 39 8 -1.946749 1.936679 -2.388211 40 1 -2.526023 2.697979 -2.309753 41 8 -3.699877 -0.160407 -2.107544 42 1 -3.611811 -0.717314 -2.884838 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.45951 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. Point Number104 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 18:10:58 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.049613 -0.391496 -1.080505 2 6 0 2.050622 -0.510059 0.748373 3 6 0 3.193132 -0.614728 1.540597 4 6 0 0.802413 -0.502278 1.373065 5 6 0 3.088891 -0.707058 2.921688 6 6 0 0.696276 -0.606588 2.752912 7 6 0 1.840892 -0.704855 3.530913 8 8 0 -1.119403 -0.458495 -1.793907 9 14 0 -2.350328 0.579199 -1.564262 10 1 0 -0.208654 -0.121682 -1.776246 11 6 0 2.172236 -2.187924 -1.591044 12 6 0 3.815251 -0.046733 -1.549523 13 6 0 -2.702490 1.011032 0.207851 14 6 0 -3.622607 0.276318 0.961226 15 6 0 -2.039453 2.073076 0.830236 16 6 0 -3.875177 0.593851 2.288585 17 6 0 -2.288474 2.394912 2.157637 18 6 0 -3.209912 1.655823 2.887129 19 1 0 -4.155022 -0.545458 0.497236 20 1 0 -1.315986 2.657352 0.271224 21 1 0 -4.595560 0.017367 2.855381 22 1 0 -1.766219 3.221833 2.622093 23 1 0 -3.410288 1.907854 3.921093 24 1 0 3.786796 0.554949 -2.459675 25 1 0 4.321728 0.551002 -0.791965 26 6 0 3.412426 -2.273544 -2.483712 27 6 0 4.479624 -1.397378 -1.831107 28 1 0 1.762768 -0.776624 4.608256 29 1 0 4.176223 -0.624769 1.085597 30 1 0 -0.098461 -0.411286 0.775488 31 1 0 3.744076 -3.305772 -2.606244 32 1 0 3.181882 -1.883421 -3.479142 33 1 0 4.798414 -1.861452 -0.893763 34 1 0 2.295376 -2.805526 -0.700048 35 1 0 1.260827 -2.502477 -2.097797 36 1 0 3.985860 -0.783585 3.523472 37 1 0 -0.282145 -0.599003 3.216511 38 1 0 5.363693 -1.286580 -2.461236 39 8 0 -1.949651 1.938250 -2.389254 40 1 0 -2.528551 2.699719 -2.309662 41 8 0 -3.703356 -0.158124 -2.108166 42 1 0 -3.616376 -0.714594 -2.885893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832716 0.000000 3 C 2.868387 1.394240 0.000000 4 C 2.754593 1.395825 2.399218 0.000000 5 C 4.146954 2.416633 1.388093 2.769142 0.000000 6 C 4.070979 2.421106 2.775620 1.387849 2.400664 7 C 4.626763 2.797225 2.407911 2.403286 1.388762 8 O 3.249014 4.063853 5.453557 3.704728 6.325216 9 Si 4.531638 5.089511 6.464949 4.442664 7.166820 10 H 2.378366 3.410112 4.776682 3.329455 5.769494 11 C 1.871587 2.881474 3.650254 3.674746 4.837146 12 C 1.859117 2.934094 3.202888 4.222112 4.577702 13 C 5.119514 5.019756 6.259206 3.991513 6.622450 14 C 6.065370 5.731424 6.898110 4.511832 7.060782 15 C 5.142519 4.838181 5.925271 3.873411 6.197033 16 C 6.886567 6.221412 7.209794 4.890759 7.112765 17 C 6.088401 5.408571 6.283842 4.308462 6.254762 18 C 6.899002 6.077709 6.925859 4.800890 6.727505 19 H 6.403941 6.210825 7.422181 5.034393 7.640573 20 H 4.738132 4.646957 5.714014 3.960420 6.143871 21 H 7.734124 6.992095 7.924135 5.621869 7.718806 22 H 6.428526 5.657395 6.362703 4.693287 6.252842 23 H 7.753290 6.762691 7.458909 5.481609 7.076433 24 H 2.411571 3.800015 4.209841 4.971334 5.571248 25 H 2.476705 2.942178 2.841391 4.264074 4.110210 26 C 2.714472 3.925654 4.358306 4.982397 5.637101 27 C 2.734987 3.652547 3.692695 4.958810 4.999975 28 H 5.708993 3.879770 3.388610 3.385853 2.146614 29 H 3.044484 2.155239 1.083325 3.388249 2.135484 30 H 2.838894 2.151522 3.385463 1.084874 3.853942 31 H 3.700283 4.683722 4.974088 5.687518 6.143339 32 H 3.043244 4.586693 5.177596 5.577934 6.508695 33 H 3.122747 3.474656 3.171334 4.791021 4.337368 34 H 2.456153 2.725252 3.259763 3.439722 4.260306 35 H 2.472511 3.562891 4.531591 4.032100 5.635653 36 H 5.009929 3.394280 2.142131 3.851975 1.082845 37 H 4.893311 3.397266 3.858300 2.141008 3.385628 38 H 3.700097 4.677714 4.601890 6.010180 5.872516 39 O 4.809849 5.642792 6.957704 5.261661 7.784001 40 H 5.659153 6.373623 7.651647 5.908518 8.398143 41 O 5.848692 6.433657 7.815594 5.704329 8.469675 42 H 5.955438 6.735324 8.122388 6.140806 8.870663 6 7 8 9 10 6 C 0.000000 7 C 1.387476 0.000000 8 O 4.898182 6.097356 0.000000 9 Si 5.415338 6.721305 1.626260 0.000000 10 H 4.644062 5.718975 0.971195 2.263390 0.000000 11 C 4.852735 5.342633 3.723837 5.302006 3.157894 12 C 5.343444 5.490177 4.957830 6.197287 4.030984 13 C 4.543747 5.884669 2.944946 1.857656 3.382144 14 C 4.758404 6.116847 3.794303 2.844033 4.393999 15 C 4.285031 5.483396 3.760515 2.839355 3.868144 16 C 4.749193 5.991949 5.036711 4.143648 5.520709 17 C 4.274586 5.342855 5.012321 4.141639 5.112175 18 C 4.516063 5.612297 5.545509 4.659709 5.823585 19 H 5.350412 6.721577 3.804193 2.961681 4.574071 20 H 4.567415 5.647645 3.743249 2.959323 3.625099 21 H 5.329479 6.511978 5.824602 4.988985 6.380928 22 H 4.553878 5.408889 5.784828 4.985004 5.740251 23 H 4.954889 5.878212 6.596134 5.742644 6.843182 24 H 6.170215 6.423457 5.053821 6.202148 4.109565 25 H 5.200968 5.139942 5.623956 6.716663 4.684621 26 C 6.130127 6.411414 4.930285 6.495603 4.271211 27 C 5.996024 6.016125 5.677322 7.115216 4.859049 28 H 2.146769 1.082553 7.028214 7.540278 6.713964 29 H 3.858795 3.382270 6.030161 7.146129 5.260265 30 H 2.140083 3.382254 2.765202 3.395055 2.570479 31 H 6.730174 6.931925 5.693883 7.302088 5.143093 32 H 6.829864 7.233820 4.834407 6.351111 4.183218 33 H 5.630316 5.446321 6.148097 7.583591 5.373668 34 H 4.394927 4.745567 4.285533 5.812555 3.825100 35 H 5.238559 5.937197 3.152096 4.777220 2.816196 36 H 3.383261 2.146425 7.378612 8.239508 6.791103 37 H 1.082722 2.148799 5.081833 5.340537 5.016060 38 H 7.030968 6.975269 6.569748 7.986977 5.733869 39 O 6.318149 7.510166 2.605406 1.639565 2.765894 40 H 6.852797 8.049564 3.496572 2.254770 3.691444 41 O 6.571755 7.926968 2.620266 1.634063 3.510618 42 H 7.099772 8.423614 2.737315 2.241314 3.632551 11 12 13 14 15 11 C 0.000000 12 C 2.699244 0.000000 13 C 6.101827 6.832874 0.000000 14 C 6.794613 7.856841 1.397854 0.000000 15 C 6.461968 6.665913 1.398184 2.398307 0.000000 16 C 7.704609 8.618822 2.424601 1.387985 2.772142 17 C 7.413024 7.547193 2.426561 2.774843 1.388374 18 C 7.987236 8.481479 2.802100 2.404673 2.403099 19 H 6.862420 8.243980 2.148548 1.083544 3.382786 20 H 6.253993 6.079209 2.153318 3.386137 1.085024 21 H 8.392679 9.494684 3.403014 2.145114 3.854976 22 H 7.907428 7.696668 3.404821 3.857553 2.145938 23 H 8.850063 9.271270 3.885027 3.386414 3.385245 24 H 3.299193 1.091425 7.030970 8.165749 6.861006 25 H 3.572193 1.089817 7.109915 8.140122 6.738906 26 C 1.530444 2.448197 7.444807 8.237784 7.719996 27 C 2.450843 1.531314 7.844778 8.731811 7.850169 28 H 6.371087 6.531743 6.519034 6.588761 6.070511 29 H 3.691047 2.721816 7.124814 7.851698 6.780722 30 H 3.730011 4.566805 3.020955 3.595400 3.153173 31 H 2.179655 3.426815 8.253008 8.934552 8.613397 32 H 2.162642 2.738249 7.523138 8.407283 7.841361 33 H 2.736712 2.165603 8.107297 8.883954 8.075215 34 H 1.091087 3.262294 6.353665 6.876054 6.703228 35 H 1.089224 3.585577 5.776560 6.397441 6.356172 36 H 5.605326 5.129068 7.677761 8.097979 7.191552 37 H 5.626832 6.309416 4.183577 4.124462 3.990294 38 H 3.428564 2.183143 8.801497 9.742149 8.770840 39 O 5.886629 6.154624 2.858575 4.097135 3.223563 40 H 6.819300 6.954468 3.036410 4.215275 3.238960 41 O 6.237794 7.540155 2.780755 3.101037 4.047350 42 H 6.111903 7.580304 3.658446 3.972690 4.905855 16 17 18 19 20 16 C 0.000000 17 C 2.403870 0.000000 18 C 1.388746 1.388330 0.000000 19 H 2.141324 3.858330 3.383853 0.000000 20 H 3.857102 2.138495 3.381269 4.285930 0.000000 21 H 1.082841 3.385589 2.146058 2.464080 4.939939 22 H 3.386033 1.082713 2.146365 4.941040 2.459254 23 H 2.146580 2.146036 1.082936 4.277402 4.274271 24 H 9.014062 7.849455 8.874354 8.545566 6.157620 25 H 8.756761 7.469600 8.454700 8.644047 6.111538 26 C 9.170929 8.708436 9.388356 8.314963 7.366226 27 C 9.525731 8.723456 9.524324 8.983544 7.379005 28 H 6.248639 5.698836 5.797122 7.209310 6.330937 29 H 8.231479 7.215265 7.937355 8.352371 6.449797 30 H 4.190865 3.818539 4.291049 4.068306 3.339639 31 H 9.859991 9.569954 10.156403 8.924499 8.333241 32 H 9.444874 8.944395 9.690753 8.451739 7.410444 33 H 9.559656 8.812018 9.528885 9.155913 7.691727 34 H 7.652674 7.498173 7.942271 6.938951 6.620298 35 H 7.430083 7.395315 7.882161 6.316293 6.235068 36 H 8.075777 7.164887 7.624617 8.688427 7.108216 37 H 3.897926 3.756341 3.710061 4.732495 4.510808 38 H 10.557155 9.666593 10.524706 9.995387 8.224296 39 O 5.234237 4.582309 5.432149 4.400488 2.827858 40 H 5.233733 4.484117 5.344213 4.588601 2.851855 41 O 4.463901 5.168846 5.337309 2.672480 4.391804 42 H 5.343616 6.072030 6.253949 3.429914 5.160349 21 22 23 24 25 21 H 0.000000 22 H 4.281145 0.000000 23 H 2.472762 2.473238 0.000000 24 H 9.939955 7.985775 9.713010 0.000000 25 H 9.649141 7.473434 9.156311 1.751407 0.000000 26 C 9.893534 9.115195 10.249636 2.853263 3.415685 27 C 10.311335 8.954253 10.308398 2.164876 2.213805 28 H 6.643141 5.690892 5.868485 7.471641 6.121540 29 H 8.971546 7.243602 8.485833 3.756640 2.220101 30 H 4.973288 4.403512 5.122640 5.147340 4.787585 31 H 10.508193 10.015412 10.998770 3.863739 4.301163 32 H 10.209201 9.368692 10.611030 2.711251 3.800867 33 H 10.287506 9.016398 10.235882 3.051958 2.461205 34 H 8.251957 7.991385 8.724993 4.075955 3.921840 35 H 8.073466 8.012996 8.803260 3.982378 4.516420 36 H 8.644572 7.066984 7.880669 6.134277 4.529562 37 H 4.372171 4.141811 4.070141 7.078628 6.211765 38 H 11.364568 9.848942 11.310228 2.424425 2.692372 39 O 6.180358 5.176372 6.477257 5.901297 6.618608 40 H 6.176181 5.017565 6.342462 6.671293 7.338031 41 O 5.046150 6.127966 6.380135 7.532225 8.163162 42 H 5.869991 7.018294 7.297586 7.523321 8.306609 26 27 28 29 30 26 C 0.000000 27 C 1.527243 0.000000 28 H 7.433583 7.016555 0.000000 29 H 4.005224 3.032514 4.272815 0.000000 30 H 5.139719 5.359624 4.276418 4.291231 0.000000 31 H 1.091100 2.187198 7.897542 4.583036 5.880412 32 H 1.093722 2.153228 8.285221 4.838364 5.570432 33 H 2.149121 1.093438 6.376849 2.415445 5.372966 34 H 2.170774 2.834274 5.707732 3.388482 3.693243 35 H 2.197889 3.413652 6.942742 4.707369 3.804801 36 H 6.215712 5.412215 2.473650 2.450448 4.936770 37 H 6.996176 6.985005 2.479953 4.941507 2.455111 38 H 2.186789 1.091291 7.950121 3.798435 6.409184 39 O 6.819091 7.264538 8.373633 7.494664 4.354632 40 H 7.749764 8.132018 8.852003 8.217907 5.010174 41 O 7.433060 8.280922 8.681669 8.515025 4.623291 42 H 7.210834 8.192922 9.225036 8.746737 5.086594 31 32 33 34 35 31 H 0.000000 32 H 1.760993 0.000000 33 H 2.475940 3.049237 0.000000 34 H 2.445927 3.059336 2.682162 0.000000 35 H 2.659008 2.445771 3.791455 1.765172 0.000000 36 H 6.632745 7.133907 4.618875 4.978363 6.479125 37 H 7.579019 7.647286 6.655840 5.181872 5.851996 38 H 2.592551 2.480454 1.762666 3.850136 4.294648 39 O 7.743732 6.490428 7.887370 6.586128 5.487456 40 H 8.689058 7.414978 8.746054 7.494588 6.439497 41 O 8.100618 7.229296 8.755352 6.706439 5.489919 42 H 7.808243 6.923468 8.723104 6.640687 5.254021 36 37 38 39 40 36 H 0.000000 37 H 4.283008 0.000000 38 H 6.161831 8.036483 0.000000 39 O 8.809030 6.375173 7.993104 0.000000 40 H 9.412566 6.816633 8.843136 0.959841 0.000000 41 O 9.551471 6.344387 9.143820 2.747595 3.096456 42 H 9.943778 6.954840 9.008282 3.172098 3.629455 41 42 41 O 0.000000 42 H 0.960251 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3425088 0.1727849 0.1278704 Leave Link 202 at Thu Mar 1 18:10:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1932.7494735850 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028917611 Hartrees. Nuclear repulsion after empirical dispersion term = 1932.7465818239 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3741 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 273 GePol: Fraction of low-weight points (<1% of avg) = 7.30% GePol: Cavity surface area = 418.424 Ang**2 GePol: Cavity volume = 522.158 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158242577 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1932.7307575662 Hartrees. Leave Link 301 at Thu Mar 1 18:10:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43122 LenP2D= 92453. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.47D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 18:11:01 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 18:11:02 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000131 0.000003 0.000106 Rot= 1.000000 -0.000009 0.000002 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46472973169 Leave Link 401 at Thu Mar 1 18:11:10 2018, MaxMem= 3087007744 cpu: 93.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 6.12D-15 for 2280 74. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 797. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-12 for 2910 942. E= -1479.02825411161 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02825411161 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=3.22D-04 OVMax= 7.42D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.84D-06 CP: 1.00D+00 E= -1479.02827724918 Delta-E= -0.000023137567 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02827724918 IErMin= 2 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=5.55D-05 DE=-2.31D-05 OVMax= 2.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.11D+00 E= -1479.02827832549 Delta-E= -0.000001076315 Rises=F Damp=F DIIS: error= 8.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02827832549 IErMin= 3 ErrMin= 8.72D-06 ErrMax= 8.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-08 BMatP= 4.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-01 0.304D+00 0.739D+00 Coeff: -0.430D-01 0.304D+00 0.739D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.94D-07 MaxDP=4.12D-05 DE=-1.08D-06 OVMax= 7.23D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.48D-07 CP: 1.00D+00 1.14D+00 9.19D-01 E= -1479.02827838924 Delta-E= -0.000000063748 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02827838924 IErMin= 4 ErrMin= 4.41D-06 ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 8.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.916D-01 0.378D+00 0.711D+00 Coeff: 0.297D-02-0.916D-01 0.378D+00 0.711D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=1.68D-05 DE=-6.37D-08 OVMax= 2.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.14D+00 1.08D+00 8.45D-01 E= -1479.02827841689 Delta-E= -0.000000027655 Rises=F Damp=F DIIS: error= 9.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02827841689 IErMin= 5 ErrMin= 9.35D-07 ErrMax= 9.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-10 BMatP= 3.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.415D-01 0.857D-01 0.213D+00 0.741D+00 Coeff: 0.268D-02-0.415D-01 0.857D-01 0.213D+00 0.741D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=3.33D-06 DE=-2.77D-08 OVMax= 6.81D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.14D+00 1.10D+00 8.85D-01 1.01D+00 E= -1479.02827841752 Delta-E= -0.000000000623 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02827841752 IErMin= 6 ErrMin= 3.37D-07 ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 6.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-03-0.475D-02-0.136D-01-0.769D-02 0.294D+00 0.732D+00 Coeff: 0.681D-03-0.475D-02-0.136D-01-0.769D-02 0.294D+00 0.732D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.59D-06 DE=-6.23D-10 OVMax= 4.67D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.14D+00 1.10D+00 8.97D-01 1.10D+00 CP: 9.48D-01 E= -1479.02827841769 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02827841769 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-04 0.360D-02-0.158D-01-0.301D-01 0.138D-01 0.267D+00 Coeff-Com: 0.761D+00 Coeff: -0.863D-04 0.360D-02-0.158D-01-0.301D-01 0.138D-01 0.267D+00 Coeff: 0.761D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=5.66D-07 DE=-1.72D-10 OVMax= 1.36D-06 Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1479.02827842 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0035 KE= 1.473801334936D+03 PE=-7.345178438453D+03 EE= 2.459618067534D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 18:23:43 2018, MaxMem= 3087007744 cpu: 8972.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 18:23:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57220161D+02 Leave Link 801 at Thu Mar 1 18:23:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 18:23:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 18:23:44 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 18:23:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 18:23:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43122 LenP2D= 92453. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 18:24:07 2018, MaxMem= 3087007744 cpu: 266.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 18:24:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 18:28:12 2018, MaxMem= 3087007744 cpu: 2929.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.27790738D-01-4.34093018D-02 3.13853197D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000175795 -0.000206829 -0.000035474 2 6 -0.000010275 -0.000027488 -0.000007926 3 6 0.000031019 0.000003157 -0.000062229 4 6 0.000021303 -0.000051695 0.000050956 5 6 0.000102717 -0.000006826 -0.000059685 6 6 0.000093206 -0.000055452 0.000057178 7 6 0.000132052 -0.000038385 -0.000000153 8 8 -0.000237281 0.000057009 -0.000209389 9 14 -0.000327114 0.000161481 -0.000174029 10 1 -0.000017242 -0.000004570 -0.000005827 11 6 0.000139310 -0.000097771 0.000071811 12 6 -0.000088925 0.000079691 0.000010075 13 6 -0.000040006 0.000027336 -0.000042464 14 6 -0.000065143 0.000062141 -0.000034008 15 6 0.000075175 -0.000062669 -0.000022631 16 6 0.000033617 0.000014103 -0.000004934 17 6 0.000175697 -0.000112530 0.000006771 18 6 0.000151939 -0.000079662 0.000016650 19 1 -0.000011830 0.000013019 -0.000002929 20 1 0.000007655 -0.000007883 -0.000002615 21 1 0.000001429 0.000003786 0.000000242 22 1 0.000021349 -0.000017656 0.000000608 23 1 0.000019440 -0.000010703 0.000001828 24 1 -0.000009084 -0.000008772 -0.000002025 25 1 -0.000023067 0.000016220 -0.000011816 26 6 0.000261169 -0.000071091 0.000234037 27 6 0.000090324 0.000127980 0.000240580 28 1 0.000015600 -0.000003965 -0.000000329 29 1 -0.000000561 0.000003171 -0.000009402 30 1 -0.000000365 -0.000005736 0.000007729 31 1 0.000028855 0.000004186 0.000035672 32 1 0.000031036 -0.000020760 0.000019680 33 1 0.000001893 0.000025016 0.000022202 34 1 0.000004040 -0.000001930 0.000008217 35 1 0.000023898 -0.000014791 0.000000765 36 1 0.000010709 0.000000991 -0.000009074 37 1 0.000010421 -0.000006416 0.000008613 38 1 0.000010339 0.000013835 0.000026920 39 8 -0.000208012 0.000115277 -0.000074424 40 1 -0.000010346 0.000006651 0.000000486 41 8 -0.000248470 0.000165129 -0.000046207 42 1 -0.000020676 0.000013401 -0.000003451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327114 RMS 0.000085605 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 18:28:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 300 Point Number: 104 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.049613 -0.391496 -1.080505 2 6 2.050622 -0.510059 0.748373 3 6 3.193132 -0.614728 1.540597 4 6 0.802413 -0.502278 1.373065 5 6 3.088891 -0.707058 2.921688 6 6 0.696276 -0.606588 2.752912 7 6 1.840892 -0.704855 3.530913 8 8 -1.119403 -0.458495 -1.793907 9 14 -2.350328 0.579199 -1.564262 10 1 -0.208654 -0.121682 -1.776246 11 6 2.172236 -2.187924 -1.591044 12 6 3.815251 -0.046733 -1.549523 13 6 -2.702490 1.011032 0.207851 14 6 -3.622607 0.276318 0.961226 15 6 -2.039453 2.073076 0.830236 16 6 -3.875177 0.593851 2.288585 17 6 -2.288474 2.394912 2.157637 18 6 -3.209912 1.655823 2.887129 19 1 -4.155022 -0.545458 0.497236 20 1 -1.315986 2.657352 0.271224 21 1 -4.595560 0.017367 2.855381 22 1 -1.766219 3.221833 2.622093 23 1 -3.410288 1.907854 3.921093 24 1 3.786796 0.554949 -2.459675 25 1 4.321728 0.551002 -0.791965 26 6 3.412426 -2.273544 -2.483712 27 6 4.479624 -1.397378 -1.831107 28 1 1.762768 -0.776624 4.608256 29 1 4.176223 -0.624769 1.085597 30 1 -0.098461 -0.411286 0.775488 31 1 3.744076 -3.305772 -2.606244 32 1 3.181882 -1.883421 -3.479142 33 1 4.798414 -1.861452 -0.893763 34 1 2.295376 -2.805526 -0.700048 35 1 1.260827 -2.502477 -2.097797 36 1 3.985860 -0.783585 3.523472 37 1 -0.282145 -0.599003 3.216511 38 1 5.363693 -1.286580 -2.461236 39 8 -1.949651 1.938250 -2.389254 40 1 -2.528551 2.699719 -2.309662 41 8 -3.703356 -0.158124 -2.108166 42 1 -3.616376 -0.714594 -2.885893 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.57102 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. Point Number105 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 18:28:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.048316 -0.392997 -1.080742 2 6 0 2.050421 -0.510572 0.748224 3 6 0 3.193697 -0.614618 1.539453 4 6 0 0.802789 -0.503289 1.374009 5 6 0 3.090793 -0.707114 2.920603 6 6 0 0.697978 -0.607653 2.753980 7 6 0 1.843327 -0.705543 3.530933 8 8 0 -1.122746 -0.457734 -1.796849 9 14 0 -2.352919 0.580497 -1.565652 10 1 0 -0.211529 -0.122360 -1.777554 11 6 0 2.174842 -2.189727 -1.589647 12 6 0 3.813463 -0.045250 -1.549357 13 6 0 -2.703240 1.011489 0.207035 14 6 0 -3.623791 0.277475 0.960561 15 6 0 -2.037996 2.071923 0.829812 16 6 0 -3.874575 0.594073 2.288484 17 6 0 -2.285195 2.392793 2.157786 18 6 0 -3.207042 1.654377 2.887451 19 1 0 -4.157895 -0.543028 0.496262 20 1 0 -1.314183 2.655650 0.270668 21 1 0 -4.595299 0.018137 2.855404 22 1 0 -1.761177 3.218411 2.622575 23 1 0 -3.405970 1.905655 3.921877 24 1 0 3.784372 0.553840 -2.461204 25 1 0 4.317709 0.555798 -0.792919 26 6 0 3.417216 -2.274838 -2.479388 27 6 0 4.481352 -1.395018 -1.826703 28 1 0 1.766190 -0.777474 4.608337 29 1 0 4.176365 -0.624036 1.083562 30 1 0 -0.098672 -0.412668 0.777230 31 1 0 3.751157 -3.306688 -2.598802 32 1 0 3.188029 -1.887525 -3.476218 33 1 0 4.799521 -1.856390 -0.887825 34 1 0 2.296601 -2.806225 -0.697712 35 1 0 1.265045 -2.506026 -2.098208 36 1 0 3.988344 -0.783257 3.521571 37 1 0 -0.280009 -0.600492 3.218494 38 1 0 5.366289 -1.283676 -2.455528 39 8 0 -1.952522 1.939855 -2.390283 40 1 0 -2.531028 2.701500 -2.309513 41 8 0 -3.706818 -0.155800 -2.108799 42 1 0 -3.620934 -0.711825 -2.886962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832743 0.000000 3 C 2.868176 1.394256 0.000000 4 C 2.754869 1.395795 2.399210 0.000000 5 C 4.146829 2.416658 1.388064 2.769199 0.000000 6 C 4.071189 2.421070 2.775561 1.387875 2.400671 7 C 4.626797 2.797207 2.407854 2.403320 1.388768 8 O 3.251559 4.068068 5.457766 3.710000 6.330123 9 Si 4.533619 5.092530 6.467993 4.446875 7.170665 10 H 2.380272 3.412724 4.779165 3.332611 5.772344 11 C 1.871692 2.881091 3.648328 3.675576 4.835232 12 C 1.859105 2.933210 3.201411 4.221377 4.576118 13 C 5.119398 5.020642 6.260465 3.993572 6.624792 14 C 6.065414 5.732606 6.899934 4.513883 7.063768 15 C 5.140428 4.836434 5.923826 3.872716 6.196688 16 C 6.885247 6.220789 7.209886 4.890624 7.114002 17 C 6.085064 5.404994 6.280535 4.305489 6.252405 18 C 6.896164 6.074883 6.923503 4.798413 6.726103 19 H 6.405194 6.213512 7.425583 5.037897 7.645119 20 H 4.735711 4.644737 5.711870 3.959523 6.142813 21 H 7.733039 6.991804 7.924681 5.621901 7.720509 22 H 6.424100 5.652149 6.357362 4.688698 6.248215 23 H 7.749789 6.758877 7.455423 5.477983 7.073687 24 H 2.411652 3.799999 4.209447 4.971541 5.570898 25 H 2.476529 2.941576 2.841344 4.262852 4.109808 26 C 2.715036 3.924060 4.354006 4.982196 5.632425 27 C 2.734989 3.649921 3.687558 4.956972 4.994375 28 H 5.709031 3.879754 3.388561 3.385882 2.146618 29 H 3.044040 2.155218 1.083310 3.388208 2.135436 30 H 2.839366 2.151517 3.385478 1.084891 3.854016 31 H 3.700510 4.681170 4.968214 5.686401 6.136587 32 H 3.044810 4.586509 5.174677 5.579443 6.505548 33 H 3.122157 3.470653 3.164228 4.787550 4.329516 34 H 2.456019 2.724217 3.257733 3.439043 4.257841 35 H 2.472579 3.563822 4.530971 4.034963 5.635416 36 H 5.009720 3.394312 2.142124 3.852034 1.082846 37 H 4.893626 3.397236 3.858239 2.141033 3.385619 38 H 3.700310 4.675116 4.596484 6.008319 5.866267 39 O 4.812878 5.646093 6.960727 5.265983 7.787617 40 H 5.661818 6.376272 7.653996 5.912135 8.401050 41 O 5.851046 6.436944 7.819039 5.708525 8.473864 42 H 5.958564 6.739388 8.126611 6.145624 8.875535 6 7 8 9 10 6 C 0.000000 7 C 1.387466 0.000000 8 O 4.903831 6.102808 0.000000 9 Si 5.420231 6.725888 1.626254 0.000000 10 H 4.647313 5.722112 0.971166 2.263727 0.000000 11 C 4.852956 5.341633 3.730525 5.308045 3.162923 12 C 5.342401 5.488785 4.959592 6.198072 4.032193 13 C 4.547179 5.887934 2.944848 1.857659 3.381246 14 C 4.762089 6.120663 3.794611 2.844063 4.393253 15 C 4.285804 5.484072 3.759814 2.839327 3.866421 16 C 4.750692 5.993921 5.036746 4.143668 5.519406 17 C 4.272874 5.341340 5.011580 4.141617 5.110086 18 C 4.514840 5.611552 5.545085 4.659707 5.821697 19 H 5.355462 6.726835 3.804966 2.961712 4.573949 20 H 4.567798 5.647727 3.742251 2.959275 3.623313 21 H 5.331105 6.514289 5.824821 4.989013 6.379771 22 H 4.550108 5.405088 5.783853 4.984977 5.737882 23 H 4.952080 5.875910 6.595647 5.742642 6.841112 24 H 6.170335 6.423348 5.054152 6.202343 4.109969 25 H 5.199670 5.138993 5.624382 6.715282 4.684379 26 C 6.128776 6.408102 4.937507 6.502485 4.277093 27 C 5.993039 6.011557 5.682016 7.118853 4.862634 28 H 2.146754 1.082554 7.033817 7.545150 6.717153 29 H 3.858722 3.382208 6.033656 7.148482 5.262251 30 H 2.140143 3.382310 2.770675 3.399574 2.573700 31 H 6.727479 6.926718 5.702157 7.310086 5.149493 32 H 6.830359 7.232252 4.842248 6.359521 4.190259 33 H 5.625365 5.439572 6.152707 7.586519 5.376719 34 H 4.393574 4.743391 4.291322 5.817323 3.828826 35 H 5.241099 5.938298 3.160358 4.785385 2.822225 36 H 3.383273 2.146444 7.383414 8.243257 6.793853 37 H 1.082720 2.148769 5.087657 5.346003 5.019342 38 H 7.027739 6.970166 6.574467 7.990820 5.737627 39 O 6.322847 7.514479 2.605595 1.639569 2.767530 40 H 6.856817 8.053182 3.496691 2.254707 3.692864 41 O 6.576704 7.931766 2.620288 1.634070 3.511109 42 H 7.105216 8.428972 2.737490 2.241388 3.633497 11 12 13 14 15 11 C 0.000000 12 C 2.699163 0.000000 13 C 6.105041 6.831473 0.000000 14 C 6.798146 7.855990 1.397853 0.000000 15 C 6.462465 6.662015 1.398185 2.398309 0.000000 16 C 7.706159 8.616477 2.424601 1.387986 2.772145 17 C 7.411793 7.541922 2.426560 2.774844 1.388373 18 C 7.986627 8.477115 2.802097 2.404671 2.403101 19 H 6.867765 8.244689 2.148534 1.083544 3.382780 20 H 6.253939 6.074546 2.153322 3.386143 1.085027 21 H 8.394519 9.492798 3.403012 2.145114 3.854979 22 H 7.904620 7.689806 3.404824 3.857555 2.145941 23 H 8.848419 9.266102 3.885024 3.386415 3.385243 24 H 3.298084 1.091431 7.029797 8.164908 6.858231 25 H 3.572752 1.089826 7.106426 8.137541 6.732524 26 C 1.530482 2.448067 7.448274 8.241561 7.720393 27 C 2.451070 1.531297 7.845108 8.732663 7.847207 28 H 6.369965 6.530288 6.522855 6.593259 6.071915 29 H 3.688296 2.720102 7.125462 7.853042 6.778707 30 H 3.732145 4.566486 3.022767 3.596717 3.152291 31 H 2.179625 3.426689 8.257034 8.938968 8.613893 32 H 2.162643 2.738237 7.528458 8.412676 7.844136 33 H 2.737263 2.165678 8.106470 8.883810 8.070536 34 H 1.091075 3.263304 6.355463 6.878235 6.702119 35 H 1.089225 3.584842 5.782243 6.403488 6.359324 36 H 5.602811 5.127333 7.680140 8.101142 7.191272 37 H 5.627626 6.308502 4.188008 4.129160 3.992258 38 H 3.428704 2.183144 8.801950 9.743121 8.767950 39 O 5.893182 6.155841 2.858584 4.096926 3.223935 40 H 6.825505 6.955217 3.036249 4.214667 3.239569 41 O 6.245023 7.541872 2.780795 3.100902 4.047610 42 H 6.120314 7.583124 3.658523 3.972676 4.906053 16 17 18 19 20 16 C 0.000000 17 C 2.403873 0.000000 18 C 1.388742 1.388334 0.000000 19 H 2.141338 3.858331 3.383858 0.000000 20 H 3.857109 2.138497 3.381274 4.285923 0.000000 21 H 1.082841 3.385594 2.146058 2.464098 4.939945 22 H 3.386033 1.082714 2.146366 4.941042 2.459262 23 H 2.146581 2.146033 1.082936 4.277415 4.274271 24 H 9.012248 7.845792 8.871254 8.545720 6.154347 25 H 8.752716 7.461873 8.448306 8.643222 6.103999 26 C 9.172430 8.706759 9.387357 8.320815 7.366048 27 C 9.524325 8.718361 9.520161 8.986582 7.375304 28 H 6.251486 5.698202 5.797273 7.215186 6.331698 29 H 8.231237 7.211586 7.934726 8.355320 6.446957 30 H 4.189852 3.815420 4.288085 4.071024 3.338959 31 H 9.861709 9.568007 10.155180 8.931425 8.333127 32 H 9.448307 8.945351 9.692177 8.458775 7.412794 33 H 9.556863 8.804800 9.522774 9.158380 7.686220 34 H 7.652634 7.495099 7.939801 6.943210 6.618731 35 H 7.434337 7.397034 7.884498 6.323995 6.237539 36 H 8.077316 7.162715 7.623499 8.693182 7.107126 37 H 3.900360 3.755746 3.709656 4.738339 4.512389 38 H 10.555812 9.661486 10.520532 9.998586 8.220654 39 O 5.234146 4.582658 5.432292 4.400060 2.828516 40 H 5.233349 4.484695 5.344333 4.587596 2.853095 41 O 4.463917 5.169148 5.337512 2.672033 4.392132 42 H 5.343683 6.072259 6.254124 3.429726 5.160583 21 22 23 24 25 21 H 0.000000 22 H 4.281146 0.000000 23 H 2.472770 2.473228 0.000000 24 H 9.938419 7.981094 9.709384 0.000000 25 H 9.645779 7.463777 9.149133 1.751464 0.000000 26 C 9.895359 9.111617 10.247369 2.852465 3.415781 27 C 10.310419 8.947009 10.302935 2.164814 2.213859 28 H 6.646375 5.687940 5.866996 7.471537 6.120575 29 H 8.971839 7.237912 8.482168 3.755852 2.221074 30 H 4.972329 4.399314 5.118755 5.147778 4.786200 31 H 10.510288 10.011270 10.996011 3.863122 4.301278 32 H 10.212795 9.368058 10.611355 2.710377 3.800802 33 H 10.285342 9.006623 10.228211 3.052091 2.461666 34 H 8.252269 7.986621 8.721338 4.075955 3.923919 35 H 8.077952 8.013301 8.804700 3.980145 4.516338 36 H 8.646672 7.062473 7.878221 6.133762 4.529501 37 H 4.374502 4.139203 4.067820 7.078887 6.210270 38 H 11.363713 9.841580 11.304675 2.424658 2.692110 39 O 6.180170 5.176878 6.477426 5.902373 6.616871 40 H 6.175599 5.018502 6.342643 6.672310 7.335482 41 O 5.046084 6.128354 6.380373 7.532975 8.162779 42 H 5.870008 7.018579 7.297788 7.524742 8.307463 26 27 28 29 30 26 C 0.000000 27 C 1.527241 0.000000 28 H 7.429927 7.011648 0.000000 29 H 3.999508 3.026066 4.272765 0.000000 30 H 5.141469 5.359300 4.276467 4.291207 0.000000 31 H 1.091096 2.187191 7.891760 4.575722 5.881677 32 H 1.093714 2.153171 8.283349 4.833716 5.573995 33 H 2.149172 1.093430 6.369690 2.406945 5.371129 34 H 2.170834 2.835360 5.705376 3.386502 3.693494 35 H 2.197860 3.413603 6.943830 4.705458 3.809201 36 H 6.209872 5.405677 2.473674 2.450426 4.936845 37 H 6.995624 6.982538 2.479902 4.941432 2.455184 38 H 2.186746 1.091298 7.944504 3.791597 6.408992 39 O 6.826833 7.268681 8.378148 7.496959 4.359387 40 H 7.757217 8.135603 8.855845 8.219567 5.014218 41 O 7.441742 8.286216 8.686784 8.517922 4.627512 42 H 7.221128 8.199875 9.230651 8.750465 5.091378 31 32 33 34 35 31 H 0.000000 32 H 1.760964 0.000000 33 H 2.475859 3.049206 0.000000 34 H 2.445474 3.059208 2.683829 0.000000 35 H 2.659400 2.445266 3.792041 1.765111 0.000000 36 H 6.624419 7.129444 4.610032 4.975615 6.478133 37 H 7.577251 7.648719 6.651372 5.180815 5.855388 38 H 2.592635 2.480173 1.762646 3.851111 4.294418 39 O 7.752525 6.500258 7.890433 6.591291 5.495807 40 H 8.697578 7.424821 8.748286 7.499263 6.447724 41 O 8.111079 7.239311 8.760171 6.712449 5.499373 42 H 7.820747 6.934802 8.729871 6.648049 5.264417 36 37 38 39 40 36 H 0.000000 37 H 4.283000 0.000000 38 H 6.154256 8.033800 0.000000 39 O 8.812448 6.380363 7.997525 0.000000 40 H 9.415268 6.821224 8.847066 0.959843 0.000000 41 O 9.555642 6.349868 9.149514 2.747464 3.096277 42 H 9.948644 6.960659 9.015728 3.172018 3.629343 41 42 41 O 0.000000 42 H 0.960249 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3424645 0.1727154 0.1278240 Leave Link 202 at Thu Mar 1 18:28:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1932.5692907562 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028912515 Hartrees. Nuclear repulsion after empirical dispersion term = 1932.5663995047 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3734 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 261 GePol: Fraction of low-weight points (<1% of avg) = 6.99% GePol: Cavity surface area = 418.507 Ang**2 GePol: Cavity volume = 522.257 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158254804 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1932.5505740244 Hartrees. Leave Link 301 at Thu Mar 1 18:28:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43118 LenP2D= 92438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.48D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 18:28:16 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 18:28:16 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000130 0.000005 0.000105 Rot= 1.000000 -0.000009 0.000002 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46477555977 Leave Link 401 at Thu Mar 1 18:28:24 2018, MaxMem= 3087007744 cpu: 94.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 7.90D-15 for 1808 168. Iteration 1 A^-1*A deviation from unit magnitude is 1.72D-14 for 2439. Iteration 1 A^-1*A deviation from orthogonality is 4.58D-13 for 2730 939. E= -1479.02828307982 DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02828307982 IErMin= 1 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=3.17D-04 OVMax= 7.35D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.79D-06 CP: 1.00D+00 E= -1479.02830627333 Delta-E= -0.000023193503 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02830627333 IErMin= 2 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-07 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=5.60D-05 DE=-2.32D-05 OVMax= 2.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 1.11D+00 E= -1479.02830735673 Delta-E= -0.000001083402 Rises=F Damp=F DIIS: error= 8.83D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02830735673 IErMin= 3 ErrMin= 8.83D-06 ErrMax= 8.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-08 BMatP= 4.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-01 0.307D+00 0.736D+00 Coeff: -0.433D-01 0.307D+00 0.736D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=4.15D-05 DE=-1.08D-06 OVMax= 7.36D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.51D-07 CP: 1.00D+00 1.14D+00 9.17D-01 E= -1479.02830742239 Delta-E= -0.000000065661 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02830742239 IErMin= 4 ErrMin= 4.43D-06 ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 8.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.925D-01 0.376D+00 0.714D+00 Coeff: 0.303D-02-0.925D-01 0.376D+00 0.714D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=1.68D-05 DE=-6.57D-08 OVMax= 2.58D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.14D+00 1.08D+00 8.49D-01 E= -1479.02830745026 Delta-E= -0.000000027868 Rises=F Damp=F DIIS: error= 9.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02830745026 IErMin= 5 ErrMin= 9.37D-07 ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 3.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.418D-01 0.853D-01 0.214D+00 0.740D+00 Coeff: 0.270D-02-0.418D-01 0.853D-01 0.214D+00 0.740D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=3.34D-06 DE=-2.79D-08 OVMax= 6.68D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.22D-08 CP: 1.00D+00 1.14D+00 1.09D+00 8.88D-01 1.01D+00 E= -1479.02830745095 Delta-E= -0.000000000696 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02830745095 IErMin= 6 ErrMin= 3.43D-07 ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 6.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-03-0.477D-02-0.135D-01-0.786D-02 0.295D+00 0.731D+00 Coeff: 0.683D-03-0.477D-02-0.135D-01-0.786D-02 0.295D+00 0.731D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=1.62D-06 DE=-6.96D-10 OVMax= 4.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.14D+00 1.10D+00 9.00D-01 1.10D+00 CP: 9.46D-01 E= -1479.02830745123 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02830745123 IErMin= 7 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-04 0.362D-02-0.157D-01-0.303D-01 0.144D-01 0.268D+00 Coeff-Com: 0.760D+00 Coeff: -0.869D-04 0.362D-02-0.157D-01-0.303D-01 0.144D-01 0.268D+00 Coeff: 0.760D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.23D-09 MaxDP=5.60D-07 DE=-2.78D-10 OVMax= 1.34D-06 Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1479.02830745 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0035 KE= 1.473801004265D+03 PE=-7.344817005414D+03 EE= 2.459437119674D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 18:41:01 2018, MaxMem= 3087007744 cpu: 9010.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 18:41:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55913309D+02 Leave Link 801 at Thu Mar 1 18:41:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 18:41:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 18:41:02 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 18:41:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 18:41:04 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43118 LenP2D= 92438. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 18:41:26 2018, MaxMem= 3087007744 cpu: 267.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 18:41:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 18:45:30 2018, MaxMem= 3087007744 cpu: 2924.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.30474811D-01-4.37300716D-02 3.16127949D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000173136 -0.000208451 -0.000030189 2 6 -0.000011437 -0.000027647 -0.000006037 3 6 0.000028372 0.000008424 -0.000057917 4 6 0.000018760 -0.000055325 0.000049996 5 6 0.000097290 0.000000521 -0.000055308 6 6 0.000087889 -0.000057254 0.000056023 7 6 0.000125394 -0.000034453 0.000001398 8 8 -0.000227998 0.000055898 -0.000205309 9 14 -0.000311541 0.000157762 -0.000169186 10 1 -0.000017031 -0.000004717 -0.000005588 11 6 0.000135112 -0.000096874 0.000072044 12 6 -0.000088442 0.000075935 0.000009159 13 6 -0.000035909 0.000026133 -0.000041123 14 6 -0.000061394 0.000060428 -0.000033697 15 6 0.000076000 -0.000062194 -0.000021618 16 6 0.000033481 0.000014036 -0.000005738 17 6 0.000172656 -0.000110384 0.000006589 18 6 0.000148302 -0.000077825 0.000015334 19 1 -0.000011272 0.000012829 -0.000002853 20 1 0.000007716 -0.000007830 -0.000002458 21 1 0.000001403 0.000003779 0.000000113 22 1 0.000020827 -0.000017388 0.000000559 23 1 0.000018857 -0.000010432 0.000001684 24 1 -0.000009081 -0.000008361 -0.000001890 25 1 -0.000022645 0.000015372 -0.000011603 26 6 0.000249185 -0.000066994 0.000223337 27 6 0.000084335 0.000125166 0.000226498 28 1 0.000014856 -0.000003485 -0.000000165 29 1 -0.000000865 0.000003796 -0.000008759 30 1 -0.000000414 -0.000006345 0.000007504 31 1 0.000027678 0.000004438 0.000033969 32 1 0.000029406 -0.000019704 0.000018898 33 1 0.000002006 0.000024099 0.000020622 34 1 0.000004473 -0.000002112 0.000008269 35 1 0.000023420 -0.000014930 0.000001343 36 1 0.000010132 0.000001974 -0.000008540 37 1 0.000009909 -0.000006793 0.000008335 38 1 0.000009579 0.000013685 0.000025126 39 8 -0.000198230 0.000113562 -0.000070771 40 1 -0.000009601 0.000006412 0.000000701 41 8 -0.000238190 0.000162115 -0.000045404 42 1 -0.000019852 0.000013134 -0.000003348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311541 RMS 0.000082666 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 18:45:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 300 Point Number: 105 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.048316 -0.392997 -1.080742 2 6 2.050421 -0.510572 0.748224 3 6 3.193697 -0.614618 1.539453 4 6 0.802789 -0.503289 1.374009 5 6 3.090793 -0.707114 2.920603 6 6 0.697978 -0.607653 2.753980 7 6 1.843327 -0.705543 3.530933 8 8 -1.122746 -0.457734 -1.796849 9 14 -2.352919 0.580497 -1.565652 10 1 -0.211529 -0.122360 -1.777554 11 6 2.174842 -2.189727 -1.589647 12 6 3.813463 -0.045250 -1.549357 13 6 -2.703240 1.011489 0.207035 14 6 -3.623791 0.277475 0.960561 15 6 -2.037996 2.071923 0.829812 16 6 -3.874575 0.594073 2.288484 17 6 -2.285195 2.392793 2.157786 18 6 -3.207042 1.654377 2.887451 19 1 -4.157895 -0.543028 0.496262 20 1 -1.314183 2.655650 0.270668 21 1 -4.595299 0.018137 2.855404 22 1 -1.761177 3.218411 2.622575 23 1 -3.405970 1.905655 3.921877 24 1 3.784372 0.553840 -2.461204 25 1 4.317709 0.555798 -0.792919 26 6 3.417216 -2.274838 -2.479388 27 6 4.481352 -1.395018 -1.826703 28 1 1.766190 -0.777474 4.608337 29 1 4.176365 -0.624036 1.083562 30 1 -0.098672 -0.412668 0.777230 31 1 3.751157 -3.306688 -2.598802 32 1 3.188029 -1.887525 -3.476218 33 1 4.799521 -1.856390 -0.887825 34 1 2.296601 -2.806225 -0.697712 35 1 1.265045 -2.506026 -2.098208 36 1 3.988344 -0.783257 3.521571 37 1 -0.280009 -0.600492 3.218494 38 1 5.366289 -1.283676 -2.455528 39 8 -1.952522 1.939855 -2.390283 40 1 -2.531028 2.701500 -2.309513 41 8 -3.706818 -0.155800 -2.108799 42 1 -3.620934 -0.711825 -2.886962 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.68253 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. Point Number106 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 18:45:31 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.046991 -0.394566 -1.080950 2 6 0 2.050188 -0.511108 0.748106 3 6 0 3.194232 -0.614403 1.538351 4 6 0 0.803127 -0.504408 1.374968 5 6 0 3.092660 -0.707029 2.919562 6 6 0 0.699640 -0.608793 2.755064 7 6 0 1.845722 -0.706179 3.530983 8 8 0 -1.126081 -0.456966 -1.799841 9 14 0 -2.355480 0.581814 -1.567053 10 1 0 -0.214388 -0.123069 -1.778858 11 6 0 2.177473 -2.191590 -1.588195 12 6 0 3.811620 -0.043779 -1.549205 13 6 0 -2.703940 1.011938 0.206215 14 6 0 -3.624946 0.278642 0.959880 15 6 0 -2.036471 2.070740 0.829392 16 6 0 -3.873952 0.594300 2.288363 17 6 0 -2.281854 2.390638 2.157936 18 6 0 -3.204135 1.652913 2.887761 19 1 0 -4.160756 -0.540568 0.495263 20 1 0 -1.312294 2.653905 0.270127 21 1 0 -4.595037 0.018927 2.855397 22 1 0 -1.756060 3.214933 2.623068 23 1 0 -3.401622 1.903436 3.922647 24 1 0 3.781855 0.552761 -2.462709 25 1 0 4.313644 0.560548 -0.793891 26 6 0 3.421952 -2.276105 -2.475109 27 6 0 4.483037 -1.392623 -1.822409 28 1 0 1.769567 -0.778243 4.608449 29 1 0 4.176477 -0.623128 1.081575 30 1 0 -0.098919 -0.414248 0.778973 31 1 0 3.758205 -3.307549 -2.591469 32 1 0 3.194036 -1.891574 -3.473298 33 1 0 4.800667 -1.851316 -0.882044 34 1 0 2.297968 -2.806970 -0.695330 35 1 0 1.269274 -2.509705 -2.098479 36 1 0 3.990792 -0.782688 3.519724 37 1 0 -0.277917 -0.602124 3.220483 38 1 0 5.368787 -1.280681 -2.449994 39 8 0 -1.955354 1.941492 -2.391297 40 1 0 -2.533447 2.703323 -2.309307 41 8 0 -3.710260 -0.153431 -2.109446 42 1 0 -3.625477 -0.709012 -2.888043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832768 0.000000 3 C 2.867965 1.394271 0.000000 4 C 2.755140 1.395766 2.399203 0.000000 5 C 4.146703 2.416682 1.388035 2.769258 0.000000 6 C 4.071394 2.421034 2.775502 1.387902 2.400678 7 C 4.626828 2.797188 2.407797 2.403355 1.388773 8 O 3.254087 4.072302 5.461996 3.715307 6.335066 9 Si 4.535567 5.095523 6.470994 4.451086 7.174473 10 H 2.382147 3.415323 4.781629 3.335773 5.775182 11 C 1.871795 2.880715 3.646450 3.676377 4.833359 12 C 1.859094 2.932350 3.199966 4.220664 4.574569 13 C 5.119218 5.021459 6.261629 3.995598 6.627041 14 C 6.065400 5.733734 6.901692 4.515894 7.066692 15 C 5.138269 4.834598 5.922235 3.871996 6.196192 16 C 6.883873 6.220109 7.209904 4.890452 7.115164 17 C 6.081665 5.401328 6.277076 4.302492 6.249881 18 C 6.893269 6.071987 6.921035 4.795907 6.724579 19 H 6.406394 6.216158 7.428952 5.041361 7.649639 20 H 4.733222 4.642420 5.709554 3.958613 6.141580 21 H 7.731904 6.991468 7.925177 5.621897 7.722164 22 H 6.419613 5.646804 6.351836 4.684089 6.243379 23 H 7.746236 6.754996 7.451823 5.474330 7.070814 24 H 2.411729 3.799976 4.209044 4.971739 5.570538 25 H 2.476361 2.940993 2.841293 4.261668 4.109415 26 C 2.715582 3.922508 4.349824 4.981993 5.627869 27 C 2.734995 3.647378 3.682574 4.955188 4.988935 28 H 5.709065 3.879737 3.388512 3.385910 2.146622 29 H 3.043594 2.155193 1.083294 3.388166 2.135391 30 H 2.839829 2.151510 3.385492 1.084909 3.854092 31 H 3.700729 4.678693 4.962510 5.685307 6.130018 32 H 3.046321 4.586319 5.171826 5.580893 6.502467 33 H 3.121604 3.466796 3.157356 4.784202 4.321908 34 H 2.455888 2.723212 3.255759 3.438383 4.255436 35 H 2.472655 3.564725 4.530360 4.037740 5.635167 36 H 5.009511 3.394343 2.142118 3.852093 1.082848 37 H 4.893936 3.397206 3.858178 2.141058 3.385610 38 H 3.700514 4.672599 4.591242 6.006512 5.860201 39 O 4.815906 5.649378 6.963689 5.270332 7.791170 40 H 5.664468 6.378876 7.656245 5.915755 8.403848 41 O 5.853367 6.440210 7.822463 5.712704 8.478038 42 H 5.961657 6.743435 8.130826 6.150420 8.880408 6 7 8 9 10 6 C 0.000000 7 C 1.387458 0.000000 8 O 4.909528 6.108306 0.000000 9 Si 5.425127 6.730453 1.626246 0.000000 10 H 4.650573 5.725250 0.971139 2.264066 0.000000 11 C 4.853157 5.340645 3.737269 5.314121 3.167985 12 C 5.341385 5.487426 4.961293 6.198774 4.033332 13 C 4.550578 5.891132 2.944754 1.857663 3.380329 14 C 4.765739 6.124431 3.794932 2.844091 4.392490 15 C 4.286539 5.484642 3.759119 2.839299 3.864681 16 C 4.752156 5.995834 5.036801 4.143688 5.518090 17 C 4.271119 5.339702 5.010854 4.141595 5.107983 18 C 4.513577 5.610714 5.544683 4.659704 5.819797 19 H 5.360485 6.732073 3.805751 2.961741 4.573811 20 H 4.568149 5.647691 3.741251 2.959228 3.621509 21 H 5.332701 6.516561 5.825064 4.989041 6.378603 22 H 4.546292 5.401136 5.782892 4.984951 5.735501 23 H 4.949231 5.873509 6.595183 5.742639 6.839031 24 H 6.170447 6.423230 5.054382 6.202413 4.110275 25 H 5.198410 5.138071 5.624756 6.713825 4.684076 26 C 6.127449 6.404866 4.944680 6.509300 4.282908 27 C 5.990137 6.007116 5.686666 7.122424 4.866155 28 H 2.146740 1.082555 7.039472 7.550006 6.720344 29 H 3.858648 3.382146 6.037159 7.150775 5.264203 30 H 2.140206 3.382368 2.776178 3.404122 2.576940 31 H 6.724844 6.921643 5.710407 7.318041 5.155846 32 H 6.830815 7.230703 4.849945 6.367773 4.197152 33 H 5.620573 5.433033 6.157345 7.589453 5.379766 34 H 4.392250 4.741263 4.297275 5.822228 3.832661 35 H 5.243551 5.939347 3.168698 4.793615 2.828329 36 H 3.383286 2.146463 7.388251 8.246959 6.796588 37 H 1.082718 2.148740 5.093535 5.351493 5.022643 38 H 7.024599 6.965208 6.579096 7.994546 5.741283 39 O 6.327557 7.518759 2.605785 1.639574 2.769198 40 H 6.860818 8.056725 3.496808 2.254643 3.694307 41 O 6.581644 7.936555 2.620300 1.634077 3.511600 42 H 7.110650 8.434330 2.737644 2.241459 3.634439 11 12 13 14 15 11 C 0.000000 12 C 2.699082 0.000000 13 C 6.108248 6.829975 0.000000 14 C 6.801676 7.855061 1.397851 0.000000 15 C 6.462934 6.658010 1.398186 2.398311 0.000000 16 C 7.707700 8.614064 2.424601 1.387988 2.772148 17 C 7.410527 7.536559 2.426558 2.774845 1.388372 18 C 7.985993 8.472677 2.802094 2.404668 2.403102 19 H 6.873122 8.245327 2.148520 1.083543 3.382773 20 H 6.253852 6.069759 2.153327 3.386148 1.085031 21 H 8.396356 9.490856 3.403011 2.145114 3.854982 22 H 7.901766 7.682847 3.404826 3.857556 2.145946 23 H 8.846746 9.260868 3.885021 3.386416 3.385240 24 H 3.297011 1.091437 7.028480 8.163943 6.855298 25 H 3.573291 1.089835 7.102848 8.134888 6.726046 26 C 1.530519 2.447942 7.451663 8.245281 7.720698 27 C 2.451291 1.531281 7.845373 8.733479 7.844165 28 H 6.368856 6.528868 6.526613 6.597714 6.073212 29 H 3.685615 2.718414 7.125997 7.854311 6.776522 30 H 3.734218 4.566178 3.024598 3.598012 3.151478 31 H 2.179596 3.426567 8.261012 8.943365 8.614323 32 H 2.162643 2.738227 7.533612 8.417922 7.846737 33 H 2.737806 2.165758 8.105656 8.883713 8.065854 34 H 1.091063 3.264272 6.357352 6.880526 6.701059 35 H 1.089226 3.584134 5.787920 6.409511 6.362457 36 H 5.600354 5.125635 7.682412 8.104239 7.190816 37 H 5.628386 6.307614 4.192445 4.133845 3.994249 38 H 3.428839 2.183143 8.802299 9.744022 8.764944 39 O 5.899797 6.156981 2.858587 4.096706 3.224302 40 H 6.831760 6.955876 3.036067 4.214029 3.240152 41 O 6.252296 7.543512 2.780836 3.100762 4.047873 42 H 6.128774 7.585871 3.658597 3.972653 4.906249 16 17 18 19 20 16 C 0.000000 17 C 2.403876 0.000000 18 C 1.388739 1.388339 0.000000 19 H 2.141353 3.858332 3.383864 0.000000 20 H 3.857116 2.138499 3.381280 4.285916 0.000000 21 H 1.082841 3.385599 2.146058 2.464117 4.939952 22 H 3.386033 1.082714 2.146367 4.941043 2.459270 23 H 2.146582 2.146031 1.082936 4.277429 4.274271 24 H 9.010316 7.841985 8.868028 8.545761 6.150899 25 H 8.748610 7.454067 8.441850 8.642328 6.096348 26 C 9.173882 8.704999 9.386298 8.326623 7.365760 27 C 9.522898 8.713207 9.515966 8.989591 7.371497 28 H 6.254277 5.697441 5.797327 7.221047 6.332341 29 H 8.230910 7.207731 7.931967 8.358231 6.443912 30 H 4.188831 3.812366 4.285150 4.073692 3.338378 31 H 9.863418 9.566008 10.153932 8.938346 8.332925 32 H 9.451601 8.946145 9.693454 8.465674 7.414959 33 H 9.554137 8.797599 9.516717 9.160902 7.680677 34 H 7.652690 7.492064 7.937395 6.947603 6.617194 35 H 7.438549 7.398713 7.886785 6.331684 6.240005 36 H 8.078771 7.160345 7.622237 8.697914 7.105826 37 H 3.902787 3.755182 3.709264 4.744159 4.514007 38 H 10.554421 9.656289 10.516301 10.001724 8.216865 39 O 5.234039 4.582997 5.432420 4.399619 2.829176 40 H 5.232925 4.485235 5.344408 4.586565 2.854319 41 O 4.463924 5.169447 5.337707 2.671578 4.392465 42 H 5.343738 6.072484 6.254289 3.429526 5.160820 21 22 23 24 25 21 H 0.000000 22 H 4.281147 0.000000 23 H 2.472778 2.473217 0.000000 24 H 9.936778 7.976264 9.705639 0.000000 25 H 9.642368 7.454038 9.141904 1.751517 0.000000 26 C 9.897150 9.107948 10.245048 2.851696 3.415877 27 C 10.309499 8.939697 10.297452 2.164754 2.213915 28 H 6.649575 5.684825 5.865400 7.471422 6.119638 29 H 8.972076 7.232006 8.478372 3.755049 2.221999 30 H 4.971343 4.395198 5.114899 5.148205 4.784856 31 H 10.512395 10.007062 10.993234 3.862530 4.301393 32 H 10.216264 9.367259 10.611541 2.709538 3.800743 33 H 10.283264 8.996853 10.220604 3.052223 2.462123 34 H 8.252689 7.981869 8.717738 4.075947 3.925920 35 H 8.082389 8.013560 8.806080 3.977993 4.516259 36 H 8.648721 7.057710 7.875619 6.133236 4.529437 37 H 4.376815 4.136633 4.065512 7.079137 6.208820 38 H 11.362831 9.834121 11.299080 2.424876 2.691863 39 O 6.179966 5.177376 6.477578 5.903325 6.615062 40 H 6.174974 5.019402 6.342775 6.673192 7.332846 41 O 5.046009 6.128741 6.380603 7.533611 8.162322 42 H 5.870012 7.018861 7.297978 7.526058 8.308243 26 27 28 29 30 26 C 0.000000 27 C 1.527239 0.000000 28 H 7.426356 7.006876 0.000000 29 H 3.993951 3.019805 4.272718 0.000000 30 H 5.143160 5.358986 4.276519 4.291179 0.000000 31 H 1.091092 2.187185 7.886120 4.568624 5.882897 32 H 1.093706 2.153117 8.281500 4.829184 5.577441 33 H 2.149222 1.093422 6.362748 2.398720 5.369365 34 H 2.170892 2.836409 5.703070 3.384576 3.693745 35 H 2.197826 3.413555 6.944864 4.703589 3.813479 36 H 6.204184 5.399325 2.473698 2.450410 4.936922 37 H 6.995071 6.980139 2.479851 4.941356 2.455262 38 H 2.186702 1.091305 7.939045 3.784965 6.408802 39 O 6.834514 7.272747 8.382627 7.499165 4.364227 40 H 7.764598 8.139097 8.859604 8.221098 5.018332 41 O 7.450363 8.291449 8.691893 8.520790 4.631714 42 H 7.231359 8.206760 9.236270 8.754184 5.096126 31 32 33 34 35 31 H 0.000000 32 H 1.760936 0.000000 33 H 2.475778 3.049177 0.000000 34 H 2.445039 3.059084 2.685450 0.000000 35 H 2.659769 2.444774 3.792614 1.765050 0.000000 36 H 6.616321 7.125083 4.601459 4.972932 6.477149 37 H 7.575513 7.650088 6.647047 5.179780 5.858671 38 H 2.592717 2.479896 1.762626 3.852056 4.294190 39 O 7.761267 6.509941 7.893482 6.596586 5.504283 40 H 8.706038 7.434515 8.750488 7.504054 6.456068 41 O 8.121502 7.249175 8.764999 6.718616 5.508894 42 H 7.833206 6.945987 8.736635 6.655570 5.274893 36 37 38 39 40 36 H 0.000000 37 H 4.282993 0.000000 38 H 6.146902 8.031190 0.000000 39 O 8.815780 6.385597 8.001805 0.000000 40 H 9.417833 6.825831 8.850841 0.959844 0.000000 41 O 9.559797 6.355348 9.155095 2.747333 3.096107 42 H 9.953515 6.966467 9.023052 3.171946 3.629256 41 42 41 O 0.000000 42 H 0.960246 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3424167 0.1726488 0.1277789 Leave Link 202 at Thu Mar 1 18:45:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1932.3922905384 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028907680 Hartrees. Nuclear repulsion after empirical dispersion term = 1932.3893997703 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3729 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 259 GePol: Fraction of low-weight points (<1% of avg) = 6.95% GePol: Cavity surface area = 418.587 Ang**2 GePol: Cavity volume = 522.355 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158268714 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1932.3735728990 Hartrees. Leave Link 301 at Thu Mar 1 18:45:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43122 LenP2D= 92444. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.48D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 18:45:36 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 18:45:37 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000130 0.000006 0.000104 Rot= 1.000000 -0.000009 0.000002 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46482099751 Leave Link 401 at Thu Mar 1 18:45:45 2018, MaxMem= 3087007744 cpu: 93.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3416. Iteration 1 A*A^-1 deviation from orthogonality is 6.76D-15 for 1805 168. Iteration 1 A^-1*A deviation from unit magnitude is 2.29D-14 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-13 for 2577 937. E= -1479.02831097647 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02831097647 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.74D-06 MaxDP=3.11D-04 OVMax= 7.28D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.74D-06 CP: 1.00D+00 E= -1479.02833425549 Delta-E= -0.000023279017 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02833425549 IErMin= 2 ErrMin= 3.90D-05 ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=5.65D-05 DE=-2.33D-05 OVMax= 2.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.11D+00 E= -1479.02833534773 Delta-E= -0.000001092249 Rises=F Damp=F DIIS: error= 8.92D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02833534773 IErMin= 3 ErrMin= 8.92D-06 ErrMax= 8.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-08 BMatP= 4.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.310D+00 0.734D+00 Coeff: -0.436D-01 0.310D+00 0.734D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.04D-07 MaxDP=4.18D-05 DE=-1.09D-06 OVMax= 7.51D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.54D-07 CP: 1.00D+00 1.14D+00 9.15D-01 E= -1479.02833541550 Delta-E= -0.000000067762 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02833541550 IErMin= 4 ErrMin= 4.46D-06 ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 8.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.935D-01 0.373D+00 0.717D+00 Coeff: 0.308D-02-0.935D-01 0.373D+00 0.717D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=1.68D-05 DE=-6.78D-08 OVMax= 2.58D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.14D+00 1.08D+00 8.52D-01 E= -1479.02833544351 Delta-E= -0.000000028012 Rises=F Damp=F DIIS: error= 9.38D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02833544351 IErMin= 5 ErrMin= 9.38D-07 ErrMax= 9.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-10 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-02-0.422D-01 0.850D-01 0.215D+00 0.740D+00 Coeff: 0.272D-02-0.422D-01 0.850D-01 0.215D+00 0.740D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.35D-08 MaxDP=3.36D-06 DE=-2.80D-08 OVMax= 6.56D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.26D-08 CP: 1.00D+00 1.14D+00 1.09D+00 8.91D-01 1.01D+00 E= -1479.02833544438 Delta-E= -0.000000000871 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02833544438 IErMin= 6 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 6.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-03-0.479D-02-0.134D-01-0.797D-02 0.296D+00 0.730D+00 Coeff: 0.686D-03-0.479D-02-0.134D-01-0.797D-02 0.296D+00 0.730D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=1.64D-06 DE=-8.71D-10 OVMax= 4.77D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.14D+00 1.10D+00 9.03D-01 1.10D+00 CP: 9.44D-01 E= -1479.02833544450 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02833544450 IErMin= 7 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-04 0.365D-02-0.156D-01-0.304D-01 0.150D-01 0.268D+00 Coeff-Com: 0.760D+00 Coeff: -0.875D-04 0.365D-02-0.156D-01-0.304D-01 0.150D-01 0.268D+00 Coeff: 0.760D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.26D-09 MaxDP=5.54D-07 DE=-1.18D-10 OVMax= 1.32D-06 Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1479.02833544 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0035 KE= 1.473800680325D+03 PE=-7.344461945178D+03 EE= 2.459259356510D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 18:58:26 2018, MaxMem= 3087007744 cpu: 9047.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 18:58:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55149624D+02 Leave Link 801 at Thu Mar 1 18:58:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 18:58:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 18:58:27 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 18:58:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 18:58:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43122 LenP2D= 92444. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 18:58:49 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 18:58:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 19:02:53 2018, MaxMem= 3087007744 cpu: 2926.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.33231240D-01-4.40533570D-02 3.18459365D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000170476 -0.000210507 -0.000025332 2 6 -0.000012624 -0.000027769 -0.000004284 3 6 0.000025656 0.000013789 -0.000053579 4 6 0.000016146 -0.000058909 0.000048935 5 6 0.000091784 0.000007877 -0.000051034 6 6 0.000082639 -0.000058966 0.000054917 7 6 0.000118712 -0.000030452 0.000002830 8 8 -0.000219061 0.000054553 -0.000201042 9 14 -0.000296541 0.000154291 -0.000164358 10 1 -0.000016836 -0.000004871 -0.000005349 11 6 0.000131395 -0.000096252 0.000072433 12 6 -0.000088098 0.000072458 0.000008197 13 6 -0.000031995 0.000025001 -0.000039824 14 6 -0.000057760 0.000058745 -0.000033322 15 6 0.000076630 -0.000061594 -0.000020625 16 6 0.000033449 0.000013917 -0.000006443 17 6 0.000169560 -0.000108189 0.000006472 18 6 0.000144781 -0.000076045 0.000014122 19 1 -0.000010734 0.000012621 -0.000002780 20 1 0.000007767 -0.000007754 -0.000002315 21 1 0.000001392 0.000003759 -0.000000011 22 1 0.000020313 -0.000017115 0.000000516 23 1 0.000018289 -0.000010167 0.000001529 24 1 -0.000009139 -0.000008042 -0.000001790 25 1 -0.000022178 0.000014432 -0.000011448 26 6 0.000237937 -0.000063343 0.000213105 27 6 0.000078641 0.000122556 0.000212638 28 1 0.000014110 -0.000002998 -0.000000036 29 1 -0.000001169 0.000004462 -0.000007887 30 1 -0.000000504 -0.000006930 0.000007228 31 1 0.000026594 0.000004671 0.000032336 32 1 0.000027855 -0.000018722 0.000018150 33 1 0.000002282 0.000023037 0.000018713 34 1 0.000004934 -0.000002264 0.000008397 35 1 0.000022970 -0.000014914 0.000001886 36 1 0.000009515 0.000002961 -0.000008034 37 1 0.000009409 -0.000007153 0.000008034 38 1 0.000008973 0.000013537 0.000023306 39 8 -0.000188512 0.000111894 -0.000067172 40 1 -0.000008865 0.000006189 0.000000905 41 8 -0.000228200 0.000159359 -0.000044723 42 1 -0.000019039 0.000012843 -0.000003262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296541 RMS 0.000079873 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 19:02:54 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 300 Point Number: 106 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.046991 -0.394566 -1.080950 2 6 2.050188 -0.511108 0.748106 3 6 3.194232 -0.614403 1.538351 4 6 0.803127 -0.504408 1.374968 5 6 3.092660 -0.707029 2.919562 6 6 0.699640 -0.608793 2.755064 7 6 1.845722 -0.706179 3.530983 8 8 -1.126081 -0.456966 -1.799841 9 14 -2.355480 0.581814 -1.567053 10 1 -0.214388 -0.123069 -1.778858 11 6 2.177473 -2.191590 -1.588195 12 6 3.811620 -0.043779 -1.549205 13 6 -2.703940 1.011938 0.206215 14 6 -3.624946 0.278642 0.959880 15 6 -2.036471 2.070740 0.829392 16 6 -3.873952 0.594300 2.288363 17 6 -2.281854 2.390638 2.157936 18 6 -3.204135 1.652913 2.887761 19 1 -4.160756 -0.540568 0.495263 20 1 -1.312294 2.653905 0.270127 21 1 -4.595037 0.018927 2.855397 22 1 -1.756060 3.214933 2.623068 23 1 -3.401622 1.903436 3.922647 24 1 3.781855 0.552761 -2.462709 25 1 4.313644 0.560548 -0.793891 26 6 3.421952 -2.276105 -2.475109 27 6 4.483037 -1.392623 -1.822409 28 1 1.769567 -0.778243 4.608449 29 1 4.176477 -0.623128 1.081575 30 1 -0.098919 -0.414248 0.778973 31 1 3.758205 -3.307549 -2.591469 32 1 3.194036 -1.891574 -3.473298 33 1 4.800667 -1.851316 -0.882044 34 1 2.297968 -2.806970 -0.695330 35 1 1.269274 -2.509705 -2.098479 36 1 3.990792 -0.782688 3.519724 37 1 -0.277917 -0.602124 3.220483 38 1 5.368787 -1.280681 -2.449994 39 8 -1.955354 1.941492 -2.391297 40 1 -2.533447 2.703323 -2.309307 41 8 -3.710260 -0.153431 -2.109446 42 1 -3.625477 -0.709012 -2.888043 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.79405 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. Point Number107 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 19:02:55 2018, MaxMem= 3087007744 cpu: 5.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.045639 -0.396210 -1.081128 2 6 0 2.049923 -0.511666 0.748018 3 6 0 3.194731 -0.614072 1.537297 4 6 0 0.803424 -0.505640 1.375941 5 6 0 3.094484 -0.706790 2.918569 6 6 0 0.701254 -0.610009 2.756163 7 6 0 1.848068 -0.706757 3.531065 8 8 0 -1.129408 -0.456193 -1.802876 9 14 0 -2.358006 0.583152 -1.568464 10 1 0 -0.217230 -0.123816 -1.780156 11 6 0 2.180136 -2.193519 -1.586682 12 6 0 3.809721 -0.042323 -1.549073 13 6 0 -2.704589 1.012382 0.205392 14 6 0 -3.626072 0.279818 0.959184 15 6 0 -2.034879 2.069527 0.828980 16 6 0 -3.873307 0.594530 2.288223 17 6 0 -2.278453 2.388448 2.158090 18 6 0 -3.201191 1.651431 2.888061 19 1 0 -4.163599 -0.538079 0.494239 20 1 0 -1.310322 2.652119 0.269602 21 1 0 -4.594770 0.019735 2.855362 22 1 0 -1.750870 3.211402 2.623572 23 1 0 -3.397244 1.901195 3.923402 24 1 0 3.779240 0.551714 -2.464189 25 1 0 4.309537 0.565248 -0.794884 26 6 0 3.426635 -2.277351 -2.470881 27 6 0 4.484683 -1.390193 -1.818241 28 1 0 1.772887 -0.778925 4.608594 29 1 0 4.176559 -0.622028 1.079648 30 1 0 -0.099206 -0.416038 0.780713 31 1 0 3.765224 -3.308360 -2.584248 32 1 0 3.199892 -1.895575 -3.470386 33 1 0 4.801877 -1.846234 -0.876450 34 1 0 2.299492 -2.807764 -0.692896 35 1 0 1.273522 -2.513525 -2.098599 36 1 0 3.993195 -0.781859 3.517940 37 1 0 -0.275879 -0.603902 3.222474 38 1 0 5.371177 -1.277584 -2.444665 39 8 0 -1.958142 1.943164 -2.392293 40 1 0 -2.535800 2.705190 -2.309043 41 8 0 -3.713680 -0.151015 -2.110107 42 1 0 -3.629999 -0.706157 -2.889133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832792 0.000000 3 C 2.867756 1.394286 0.000000 4 C 2.755406 1.395738 2.399196 0.000000 5 C 4.146579 2.416707 1.388006 2.769317 0.000000 6 C 4.071595 2.420997 2.775442 1.387928 2.400686 7 C 4.626857 2.797170 2.407739 2.403391 1.388778 8 O 3.256600 4.076553 5.466248 3.720641 6.340040 9 Si 4.537481 5.098486 6.473947 4.455292 7.178235 10 H 2.383991 3.417905 4.784070 3.338933 5.778004 11 C 1.871896 2.880349 3.644626 3.677147 4.831530 12 C 1.859084 2.931518 3.198560 4.219975 4.573063 13 C 5.118977 5.022206 6.262691 3.997591 6.629188 14 C 6.065327 5.734803 6.903377 4.517861 7.069544 15 C 5.136049 4.832673 5.920493 3.871255 6.195537 16 C 6.882443 6.219370 7.209839 4.890240 7.116241 17 C 6.078209 5.397574 6.273456 4.299472 6.247181 18 C 6.890321 6.069018 6.918446 4.793371 6.722921 19 H 6.407539 6.218759 7.432279 5.044777 7.654124 20 H 4.730672 4.640008 5.707063 3.957695 6.140164 21 H 7.730718 6.991083 7.925613 5.621851 7.723760 22 H 6.415072 5.641362 6.346118 4.679466 6.238325 23 H 7.742633 6.751044 7.448101 5.470651 7.067801 24 H 2.411802 3.799946 4.208634 4.971929 5.570172 25 H 2.476201 2.940433 2.841242 4.260529 4.109035 26 C 2.716110 3.921006 4.345775 4.981790 5.623447 27 C 2.735009 3.644935 3.677767 4.953474 4.983680 28 H 5.709098 3.879719 3.388463 3.385939 2.146626 29 H 3.043151 2.155165 1.083278 3.388122 2.135346 30 H 2.840282 2.151504 3.385507 1.084927 3.854169 31 H 3.700940 4.676297 4.956993 5.684242 6.123648 32 H 3.047777 4.586127 5.169058 5.582281 6.499467 33 H 3.121107 3.463122 3.150764 4.781013 4.314591 34 H 2.455760 2.722238 3.253843 3.437744 4.253091 35 H 2.472738 3.565595 4.529758 4.040424 5.634907 36 H 5.009304 3.394374 2.142112 3.852154 1.082849 37 H 4.894239 3.397175 3.858117 2.141083 3.385601 38 H 3.700710 4.670180 4.586195 6.004773 5.854351 39 O 4.818930 5.652639 6.966580 5.274701 7.794648 40 H 5.667102 6.381430 7.658383 5.919371 8.406524 41 O 5.855653 6.443452 7.825863 5.716863 8.482191 42 H 5.964714 6.747460 8.135029 6.155186 8.885273 6 7 8 9 10 6 C 0.000000 7 C 1.387449 0.000000 8 O 4.915264 6.113843 0.000000 9 Si 5.430018 6.734992 1.626235 0.000000 10 H 4.653836 5.728381 0.971113 2.264407 0.000000 11 C 4.853339 5.339669 3.744078 5.320241 3.173085 12 C 5.340402 5.486106 4.962933 6.199392 4.034399 13 C 4.553938 5.894254 2.944664 1.857666 3.379394 14 C 4.769347 6.128141 3.795263 2.844118 4.391709 15 C 4.287233 5.485098 3.758431 2.839271 3.862925 16 C 4.753577 5.997678 5.036874 4.143707 5.516760 17 C 4.269319 5.337933 5.010143 4.141573 5.105868 18 C 4.512271 5.609770 5.544299 4.659699 5.817884 19 H 5.365470 6.737277 3.806542 2.961768 4.573655 20 H 4.568468 5.647532 3.740254 2.959182 3.619693 21 H 5.334256 6.518783 5.825326 4.989067 6.377421 22 H 4.542430 5.397024 5.781947 4.984925 5.733110 23 H 4.946340 5.871000 6.594742 5.742634 6.836939 24 H 6.170549 6.423103 5.054506 6.202346 4.110476 25 H 5.197198 5.137184 5.625079 6.712293 4.683715 26 C 6.126150 6.401718 4.951805 6.516049 4.288655 27 C 5.987336 6.002824 5.691275 7.125930 4.869615 28 H 2.146725 1.082556 7.045170 7.554837 6.723530 29 H 3.858573 3.382084 6.040673 7.153006 5.266125 30 H 2.140272 3.382430 2.781701 3.408693 2.580189 31 H 6.722277 6.916711 5.718638 7.325956 5.162153 32 H 6.831235 7.229179 4.857494 6.375862 4.203894 33 H 5.615981 5.426747 6.162031 7.592412 5.382829 34 H 4.390957 4.739184 4.303406 5.827282 3.836613 35 H 5.245911 5.940340 3.177128 4.801921 2.834512 36 H 3.383299 2.146481 7.393119 8.250607 6.799303 37 H 1.082716 2.148711 5.099459 5.356999 5.025956 38 H 7.021570 6.960424 6.583630 7.998146 5.744828 39 O 6.332272 7.522997 2.605979 1.639579 2.770901 40 H 6.864792 8.060183 3.496925 2.254577 3.695776 41 O 6.586570 7.941330 2.620303 1.634084 3.512090 42 H 7.116064 8.439678 2.737771 2.241528 3.635374 11 12 13 14 15 11 C 0.000000 12 C 2.699002 0.000000 13 C 6.111454 6.828381 0.000000 14 C 6.805210 7.854053 1.397850 0.000000 15 C 6.463384 6.653901 1.398188 2.398313 0.000000 16 C 7.709234 8.611583 2.424601 1.387990 2.772152 17 C 7.409234 7.531106 2.426557 2.774846 1.388370 18 C 7.985340 8.468167 2.802091 2.404665 2.403103 19 H 6.878495 8.245892 2.148506 1.083543 3.382767 20 H 6.253743 6.064853 2.153332 3.386153 1.085035 21 H 8.398190 9.488855 3.403010 2.145114 3.854986 22 H 7.898874 7.675797 3.404829 3.857558 2.145950 23 H 8.845048 9.255571 3.885018 3.386416 3.385236 24 H 3.295976 1.091443 7.027013 8.162846 6.852203 25 H 3.573806 1.089843 7.099185 8.132165 6.719479 26 C 1.530554 2.447823 7.454977 8.248947 7.720917 27 C 2.451508 1.531267 7.845578 8.734264 7.841054 28 H 6.367760 6.527490 6.530295 6.602112 6.074392 29 H 3.683015 2.716763 7.126417 7.855500 6.774161 30 H 3.736227 4.565881 3.026450 3.599285 3.150745 31 H 2.179567 3.426451 8.264949 8.947748 8.614696 32 H 2.162640 2.738226 7.538597 8.423016 7.849166 33 H 2.738350 2.165847 8.104881 8.883692 8.061198 34 H 1.091053 3.265195 6.359345 6.882938 6.700063 35 H 1.089225 3.583452 5.793597 6.415514 6.365579 36 H 5.597958 5.123982 7.684568 8.107257 7.190172 37 H 5.629110 6.306756 4.196879 4.138507 3.996263 38 H 3.428967 2.183140 8.802542 9.744854 8.761824 39 O 5.906479 6.158037 2.858584 4.096475 3.224664 40 H 6.838071 6.956438 3.035864 4.213363 3.240706 41 O 6.259622 7.545074 2.780880 3.100619 4.048137 42 H 6.137287 7.588536 3.658667 3.972620 4.906444 16 17 18 19 20 16 C 0.000000 17 C 2.403879 0.000000 18 C 1.388735 1.388343 0.000000 19 H 2.141367 3.858333 3.383869 0.000000 20 H 3.857123 2.138501 3.381285 4.285910 0.000000 21 H 1.082841 3.385604 2.146058 2.464136 4.939960 22 H 3.386033 1.082715 2.146368 4.941046 2.459279 23 H 2.146583 2.146028 1.082936 4.277443 4.274270 24 H 9.008259 7.838029 8.864670 8.545680 6.147272 25 H 8.744447 7.446188 8.435337 8.641366 6.088593 26 C 9.175289 8.703164 9.385183 8.332386 7.365370 27 C 9.521459 8.708004 9.511751 8.992578 7.367595 28 H 6.256997 5.696540 5.797268 7.226880 6.332858 29 H 8.230493 7.203692 7.929071 8.361100 6.440658 30 H 4.187802 3.809386 4.282249 4.076305 3.337907 31 H 9.865125 9.563964 10.152667 8.945266 8.332643 32 H 9.454753 8.946778 9.694584 8.472428 7.416944 33 H 9.551508 8.790451 9.510747 9.163505 7.675128 34 H 7.652851 7.489080 7.935061 6.952144 6.615700 35 H 7.442720 7.400355 7.889024 6.339360 6.242476 36 H 8.080130 7.157765 7.620816 8.702614 7.104308 37 H 3.905196 3.754647 3.708883 4.749944 4.515662 38 H 10.552987 9.651009 10.512021 10.004798 8.212931 39 O 5.233919 4.583324 5.432533 4.399168 2.829836 40 H 5.232463 4.485736 5.344440 4.585512 2.855525 41 O 4.463925 5.169744 5.337897 2.671117 4.392802 42 H 5.343782 6.072702 6.254444 3.429313 5.161059 21 22 23 24 25 21 H 0.000000 22 H 4.281149 0.000000 23 H 2.472786 2.473206 0.000000 24 H 9.935023 7.971284 9.701770 0.000000 25 H 9.638909 7.444226 9.134629 1.751565 0.000000 26 C 9.898909 9.104197 10.242676 2.850962 3.415970 27 C 10.308586 8.932329 10.291962 2.164695 2.213975 28 H 6.652724 5.681538 5.863683 7.471299 6.118738 29 H 8.972248 7.225877 8.474437 3.754240 2.222876 30 H 4.970329 4.391178 5.111078 5.148618 4.783559 31 H 10.514518 10.002798 10.990447 3.861966 4.301504 32 H 10.219601 9.366300 10.611586 2.708746 3.800694 33 H 10.281306 8.987120 10.213099 3.052353 2.462580 34 H 8.253226 7.977139 8.714201 4.075933 3.927835 35 H 8.086779 8.013778 8.807401 3.975924 4.516182 36 H 8.650705 7.052680 7.872850 6.132704 4.529373 37 H 4.379100 4.134105 4.063217 7.079377 6.207425 38 H 11.361929 9.826575 11.293455 2.425073 2.691633 39 O 6.179747 5.177866 6.477714 5.904138 6.613181 40 H 6.174310 5.020265 6.342860 6.673924 7.330120 41 O 5.045925 6.129126 6.380825 7.534126 8.161792 42 H 5.870003 7.019139 7.298157 7.527259 8.308945 26 27 28 29 30 26 C 0.000000 27 C 1.527238 0.000000 28 H 7.422878 7.002263 0.000000 29 H 3.988576 3.013765 4.272670 0.000000 30 H 5.144793 5.358691 4.276574 4.291148 0.000000 31 H 1.091089 2.187179 7.880636 4.561766 5.884072 32 H 1.093698 2.153064 8.279683 4.824791 5.580763 33 H 2.149271 1.093415 6.356070 2.390820 5.367705 34 H 2.170949 2.837423 5.700815 3.382711 3.693999 35 H 2.197787 3.413507 6.945836 4.701770 3.817626 36 H 6.198666 5.393186 2.473722 2.450395 4.937001 37 H 6.994522 6.977823 2.479799 4.941279 2.455343 38 H 2.186657 1.091311 7.933777 3.778578 6.408620 39 O 6.842129 7.276730 8.387059 7.501276 4.369147 40 H 7.771907 8.142496 8.863269 8.222492 5.022514 41 O 7.458925 8.296620 8.696990 8.523630 4.635893 42 H 7.241523 8.213573 9.241882 8.757890 5.100827 31 32 33 34 35 31 H 0.000000 32 H 1.760909 0.000000 33 H 2.475689 3.049147 0.000000 34 H 2.444623 3.058963 2.687036 0.000000 35 H 2.660112 2.444291 3.793180 1.764991 0.000000 36 H 6.608470 7.120842 4.593204 4.970318 6.476172 37 H 7.573813 7.651391 6.642904 5.178771 5.861837 38 H 2.592801 2.479617 1.762602 3.852972 4.293960 39 O 7.769959 6.519472 7.896529 6.602023 5.512892 40 H 8.714438 7.444052 8.752674 7.508971 6.464535 41 O 8.131891 7.258879 8.769857 6.724957 5.518494 42 H 7.845619 6.957009 8.743409 6.663263 5.285456 36 37 38 39 40 36 H 0.000000 37 H 4.282985 0.000000 38 H 6.139808 8.028672 0.000000 39 O 8.819014 6.390866 8.005928 0.000000 40 H 9.420245 6.830448 8.854444 0.959846 0.000000 41 O 9.563932 6.360818 9.160552 2.747204 3.095946 42 H 9.958383 6.972254 9.030241 3.171885 3.629196 41 42 41 O 0.000000 42 H 0.960243 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3423654 0.1725853 0.1277351 Leave Link 202 at Thu Mar 1 19:02:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1932.2182276753 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028903120 Hartrees. Nuclear repulsion after empirical dispersion term = 1932.2153373633 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3727 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 248 GePol: Fraction of low-weight points (<1% of avg) = 6.65% GePol: Cavity surface area = 418.663 Ang**2 GePol: Cavity volume = 522.451 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158284618 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1932.1995089016 Hartrees. Leave Link 301 at Thu Mar 1 19:02:57 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43126 LenP2D= 92443. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.48D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 19:03:00 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 19:03:01 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000130 0.000008 0.000104 Rot= 1.000000 -0.000009 0.000002 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46486642795 Leave Link 401 at Thu Mar 1 19:03:09 2018, MaxMem= 3087007744 cpu: 95.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41671587. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1996. Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 3687 896. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-13 for 3104 939. E= -1479.02833784669 DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02833784669 IErMin= 1 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=3.04D-04 OVMax= 7.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.69D-06 CP: 1.00D+00 E= -1479.02836123717 Delta-E= -0.000023390482 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02836123717 IErMin= 2 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=5.71D-05 DE=-2.34D-05 OVMax= 2.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.11D+00 E= -1479.02836234062 Delta-E= -0.000001103449 Rises=F Damp=F DIIS: error= 9.01D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02836234062 IErMin= 3 ErrMin= 9.01D-06 ErrMax= 9.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-08 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-01 0.312D+00 0.732D+00 Coeff: -0.438D-01 0.312D+00 0.732D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=4.21D-05 DE=-1.10D-06 OVMax= 7.68D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.58D-07 CP: 1.00D+00 1.14D+00 9.13D-01 E= -1479.02836241024 Delta-E= -0.000000069625 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02836241024 IErMin= 4 ErrMin= 4.49D-06 ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 8.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-02-0.945D-01 0.371D+00 0.721D+00 Coeff: 0.314D-02-0.945D-01 0.371D+00 0.721D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=1.69D-05 DE=-6.96D-08 OVMax= 2.59D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.14D+00 1.07D+00 8.55D-01 E= -1479.02836243892 Delta-E= -0.000000028675 Rises=F Damp=F DIIS: error= 9.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02836243892 IErMin= 5 ErrMin= 9.37D-07 ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-10 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.426D-01 0.848D-01 0.216D+00 0.739D+00 Coeff: 0.274D-02-0.426D-01 0.848D-01 0.216D+00 0.739D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=3.37D-06 DE=-2.87D-08 OVMax= 6.42D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.31D-08 CP: 1.00D+00 1.14D+00 1.09D+00 8.94D-01 1.01D+00 E= -1479.02836243969 Delta-E= -0.000000000770 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02836243969 IErMin= 6 ErrMin= 3.40D-07 ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 6.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.691D-03-0.483D-02-0.133D-01-0.799D-02 0.297D+00 0.729D+00 Coeff: 0.691D-03-0.483D-02-0.133D-01-0.799D-02 0.297D+00 0.729D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.67D-06 DE=-7.70D-10 OVMax= 4.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.14D+00 1.10D+00 9.06D-01 1.09D+00 CP: 9.42D-01 E= -1479.02836243982 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02836243982 IErMin= 7 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-04 0.368D-02-0.155D-01-0.305D-01 0.157D-01 0.268D+00 Coeff-Com: 0.759D+00 Coeff: -0.879D-04 0.368D-02-0.155D-01-0.305D-01 0.157D-01 0.268D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=5.46D-07 DE=-1.37D-10 OVMax= 1.30D-06 Error on total polarization charges = 0.00900 SCF Done: E(RM062X) = -1479.02836244 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0035 KE= 1.473800363544D+03 PE=-7.344112770772D+03 EE= 2.459084535886D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 19:15:39 2018, MaxMem= 3087007744 cpu: 8932.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 19:15:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55171235D+02 Leave Link 801 at Thu Mar 1 19:15:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 19:15:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 19:15:40 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 19:15:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 19:15:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43126 LenP2D= 92443. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 19:16:03 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 19:16:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 19:20:07 2018, MaxMem= 3087007744 cpu: 2922.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.36067391D-01-4.43799936D-02 3.20846630D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000167438 -0.000213137 -0.000020643 2 6 -0.000013736 -0.000027856 -0.000002553 3 6 0.000022904 0.000019377 -0.000049083 4 6 0.000013608 -0.000062416 0.000047806 5 6 0.000086166 0.000015343 -0.000046658 6 6 0.000077303 -0.000060588 0.000053664 7 6 0.000111896 -0.000026395 0.000004190 8 8 -0.000210715 0.000053147 -0.000196622 9 14 -0.000282184 0.000151033 -0.000159657 10 1 -0.000016700 -0.000005062 -0.000005111 11 6 0.000128212 -0.000095883 0.000073088 12 6 -0.000087792 0.000069038 0.000007087 13 6 -0.000028308 0.000024025 -0.000038534 14 6 -0.000054257 0.000057098 -0.000032880 15 6 0.000077073 -0.000060875 -0.000019654 16 6 0.000033484 0.000013730 -0.000007047 17 6 0.000166400 -0.000105956 0.000006355 18 6 0.000141340 -0.000074297 0.000013051 19 1 -0.000010199 0.000012399 -0.000002708 20 1 0.000007791 -0.000007667 -0.000002176 21 1 0.000001396 0.000003727 -0.000000122 22 1 0.000019797 -0.000016835 0.000000472 23 1 0.000017745 -0.000009912 0.000001390 24 1 -0.000009204 -0.000007701 -0.000001711 25 1 -0.000021672 0.000013503 -0.000011175 26 6 0.000227319 -0.000060031 0.000203008 27 6 0.000073304 0.000120104 0.000198639 28 1 0.000013335 -0.000002509 0.000000113 29 1 -0.000001319 0.000005109 -0.000006737 30 1 -0.000000542 -0.000007516 0.000006972 31 1 0.000025586 0.000004907 0.000030746 32 1 0.000026316 -0.000017830 0.000017359 33 1 0.000002532 0.000021965 0.000016302 34 1 0.000005446 -0.000002419 0.000008555 35 1 0.000022742 -0.000015023 0.000002483 36 1 0.000008870 0.000003956 -0.000007538 37 1 0.000008913 -0.000007511 0.000007736 38 1 0.000008365 0.000013395 0.000021432 39 8 -0.000178852 0.000110199 -0.000063596 40 1 -0.000008120 0.000005951 0.000001098 41 8 -0.000218549 0.000156865 -0.000044149 42 1 -0.000018256 0.000012546 -0.000003190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282184 RMS 0.000077212 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 19:20:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 300 Point Number: 107 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.045639 -0.396210 -1.081128 2 6 2.049923 -0.511666 0.748018 3 6 3.194731 -0.614072 1.537297 4 6 0.803424 -0.505640 1.375941 5 6 3.094484 -0.706790 2.918569 6 6 0.701254 -0.610009 2.756163 7 6 1.848068 -0.706757 3.531065 8 8 -1.129408 -0.456193 -1.802876 9 14 -2.358006 0.583152 -1.568464 10 1 -0.217230 -0.123816 -1.780156 11 6 2.180136 -2.193519 -1.586682 12 6 3.809721 -0.042323 -1.549073 13 6 -2.704589 1.012382 0.205392 14 6 -3.626072 0.279818 0.959184 15 6 -2.034879 2.069527 0.828980 16 6 -3.873307 0.594530 2.288223 17 6 -2.278453 2.388448 2.158090 18 6 -3.201191 1.651431 2.888061 19 1 -4.163599 -0.538079 0.494239 20 1 -1.310322 2.652119 0.269602 21 1 -4.594770 0.019735 2.855362 22 1 -1.750870 3.211402 2.623572 23 1 -3.397244 1.901195 3.923402 24 1 3.779240 0.551714 -2.464189 25 1 4.309537 0.565248 -0.794884 26 6 3.426635 -2.277351 -2.470881 27 6 4.484683 -1.390193 -1.818241 28 1 1.772887 -0.778925 4.608594 29 1 4.176559 -0.622028 1.079648 30 1 -0.099206 -0.416038 0.780713 31 1 3.765224 -3.308360 -2.584248 32 1 3.199892 -1.895575 -3.470386 33 1 4.801877 -1.846234 -0.876450 34 1 2.299492 -2.807764 -0.692896 35 1 1.273522 -2.513525 -2.098599 36 1 3.993195 -0.781859 3.517940 37 1 -0.275879 -0.603902 3.222474 38 1 5.371177 -1.277584 -2.444665 39 8 -1.958142 1.943164 -2.392293 40 1 -2.535800 2.705190 -2.309043 41 8 -3.713680 -0.151015 -2.110107 42 1 -3.629999 -0.706157 -2.889133 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.90556 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. Point Number108 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 19:20:08 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.044263 -0.397938 -1.081275 2 6 0 2.049628 -0.512246 0.747965 3 6 0 3.195194 -0.613614 1.536302 4 6 0 0.803679 -0.506990 1.376926 5 6 0 3.096254 -0.706385 2.917636 6 6 0 0.702811 -0.611303 2.757273 7 6 0 1.850351 -0.707272 3.531184 8 8 0 -1.132732 -0.455418 -1.805953 9 14 0 -2.360499 0.584511 -1.569884 10 1 0 -0.220057 -0.124608 -1.781445 11 6 0 2.182844 -2.195525 -1.585098 12 6 0 3.807768 -0.040883 -1.548961 13 6 0 -2.705187 1.012823 0.204565 14 6 0 -3.627167 0.281005 0.958472 15 6 0 -2.033220 2.068288 0.828573 16 6 0 -3.872638 0.594764 2.288066 17 6 0 -2.274992 2.386224 2.158247 18 6 0 -3.198210 1.649932 2.888351 19 1 0 -4.166424 -0.535562 0.493192 20 1 0 -1.308269 2.650296 0.269092 21 1 0 -4.594496 0.020559 2.855300 22 1 0 -1.745609 3.207820 2.624087 23 1 0 -3.392835 1.898933 3.924145 24 1 0 3.776520 0.550711 -2.465639 25 1 0 4.305392 0.569883 -0.795892 26 6 0 3.431262 -2.278575 -2.466716 27 6 0 4.486293 -1.387723 -1.814228 28 1 0 1.776133 -0.779509 4.608775 29 1 0 4.176612 -0.620722 1.077805 30 1 0 -0.099530 -0.418049 0.782442 31 1 0 3.772220 -3.309118 -2.577158 32 1 0 3.205575 -1.899533 -3.467490 33 1 0 4.803182 -1.841153 -0.871086 34 1 0 2.301211 -2.808610 -0.690398 35 1 0 1.277798 -2.517511 -2.098543 36 1 0 3.995541 -0.780748 3.516233 37 1 0 -0.273905 -0.605835 3.224460 38 1 0 5.373450 -1.274369 -2.439591 39 8 0 -1.960878 1.944869 -2.393270 40 1 0 -2.538077 2.707102 -2.308721 41 8 0 -3.717078 -0.148547 -2.110786 42 1 0 -3.634498 -0.703257 -2.890234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832815 0.000000 3 C 2.867554 1.394300 0.000000 4 C 2.755665 1.395711 2.399190 0.000000 5 C 4.146458 2.416732 1.387977 2.769377 0.000000 6 C 4.071789 2.420960 2.775382 1.387953 2.400693 7 C 4.626885 2.797151 2.407681 2.403427 1.388782 8 O 3.259104 4.080826 5.470525 3.725999 6.345046 9 Si 4.539369 5.101423 6.476852 4.459494 7.181950 10 H 2.385811 3.420474 4.786492 3.342088 5.780808 11 C 1.871994 2.879992 3.642861 3.677884 4.829749 12 C 1.859077 2.930718 3.197204 4.219315 4.571612 13 C 5.118682 5.022886 6.263651 3.999551 6.631226 14 C 6.065199 5.735813 6.904986 4.519782 7.072316 15 C 5.133776 4.830663 5.918597 3.870497 6.194715 16 C 6.880962 6.218570 7.209686 4.889988 7.117219 17 C 6.074704 5.393734 6.269671 4.296437 6.244293 18 C 6.887324 6.065977 6.915728 4.790808 6.721114 19 H 6.408629 6.221315 7.435563 5.048141 7.658565 20 H 4.728075 4.637506 5.704394 3.956776 6.138560 21 H 7.729481 6.990645 7.925982 5.621760 7.725281 22 H 6.410486 5.635827 6.340202 4.674836 6.233041 23 H 7.738985 6.747023 7.444247 5.466948 7.064632 24 H 2.411870 3.799906 4.208222 4.972104 5.569803 25 H 2.476050 2.939893 2.841186 4.259435 4.108670 26 C 2.716617 3.919566 4.341886 4.981595 5.619187 27 C 2.735033 3.642613 3.673178 4.951848 4.978652 28 H 5.709129 3.879702 3.388413 3.385968 2.146629 29 H 3.042724 2.155139 1.083260 3.388080 2.135297 30 H 2.840720 2.151497 3.385521 1.084945 3.854248 31 H 3.701144 4.673998 4.951692 5.683215 6.117509 32 H 3.049173 4.585939 5.166395 5.583605 6.496568 33 H 3.120686 3.459679 3.144519 4.778030 4.307635 34 H 2.455636 2.721299 3.251985 3.437133 4.250807 35 H 2.472830 3.566429 4.529164 4.043002 5.634627 36 H 5.009102 3.394404 2.142105 3.852215 1.082850 37 H 4.894535 3.397145 3.858054 2.141107 3.385591 38 H 3.700897 4.667883 4.581388 6.003122 5.848770 39 O 4.821954 5.655876 6.969394 5.279088 7.798042 40 H 5.669722 6.383931 7.660402 5.922982 8.409066 41 O 5.857912 6.446676 7.829243 5.721002 8.486325 42 H 5.967737 6.751464 8.139223 6.159918 8.890129 6 7 8 9 10 6 C 0.000000 7 C 1.387442 0.000000 8 O 4.921032 6.119416 0.000000 9 Si 5.434899 6.739499 1.626220 0.000000 10 H 4.657093 5.731501 0.971088 2.264751 0.000000 11 C 4.853498 5.338707 3.750972 5.326424 3.178236 12 C 5.339455 5.484836 4.964517 6.199925 4.035398 13 C 4.557254 5.897292 2.944577 1.857668 3.378440 14 C 4.772903 6.131781 3.795599 2.844143 4.390907 15 C 4.287885 5.485432 3.757752 2.839244 3.861159 16 C 4.754944 5.999437 5.036960 4.143724 5.515411 17 C 4.267472 5.336022 5.009448 4.141551 5.103744 18 C 4.510913 5.608709 5.543933 4.659694 5.815959 19 H 5.370405 6.742437 3.807333 2.961792 4.573475 20 H 4.568755 5.647246 3.739263 2.959136 3.617871 21 H 5.335759 6.520936 5.825603 4.989092 6.376220 22 H 4.538524 5.392745 5.781019 4.984900 5.730714 23 H 4.943399 5.868366 6.594321 5.742628 6.834837 24 H 6.170638 6.422969 5.054526 6.202138 4.110572 25 H 5.196034 5.136335 5.625358 6.710691 4.683302 26 C 6.124892 6.398677 4.958886 6.522734 4.294334 27 C 5.984662 5.998719 5.695850 7.129374 4.873014 28 H 2.146712 1.082557 7.050905 7.559636 6.726706 29 H 3.858497 3.382019 6.044214 7.155184 5.268029 30 H 2.140340 3.382494 2.787238 3.413290 2.583438 31 H 6.719794 6.911948 5.726859 7.333838 5.168418 32 H 6.831620 7.227694 4.864882 6.383773 4.210471 33 H 5.611645 5.420782 6.166791 7.595425 5.385927 34 H 4.389701 4.737156 4.309750 5.832521 3.840709 35 H 5.248160 5.941263 3.185670 4.810325 2.840794 36 H 3.383312 2.146500 7.398019 8.254196 6.801998 37 H 1.082713 2.148682 5.105415 5.362511 5.029270 38 H 7.018683 6.955859 6.588063 8.001611 5.748254 39 O 6.336983 7.527182 2.606175 1.639584 2.772638 40 H 6.868731 8.063544 3.497043 2.254509 3.697272 41 O 6.591477 7.946085 2.620293 1.634091 3.512576 42 H 7.121450 8.445010 2.737868 2.241594 3.636297 11 12 13 14 15 11 C 0.000000 12 C 2.698920 0.000000 13 C 6.114674 6.826693 0.000000 14 C 6.808757 7.852967 1.397848 0.000000 15 C 6.463831 6.649693 1.398189 2.398316 0.000000 16 C 7.710770 8.609034 2.424601 1.387992 2.772156 17 C 7.407925 7.525570 2.426555 2.774848 1.388369 18 C 7.984675 8.463588 2.802086 2.404662 2.403104 19 H 6.883892 8.246384 2.148491 1.083543 3.382762 20 H 6.253628 6.059834 2.153338 3.386159 1.085038 21 H 8.400029 9.486797 3.403009 2.145114 3.854990 22 H 7.895956 7.668663 3.404833 3.857561 2.145954 23 H 8.843333 9.250214 3.885013 3.386417 3.385232 24 H 3.294992 1.091449 7.025387 8.161609 6.848938 25 H 3.574289 1.089852 7.095444 8.129374 6.712832 26 C 1.530587 2.447713 7.458221 8.252562 7.721057 27 C 2.451719 1.531255 7.845734 8.735030 7.837886 28 H 6.366677 6.526164 6.533892 6.606439 6.075446 29 H 3.680512 2.715171 7.126723 7.856610 6.771625 30 H 3.738168 4.565596 3.028331 3.600540 3.150104 31 H 2.179539 3.426341 8.268855 8.952127 8.615024 32 H 2.162635 2.738242 7.543402 8.427944 7.851416 33 H 2.738899 2.165949 8.104185 8.883784 8.056610 34 H 1.091042 3.266062 6.361473 6.885503 6.699157 35 H 1.089223 3.582802 5.799288 6.421504 6.368705 36 H 5.595627 5.122387 7.686599 8.110187 7.189331 37 H 5.629794 6.305931 4.201304 4.143132 3.998299 38 H 3.429089 2.183133 8.802680 9.745620 8.758596 39 O 5.913243 6.159006 2.858575 4.096235 3.225018 40 H 6.844449 6.956897 3.035641 4.212673 3.241231 41 O 6.267020 7.546558 2.780927 3.100475 4.048403 42 H 6.145869 7.591119 3.658733 3.972577 4.906637 16 17 18 19 20 16 C 0.000000 17 C 2.403883 0.000000 18 C 1.388732 1.388347 0.000000 19 H 2.141382 3.858336 3.383875 0.000000 20 H 3.857131 2.138503 3.381290 4.285903 0.000000 21 H 1.082841 3.385610 2.146058 2.464156 4.939968 22 H 3.386034 1.082716 2.146369 4.941049 2.459289 23 H 2.146584 2.146025 1.082936 4.277457 4.274269 24 H 9.006069 7.833915 8.861171 8.545469 6.143459 25 H 8.740228 7.438245 8.428772 8.640337 6.080748 26 C 9.176654 8.701263 9.384019 8.338105 7.364887 27 C 9.520021 8.702770 9.507533 8.995548 7.363611 28 H 6.259627 5.695487 5.797079 7.232670 6.333241 29 H 8.229980 7.199464 7.926030 8.363928 6.437196 30 H 4.186770 3.806497 4.279395 4.078861 3.337562 31 H 9.866841 9.561891 10.151397 8.952192 8.332294 32 H 9.457751 8.947248 9.695560 8.479021 7.418745 33 H 9.549020 8.783401 9.504910 9.166224 7.669612 34 H 7.653144 7.486168 7.932823 6.956863 6.614274 35 H 7.446851 7.401973 7.891220 6.347029 6.244971 36 H 8.081378 7.154958 7.619219 8.707271 7.102562 37 H 3.907576 3.754142 3.708506 4.755677 4.517355 38 H 10.551518 9.645658 10.507704 10.007809 8.208856 39 O 5.233786 4.583641 5.432633 4.398709 2.830494 40 H 5.231967 4.486199 5.344431 4.584442 2.856707 41 O 4.463923 5.170040 5.338082 2.670655 4.393142 42 H 5.343815 6.072916 6.254590 3.429088 5.161298 21 22 23 24 25 21 H 0.000000 22 H 4.281150 0.000000 23 H 2.472794 2.473194 0.000000 24 H 9.933145 7.966144 9.697768 0.000000 25 H 9.635402 7.434351 9.127312 1.751607 0.000000 26 C 9.900639 9.100373 10.240263 2.850275 3.416060 27 C 10.307690 8.924923 10.286481 2.164634 2.214036 28 H 6.655801 5.678067 5.861826 7.471169 6.117879 29 H 8.972350 7.219517 8.470351 3.753441 2.223705 30 H 4.969289 4.387272 5.107305 5.149009 4.782309 31 H 10.516667 9.998493 10.987664 3.861443 4.301608 32 H 10.222795 9.365179 10.611486 2.708021 3.800664 33 H 10.279508 8.977473 10.205743 3.052482 2.463035 34 H 8.253904 7.972452 8.710748 4.075912 3.929642 35 H 8.091118 8.013965 8.808664 3.973960 4.516107 36 H 8.652610 7.047368 7.869891 6.132173 4.529309 37 H 4.381341 4.131625 4.060930 7.079602 6.206086 38 H 11.361014 9.818953 11.287813 2.425238 2.691423 39 O 6.179514 5.178345 6.477835 5.904799 6.611229 40 H 6.173612 5.021087 6.342899 6.674488 7.327307 41 O 5.045837 6.129511 6.381042 7.534513 8.161195 42 H 5.869980 7.019413 7.298325 7.528341 8.309573 26 27 28 29 30 26 C 0.000000 27 C 1.527235 0.000000 28 H 7.419516 6.997847 0.000000 29 H 3.983422 3.007997 4.272618 0.000000 30 H 5.146365 5.358427 4.276632 4.291119 0.000000 31 H 1.091086 2.187172 7.875336 4.555191 5.885205 32 H 1.093690 2.153012 8.277911 4.820578 5.583945 33 H 2.149310 1.093405 6.349724 2.383321 5.366187 34 H 2.171004 2.838397 5.698613 3.380906 3.694265 35 H 2.197737 3.413458 6.946733 4.700012 3.821629 36 H 6.193349 5.387306 2.473747 2.450373 4.937080 37 H 6.993983 6.975615 2.479747 4.941200 2.455426 38 H 2.186609 1.091318 7.928747 3.772498 6.408454 39 O 6.849676 7.280624 8.391431 7.503293 4.374146 40 H 7.779136 8.145790 8.866827 8.223748 5.026766 41 O 7.467427 8.301735 8.702067 8.526453 4.640049 42 H 7.251618 8.220312 9.247479 8.761597 5.105477 31 32 33 34 35 31 H 0.000000 32 H 1.760883 0.000000 33 H 2.475578 3.049109 0.000000 34 H 2.444226 3.058846 2.688584 0.000000 35 H 2.660424 2.443816 3.793737 1.764932 0.000000 36 H 6.600904 7.116749 4.585337 4.967768 6.475197 37 H 7.572162 7.652622 6.639000 5.177794 5.864865 38 H 2.592887 2.479332 1.762570 3.853858 4.293725 39 O 7.778600 6.528830 7.899590 6.607628 5.521660 40 H 8.722776 7.453414 8.754856 7.514038 6.473150 41 O 8.142254 7.268406 8.774771 6.731511 5.528194 42 H 7.857990 6.967848 8.750212 6.671165 5.296126 36 37 38 39 40 36 H 0.000000 37 H 4.282977 0.000000 38 H 6.133036 8.026271 0.000000 39 O 8.822139 6.396160 8.009869 0.000000 40 H 9.422492 6.835065 8.857850 0.959847 0.000000 41 O 9.568046 6.366270 9.165876 2.747075 3.095796 42 H 9.963248 6.978005 9.037277 3.171837 3.629166 41 42 41 O 0.000000 42 H 0.960240 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3423098 0.1725248 0.1276924 Leave Link 202 at Thu Mar 1 19:20:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1932.0463167747 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028898837 Hartrees. Nuclear repulsion after empirical dispersion term = 1932.0434268910 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3723 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.49D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.61% GePol: Cavity surface area = 418.735 Ang**2 GePol: Cavity volume = 522.546 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158303024 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1932.0275965886 Hartrees. Leave Link 301 at Thu Mar 1 19:20:09 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43123 LenP2D= 92433. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.48D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 19:20:12 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 19:20:14 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000129 0.000009 0.000102 Rot= 1.000000 -0.000009 0.000003 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46491259889 Leave Link 401 at Thu Mar 1 19:20:22 2018, MaxMem= 3087007744 cpu: 95.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2434. Iteration 1 A*A^-1 deviation from orthogonality is 8.39D-15 for 2508 774. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-13 for 2894 938. E= -1479.02836375132 DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02836375132 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.65D-06 MaxDP=2.95D-04 OVMax= 7.40D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.64D-06 CP: 1.00D+00 E= -1479.02838726196 Delta-E= -0.000023510647 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02838726196 IErMin= 2 ErrMin= 3.95D-05 ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=5.79D-05 DE=-2.35D-05 OVMax= 2.13D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.11D+00 E= -1479.02838837851 Delta-E= -0.000001116541 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02838837851 IErMin= 3 ErrMin= 9.09D-06 ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-08 BMatP= 4.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-01 0.315D+00 0.730D+00 Coeff: -0.441D-01 0.315D+00 0.730D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=4.24D-05 DE=-1.12D-06 OVMax= 7.87D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.63D-07 CP: 1.00D+00 1.14D+00 9.11D-01 E= -1479.02838845055 Delta-E= -0.000000072042 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02838845055 IErMin= 4 ErrMin= 4.52D-06 ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 9.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02-0.956D-01 0.368D+00 0.724D+00 Coeff: 0.320D-02-0.956D-01 0.368D+00 0.724D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.69D-05 DE=-7.20D-08 OVMax= 2.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.14D+00 1.07D+00 8.59D-01 E= -1479.02838847969 Delta-E= -0.000000029145 Rises=F Damp=F DIIS: error= 9.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02838847969 IErMin= 5 ErrMin= 9.34D-07 ErrMax= 9.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-10 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-02-0.431D-01 0.847D-01 0.218D+00 0.738D+00 Coeff: 0.277D-02-0.431D-01 0.847D-01 0.218D+00 0.738D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.43D-08 MaxDP=3.38D-06 DE=-2.91D-08 OVMax= 6.47D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 1.14D+00 1.09D+00 8.97D-01 1.00D+00 E= -1479.02838848037 Delta-E= -0.000000000676 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02838848037 IErMin= 6 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 6.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-03-0.490D-02-0.131D-01-0.787D-02 0.298D+00 0.727D+00 Coeff: 0.697D-03-0.490D-02-0.131D-01-0.787D-02 0.298D+00 0.727D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.70D-06 DE=-6.76D-10 OVMax= 4.90D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.14D+00 1.10D+00 9.09D-01 1.09D+00 CP: 9.39D-01 E= -1479.02838848076 Delta-E= -0.000000000387 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02838848076 IErMin= 7 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-04 0.371D-02-0.154D-01-0.307D-01 0.164D-01 0.268D+00 Coeff-Com: 0.758D+00 Coeff: -0.881D-04 0.371D-02-0.154D-01-0.307D-01 0.164D-01 0.268D+00 Coeff: 0.758D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=5.36D-07 DE=-3.87D-10 OVMax= 1.29D-06 Error on total polarization charges = 0.00900 SCF Done: E(RM062X) = -1479.02838848 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0035 KE= 1.473800057621D+03 PE=-7.343767917593D+03 EE= 2.458911874903D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.93 (included in total energy above) Leave Link 502 at Thu Mar 1 19:32:51 2018, MaxMem= 3087007744 cpu: 8926.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 19:32:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55214042D+02 Leave Link 801 at Thu Mar 1 19:32:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 19:32:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 19:32:52 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 19:32:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 19:32:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43123 LenP2D= 92433. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 19:33:15 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 19:33:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 19:37:18 2018, MaxMem= 3087007744 cpu: 2920.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.38990900D-01-4.47109349D-02 3.23290392D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000164023 -0.000216638 -0.000015950 2 6 -0.000014656 -0.000027874 -0.000000800 3 6 0.000020321 0.000024705 -0.000044555 4 6 0.000011170 -0.000065847 0.000046511 5 6 0.000080391 0.000022963 -0.000041993 6 6 0.000071837 -0.000062116 0.000052332 7 6 0.000104789 -0.000022244 0.000005686 8 8 -0.000202874 0.000051712 -0.000192130 9 14 -0.000268372 0.000147885 -0.000154953 10 1 -0.000016651 -0.000005318 -0.000004854 11 6 0.000125716 -0.000095845 0.000074217 12 6 -0.000087487 0.000065562 0.000005890 13 6 -0.000024859 0.000023166 -0.000037258 14 6 -0.000050798 0.000055514 -0.000032328 15 6 0.000077308 -0.000060050 -0.000018678 16 6 0.000033502 0.000013523 -0.000007587 17 6 0.000163146 -0.000103665 0.000006215 18 6 0.000138071 -0.000072648 0.000012116 19 1 -0.000009669 0.000012183 -0.000002616 20 1 0.000007783 -0.000007562 -0.000002045 21 1 0.000001409 0.000003677 -0.000000217 22 1 0.000019273 -0.000016549 0.000000424 23 1 0.000017218 -0.000009675 0.000001242 24 1 -0.000009317 -0.000007241 -0.000001750 25 1 -0.000021101 0.000012644 -0.000010743 26 6 0.000217302 -0.000056917 0.000192547 27 6 0.000068428 0.000117733 0.000183624 28 1 0.000012522 -0.000002015 0.000000279 29 1 -0.000001411 0.000005756 -0.000005995 30 1 -0.000000571 -0.000008104 0.000006697 31 1 0.000024634 0.000005210 0.000029116 32 1 0.000024707 -0.000016945 0.000016492 33 1 0.000002783 0.000021298 0.000014832 34 1 0.000006096 -0.000002581 0.000008838 35 1 0.000022535 -0.000015277 0.000003238 36 1 0.000008173 0.000004973 -0.000007013 37 1 0.000008399 -0.000007864 0.000007408 38 1 0.000007783 0.000013271 0.000019377 39 8 -0.000169268 0.000108538 -0.000060095 40 1 -0.000007365 0.000005704 0.000001278 41 8 -0.000209375 0.000154692 -0.000043687 42 1 -0.000017500 0.000012263 -0.000003114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268372 RMS 0.000074667 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 19:37:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 300 Point Number: 108 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.044263 -0.397938 -1.081275 2 6 2.049628 -0.512246 0.747965 3 6 3.195194 -0.613614 1.536302 4 6 0.803679 -0.506990 1.376926 5 6 3.096254 -0.706385 2.917636 6 6 0.702811 -0.611303 2.757273 7 6 1.850351 -0.707272 3.531184 8 8 -1.132732 -0.455418 -1.805953 9 14 -2.360499 0.584511 -1.569884 10 1 -0.220057 -0.124608 -1.781445 11 6 2.182844 -2.195525 -1.585098 12 6 3.807768 -0.040883 -1.548961 13 6 -2.705187 1.012823 0.204565 14 6 -3.627167 0.281005 0.958472 15 6 -2.033220 2.068288 0.828573 16 6 -3.872638 0.594764 2.288066 17 6 -2.274992 2.386224 2.158247 18 6 -3.198210 1.649932 2.888351 19 1 -4.166424 -0.535562 0.493192 20 1 -1.308269 2.650296 0.269092 21 1 -4.594496 0.020559 2.855300 22 1 -1.745609 3.207820 2.624087 23 1 -3.392835 1.898933 3.924145 24 1 3.776520 0.550711 -2.465639 25 1 4.305392 0.569883 -0.795892 26 6 3.431262 -2.278575 -2.466716 27 6 4.486293 -1.387723 -1.814228 28 1 1.776133 -0.779509 4.608775 29 1 4.176612 -0.620722 1.077805 30 1 -0.099530 -0.418049 0.782442 31 1 3.772220 -3.309118 -2.577158 32 1 3.205575 -1.899533 -3.467490 33 1 4.803182 -1.841153 -0.871086 34 1 2.301211 -2.808610 -0.690398 35 1 1.277798 -2.517511 -2.098543 36 1 3.995541 -0.780748 3.516233 37 1 -0.273905 -0.605835 3.224460 38 1 5.373450 -1.274369 -2.439591 39 8 -1.960878 1.944869 -2.393270 40 1 -2.538077 2.707102 -2.308721 41 8 -3.717078 -0.148547 -2.110786 42 1 -3.634498 -0.703257 -2.890234 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.01707 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. Point Number109 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 19:37:19 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.042866 -0.399762 -1.081388 2 6 0 2.049303 -0.512849 0.747947 3 6 0 3.195617 -0.613023 1.535374 4 6 0 0.803890 -0.508462 1.377917 5 6 0 3.097962 -0.705800 2.916771 6 6 0 0.704303 -0.612677 2.758391 7 6 0 1.852560 -0.707714 3.531340 8 8 0 -1.136054 -0.454646 -1.809067 9 14 0 -2.362956 0.585891 -1.571312 10 1 0 -0.222869 -0.125456 -1.782717 11 6 0 2.185613 -2.197620 -1.583431 12 6 0 3.805759 -0.039459 -1.548877 13 6 0 -2.705735 1.013261 0.203736 14 6 0 -3.628227 0.282200 0.957748 15 6 0 -2.031498 2.067026 0.828174 16 6 0 -3.871943 0.594999 2.287892 17 6 0 -2.271478 2.383971 2.158407 18 6 0 -3.195193 1.648416 2.888633 19 1 0 -4.169225 -0.533019 0.492125 20 1 0 -1.306140 2.648441 0.268597 21 1 0 -4.594210 0.021394 2.855212 22 1 0 -1.740285 3.204191 2.624613 23 1 0 -3.388398 1.896649 3.924876 24 1 0 3.773686 0.549765 -2.467059 25 1 0 4.301213 0.574445 -0.796919 26 6 0 3.435833 -2.279777 -2.462628 27 6 0 4.487869 -1.385209 -1.810397 28 1 0 1.779286 -0.779985 4.608994 29 1 0 4.176638 -0.619202 1.076054 30 1 0 -0.099890 -0.420290 0.784153 31 1 0 3.779195 -3.309820 -2.570227 32 1 0 3.211062 -1.903437 -3.464619 33 1 0 4.804596 -1.836063 -0.865981 34 1 0 2.303174 -2.809512 -0.687818 35 1 0 1.282113 -2.521697 -2.098272 36 1 0 3.997817 -0.779338 3.514616 37 1 0 -0.272007 -0.607927 3.226429 38 1 0 5.375598 -1.271026 -2.434807 39 8 0 -1.963555 1.946607 -2.394225 40 1 0 -2.540269 2.709060 -2.308340 41 8 0 -3.720452 -0.146022 -2.111484 42 1 0 -3.638972 -0.700313 -2.891343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832839 0.000000 3 C 2.867361 1.394315 0.000000 4 C 2.755914 1.395684 2.399184 0.000000 5 C 4.146343 2.416757 1.387948 2.769437 0.000000 6 C 4.071976 2.420924 2.775322 1.387979 2.400700 7 C 4.626912 2.797134 2.407623 2.403464 1.388786 8 O 3.261605 4.085120 5.474829 3.731374 6.350080 9 Si 4.541234 5.104333 6.479709 4.463684 7.185609 10 H 2.387607 3.423025 4.788894 3.345226 5.783589 11 C 1.872089 2.879645 3.641154 3.678586 4.828014 12 C 1.859073 2.929955 3.195912 4.218685 4.570229 13 C 5.118339 5.023501 6.264505 4.001476 6.633146 14 C 6.065018 5.736764 6.906513 4.521653 7.074994 15 C 5.131463 4.828574 5.916547 3.869726 6.193720 16 C 6.879431 6.217709 7.209439 4.889693 7.118086 17 C 6.071162 5.389815 6.265721 4.293392 6.241208 18 C 6.884284 6.062866 6.912877 4.788220 6.719147 19 H 6.409663 6.223820 7.438795 5.051446 7.662948 20 H 4.725446 4.634925 5.701552 3.955864 6.136764 21 H 7.728194 6.990153 7.926277 5.621622 7.726715 22 H 6.405869 5.630208 6.334090 4.670211 6.227522 23 H 7.735297 6.742933 7.440258 5.463226 7.061295 24 H 2.411933 3.799856 4.207815 4.972260 5.569440 25 H 2.475910 2.939374 2.841129 4.258388 4.108324 26 C 2.717101 3.918200 4.338179 4.981412 5.615112 27 C 2.735068 3.640432 3.668838 4.950327 4.973887 28 H 5.709159 3.879685 3.388364 3.385998 2.146633 29 H 3.042316 2.155115 1.083243 3.388040 2.135247 30 H 2.841139 2.151490 3.385535 1.084965 3.854327 31 H 3.701340 4.671815 4.946639 5.682243 6.111640 32 H 3.050493 4.585753 5.163849 5.584853 6.493786 33 H 3.120339 3.456487 3.138654 4.775275 4.301081 34 H 2.455514 2.720392 3.250170 3.436560 4.248571 35 H 2.472935 3.567214 4.528568 4.045455 5.634310 36 H 5.008909 3.394434 2.142098 3.852276 1.082851 37 H 4.894820 3.397115 3.857993 2.141131 3.385581 38 H 3.701073 4.665726 4.576858 6.001574 5.843500 39 O 4.824977 5.659081 6.972124 5.283481 7.801339 40 H 5.672329 6.386373 7.662295 5.926579 8.411462 41 O 5.860146 6.449882 7.832603 5.725116 8.490434 42 H 5.970725 6.755446 8.143406 6.164610 8.894971 6 7 8 9 10 6 C 0.000000 7 C 1.387435 0.000000 8 O 4.926821 6.125015 0.000000 9 Si 5.439758 6.743963 1.626202 0.000000 10 H 4.660332 5.734600 0.971065 2.265099 0.000000 11 C 4.853631 5.337755 3.757970 5.332688 3.183452 12 C 5.338554 5.483626 4.966044 6.200372 4.036326 13 C 4.560515 5.900233 2.944491 1.857670 3.377469 14 C 4.776394 6.135334 3.795937 2.844166 4.390079 15 C 4.288491 5.485635 3.757085 2.839217 3.859387 16 C 4.756247 6.001096 5.037055 4.143740 5.514042 17 C 4.265577 5.333961 5.008771 4.141529 5.101615 18 C 4.509499 5.607516 5.543583 4.659687 5.814021 19 H 5.375276 6.747536 3.808117 2.961814 4.573264 20 H 4.569009 5.646827 3.738283 2.959093 3.616057 21 H 5.337197 6.523005 5.825887 4.989115 6.374996 22 H 4.534577 5.388292 5.780113 4.984876 5.728320 23 H 4.940406 5.865596 6.593918 5.742621 6.832723 24 H 6.170713 6.422832 5.054437 6.201777 4.110559 25 H 5.194925 5.135529 5.625597 6.709021 4.682839 26 C 6.123684 6.395763 4.965923 6.529353 4.299940 27 C 5.982140 5.994832 5.700391 7.132755 4.876351 28 H 2.146698 1.082557 7.056669 7.564388 6.729860 29 H 3.858420 3.381953 6.047784 7.157309 5.269916 30 H 2.140410 3.382560 2.792778 3.417906 2.586672 31 H 6.717418 6.907388 5.735073 7.341690 5.174637 32 H 6.831965 7.226252 4.872090 6.391482 4.216858 33 H 5.607597 5.415175 6.171633 7.598497 5.389062 34 H 4.388488 4.735178 4.316350 5.837987 3.844978 35 H 5.250276 5.942094 3.194350 4.818850 2.847195 36 H 3.383325 2.146518 7.402950 8.257720 6.804667 37 H 1.082711 2.148653 5.111389 5.368015 5.032568 38 H 7.015962 6.951549 6.592392 8.004934 5.751555 39 O 6.341676 7.531300 2.606374 1.639590 2.774414 40 H 6.872623 8.066793 3.497160 2.254439 3.698797 41 O 6.596356 7.950813 2.620270 1.634099 3.513060 42 H 7.126796 8.450316 2.737932 2.241656 3.637206 11 12 13 14 15 11 C 0.000000 12 C 2.698838 0.000000 13 C 6.117925 6.824912 0.000000 14 C 6.812329 7.851801 1.397847 0.000000 15 C 6.464292 6.645391 1.398191 2.398319 0.000000 16 C 7.712318 8.606419 2.424601 1.387993 2.772161 17 C 7.406617 7.519958 2.426554 2.774850 1.388367 18 C 7.984010 8.458945 2.802081 2.404658 2.403104 19 H 6.889325 8.246797 2.148477 1.083543 3.382756 20 H 6.253531 6.054712 2.153343 3.386165 1.085041 21 H 8.401879 9.484682 3.403008 2.145114 3.854995 22 H 7.893026 7.661455 3.404836 3.857564 2.145959 23 H 8.841611 9.244803 3.885008 3.386417 3.385228 24 H 3.294070 1.091454 7.023593 8.160221 6.845495 25 H 3.574732 1.089860 7.091628 8.126517 6.706114 26 C 1.530617 2.447613 7.461397 8.256127 7.721126 27 C 2.451919 1.531244 7.845848 8.735782 7.834675 28 H 6.365604 6.524902 6.537388 6.610676 6.076360 29 H 3.678103 2.713653 7.126916 7.857635 6.768915 30 H 3.740037 4.565321 3.030244 3.601775 3.149569 31 H 2.179509 3.426240 8.272740 8.956513 8.615321 32 H 2.162628 2.738274 7.548009 8.432687 7.853476 33 H 2.739440 2.166058 8.103581 8.884004 8.052108 34 H 1.091033 3.266860 6.363775 6.888257 6.698375 35 H 1.089220 3.582196 5.805007 6.427483 6.371851 36 H 5.593361 5.120866 7.688495 8.113013 7.188282 37 H 5.630432 6.305147 4.205705 4.147705 4.000351 38 H 3.429201 2.183122 8.802717 9.746322 8.755268 39 O 5.920102 6.159875 2.858560 4.095987 3.225364 40 H 6.850910 6.957242 3.035398 4.211963 3.241724 41 O 6.274511 7.547962 2.780977 3.100333 4.048671 42 H 6.154539 7.593614 3.658795 3.972524 4.906826 16 17 18 19 20 16 C 0.000000 17 C 2.403887 0.000000 18 C 1.388728 1.388352 0.000000 19 H 2.141397 3.858338 3.383880 0.000000 20 H 3.857139 2.138505 3.381296 4.285896 0.000000 21 H 1.082841 3.385615 2.146058 2.464177 4.939975 22 H 3.386034 1.082716 2.146369 4.941052 2.459299 23 H 2.146585 2.146021 1.082935 4.277471 4.274268 24 H 9.003735 7.829639 8.857524 8.545117 6.139453 25 H 8.735958 7.430249 8.422162 8.639238 6.072824 26 C 9.177983 8.699304 9.382814 8.343778 7.364321 27 C 9.518595 8.697522 9.503326 8.998506 7.359557 28 H 6.262147 5.694267 5.796742 7.238397 6.333483 29 H 8.229367 7.195048 7.922842 8.366710 6.433532 30 H 4.185741 3.803714 4.276597 4.081357 3.337356 31 H 9.868579 9.559805 10.150140 8.959130 8.331892 32 H 9.460577 8.947543 9.696369 8.485429 7.420351 33 H 9.546691 8.776470 9.499229 9.169070 7.664146 34 H 7.653602 7.483361 7.930710 6.961798 6.612951 35 H 7.450942 7.403574 7.893373 6.354690 6.247515 36 H 8.082499 7.151914 7.617430 8.711872 7.100583 37 H 3.909914 3.753666 3.708128 4.761338 4.519086 38 H 10.550022 9.640248 10.503362 10.010756 8.204647 39 O 5.233642 4.583946 5.432719 4.398243 2.831145 40 H 5.231440 4.486620 5.344382 4.583359 2.857858 41 O 4.463919 5.170335 5.338265 2.670196 4.393485 42 H 5.343836 6.073123 6.254725 3.428850 5.161538 21 22 23 24 25 21 H 0.000000 22 H 4.281152 0.000000 23 H 2.472801 2.473182 0.000000 24 H 9.931134 7.960840 9.693625 0.000000 25 H 9.631847 7.424429 9.119962 1.751645 0.000000 26 C 9.902343 9.096489 10.237816 2.849645 3.416146 27 C 10.306823 8.917500 10.281028 2.164575 2.214096 28 H 6.658785 5.674400 5.859808 7.471037 6.117066 29 H 8.972376 7.212929 8.466113 3.752666 2.224486 30 H 4.968227 4.383498 5.103590 5.149367 4.781109 31 H 10.518855 9.994167 10.984903 3.860967 4.301702 32 H 10.225826 9.363890 10.611228 2.707374 3.800652 33 H 10.277888 8.967936 10.198559 3.052606 2.463475 34 H 8.254756 7.967834 8.707405 4.075885 3.931313 35 H 8.095400 8.014133 8.809868 3.972130 4.516036 36 H 8.654416 7.041763 7.866727 6.131654 4.529250 37 H 4.383525 4.129197 4.058648 7.079808 6.204810 38 H 11.360094 9.811274 11.282170 2.425375 2.691235 39 O 6.179270 5.178812 6.477940 5.905286 6.609201 40 H 6.172884 5.021867 6.342895 6.674861 7.324401 41 O 5.045747 6.129894 6.381255 7.534762 8.160531 42 H 5.869944 7.019682 7.298483 7.529290 8.310124 26 27 28 29 30 26 C 0.000000 27 C 1.527232 0.000000 28 H 7.416290 6.993662 0.000000 29 H 3.978514 3.002538 4.272565 0.000000 30 H 5.147875 5.358199 4.276692 4.291091 0.000000 31 H 1.091084 2.187164 7.870256 4.548929 5.886302 32 H 1.093682 2.152962 8.276192 4.816566 5.586966 33 H 2.149344 1.093393 6.343749 2.376254 5.364825 34 H 2.171055 2.839316 5.696461 3.379137 3.694563 35 H 2.197678 3.413407 6.947530 4.698309 3.825470 36 H 6.188262 5.381728 2.473771 2.450348 4.937160 37 H 6.993463 6.973536 2.479696 4.941121 2.455513 38 H 2.186559 1.091324 7.923996 3.766766 6.408309 39 O 6.857142 7.284416 8.395728 7.505210 4.379216 40 H 7.786276 8.148970 8.870260 8.224858 5.031083 41 O 7.475869 8.306790 8.707115 8.529262 4.644179 42 H 7.261637 8.226972 9.253050 8.765305 5.110067 31 32 33 34 35 31 H 0.000000 32 H 1.760859 0.000000 33 H 2.475452 3.049067 0.000000 34 H 2.443851 3.058733 2.690066 0.000000 35 H 2.660695 2.443356 3.794275 1.764875 0.000000 36 H 6.593667 7.112827 4.577902 4.965267 6.474209 37 H 7.570580 7.653773 6.635362 5.176859 5.867730 38 H 2.592975 2.479047 1.762534 3.854698 4.293489 39 O 7.787181 6.537985 7.902658 6.613431 5.530614 40 H 8.731044 7.462568 8.757031 7.519286 6.481941 41 O 8.152592 7.277730 8.779747 6.738328 5.538019 42 H 7.870315 6.978475 8.757047 6.679322 5.306928 36 37 38 39 40 36 H 0.000000 37 H 4.282970 0.000000 38 H 6.126636 8.024010 0.000000 39 O 8.825142 6.401463 8.013612 0.000000 40 H 9.424559 6.839670 8.861040 0.959849 0.000000 41 O 9.572135 6.371691 9.171057 2.746949 3.095655 42 H 9.968105 6.983705 9.044148 3.171803 3.629169 41 42 41 O 0.000000 42 H 0.960238 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3422495 0.1724671 0.1276508 Leave Link 202 at Thu Mar 1 19:37:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1931.8762118488 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028894840 Hartrees. Nuclear repulsion after empirical dispersion term = 1931.8733223648 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3723 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.62D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 243 GePol: Fraction of low-weight points (<1% of avg) = 6.53% GePol: Cavity surface area = 418.803 Ang**2 GePol: Cavity volume = 522.637 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158324323 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1931.8574899326 Hartrees. Leave Link 301 at Thu Mar 1 19:37:21 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43118 LenP2D= 92428. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.49D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 19:37:24 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 19:37:25 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000129 0.000011 0.000101 Rot= 1.000000 -0.000008 0.000003 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46495960000 Leave Link 401 at Thu Mar 1 19:37:33 2018, MaxMem= 3087007744 cpu: 93.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2618. Iteration 1 A*A^-1 deviation from orthogonality is 7.32D-15 for 1872 119. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-13 for 2723 937. E= -1479.02838873052 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02838873052 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 1.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.62D-06 MaxDP=2.84D-04 OVMax= 7.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.61D-06 CP: 1.00D+00 E= -1479.02841238216 Delta-E= -0.000023651647 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02841238216 IErMin= 2 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=5.87D-05 DE=-2.37D-05 OVMax= 2.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.11D+00 E= -1479.02841351411 Delta-E= -0.000001131949 Rises=F Damp=F DIIS: error= 9.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02841351411 IErMin= 3 ErrMin= 9.16D-06 ErrMax= 9.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-08 BMatP= 4.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-01 0.317D+00 0.727D+00 Coeff: -0.444D-01 0.317D+00 0.727D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.20D-07 MaxDP=4.27D-05 DE=-1.13D-06 OVMax= 8.10D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.67D-07 CP: 1.00D+00 1.14D+00 9.10D-01 E= -1479.02841358860 Delta-E= -0.000000074486 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02841358860 IErMin= 4 ErrMin= 4.55D-06 ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 9.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-02-0.968D-01 0.366D+00 0.728D+00 Coeff: 0.327D-02-0.968D-01 0.366D+00 0.728D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=1.70D-05 DE=-7.45D-08 OVMax= 2.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.14D+00 1.07D+00 8.63D-01 E= -1479.02841361833 Delta-E= -0.000000029736 Rises=F Damp=F DIIS: error= 9.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02841361833 IErMin= 5 ErrMin= 9.29D-07 ErrMax= 9.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-10 BMatP= 3.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-02-0.436D-01 0.846D-01 0.220D+00 0.737D+00 Coeff: 0.279D-02-0.436D-01 0.846D-01 0.220D+00 0.737D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=3.38D-06 DE=-2.97D-08 OVMax= 6.62D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.43D-08 CP: 1.00D+00 1.14D+00 1.09D+00 9.01D-01 1.00D+00 E= -1479.02841361918 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02841361918 IErMin= 6 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 7.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-03-0.499D-02-0.129D-01-0.764D-02 0.299D+00 0.726D+00 Coeff: 0.705D-03-0.499D-02-0.129D-01-0.764D-02 0.299D+00 0.726D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=1.73D-06 DE=-8.48D-10 OVMax= 4.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.14D+00 1.09D+00 9.12D-01 1.09D+00 CP: 9.37D-01 E= -1479.02841361936 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02841361936 IErMin= 7 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-04 0.374D-02-0.153D-01-0.308D-01 0.171D-01 0.268D+00 Coeff-Com: 0.757D+00 Coeff: -0.886D-04 0.374D-02-0.153D-01-0.308D-01 0.171D-01 0.268D+00 Coeff: 0.757D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.46D-09 MaxDP=5.28D-07 DE=-1.81D-10 OVMax= 1.27D-06 Error on total polarization charges = 0.00900 SCF Done: E(RM062X) = -1479.02841362 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0035 KE= 1.473799759405D+03 PE=-7.343426688108D+03 EE= 2.458741025151D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.94 (included in total energy above) Leave Link 502 at Thu Mar 1 19:50:03 2018, MaxMem= 3087007744 cpu: 8939.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 19:50:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55280208D+02 Leave Link 801 at Thu Mar 1 19:50:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 19:50:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 19:50:04 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 19:50:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 19:50:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43118 LenP2D= 92428. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Thu Mar 1 19:50:26 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 19:50:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 19:54:30 2018, MaxMem= 3087007744 cpu: 2924.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.42009945D-01-4.50459501D-02 3.25796084D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000160376 -0.000221260 -0.000011366 2 6 -0.000015418 -0.000027921 0.000000988 3 6 0.000017685 0.000029862 -0.000040159 4 6 0.000008788 -0.000069143 0.000045126 5 6 0.000074572 0.000030547 -0.000037275 6 6 0.000066384 -0.000063515 0.000050983 7 6 0.000097539 -0.000017968 0.000007083 8 8 -0.000195150 0.000049892 -0.000187448 9 14 -0.000255146 0.000144957 -0.000150261 10 1 -0.000016727 -0.000005628 -0.000004620 11 6 0.000124039 -0.000096160 0.000075976 12 6 -0.000087291 0.000062288 0.000004520 13 6 -0.000021668 0.000022407 -0.000036030 14 6 -0.000047517 0.000053948 -0.000031735 15 6 0.000077349 -0.000059071 -0.000017746 16 6 0.000033542 0.000013279 -0.000008015 17 6 0.000159907 -0.000101353 0.000006124 18 6 0.000134879 -0.000071044 0.000011314 19 1 -0.000009153 0.000011948 -0.000002532 20 1 0.000007765 -0.000007431 -0.000001925 21 1 0.000001428 0.000003614 -0.000000298 22 1 0.000018765 -0.000016240 0.000000383 23 1 0.000016713 -0.000009441 0.000001108 24 1 -0.000009472 -0.000006729 -0.000001841 25 1 -0.000020507 0.000011842 -0.000010298 26 6 0.000207918 -0.000053764 0.000182167 27 6 0.000064218 0.000115438 0.000168394 28 1 0.000011694 -0.000001506 0.000000438 29 1 -0.000001472 0.000006329 -0.000005477 30 1 -0.000000558 -0.000008680 0.000006408 31 1 0.000023770 0.000005654 0.000027490 32 1 0.000023022 -0.000016030 0.000015337 33 1 0.000002924 0.000020807 0.000013659 34 1 0.000006946 -0.000002753 0.000009247 35 1 0.000021991 -0.000015399 0.000003916 36 1 0.000007444 0.000005982 -0.000006492 37 1 0.000007892 -0.000008193 0.000007072 38 1 0.000007160 0.000013202 0.000017303 39 8 -0.000159796 0.000106888 -0.000056615 40 1 -0.000006612 0.000005463 0.000001434 41 8 -0.000200705 0.000152897 -0.000043278 42 1 -0.000016767 0.000011987 -0.000003056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255146 RMS 0.000072285 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 19:54:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 300 Point Number: 109 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.042866 -0.399762 -1.081388 2 6 2.049303 -0.512849 0.747947 3 6 3.195617 -0.613023 1.535374 4 6 0.803890 -0.508462 1.377917 5 6 3.097962 -0.705800 2.916771 6 6 0.704303 -0.612677 2.758391 7 6 1.852560 -0.707714 3.531340 8 8 -1.136054 -0.454646 -1.809067 9 14 -2.362956 0.585891 -1.571312 10 1 -0.222869 -0.125456 -1.782717 11 6 2.185613 -2.197620 -1.583431 12 6 3.805759 -0.039459 -1.548877 13 6 -2.705735 1.013261 0.203736 14 6 -3.628227 0.282200 0.957748 15 6 -2.031498 2.067026 0.828174 16 6 -3.871943 0.594999 2.287892 17 6 -2.271478 2.383971 2.158407 18 6 -3.195193 1.648416 2.888633 19 1 -4.169225 -0.533019 0.492125 20 1 -1.306140 2.648441 0.268597 21 1 -4.594210 0.021394 2.855212 22 1 -1.740285 3.204191 2.624613 23 1 -3.388398 1.896649 3.924876 24 1 3.773686 0.549765 -2.467059 25 1 4.301213 0.574445 -0.796919 26 6 3.435833 -2.279777 -2.462628 27 6 4.487869 -1.385209 -1.810397 28 1 1.779286 -0.779985 4.608994 29 1 4.176638 -0.619202 1.076054 30 1 -0.099890 -0.420290 0.784153 31 1 3.779195 -3.309820 -2.570227 32 1 3.211062 -1.903437 -3.464619 33 1 4.804596 -1.836063 -0.865981 34 1 2.303174 -2.809512 -0.687818 35 1 1.282113 -2.521697 -2.098272 36 1 3.997817 -0.779338 3.514616 37 1 -0.272007 -0.607927 3.226429 38 1 5.375598 -1.271026 -2.434807 39 8 -1.963555 1.946607 -2.394225 40 1 -2.540269 2.709060 -2.308340 41 8 -3.720452 -0.146022 -2.111484 42 1 -3.638972 -0.700313 -2.891343 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.12857 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. Point Number110 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 19:54:31 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.041452 -0.401689 -1.081466 2 6 0 2.048947 -0.513476 0.747967 3 6 0 3.195999 -0.612297 1.534518 4 6 0 0.804054 -0.510058 1.378913 5 6 0 3.099600 -0.705026 2.915977 6 6 0 0.705722 -0.614127 2.759513 7 6 0 1.854684 -0.708074 3.531535 8 8 0 -1.139373 -0.453882 -1.812210 9 14 0 -2.365373 0.587293 -1.572744 10 1 0 -0.225666 -0.126369 -1.783969 11 6 0 2.188455 -2.199812 -1.581670 12 6 0 3.803693 -0.038050 -1.548826 13 6 0 -2.706232 1.013698 0.202907 14 6 0 -3.629252 0.283402 0.957012 15 6 0 -2.029718 2.065744 0.827783 16 6 0 -3.871222 0.595236 2.287704 17 6 0 -2.267913 2.381691 2.158572 18 6 0 -3.192143 1.646884 2.888907 19 1 0 -4.171998 -0.530454 0.491039 20 1 0 -1.303942 2.646559 0.268118 21 1 0 -4.593912 0.022240 2.855102 22 1 0 -1.734905 3.200522 2.625149 23 1 0 -3.383935 1.894345 3.925597 24 1 0 3.770727 0.548885 -2.468448 25 1 0 4.297003 0.578929 -0.797965 26 6 0 3.440343 -2.280951 -2.458632 27 6 0 4.489411 -1.382645 -1.806768 28 1 0 1.782334 -0.780338 4.609253 29 1 0 4.176633 -0.617469 1.074402 30 1 0 -0.100288 -0.422767 0.785838 31 1 0 3.786154 -3.310455 -2.563485 32 1 0 3.216329 -1.907276 -3.461781 33 1 0 4.806124 -1.830960 -0.861152 34 1 0 2.305419 -2.810472 -0.685150 35 1 0 1.286470 -2.526100 -2.097761 36 1 0 4.000013 -0.777613 3.513099 37 1 0 -0.270193 -0.610176 3.228376 38 1 0 5.377619 -1.267548 -2.430339 39 8 0 -1.966163 1.948376 -2.395154 40 1 0 -2.542365 2.711062 -2.307902 41 8 0 -3.723800 -0.143438 -2.112202 42 1 0 -3.643417 -0.697323 -2.892460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832861 0.000000 3 C 2.867177 1.394329 0.000000 4 C 2.756150 1.395659 2.399180 0.000000 5 C 4.146232 2.416781 1.387920 2.769496 0.000000 6 C 4.072152 2.420888 2.775264 1.388004 2.400707 7 C 4.626936 2.797116 2.407567 2.403501 1.388790 8 O 3.264102 4.089431 5.479154 3.736754 6.355133 9 Si 4.543076 5.107212 6.482510 4.467855 7.189202 10 H 2.389379 3.425554 4.791270 3.348337 5.786340 11 C 1.872180 2.879306 3.639503 3.679251 4.826324 12 C 1.859073 2.929236 3.194693 4.218090 4.568925 13 C 5.117953 5.024051 6.265252 4.003365 6.634941 14 C 6.064786 5.737653 6.907954 4.523470 7.077569 15 C 5.129120 4.826412 5.914346 3.868949 6.192545 16 C 6.877854 6.216786 7.209094 4.889354 7.118832 17 C 6.067592 5.385822 6.261608 4.290345 6.237922 18 C 6.881208 6.059687 6.909893 4.785611 6.717011 19 H 6.410640 6.226271 7.441970 5.054683 7.667263 20 H 4.722801 4.632271 5.698541 3.954964 6.134775 21 H 7.726857 6.989605 7.926492 5.621433 7.728049 22 H 6.401234 5.624512 6.327786 4.665600 6.221762 23 H 7.731577 6.738779 7.436131 5.459488 7.057782 24 H 2.411992 3.799798 4.207422 4.972394 5.569088 25 H 2.475782 2.938879 2.841075 4.257392 4.108003 26 C 2.717555 3.916916 4.334669 4.981248 5.611245 27 C 2.735113 3.638405 3.664771 4.948922 4.969413 28 H 5.709186 3.879668 3.388316 3.386027 2.146636 29 H 3.041928 2.155092 1.083225 3.388001 2.135197 30 H 2.841534 2.151482 3.385550 1.084985 3.854406 31 H 3.701524 4.669764 4.941859 5.681342 6.106073 32 H 3.051725 4.585568 5.161432 5.586019 6.491134 33 H 3.120058 3.453556 3.133190 4.772760 4.294957 34 H 2.455398 2.719521 3.248389 3.436038 4.246380 35 H 2.473049 3.567940 4.527956 4.047766 5.633943 36 H 5.008723 3.394463 2.142090 3.852336 1.082852 37 H 4.895090 3.397085 3.857932 2.141155 3.385571 38 H 3.701240 4.663723 4.572626 6.000141 5.838570 39 O 4.827997 5.662246 6.974760 5.287872 7.804525 40 H 5.674922 6.388750 7.664054 5.930155 8.413699 41 O 5.862357 6.453069 7.835943 5.729202 8.494513 42 H 5.973678 6.759403 8.147574 6.169254 8.899791 6 7 8 9 10 6 C 0.000000 7 C 1.387428 0.000000 8 O 4.932617 6.130629 0.000000 9 Si 5.444583 6.748371 1.626181 0.000000 10 H 4.663541 5.737667 0.971042 2.265452 0.000000 11 C 4.853737 5.336812 3.765084 5.339043 3.188741 12 C 5.337703 5.482485 4.967514 6.200726 4.037181 13 C 4.563714 5.903069 2.944407 1.857671 3.376483 14 C 4.779809 6.138790 3.796271 2.844188 4.389224 15 C 4.289047 5.485701 3.756433 2.839191 3.857617 16 C 4.757477 6.002643 5.037156 4.143755 5.512650 17 C 4.263633 5.331742 5.008111 4.141507 5.099487 18 C 4.508023 5.606180 5.543246 4.659679 5.812072 19 H 5.380067 6.752559 3.808889 2.961833 4.573017 20 H 4.569231 5.646270 3.737322 2.959050 3.614259 21 H 5.338560 6.524975 5.826176 4.989137 6.373745 22 H 4.530592 5.383661 5.779228 4.984853 5.725935 23 H 4.937356 5.862678 6.593532 5.742613 6.830600 24 H 6.170772 6.422692 5.054233 6.201248 4.110430 25 H 5.193875 5.134772 5.625796 6.707280 4.682327 26 C 6.122539 6.392993 4.972911 6.535898 4.305464 27 C 5.979786 5.991187 5.704897 7.136069 4.879621 28 H 2.146685 1.082558 7.062446 7.569080 6.732980 29 H 3.858345 3.381887 6.051381 7.159376 5.271783 30 H 2.140482 3.382628 2.798306 3.422534 2.589880 31 H 6.715173 6.903060 5.743278 7.349509 5.180805 32 H 6.832267 7.224862 4.879097 6.398963 4.223033 33 H 5.603855 5.409952 6.176552 7.601623 5.392228 34 H 4.387330 4.733252 4.323237 5.843708 3.849442 35 H 5.252239 5.942816 3.203177 4.827506 2.853722 36 H 3.383338 2.146536 7.407902 8.261168 6.807306 37 H 1.082709 2.148625 5.117364 5.373497 5.035837 38 H 7.013425 6.947520 6.596614 8.008110 5.754727 39 O 6.346336 7.535333 2.606577 1.639596 2.776228 40 H 6.876456 8.069917 3.497279 2.254369 3.700353 41 O 6.601198 7.955505 2.620235 1.634108 3.513541 42 H 7.132091 8.455586 2.737962 2.241715 3.638099 11 12 13 14 15 11 C 0.000000 12 C 2.698757 0.000000 13 C 6.121219 6.823040 0.000000 14 C 6.815935 7.850556 1.397845 0.000000 15 C 6.464782 6.641002 1.398192 2.398322 0.000000 16 C 7.713886 8.603740 2.424601 1.387995 2.772165 17 C 7.405322 7.514276 2.426552 2.774852 1.388366 18 C 7.983355 8.454242 2.802076 2.404655 2.403104 19 H 6.894798 8.247130 2.148463 1.083543 3.382750 20 H 6.253467 6.049491 2.153347 3.386170 1.085045 21 H 8.403746 9.482509 3.403007 2.145115 3.854999 22 H 7.890101 7.654182 3.404840 3.857566 2.145964 23 H 8.839890 9.239344 3.885002 3.386416 3.385223 24 H 3.293220 1.091460 7.021623 8.158673 6.841868 25 H 3.575133 1.089867 7.087742 8.123596 6.699334 26 C 1.530644 2.447524 7.464509 8.259643 7.721130 27 C 2.452107 1.531234 7.845925 8.736526 7.831429 28 H 6.364540 6.523713 6.540771 6.614807 6.077124 29 H 3.675783 2.712220 7.126994 7.858574 6.766036 30 H 3.741835 4.565056 3.032191 3.602993 3.149149 31 H 2.179479 3.426145 8.276612 8.960912 8.615600 32 H 2.162618 2.738319 7.552401 8.437226 7.855332 33 H 2.739962 2.166169 8.103073 8.884358 8.047703 34 H 1.091025 3.267580 6.366284 6.891232 6.697750 35 H 1.089215 3.581638 5.810758 6.433449 6.375024 36 H 5.591160 5.119432 7.690247 8.115727 7.187020 37 H 5.631025 6.304406 4.210074 4.152211 4.002415 38 H 3.429303 2.183110 8.802654 9.746964 8.751847 39 O 5.927062 6.160633 2.858539 4.095732 3.225700 40 H 6.857459 6.957461 3.035137 4.211237 3.242185 41 O 6.282109 7.549281 2.781032 3.100195 4.048939 42 H 6.163309 7.596015 3.658853 3.972462 4.907012 16 17 18 19 20 16 C 0.000000 17 C 2.403892 0.000000 18 C 1.388725 1.388356 0.000000 19 H 2.141412 3.858340 3.383886 0.000000 20 H 3.857147 2.138507 3.381300 4.285889 0.000000 21 H 1.082841 3.385622 2.146058 2.464198 4.939984 22 H 3.386035 1.082717 2.146370 4.941055 2.459309 23 H 2.146585 2.146017 1.082935 4.277485 4.274267 24 H 9.001251 7.825194 8.853723 8.544613 6.135250 25 H 8.731639 7.422209 8.415514 8.638069 6.064834 26 C 9.179278 8.697298 9.381574 8.349403 7.363678 27 C 9.517190 8.692271 9.499141 9.001453 7.355445 28 H 6.264542 5.692870 5.796242 7.244045 6.333575 29 H 8.228653 7.190449 7.919506 8.369439 6.429671 30 H 4.184719 3.801049 4.273865 4.083788 3.337300 31 H 9.870352 9.557723 10.148912 8.966086 8.331450 32 H 9.463219 8.947654 9.697000 8.491631 7.421752 33 H 9.544530 8.769672 9.493714 9.172045 7.658741 34 H 7.654254 7.480687 7.928751 6.966982 6.611761 35 H 7.454986 7.405161 7.895481 6.362339 6.250121 36 H 8.083480 7.148625 7.615439 8.716404 7.098366 37 H 3.912198 3.753217 3.707742 4.766912 4.520851 38 H 10.548505 9.634791 10.499005 10.013637 8.200314 39 O 5.233488 4.584238 5.432792 4.397774 2.831786 40 H 5.230887 4.487003 5.344297 4.582270 2.858973 41 O 4.463916 5.170628 5.338446 2.669743 4.393827 42 H 5.343847 6.073323 6.254850 3.428602 5.161776 21 22 23 24 25 21 H 0.000000 22 H 4.281154 0.000000 23 H 2.472809 2.473169 0.000000 24 H 9.928984 7.955369 9.689338 0.000000 25 H 9.628249 7.414471 9.112584 1.751680 0.000000 26 C 9.904024 9.092556 10.235343 2.849074 3.416225 27 C 10.305992 8.910075 10.275615 2.164518 2.214154 28 H 6.661658 5.670528 5.857615 7.470904 6.116305 29 H 8.972322 7.206119 8.461720 3.751924 2.225223 30 H 4.967146 4.379870 5.099945 5.149684 4.779958 31 H 10.521094 9.989837 10.982181 3.860541 4.301783 32 H 10.228680 9.362427 10.610804 2.706805 3.800655 33 H 10.276456 8.958525 10.191562 3.052722 2.463891 34 H 8.255810 7.963313 8.704197 4.075851 3.932832 35 H 8.099615 8.014286 8.811008 3.970450 4.515970 36 H 8.656112 7.035859 7.863346 6.131156 4.529203 37 H 4.385639 4.126825 4.056370 7.079990 6.203602 38 H 11.359175 9.803551 11.276539 2.425486 2.691069 39 O 6.179017 5.179266 6.478032 5.905578 6.607091 40 H 6.172132 5.022604 6.342853 6.675021 7.321397 41 O 5.045656 6.130275 6.381464 7.534862 8.159799 42 H 5.869895 7.019944 7.298628 7.530096 8.310596 26 27 28 29 30 26 C 0.000000 27 C 1.527227 0.000000 28 H 7.413220 6.989733 0.000000 29 H 3.973868 2.997410 4.272513 0.000000 30 H 5.149321 5.358014 4.276754 4.291064 0.000000 31 H 1.091081 2.187154 7.865428 4.543003 5.887371 32 H 1.093674 2.152914 8.274534 4.812768 5.589810 33 H 2.149370 1.093381 6.338174 2.369639 5.363624 34 H 2.171101 2.840164 5.694363 3.377385 3.694911 35 H 2.197611 3.413355 6.948208 4.696651 3.829131 36 H 6.183431 5.376482 2.473796 2.450323 4.937240 37 H 6.992970 6.971601 2.479645 4.941044 2.455603 38 H 2.186509 1.091330 7.919552 3.761407 6.408191 39 O 6.864513 7.288095 8.399930 7.507018 4.384349 40 H 7.793312 8.152021 8.873552 8.225815 5.035459 41 O 7.484245 8.311784 8.712124 8.532056 4.648279 42 H 7.271571 8.233547 9.258583 8.769011 5.114589 31 32 33 34 35 31 H 0.000000 32 H 1.760837 0.000000 33 H 2.475315 3.049023 0.000000 34 H 2.443501 3.058627 2.691457 0.000000 35 H 2.660927 2.442919 3.794784 1.764821 0.000000 36 H 6.586797 7.109096 4.570932 4.962807 6.473196 37 H 7.569089 7.654835 6.632009 5.175980 5.870409 38 H 2.593060 2.478769 1.762495 3.855478 4.293257 39 O 7.795690 6.546905 7.905720 6.619453 5.539765 40 H 8.739230 7.471482 8.759186 7.524737 6.490917 41 O 8.162907 7.286829 8.784785 6.745445 5.547980 42 H 7.882589 6.988865 8.763908 6.687770 5.317872 36 37 38 39 40 36 H 0.000000 37 H 4.282962 0.000000 38 H 6.120644 8.021906 0.000000 39 O 8.828008 6.406762 8.017140 0.000000 40 H 9.426432 6.844251 8.863998 0.959850 0.000000 41 O 9.576193 6.377070 9.176091 2.746823 3.095522 42 H 9.972946 6.989340 9.050845 3.171784 3.629202 41 42 41 O 0.000000 42 H 0.960235 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3421844 0.1724124 0.1276103 Leave Link 202 at Thu Mar 1 19:54:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1931.7078954163 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028891140 Hartrees. Nuclear repulsion after empirical dispersion term = 1931.7050063023 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3722 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.96D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 240 GePol: Fraction of low-weight points (<1% of avg) = 6.45% GePol: Cavity surface area = 418.866 Ang**2 GePol: Cavity volume = 522.726 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158348763 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1931.6891714261 Hartrees. Leave Link 301 at Thu Mar 1 19:54:32 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43119 LenP2D= 92428. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.49D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 19:54:34 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 19:54:35 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000129 0.000012 0.000099 Rot= 1.000000 -0.000007 0.000003 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46500731101 Leave Link 401 at Thu Mar 1 19:54:43 2018, MaxMem= 3087007744 cpu: 93.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41559852. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 1818. Iteration 1 A*A^-1 deviation from orthogonality is 6.50D-15 for 1756 195. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 1177. Iteration 1 A^-1*A deviation from orthogonality is 8.84D-14 for 2880 936. E= -1479.02841282107 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02841282107 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.82D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.60D-06 MaxDP=2.72D-04 OVMax= 7.65D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.59D-06 CP: 1.00D+00 E= -1479.02843665025 Delta-E= -0.000023829179 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02843665025 IErMin= 2 ErrMin= 3.99D-05 ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-07 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=5.99D-05 DE=-2.38D-05 OVMax= 2.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 1.11D+00 E= -1479.02843779998 Delta-E= -0.000001149734 Rises=F Damp=F DIIS: error= 9.22D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02843779998 IErMin= 3 ErrMin= 9.22D-06 ErrMax= 9.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-08 BMatP= 4.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.319D+00 0.725D+00 Coeff: -0.447D-01 0.319D+00 0.725D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=4.29D-05 DE=-1.15D-06 OVMax= 8.38D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.73D-07 CP: 1.00D+00 1.14D+00 9.09D-01 E= -1479.02843787721 Delta-E= -0.000000077231 Rises=F Damp=F DIIS: error= 4.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02843787721 IErMin= 4 ErrMin= 4.58D-06 ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 9.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-02-0.979D-01 0.363D+00 0.731D+00 Coeff: 0.333D-02-0.979D-01 0.363D+00 0.731D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=1.70D-05 DE=-7.72D-08 OVMax= 2.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.14D+00 1.07D+00 8.67D-01 E= -1479.02843790761 Delta-E= -0.000000030404 Rises=F Damp=F DIIS: error= 9.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02843790761 IErMin= 5 ErrMin= 9.22D-07 ErrMax= 9.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-10 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.441D-01 0.846D-01 0.221D+00 0.735D+00 Coeff: 0.282D-02-0.441D-01 0.846D-01 0.221D+00 0.735D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=3.38D-06 DE=-3.04D-08 OVMax= 6.78D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.51D-08 CP: 1.00D+00 1.15D+00 1.09D+00 9.04D-01 9.99D-01 E= -1479.02843790832 Delta-E= -0.000000000707 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02843790832 IErMin= 6 ErrMin= 3.03D-07 ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 7.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-03-0.510D-02-0.126D-01-0.729D-02 0.300D+00 0.724D+00 Coeff: 0.714D-03-0.510D-02-0.126D-01-0.729D-02 0.300D+00 0.724D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=1.77D-06 DE=-7.07D-10 OVMax= 5.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.15D+00 1.09D+00 9.16D-01 1.09D+00 CP: 9.35D-01 E= -1479.02843790857 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02843790857 IErMin= 7 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-04 0.377D-02-0.152D-01-0.310D-01 0.176D-01 0.268D+00 Coeff-Com: 0.757D+00 Coeff: -0.892D-04 0.377D-02-0.152D-01-0.310D-01 0.176D-01 0.268D+00 Coeff: 0.757D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.56D-09 MaxDP=5.40D-07 DE=-2.46D-10 OVMax= 1.27D-06 Error on total polarization charges = 0.00900 SCF Done: E(RM062X) = -1479.02843791 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0035 KE= 1.473799466319D+03 PE=-7.343089045208D+03 EE= 2.458571969555D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.94 (included in total energy above) Leave Link 502 at Thu Mar 1 20:07:23 2018, MaxMem= 3087007744 cpu: 9027.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 20:07:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55368638D+02 Leave Link 801 at Thu Mar 1 20:07:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 20:07:25 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 20:07:26 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 20:07:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 20:07:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43119 LenP2D= 92428. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Thu Mar 1 20:07:50 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 20:07:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 20:11:55 2018, MaxMem= 3087007744 cpu: 2925.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.45127060D-01-4.53844221D-02 3.28361820D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000156591 -0.000226549 -0.000006916 2 6 -0.000016151 -0.000028048 0.000002673 3 6 0.000014973 0.000034699 -0.000036013 4 6 0.000006542 -0.000072280 0.000043721 5 6 0.000068792 0.000037965 -0.000032633 6 6 0.000060987 -0.000064655 0.000049578 7 6 0.000090334 -0.000013605 0.000008391 8 8 -0.000187312 0.000047585 -0.000182300 9 14 -0.000242659 0.000142142 -0.000145636 10 1 -0.000016793 -0.000005945 -0.000004374 11 6 0.000123084 -0.000096745 0.000077909 12 6 -0.000087350 0.000059263 0.000002938 13 6 -0.000018686 0.000021717 -0.000034789 14 6 -0.000044337 0.000052449 -0.000031101 15 6 0.000077212 -0.000057973 -0.000016825 16 6 0.000033596 0.000013059 -0.000008345 17 6 0.000156633 -0.000098986 0.000006075 18 6 0.000131789 -0.000069529 0.000010620 19 1 -0.000008676 0.000011698 -0.000002448 20 1 0.000007744 -0.000007275 -0.000001812 21 1 0.000001445 0.000003540 -0.000000362 22 1 0.000018272 -0.000015931 0.000000344 23 1 0.000016228 -0.000009224 0.000000986 24 1 -0.000009650 -0.000006217 -0.000001946 25 1 -0.000019908 0.000011084 -0.000009864 26 6 0.000199034 -0.000050639 0.000171793 27 6 0.000060346 0.000113634 0.000153351 28 1 0.000010872 -0.000000982 0.000000600 29 1 -0.000001489 0.000006855 -0.000005006 30 1 -0.000000515 -0.000009252 0.000006144 31 1 0.000023080 0.000005892 0.000025819 32 1 0.000021351 -0.000015074 0.000014156 33 1 0.000003087 0.000020374 0.000012717 34 1 0.000007776 -0.000002908 0.000009657 35 1 0.000021027 -0.000015285 0.000004428 36 1 0.000006690 0.000006974 -0.000005999 37 1 0.000007412 -0.000008496 0.000006747 38 1 0.000006514 0.000013148 0.000015285 39 8 -0.000150291 0.000105118 -0.000053184 40 1 -0.000005891 0.000005250 0.000001582 41 8 -0.000192444 0.000151417 -0.000042964 42 1 -0.000016075 0.000011733 -0.000002999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242659 RMS 0.000070054 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 20:11:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 300 Point Number: 110 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.041452 -0.401689 -1.081466 2 6 2.048947 -0.513476 0.747967 3 6 3.195999 -0.612297 1.534518 4 6 0.804054 -0.510058 1.378913 5 6 3.099600 -0.705026 2.915977 6 6 0.705722 -0.614127 2.759513 7 6 1.854684 -0.708074 3.531535 8 8 -1.139373 -0.453882 -1.812210 9 14 -2.365373 0.587293 -1.572744 10 1 -0.225666 -0.126369 -1.783969 11 6 2.188455 -2.199812 -1.581670 12 6 3.803693 -0.038050 -1.548826 13 6 -2.706232 1.013698 0.202907 14 6 -3.629252 0.283402 0.957012 15 6 -2.029718 2.065744 0.827783 16 6 -3.871222 0.595236 2.287704 17 6 -2.267913 2.381691 2.158572 18 6 -3.192143 1.646884 2.888907 19 1 -4.171998 -0.530454 0.491039 20 1 -1.303942 2.646559 0.268118 21 1 -4.593912 0.022240 2.855102 22 1 -1.734905 3.200522 2.625149 23 1 -3.383935 1.894345 3.925597 24 1 3.770727 0.548885 -2.468448 25 1 4.297003 0.578929 -0.797965 26 6 3.440343 -2.280951 -2.458632 27 6 4.489411 -1.382645 -1.806768 28 1 1.782334 -0.780338 4.609253 29 1 4.176633 -0.617469 1.074402 30 1 -0.100288 -0.422767 0.785838 31 1 3.786154 -3.310455 -2.563485 32 1 3.216329 -1.907276 -3.461781 33 1 4.806124 -1.830960 -0.861152 34 1 2.305419 -2.810472 -0.685150 35 1 1.286470 -2.526100 -2.097761 36 1 4.000013 -0.777613 3.513099 37 1 -0.270193 -0.610176 3.228376 38 1 5.377619 -1.267548 -2.430339 39 8 -1.966163 1.948376 -2.395154 40 1 -2.542365 2.711062 -2.307902 41 8 -3.723800 -0.143438 -2.112202 42 1 -3.643417 -0.697323 -2.892460 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.24008 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. Point Number111 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 20:11:57 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.040021 -0.403727 -1.081508 2 6 0 2.048561 -0.514130 0.748026 3 6 0 3.196335 -0.611437 1.533735 4 6 0 0.804169 -0.511780 1.379911 5 6 0 3.101160 -0.704057 2.915259 6 6 0 0.707062 -0.615651 2.760636 7 6 0 1.856715 -0.708343 3.531770 8 8 0 -1.142686 -0.453132 -1.815367 9 14 0 -2.367746 0.588714 -1.574178 10 1 0 -0.228442 -0.127354 -1.785190 11 6 0 2.191372 -2.202103 -1.579821 12 6 0 3.801567 -0.036653 -1.548816 13 6 0 -2.706680 1.014135 0.202078 14 6 0 -3.630240 0.284612 0.956267 15 6 0 -2.027881 2.064445 0.827399 16 6 0 -3.870475 0.595474 2.287502 17 6 0 -2.264303 2.379388 2.158741 18 6 0 -3.189061 1.645337 2.889175 19 1 0 -4.174738 -0.527868 0.489938 20 1 0 -1.301678 2.644655 0.267654 21 1 0 -4.593598 0.023093 2.854969 22 1 0 -1.729475 3.196817 2.625696 23 1 0 -3.379448 1.892022 3.926309 24 1 0 3.767633 0.548078 -2.469812 25 1 0 4.292762 0.583336 -0.799037 26 6 0 3.444793 -2.282093 -2.454740 27 6 0 4.490919 -1.380029 -1.803351 28 1 0 1.785266 -0.780555 4.609552 29 1 0 4.176597 -0.615526 1.072854 30 1 0 -0.100723 -0.425483 0.787491 31 1 0 3.793098 -3.311018 -2.556952 32 1 0 3.221370 -1.911039 -3.458985 33 1 0 4.807763 -1.825837 -0.856609 34 1 0 2.307952 -2.811498 -0.682399 35 1 0 1.290866 -2.530711 -2.097010 36 1 0 4.002121 -0.775563 3.511687 37 1 0 -0.268470 -0.612579 3.230296 38 1 0 5.379511 -1.263928 -2.426200 39 8 0 -1.968690 1.950170 -2.396056 40 1 0 -2.544355 2.713103 -2.307411 41 8 0 -3.727119 -0.140791 -2.112941 42 1 0 -3.647831 -0.694284 -2.893585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832881 0.000000 3 C 2.867002 1.394344 0.000000 4 C 2.756372 1.395635 2.399177 0.000000 5 C 4.146126 2.416803 1.387892 2.769555 0.000000 6 C 4.072316 2.420853 2.775209 1.388028 2.400714 7 C 4.626956 2.797098 2.407512 2.403536 1.388793 8 O 3.266590 4.093747 5.483489 3.742123 6.360190 9 Si 4.544895 5.110055 6.485252 4.471999 7.192721 10 H 2.391124 3.428049 4.793611 3.351407 5.789047 11 C 1.872266 2.878979 3.637913 3.679883 4.824687 12 C 1.859077 2.928565 3.193556 4.217532 4.567709 13 C 5.117528 5.024537 6.265890 4.005218 6.636606 14 C 6.064503 5.738479 6.909306 4.525229 7.080033 15 C 5.126756 4.824182 5.911996 3.868167 6.191190 16 C 6.876233 6.215802 7.208648 4.888970 7.119449 17 C 6.064004 5.381762 6.257334 4.287301 6.234432 18 C 6.878102 6.056443 6.906775 4.782983 6.714702 19 H 6.411558 6.228664 7.445081 5.057848 7.671501 20 H 4.720150 4.629555 5.695368 3.954085 6.132591 21 H 7.725472 6.988999 7.926623 5.621190 7.729275 22 H 6.396591 5.618748 6.321296 4.661012 6.215762 23 H 7.727829 6.734563 7.431867 5.455737 7.054086 24 H 2.412046 3.799733 4.207048 4.972503 5.568754 25 H 2.475667 2.938413 2.841032 4.256450 4.107711 26 C 2.717979 3.915720 4.331369 4.981109 5.607599 27 C 2.735165 3.636539 3.660987 4.947640 4.965245 28 H 5.709208 3.879651 3.388269 3.386055 2.146639 29 H 3.041560 2.155070 1.083209 3.387966 2.135149 30 H 2.841903 2.151474 3.385565 1.085006 3.854485 31 H 3.701697 4.667855 4.937367 5.680521 6.100830 32 H 3.052863 4.585387 5.159152 5.587101 6.488624 33 H 3.119836 3.450888 3.128133 4.770486 4.289275 34 H 2.455287 2.718695 3.246652 3.435577 4.244247 35 H 2.473164 3.568604 4.527333 4.049930 5.633532 36 H 5.008546 3.394491 2.142083 3.852395 1.082853 37 H 4.895345 3.397057 3.857875 2.141178 3.385561 38 H 3.701396 4.661880 4.568707 5.998829 5.833997 39 O 4.831007 5.665362 6.977290 5.292247 7.807585 40 H 5.677496 6.391056 7.665669 5.933702 8.415765 41 O 5.864545 6.456237 7.839258 5.733255 8.498556 42 H 5.976596 6.763332 8.151726 6.173846 8.904586 6 7 8 9 10 6 C 0.000000 7 C 1.387422 0.000000 8 O 4.938399 6.136238 0.000000 9 Si 5.449363 6.752713 1.626157 0.000000 10 H 4.666705 5.740687 0.971022 2.265811 0.000000 11 C 4.853821 5.335886 3.772310 5.345489 3.194098 12 C 5.336907 5.481420 4.968918 6.200980 4.037955 13 C 4.566843 5.905790 2.944323 1.857672 3.375484 14 C 4.783139 6.142137 3.796597 2.844208 4.388340 15 C 4.289550 5.485624 3.755793 2.839166 3.855851 16 C 4.758626 6.004069 5.037255 4.143768 5.511234 17 C 4.261637 5.329360 5.007467 4.141485 5.097359 18 C 4.506481 5.604694 5.542918 4.659671 5.810110 19 H 5.384771 6.757495 3.809640 2.961849 4.572731 20 H 4.569419 5.645573 3.736380 2.959010 3.612483 21 H 5.339840 6.526837 5.826459 4.989157 6.372463 22 H 4.526570 5.378848 5.778364 4.984831 5.723559 23 H 4.934246 5.859605 6.593155 5.742604 6.828465 24 H 6.170814 6.422553 5.053905 6.200540 4.110175 25 H 5.192888 5.134067 5.625948 6.705463 4.681759 26 C 6.121466 6.390381 4.979845 6.542364 4.310900 27 C 5.977611 5.987797 5.709360 7.139311 4.882817 28 H 2.146673 1.082559 7.068217 7.573699 6.736053 29 H 3.858274 3.381824 6.054995 7.161382 5.273622 30 H 2.140557 3.382697 2.803805 3.427166 2.593044 31 H 6.713074 6.898988 5.751472 7.357293 5.186919 32 H 6.832530 7.223532 4.885894 6.406207 4.228987 33 H 5.600425 5.405123 6.181536 7.604794 5.395412 34 H 4.386239 4.731395 4.330405 5.849689 3.854098 35 H 5.254047 5.943431 3.212138 4.836280 2.860359 36 H 3.383351 2.146553 7.412861 8.264531 6.809900 37 H 1.082707 2.148597 5.123319 5.378943 5.039062 38 H 7.011084 6.943786 6.600724 8.011130 5.757763 39 O 6.350950 7.539266 2.606788 1.639602 2.778079 40 H 6.880219 8.072901 3.497403 2.254296 3.701940 41 O 6.605998 7.960155 2.620191 1.634117 3.514020 42 H 7.137331 8.460816 2.737966 2.241771 3.638979 11 12 13 14 15 11 C 0.000000 12 C 2.698678 0.000000 13 C 6.124563 6.821075 0.000000 14 C 6.819579 7.849230 1.397844 0.000000 15 C 6.465311 6.636527 1.398194 2.398326 0.000000 16 C 7.715479 8.600997 2.424601 1.387997 2.772170 17 C 7.404049 7.508529 2.426549 2.774854 1.388364 18 C 7.982718 8.449482 2.802070 2.404651 2.403104 19 H 6.900313 8.247379 2.148449 1.083543 3.382745 20 H 6.253449 6.044178 2.153352 3.386176 1.085048 21 H 8.405634 9.480279 3.403007 2.145116 3.855004 22 H 7.887190 7.646850 3.404843 3.857569 2.145969 23 H 8.838177 9.233838 3.884996 3.386416 3.385218 24 H 3.292443 1.091466 7.019469 8.156958 6.838053 25 H 3.575491 1.089875 7.083784 8.120609 6.692497 26 C 1.530668 2.447445 7.467558 8.263113 7.721075 27 C 2.452283 1.531226 7.845967 8.737262 7.828155 28 H 6.363494 6.522603 6.544029 6.618820 6.077729 29 H 3.673558 2.710884 7.126959 7.859424 6.762991 30 H 3.743561 4.564798 3.034175 3.604194 3.148853 31 H 2.179450 3.426059 8.280478 8.965334 8.615872 32 H 2.162608 2.738375 7.556574 8.441558 7.856985 33 H 2.740459 2.166277 8.102661 8.884842 8.043396 34 H 1.091018 3.268230 6.369011 6.894436 6.697296 35 H 1.089210 3.581126 5.816538 6.439397 6.378222 36 H 5.589033 5.118095 7.691849 8.118318 7.185540 37 H 5.631576 6.303714 4.214400 4.156640 4.004485 38 H 3.429396 2.183097 8.802494 9.747547 8.748339 39 O 5.934116 6.161262 2.858512 4.095473 3.226024 40 H 6.864091 6.957539 3.034860 4.210499 3.242612 41 O 6.289814 7.550510 2.781090 3.100063 4.049207 42 H 6.172178 7.598316 3.658906 3.972393 4.907194 16 17 18 19 20 16 C 0.000000 17 C 2.403897 0.000000 18 C 1.388721 1.388360 0.000000 19 H 2.141427 3.858342 3.383891 0.000000 20 H 3.857155 2.138509 3.381305 4.285882 0.000000 21 H 1.082841 3.385628 2.146058 2.464219 4.939992 22 H 3.386037 1.082718 2.146370 4.941058 2.459320 23 H 2.146586 2.146013 1.082934 4.277499 4.274265 24 H 8.998610 7.820579 8.849764 8.543948 6.130846 25 H 8.727273 7.414131 8.408830 8.636827 6.056783 26 C 9.180544 8.695250 9.380307 8.354980 7.362965 27 C 9.515808 8.687026 9.494985 9.004386 7.351281 28 H 6.266799 5.691284 5.795565 7.249601 6.333511 29 H 8.227834 7.185669 7.916024 8.372113 6.425622 30 H 4.183708 3.798514 4.271207 4.086150 3.337405 31 H 9.872171 9.555657 10.147724 8.973064 8.330977 32 H 9.465674 8.947582 9.697452 8.497622 7.422947 33 H 9.542536 8.763012 9.488369 9.175143 7.653400 34 H 7.655111 7.478161 7.926959 6.972418 6.610721 35 H 7.458982 7.406735 7.897542 6.369969 6.252786 36 H 8.084314 7.145085 7.613237 8.720857 7.095909 37 H 3.914420 3.752791 3.707344 4.772386 4.522647 38 H 10.546970 9.629294 10.494639 10.016452 8.195862 39 O 5.233327 4.584517 5.432854 4.397304 2.832414 40 H 5.230313 4.487349 5.344181 4.581179 2.860050 41 O 4.463915 5.170918 5.338625 2.669301 4.394167 42 H 5.343848 6.073517 6.254967 3.428346 5.162013 21 22 23 24 25 21 H 0.000000 22 H 4.281155 0.000000 23 H 2.472817 2.473155 0.000000 24 H 9.926686 7.949731 9.684902 0.000000 25 H 9.624605 7.404486 9.105183 1.751712 0.000000 26 C 9.905686 9.088583 10.232853 2.848564 3.416297 27 C 10.305200 8.902656 10.270249 2.164465 2.214208 28 H 6.664406 5.666443 5.855233 7.470773 6.115600 29 H 8.972184 7.199095 8.457176 3.751227 2.225924 30 H 4.966046 4.376402 5.096376 5.149954 4.778859 31 H 10.523396 9.985519 10.979514 3.860164 4.301852 32 H 10.231355 9.360791 10.610214 2.706311 3.800672 33 H 10.275211 8.949245 10.184754 3.052829 2.464276 34 H 8.257075 7.958905 8.701139 4.075815 3.934206 35 H 8.103761 8.014424 8.812081 3.968917 4.515906 36 H 8.657686 7.029650 7.859738 6.130688 4.529174 37 H 4.387674 4.124509 4.054089 7.080148 6.202465 38 H 11.358260 9.795794 11.270925 2.425575 2.690923 39 O 6.178757 5.179706 6.478111 5.905650 6.604883 40 H 6.171362 5.023301 6.342776 6.674946 7.318282 41 O 5.045570 6.130652 6.381672 7.534800 8.158994 42 H 5.869837 7.020201 7.298764 7.530747 8.310984 26 27 28 29 30 26 C 0.000000 27 C 1.527222 0.000000 28 H 7.410321 6.986076 0.000000 29 H 3.969495 2.992627 4.272462 0.000000 30 H 5.150703 5.357873 4.276819 4.291038 0.000000 31 H 1.091078 2.187141 7.860879 4.537426 5.888417 32 H 1.093667 2.152870 8.272949 4.809197 5.592472 33 H 2.149390 1.093368 6.333011 2.363483 5.362583 34 H 2.171144 2.840948 5.692335 3.375654 3.695316 35 H 2.197540 3.413304 6.948773 4.695041 3.832604 36 H 6.178875 5.371586 2.473819 2.450298 4.937320 37 H 6.992513 6.969819 2.479595 4.940970 2.455696 38 H 2.186460 1.091336 7.915431 3.756434 6.408101 39 O 6.871775 7.291644 8.404022 7.508707 4.389533 40 H 7.800229 8.154930 8.876690 8.226612 5.039888 41 O 7.492551 8.316713 8.717086 8.534833 4.652344 42 H 7.281417 8.240031 9.264073 8.772713 5.119038 31 32 33 34 35 31 H 0.000000 32 H 1.760818 0.000000 33 H 2.475172 3.048977 0.000000 34 H 2.443180 3.058527 2.692756 0.000000 35 H 2.661126 2.442502 3.795262 1.764775 0.000000 36 H 6.580319 7.105571 4.564444 4.960403 6.472166 37 H 7.567705 7.655813 6.628947 5.175170 5.872900 38 H 2.593141 2.478501 1.762456 3.856201 4.293032 39 O 7.804114 6.555568 7.908757 6.625690 5.549093 40 H 8.747320 7.480133 8.761303 7.530389 6.500059 41 O 8.173197 7.295692 8.789878 6.752867 5.558070 42 H 7.894811 6.999007 8.770790 6.696513 5.328951 36 37 38 39 40 36 H 0.000000 37 H 4.282954 0.000000 38 H 6.115079 8.019968 0.000000 39 O 8.830721 6.412041 8.020436 0.000000 40 H 9.428098 6.848796 8.866709 0.959851 0.000000 41 O 9.580215 6.382399 9.180973 2.746697 3.095393 42 H 9.977769 6.994903 9.057364 3.171780 3.629262 41 42 41 O 0.000000 42 H 0.960233 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3421146 0.1723607 0.1275709 Leave Link 202 at Thu Mar 1 20:12:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1931.5415810664 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028887760 Hartrees. Nuclear repulsion after empirical dispersion term = 1931.5386922904 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3718 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.29% GePol: Cavity surface area = 418.925 Ang**2 GePol: Cavity volume = 522.810 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158376426 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1931.5228546478 Hartrees. Leave Link 301 at Thu Mar 1 20:12:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43118 LenP2D= 92425. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.49D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 20:12:03 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 20:12:04 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000128 0.000015 0.000097 Rot= 1.000000 -0.000006 0.000003 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46505539564 Leave Link 401 at Thu Mar 1 20:12:13 2018, MaxMem= 3087007744 cpu: 96.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 7.46D-15 for 2761 1834. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 9.76D-14 for 2876 936. E= -1479.02843604638 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02843604638 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.60D-06 MaxDP=2.59D-04 OVMax= 7.81D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.60D-06 CP: 1.00D+00 E= -1479.02846011536 Delta-E= -0.000024068975 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02846011536 IErMin= 2 ErrMin= 3.99D-05 ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 1.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=6.15D-05 DE=-2.41D-05 OVMax= 2.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.11D+00 E= -1479.02846128659 Delta-E= -0.000001171234 Rises=F Damp=F DIIS: error= 9.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02846128659 IErMin= 3 ErrMin= 9.27D-06 ErrMax= 9.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-08 BMatP= 4.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-01 0.321D+00 0.724D+00 Coeff: -0.450D-01 0.321D+00 0.724D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=4.33D-05 DE=-1.17D-06 OVMax= 8.67D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.79D-07 CP: 1.00D+00 1.14D+00 9.08D-01 E= -1479.02846136688 Delta-E= -0.000000080291 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02846136688 IErMin= 4 ErrMin= 4.62D-06 ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 9.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-02-0.990D-01 0.361D+00 0.735D+00 Coeff: 0.338D-02-0.990D-01 0.361D+00 0.735D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=1.71D-05 DE=-8.03D-08 OVMax= 2.63D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.15D+00 1.07D+00 8.71D-01 E= -1479.02846139788 Delta-E= -0.000000030996 Rises=F Damp=F DIIS: error= 9.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02846139788 IErMin= 5 ErrMin= 9.13D-07 ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-10 BMatP= 3.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.447D-01 0.844D-01 0.223D+00 0.734D+00 Coeff: 0.285D-02-0.447D-01 0.844D-01 0.223D+00 0.734D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=3.39D-06 DE=-3.10D-08 OVMax= 6.94D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.15D+00 1.09D+00 9.07D-01 9.95D-01 E= -1479.02846139863 Delta-E= -0.000000000756 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02846139863 IErMin= 6 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 7.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-03-0.522D-02-0.122D-01-0.684D-02 0.301D+00 0.722D+00 Coeff: 0.723D-03-0.522D-02-0.122D-01-0.684D-02 0.301D+00 0.722D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.81D-06 DE=-7.56D-10 OVMax= 5.14D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.15D+00 1.09D+00 9.19D-01 1.08D+00 CP: 9.34D-01 E= -1479.02846139894 Delta-E= -0.000000000308 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02846139894 IErMin= 7 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-04 0.381D-02-0.151D-01-0.311D-01 0.178D-01 0.267D+00 Coeff-Com: 0.757D+00 Coeff: -0.901D-04 0.381D-02-0.151D-01-0.311D-01 0.178D-01 0.267D+00 Coeff: 0.757D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=5.53D-07 DE=-3.08D-10 OVMax= 1.28D-06 Error on total polarization charges = 0.00900 SCF Done: E(RM062X) = -1479.02846140 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0035 KE= 1.473799171063D+03 PE=-7.342755414372D+03 EE= 2.458404927262D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.94 (included in total energy above) Leave Link 502 at Thu Mar 1 20:24:44 2018, MaxMem= 3087007744 cpu: 8953.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 20:24:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55478677D+02 Leave Link 801 at Thu Mar 1 20:24:45 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 20:24:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 20:24:46 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 20:24:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 20:24:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43118 LenP2D= 92425. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Thu Mar 1 20:25:09 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 20:25:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 20:29:13 2018, MaxMem= 3087007744 cpu: 2930.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.48338247D-01-4.57235075D-02 3.30979251D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000153103 -0.000231833 -0.000002765 2 6 -0.000016775 -0.000028324 0.000004270 3 6 0.000012348 0.000039112 -0.000032067 4 6 0.000004312 -0.000075256 0.000042200 5 6 0.000063197 0.000045108 -0.000028203 6 6 0.000055860 -0.000065562 0.000048269 7 6 0.000083269 -0.000009170 0.000009551 8 8 -0.000179923 0.000045115 -0.000176728 9 14 -0.000230374 0.000139184 -0.000140905 10 1 -0.000016877 -0.000006193 -0.000004150 11 6 0.000122241 -0.000097281 0.000079401 12 6 -0.000087586 0.000056560 0.000001188 13 6 -0.000015981 0.000021135 -0.000033605 14 6 -0.000041378 0.000051024 -0.000030414 15 6 0.000076918 -0.000056792 -0.000015898 16 6 0.000033684 0.000012757 -0.000008567 17 6 0.000153374 -0.000096618 0.000006050 18 6 0.000128731 -0.000067969 0.000010020 19 1 -0.000008199 0.000011436 -0.000002349 20 1 0.000007694 -0.000007116 -0.000001697 21 1 0.000001466 0.000003461 -0.000000421 22 1 0.000017794 -0.000015616 0.000000311 23 1 0.000015775 -0.000009014 0.000000871 24 1 -0.000009846 -0.000005736 -0.000002051 25 1 -0.000019327 0.000010378 -0.000009460 26 6 0.000190592 -0.000047549 0.000161618 27 6 0.000056632 0.000111977 0.000138937 28 1 0.000010064 -0.000000442 0.000000742 29 1 -0.000001543 0.000007331 -0.000004580 30 1 -0.000000441 -0.000009813 0.000005919 31 1 0.000022398 0.000006085 0.000024154 32 1 0.000019802 -0.000014170 0.000013099 33 1 0.000003201 0.000020078 0.000011854 34 1 0.000008537 -0.000003030 0.000009881 35 1 0.000020361 -0.000015318 0.000005000 36 1 0.000005913 0.000007929 -0.000005544 37 1 0.000006971 -0.000008759 0.000006425 38 1 0.000005838 0.000013103 0.000013410 39 8 -0.000140675 0.000103113 -0.000049832 40 1 -0.000005188 0.000005047 0.000001697 41 8 -0.000184343 0.000150113 -0.000042688 42 1 -0.000015411 0.000011511 -0.000002938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231833 RMS 0.000067945 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 20:29:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 300 Point Number: 111 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.040021 -0.403727 -1.081508 2 6 2.048561 -0.514130 0.748026 3 6 3.196335 -0.611437 1.533735 4 6 0.804169 -0.511780 1.379911 5 6 3.101160 -0.704057 2.915259 6 6 0.707062 -0.615651 2.760636 7 6 1.856715 -0.708343 3.531770 8 8 -1.142686 -0.453132 -1.815367 9 14 -2.367746 0.588714 -1.574178 10 1 -0.228442 -0.127354 -1.785190 11 6 2.191372 -2.202103 -1.579821 12 6 3.801567 -0.036653 -1.548816 13 6 -2.706680 1.014135 0.202078 14 6 -3.630240 0.284612 0.956267 15 6 -2.027881 2.064445 0.827399 16 6 -3.870475 0.595474 2.287502 17 6 -2.264303 2.379388 2.158741 18 6 -3.189061 1.645337 2.889175 19 1 -4.174738 -0.527868 0.489938 20 1 -1.301678 2.644655 0.267654 21 1 -4.593598 0.023093 2.854969 22 1 -1.729475 3.196817 2.625696 23 1 -3.379448 1.892022 3.926309 24 1 3.767633 0.548078 -2.469812 25 1 4.292762 0.583336 -0.799037 26 6 3.444793 -2.282093 -2.454740 27 6 4.490919 -1.380029 -1.803351 28 1 1.785266 -0.780555 4.609552 29 1 4.176597 -0.615526 1.072854 30 1 -0.100723 -0.425483 0.787491 31 1 3.793098 -3.311018 -2.556952 32 1 3.221370 -1.911039 -3.458985 33 1 4.807763 -1.825837 -0.856609 34 1 2.307952 -2.811498 -0.682399 35 1 1.290866 -2.530711 -2.097010 36 1 4.002121 -0.775563 3.511687 37 1 -0.268470 -0.612579 3.230296 38 1 5.379511 -1.263928 -2.426200 39 8 -1.968690 1.950170 -2.396056 40 1 -2.544355 2.713103 -2.307411 41 8 -3.727119 -0.140791 -2.112941 42 1 -3.647831 -0.694284 -2.893585 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.35159 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. Point Number112 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 20:29:14 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.038572 -0.405878 -1.081514 2 6 0 2.048144 -0.514815 0.748120 3 6 0 3.196626 -0.610445 1.533026 4 6 0 0.804235 -0.513628 1.380907 5 6 0 3.102640 -0.702889 2.914617 6 6 0 0.708321 -0.617243 2.761759 7 6 0 1.858650 -0.708514 3.532043 8 8 0 -1.145988 -0.452404 -1.818525 9 14 0 -2.370070 0.590150 -1.575609 10 1 0 -0.231196 -0.128414 -1.786375 11 6 0 2.194365 -2.204495 -1.577890 12 6 0 3.799377 -0.035266 -1.548849 13 6 0 -2.707079 1.014573 0.201252 14 6 0 -3.631190 0.285829 0.955514 15 6 0 -2.025994 2.063134 0.827025 16 6 0 -3.869701 0.595712 2.287289 17 6 0 -2.260652 2.377067 2.158915 18 6 0 -3.185951 1.643777 2.889438 19 1 0 -4.177442 -0.525266 0.488824 20 1 0 -1.299355 2.642733 0.267207 21 1 0 -4.593268 0.023953 2.854818 22 1 0 -1.724002 3.193082 2.626254 23 1 0 -3.374942 1.889681 3.927012 24 1 0 3.764397 0.547344 -2.471157 25 1 0 4.288486 0.587670 -0.800139 26 6 0 3.449182 -2.283199 -2.450961 27 6 0 4.492391 -1.377357 -1.800151 28 1 0 1.788076 -0.780622 4.609890 29 1 0 4.176527 -0.613381 1.071408 30 1 0 -0.101195 -0.428442 0.789109 31 1 0 3.800031 -3.311505 -2.550643 32 1 0 3.226184 -1.914718 -3.456240 33 1 0 4.809505 -1.820688 -0.852351 34 1 0 2.310774 -2.812594 -0.679575 35 1 0 1.295300 -2.535531 -2.096028 36 1 0 4.004136 -0.773182 3.510382 37 1 0 -0.266843 -0.615128 3.232186 38 1 0 5.381275 -1.260167 -2.422387 39 8 0 -1.971123 1.951983 -2.396929 40 1 0 -2.546225 2.715177 -2.306872 41 8 0 -3.730403 -0.138080 -2.113701 42 1 0 -3.652206 -0.691197 -2.894719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832900 0.000000 3 C 2.866838 1.394358 0.000000 4 C 2.756577 1.395612 2.399177 0.000000 5 C 4.146025 2.416825 1.387866 2.769612 0.000000 6 C 4.072468 2.420818 2.775157 1.388052 2.400722 7 C 4.626972 2.797079 2.407460 2.403571 1.388797 8 O 3.269062 4.098053 5.487820 3.747463 6.365235 9 Si 4.546683 5.112855 6.487924 4.476106 7.196155 10 H 2.392836 3.430505 4.795909 3.354427 5.791702 11 C 1.872346 2.878667 3.636388 3.680485 4.823111 12 C 1.859083 2.927943 3.192507 4.217011 4.566585 13 C 5.117067 5.024962 6.266422 4.007032 6.638137 14 C 6.064169 5.739241 6.910565 4.526929 7.082381 15 C 5.124377 4.821893 5.909503 3.867387 6.189654 16 C 6.874569 6.214757 7.208100 4.888541 7.119933 17 C 6.060404 5.377643 6.252907 4.284267 6.230740 18 C 6.874968 6.053141 6.903525 4.780339 6.712217 19 H 6.412414 6.230993 7.448121 5.060934 7.675651 20 H 4.717503 4.626785 5.692040 3.953231 6.130215 21 H 7.724038 6.988333 7.926666 5.620893 7.730386 22 H 6.391950 5.612929 6.314630 4.656455 6.209527 23 H 7.724057 6.730291 7.427469 5.451978 7.050208 24 H 2.412097 3.799665 4.206700 4.972587 5.568444 25 H 2.475565 2.937976 2.841003 4.255563 4.107455 26 C 2.718370 3.914615 4.328284 4.980998 5.604186 27 C 2.735222 3.634832 3.657490 4.946479 4.961386 28 H 5.709226 3.879633 3.388224 3.386083 2.146641 29 H 3.041214 2.155051 1.083193 3.387934 2.135103 30 H 2.842243 2.151465 3.385581 1.085027 3.854564 31 H 3.701857 4.666093 4.933171 5.679788 6.095925 32 H 3.053906 4.585210 5.157013 5.588102 6.486263 33 H 3.119659 3.448467 3.123474 4.768442 4.284030 34 H 2.455184 2.717918 3.244965 3.435185 4.242184 35 H 2.473279 3.569208 4.526702 4.051952 5.633083 36 H 5.008379 3.394517 2.142076 3.852453 1.082853 37 H 4.895583 3.397030 3.857821 2.141201 3.385553 38 H 3.701542 4.660196 4.565099 5.997638 5.829781 39 O 4.833992 5.668416 6.979701 5.296593 7.810502 40 H 5.680040 6.393282 7.667133 5.937211 8.417648 41 O 5.866703 6.459378 7.842544 5.737270 8.502557 42 H 5.979471 6.767229 8.155854 6.178380 8.909347 6 7 8 9 10 6 C 0.000000 7 C 1.387416 0.000000 8 O 4.944151 6.141824 0.000000 9 Si 5.454086 6.756975 1.626132 0.000000 10 H 4.669815 5.743652 0.971003 2.266172 0.000000 11 C 4.853890 5.334986 3.779641 5.352020 3.199520 12 C 5.336166 5.480433 4.970247 6.201124 4.038640 13 C 4.569899 5.908390 2.944236 1.857672 3.374473 14 C 4.786378 6.145369 3.796908 2.844226 4.387426 15 C 4.290000 5.485400 3.755167 2.839141 3.854094 16 C 4.759691 6.005366 5.037347 4.143779 5.509792 17 C 4.259591 5.326813 5.006836 4.141463 5.095236 18 C 4.504871 5.603054 5.542593 4.659661 5.808138 19 H 5.389376 6.762335 3.810365 2.961863 4.572404 20 H 4.569573 5.644733 3.735462 2.958970 3.610737 21 H 5.341033 6.528582 5.826730 4.989175 6.371150 22 H 4.522514 5.373854 5.777519 4.984809 5.721197 23 H 4.931076 5.856372 6.592783 5.742594 6.826319 24 H 6.170841 6.422418 5.053445 6.199640 4.109786 25 H 5.191966 5.133419 5.626043 6.703561 4.681128 26 C 6.120472 6.387938 4.986720 6.548746 4.316244 27 C 5.975616 5.984666 5.713772 7.142470 4.885932 28 H 2.146660 1.082559 7.073964 7.578232 6.739068 29 H 3.858207 3.381764 6.058613 7.163318 5.275428 30 H 2.140633 3.382767 2.809256 3.431795 2.596158 31 H 6.711135 6.895185 5.759649 7.365036 5.192973 32 H 6.832759 7.222269 4.892480 6.413205 4.234715 33 H 5.597302 5.400684 6.186565 7.607992 5.398599 34 H 4.385225 4.729618 4.337846 5.855924 3.858944 35 H 5.255708 5.943949 3.221229 4.845169 2.867105 36 H 3.383364 2.146570 7.417811 8.267798 6.812444 37 H 1.082705 2.148570 5.129235 5.384343 5.042233 38 H 7.008939 6.940349 6.604718 8.013992 5.760661 39 O 6.355502 7.543083 2.607005 1.639608 2.779959 40 H 6.883903 8.075736 3.497530 2.254222 3.703550 41 O 6.610748 7.964756 2.620140 1.634126 3.514496 42 H 7.142507 8.465996 2.737946 2.241823 3.639843 11 12 13 14 15 11 C 0.000000 12 C 2.698603 0.000000 13 C 6.127960 6.819016 0.000000 14 C 6.823265 7.847819 1.397842 0.000000 15 C 6.465888 6.631969 1.398195 2.398329 0.000000 16 C 7.717102 8.598188 2.424600 1.387998 2.772175 17 C 7.402810 7.502721 2.426547 2.774856 1.388362 18 C 7.982106 8.444666 2.802064 2.404646 2.403104 19 H 6.905870 8.247536 2.148435 1.083543 3.382740 20 H 6.253486 6.038775 2.153356 3.386181 1.085051 21 H 8.407546 9.477989 3.403006 2.145117 3.855010 22 H 7.884305 7.639466 3.404846 3.857572 2.145975 23 H 8.836481 9.228289 3.884990 3.386415 3.385213 24 H 3.291739 1.091471 7.017127 8.155071 6.834051 25 H 3.575810 1.089882 7.079756 8.117555 6.685605 26 C 1.530690 2.447375 7.470548 8.266538 7.720969 27 C 2.452443 1.531219 7.845974 8.737989 7.824857 28 H 6.362476 6.521576 6.547155 6.622706 6.078170 29 H 3.671429 2.709651 7.126811 7.860182 6.759788 30 H 3.745216 4.564548 3.036198 3.605377 3.148689 31 H 2.179422 3.425979 8.284344 8.969782 8.616145 32 H 2.162596 2.738435 7.560529 8.445683 7.858438 33 H 2.740925 2.166380 8.102334 8.885445 8.039181 34 H 1.091012 3.268811 6.371963 6.897875 6.697024 35 H 1.089206 3.580660 5.822351 6.445331 6.381454 36 H 5.586988 5.116861 7.693297 8.120779 7.183840 37 H 5.632092 6.303069 4.218677 4.160984 4.006557 38 H 3.429479 2.183083 8.802238 9.748069 8.744750 39 O 5.941248 6.161742 2.858480 4.095213 3.226336 40 H 6.870792 6.957456 3.034570 4.209756 3.243010 41 O 6.297622 7.551637 2.781153 3.099940 4.049473 42 H 6.181141 7.600506 3.658955 3.972319 4.907371 16 17 18 19 20 16 C 0.000000 17 C 2.403902 0.000000 18 C 1.388718 1.388364 0.000000 19 H 2.141442 3.858345 3.383896 0.000000 20 H 3.857163 2.138511 3.381310 4.285875 0.000000 21 H 1.082841 3.385634 2.146059 2.464240 4.940000 22 H 3.386038 1.082719 2.146371 4.941062 2.459331 23 H 2.146587 2.146009 1.082934 4.277513 4.274263 24 H 8.995810 7.815796 8.845648 8.543114 6.126245 25 H 8.722860 7.406021 8.402116 8.635507 6.048676 26 C 9.181786 8.693172 9.379019 8.360506 7.362191 27 C 9.514449 8.681791 9.490861 9.007301 7.347069 28 H 6.268908 5.689506 5.794706 7.255054 6.333284 29 H 8.226911 7.180719 7.912401 8.374723 6.421394 30 H 4.182711 3.796117 4.268629 4.088440 3.337677 31 H 9.874042 9.553620 10.146588 8.980065 8.330485 32 H 9.467944 8.947332 9.697731 8.503399 7.423943 33 H 9.540699 8.756483 9.483187 9.178349 7.648118 34 H 7.656181 7.475797 7.925345 6.978107 6.609843 35 H 7.462934 7.408303 7.899563 6.377581 6.255521 36 H 8.084994 7.141295 7.610822 8.725222 7.093213 37 H 3.916574 3.752388 3.706929 4.777750 4.524471 38 H 10.545420 9.623765 10.490269 10.019197 8.191298 39 O 5.233160 4.584783 5.432906 4.396837 2.833025 40 H 5.229726 4.487664 5.344043 4.580094 2.861087 41 O 4.463919 5.171207 5.338806 2.668875 4.394502 42 H 5.343842 6.073704 6.255076 3.428086 5.162245 21 22 23 24 25 21 H 0.000000 22 H 4.281157 0.000000 23 H 2.472824 2.473141 0.000000 24 H 9.924238 7.943932 9.680320 0.000000 25 H 9.620916 7.394481 9.097764 1.751741 0.000000 26 C 9.907332 9.084580 10.230353 2.848112 3.416362 27 C 10.304445 8.895253 10.264933 2.164417 2.214256 28 H 6.667021 5.662140 5.852657 7.470647 6.114955 29 H 8.971959 7.191867 8.452484 3.750586 2.226599 30 H 4.964930 4.373104 5.092892 5.150175 4.777812 31 H 10.525766 9.981225 10.976911 3.859832 4.301909 32 H 10.233852 9.358990 10.609464 2.705884 3.800697 33 H 10.274139 8.940095 10.178129 3.052926 2.464625 34 H 8.258555 7.954626 8.698241 4.075779 3.935438 35 H 8.107840 8.014558 8.813097 3.967528 4.515846 36 H 8.659130 7.023140 7.855902 6.130259 4.529168 37 H 4.389622 4.122248 4.051806 7.080279 6.201401 38 H 11.357348 9.788012 11.265334 2.425648 2.690795 39 O 6.178493 5.180131 6.478180 5.905482 6.602559 40 H 6.170584 5.023961 6.342675 6.674612 7.315040 41 O 5.045490 6.131025 6.381880 7.534562 8.158109 42 H 5.869771 7.020452 7.298892 7.531228 8.311278 26 27 28 29 30 26 C 0.000000 27 C 1.527215 0.000000 28 H 7.407605 6.982695 0.000000 29 H 3.965401 2.988190 4.272414 0.000000 30 H 5.152024 5.357774 4.276884 4.291014 0.000000 31 H 1.091075 2.187128 7.856625 4.532204 5.889445 32 H 1.093661 2.152828 8.271443 4.805853 5.594949 33 H 2.149406 1.093356 6.328257 2.357774 5.361690 34 H 2.171184 2.841663 5.690392 3.373946 3.695783 35 H 2.197466 3.413253 6.949235 4.693483 3.835889 36 H 6.174603 5.367046 2.473842 2.450276 4.937399 37 H 6.992099 6.968193 2.479546 4.940901 2.455792 38 H 2.186412 1.091342 7.911634 3.751846 6.408038 39 O 6.878910 7.295044 8.407985 7.510263 4.394757 40 H 7.807012 8.157678 8.879661 8.227240 5.044365 41 O 7.500782 8.321566 8.721992 8.537587 4.656369 42 H 7.291166 8.246414 9.269510 8.776405 5.123408 31 32 33 34 35 31 H 0.000000 32 H 1.760802 0.000000 33 H 2.475029 3.048932 0.000000 34 H 2.442886 3.058435 2.693954 0.000000 35 H 2.661294 2.442109 3.795704 1.764735 0.000000 36 H 6.574250 7.102263 4.558435 4.958065 6.471128 37 H 7.566440 7.656710 6.626170 5.174441 5.875211 38 H 2.593217 2.478247 1.762418 3.856864 4.292814 39 O 7.812436 6.563956 7.911744 6.632130 5.558583 40 H 8.755300 7.488503 8.763360 7.536232 6.509355 41 O 8.183458 7.304311 8.795011 6.760589 5.568283 42 H 7.906974 7.008891 8.777675 6.705544 5.340158 36 37 38 39 40 36 H 0.000000 37 H 4.282947 0.000000 38 H 6.109944 8.018198 0.000000 39 O 8.833265 6.417286 8.023486 0.000000 40 H 9.429545 6.853297 8.869158 0.959853 0.000000 41 O 9.584193 6.387670 9.185698 2.746570 3.095266 42 H 9.982565 7.000388 9.063697 3.171787 3.629344 41 42 41 O 0.000000 42 H 0.960230 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3420401 0.1723123 0.1275329 Leave Link 202 at Thu Mar 1 20:29:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1931.3777464552 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028884721 Hartrees. Nuclear repulsion after empirical dispersion term = 1931.3748579831 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3711 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.65D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.12% GePol: Cavity surface area = 418.978 Ang**2 GePol: Cavity volume = 522.891 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158407305 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1931.3590172526 Hartrees. Leave Link 301 at Thu Mar 1 20:29:16 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43119 LenP2D= 92416. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.50D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 20:29:19 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 20:29:20 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000128 0.000017 0.000095 Rot= 1.000000 -0.000005 0.000003 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46510376121 Leave Link 401 at Thu Mar 1 20:29:28 2018, MaxMem= 3087007744 cpu: 96.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 2011. Iteration 1 A*A^-1 deviation from orthogonality is 5.72D-15 for 1793 169. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 7.39D-14 for 2711 933. E= -1479.02845845438 DIIS: error= 1.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02845845438 IErMin= 1 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.62D-06 MaxDP=2.55D-04 OVMax= 7.97D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.62D-06 CP: 1.00D+00 E= -1479.02848282864 Delta-E= -0.000024374259 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02848282864 IErMin= 2 ErrMin= 4.00D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-07 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=6.31D-05 DE=-2.44D-05 OVMax= 2.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.12D+00 E= -1479.02848402471 Delta-E= -0.000001196071 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02848402471 IErMin= 3 ErrMin= 9.30D-06 ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 4.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.322D+00 0.723D+00 Coeff: -0.452D-01 0.322D+00 0.723D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.42D-07 MaxDP=4.36D-05 DE=-1.20D-06 OVMax= 8.98D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.86D-07 CP: 1.00D+00 1.14D+00 9.08D-01 E= -1479.02848410801 Delta-E= -0.000000083303 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02848410801 IErMin= 4 ErrMin= 4.67D-06 ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-02-0.100D+00 0.359D+00 0.737D+00 Coeff: 0.343D-02-0.100D+00 0.359D+00 0.737D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=1.72D-05 DE=-8.33D-08 OVMax= 2.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.15D+00 1.07D+00 8.74D-01 E= -1479.02848413988 Delta-E= -0.000000031866 Rises=F Damp=F DIIS: error= 9.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02848413988 IErMin= 5 ErrMin= 9.04D-07 ErrMax= 9.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-10 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.451D-01 0.844D-01 0.225D+00 0.733D+00 Coeff: 0.288D-02-0.451D-01 0.844D-01 0.225D+00 0.733D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=3.38D-06 DE=-3.19D-08 OVMax= 7.09D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.69D-08 CP: 1.00D+00 1.15D+00 1.09D+00 9.10D-01 9.92D-01 E= -1479.02848414079 Delta-E= -0.000000000916 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02848414079 IErMin= 6 ErrMin= 3.24D-07 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 7.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D-03-0.536D-02-0.119D-01-0.628D-02 0.302D+00 0.721D+00 Coeff: 0.734D-03-0.536D-02-0.119D-01-0.628D-02 0.302D+00 0.721D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=1.84D-06 DE=-9.16D-10 OVMax= 5.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.15D+00 1.09D+00 9.21D-01 1.08D+00 CP: 9.33D-01 E= -1479.02848414091 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02848414091 IErMin= 7 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-04 0.384D-02-0.149D-01-0.312D-01 0.179D-01 0.267D+00 Coeff-Com: 0.758D+00 Coeff: -0.911D-04 0.384D-02-0.149D-01-0.312D-01 0.179D-01 0.267D+00 Coeff: 0.758D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.77D-09 MaxDP=5.67D-07 DE=-1.15D-10 OVMax= 1.29D-06 Error on total polarization charges = 0.00900 SCF Done: E(RM062X) = -1479.02848414 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0035 KE= 1.473798873832D+03 PE=-7.342426757324D+03 EE= 2.458240382099D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.94 (included in total energy above) Leave Link 502 at Thu Mar 1 20:42:03 2018, MaxMem= 3087007744 cpu: 8982.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 20:42:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55606397D+02 Leave Link 801 at Thu Mar 1 20:42:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 20:42:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 20:42:04 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 20:42:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 20:42:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43119 LenP2D= 92416. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Thu Mar 1 20:42:26 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 20:42:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 20:46:30 2018, MaxMem= 3087007744 cpu: 2916.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.51637522D-01-4.60574628D-02 3.33637369D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000149994 -0.000236984 0.000000914 2 6 -0.000017385 -0.000028749 0.000005703 3 6 0.000009753 0.000043073 -0.000028541 4 6 0.000002285 -0.000078103 0.000040737 5 6 0.000057786 0.000051901 -0.000024092 6 6 0.000050905 -0.000066182 0.000046892 7 6 0.000076519 -0.000004737 0.000010545 8 8 -0.000172828 0.000042261 -0.000170914 9 14 -0.000218312 0.000136101 -0.000136045 10 1 -0.000016809 -0.000006378 -0.000003928 11 6 0.000121222 -0.000097728 0.000080359 12 6 -0.000087940 0.000054170 -0.000000721 13 6 -0.000013448 0.000020598 -0.000032362 14 6 -0.000038536 0.000049670 -0.000029650 15 6 0.000076421 -0.000055485 -0.000014997 16 6 0.000033746 0.000012422 -0.000008714 17 6 0.000150124 -0.000094245 0.000006060 18 6 0.000125752 -0.000066391 0.000009512 19 1 -0.000007802 0.000011152 -0.000002278 20 1 0.000007640 -0.000006947 -0.000001588 21 1 0.000001479 0.000003367 -0.000000458 22 1 0.000017323 -0.000015266 0.000000298 23 1 0.000015343 -0.000008807 0.000000786 24 1 -0.000010042 -0.000005332 -0.000002093 25 1 -0.000018804 0.000009704 -0.000009097 26 6 0.000182713 -0.000044456 0.000151861 27 6 0.000053162 0.000110513 0.000125497 28 1 0.000009293 0.000000105 0.000000872 29 1 -0.000001654 0.000007791 -0.000004142 30 1 -0.000000347 -0.000010361 0.000005760 31 1 0.000021711 0.000006287 0.000022540 32 1 0.000018364 -0.000013330 0.000012068 33 1 0.000003215 0.000019816 0.000010862 34 1 0.000009204 -0.000003121 0.000009995 35 1 0.000019858 -0.000015177 0.000005810 36 1 0.000005131 0.000008841 -0.000005147 37 1 0.000006563 -0.000008978 0.000006113 38 1 0.000005125 0.000013068 0.000011729 39 8 -0.000130889 0.000100797 -0.000046577 40 1 -0.000004531 0.000004907 0.000001792 41 8 -0.000176552 0.000148917 -0.000042477 42 1 -0.000014765 0.000011295 -0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236984 RMS 0.000065960 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 20:46:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 300 Point Number: 112 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.038572 -0.405878 -1.081514 2 6 2.048144 -0.514815 0.748120 3 6 3.196626 -0.610445 1.533026 4 6 0.804235 -0.513628 1.380907 5 6 3.102640 -0.702889 2.914617 6 6 0.708321 -0.617243 2.761759 7 6 1.858650 -0.708514 3.532043 8 8 -1.145988 -0.452404 -1.818525 9 14 -2.370070 0.590150 -1.575609 10 1 -0.231196 -0.128414 -1.786375 11 6 2.194365 -2.204495 -1.577890 12 6 3.799377 -0.035266 -1.548849 13 6 -2.707079 1.014573 0.201252 14 6 -3.631190 0.285829 0.955514 15 6 -2.025994 2.063134 0.827025 16 6 -3.869701 0.595712 2.287289 17 6 -2.260652 2.377067 2.158915 18 6 -3.185951 1.643777 2.889438 19 1 -4.177442 -0.525266 0.488824 20 1 -1.299355 2.642733 0.267207 21 1 -4.593268 0.023953 2.854818 22 1 -1.724002 3.193082 2.626254 23 1 -3.374942 1.889681 3.927012 24 1 3.764397 0.547344 -2.471157 25 1 4.288486 0.587670 -0.800139 26 6 3.449182 -2.283199 -2.450961 27 6 4.492391 -1.377357 -1.800151 28 1 1.788076 -0.780622 4.609890 29 1 4.176527 -0.613381 1.071408 30 1 -0.101195 -0.428442 0.789109 31 1 3.800031 -3.311505 -2.550643 32 1 3.226184 -1.914718 -3.456240 33 1 4.809505 -1.820688 -0.852351 34 1 2.310774 -2.812594 -0.679575 35 1 1.295300 -2.535531 -2.096028 36 1 4.004136 -0.773182 3.510382 37 1 -0.266843 -0.615128 3.232186 38 1 5.381275 -1.260167 -2.422387 39 8 -1.971123 1.951983 -2.396929 40 1 -2.546225 2.715177 -2.306872 41 8 -3.730403 -0.138080 -2.113701 42 1 -3.652206 -0.691197 -2.894719 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.46310 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. Point Number113 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 20:46:30 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.037103 -0.408142 -1.081488 2 6 0 2.047695 -0.515534 0.748249 3 6 0 3.196868 -0.609327 1.532388 4 6 0 0.804249 -0.515602 1.381901 5 6 0 3.104037 -0.701521 2.914048 6 6 0 0.709495 -0.618900 2.762879 7 6 0 1.860486 -0.708582 3.532352 8 8 0 -1.149274 -0.451705 -1.821672 9 14 0 -2.372340 0.591597 -1.577034 10 1 0 -0.233925 -0.129553 -1.787521 11 6 0 2.197430 -2.206982 -1.575884 12 6 0 3.797118 -0.033886 -1.548931 13 6 0 -2.707429 1.015013 0.200429 14 6 0 -3.632102 0.287050 0.954756 15 6 0 -2.024060 2.061814 0.826661 16 6 0 -3.868901 0.595950 2.287067 17 6 0 -2.256967 2.374730 2.159095 18 6 0 -3.182816 1.642206 2.889698 19 1 0 -4.180108 -0.522651 0.487701 20 1 0 -1.296978 2.640800 0.266777 21 1 0 -4.592919 0.024817 2.854650 22 1 0 -1.718495 3.189323 2.626822 23 1 0 -3.370418 1.887324 3.927709 24 1 0 3.761015 0.546684 -2.472487 25 1 0 4.284172 0.591932 -0.801274 26 6 0 3.453509 -2.284266 -2.447300 27 6 0 4.493822 -1.374629 -1.797166 28 1 0 1.790763 -0.780529 4.610265 29 1 0 4.176423 -0.611038 1.070062 30 1 0 -0.101705 -0.431644 0.790691 31 1 0 3.806948 -3.311913 -2.544565 32 1 0 3.230772 -1.918307 -3.453552 33 1 0 4.811336 -1.815511 -0.848372 34 1 0 2.313879 -2.813758 -0.676685 35 1 0 1.299767 -2.540547 -2.094820 36 1 0 4.006054 -0.770469 3.509182 37 1 0 -0.265312 -0.617817 3.234043 38 1 0 5.382914 -1.256266 -2.418894 39 8 0 -1.973449 1.953808 -2.397768 40 1 0 -2.547962 2.717278 -2.306291 41 8 0 -3.733649 -0.135305 -2.114484 42 1 0 -3.656537 -0.688061 -2.895862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832916 0.000000 3 C 2.866684 1.394371 0.000000 4 C 2.756766 1.395590 2.399178 0.000000 5 C 4.145929 2.416845 1.387841 2.769669 0.000000 6 C 4.072606 2.420785 2.775108 1.388075 2.400731 7 C 4.626983 2.797060 2.407410 2.403605 1.388801 8 O 3.271509 4.102338 5.492132 3.752761 6.370252 9 Si 4.548432 5.115603 6.490517 4.480169 7.199492 10 H 2.394507 3.432914 4.798158 3.357391 5.794298 11 C 1.872420 2.878369 3.634932 3.681060 4.821601 12 C 1.859092 2.927371 3.191545 4.216526 4.565554 13 C 5.116568 5.025324 6.266843 4.008808 6.639530 14 C 6.063784 5.739937 6.911728 4.528567 7.084608 15 C 5.121988 4.819550 5.906872 3.866614 6.187939 16 C 6.872863 6.213651 7.207449 4.888068 7.120281 17 C 6.056797 5.373475 6.248334 4.281250 6.226848 18 C 6.871812 6.049784 6.900149 4.777685 6.709558 19 H 6.413203 6.233254 7.451085 5.063937 7.679708 20 H 4.714866 4.623970 5.688563 3.952408 6.127649 21 H 7.722553 6.987607 7.926620 5.620540 7.731379 22 H 6.387319 5.607067 6.307799 4.651940 6.203062 23 H 7.720266 6.725968 7.422943 5.448215 7.046147 24 H 2.412145 3.799594 4.206382 4.972647 5.568160 25 H 2.475476 2.937572 2.840991 4.254732 4.107232 26 C 2.718730 3.913599 4.325414 4.980916 5.601007 27 C 2.735281 3.633280 3.654273 4.945436 4.957834 28 H 5.709239 3.879615 3.388181 3.386109 2.146644 29 H 3.040892 2.155033 1.083179 3.387906 2.135061 30 H 2.842553 2.151455 3.385598 1.085049 3.854642 31 H 3.702004 4.664475 4.929271 5.679145 6.091362 32 H 3.054854 4.585038 5.155015 5.589024 6.484055 33 H 3.119519 3.446280 3.119199 4.766615 4.279211 34 H 2.455088 2.717190 3.243330 3.434862 4.240196 35 H 2.473390 3.569750 4.526063 4.053829 5.632599 36 H 5.008223 3.394542 2.142070 3.852510 1.082854 37 H 4.895802 3.397003 3.857770 2.141224 3.385545 38 H 3.701678 4.658665 4.561793 5.996565 5.825916 39 O 4.836934 5.671391 6.981975 5.300896 7.813260 40 H 5.682536 6.395416 7.668431 5.940673 8.419336 41 O 5.868824 6.462487 7.845791 5.741241 8.506508 42 H 5.982294 6.771083 8.159949 6.182848 8.914068 6 7 8 9 10 6 C 0.000000 7 C 1.387411 0.000000 8 O 4.949857 6.147374 0.000000 9 Si 5.458742 6.761147 1.626105 0.000000 10 H 4.672863 5.746553 0.970985 2.266535 0.000000 11 C 4.853949 5.334117 3.787062 5.358624 3.204994 12 C 5.335482 5.479525 4.971495 6.201148 4.039231 13 C 4.572876 5.910865 2.944147 1.857671 3.373455 14 C 4.789522 6.148479 3.797203 2.844242 4.386485 15 C 4.290396 5.485030 3.754556 2.839117 3.852352 16 C 4.760669 6.006530 5.037428 4.143789 5.508327 17 C 4.257496 5.324102 5.006219 4.141442 5.093124 18 C 4.503195 5.601258 5.542270 4.659651 5.806157 19 H 5.393878 6.767070 3.811061 2.961875 4.572036 20 H 4.569694 5.643749 3.734571 2.958932 3.609027 21 H 5.342133 6.530205 5.826984 4.989192 6.369804 22 H 4.518430 5.368682 5.776695 4.984787 5.718856 23 H 4.927847 5.852981 6.592413 5.742584 6.824165 24 H 6.170853 6.422289 5.052848 6.198540 4.109260 25 H 5.191109 5.132826 5.626075 6.701564 4.680430 26 C 6.119561 6.385667 4.993526 6.555034 4.321489 27 C 5.973799 5.981793 5.718123 7.145537 4.888958 28 H 2.146649 1.082560 7.079672 7.582667 6.742018 29 H 3.858145 3.381709 6.062224 7.165176 5.277194 30 H 2.140710 3.382838 2.814648 3.436412 2.599215 31 H 6.709359 6.891659 5.767799 7.372728 5.198961 32 H 6.832958 7.221078 4.898852 6.419953 4.240215 33 H 5.594471 5.396624 6.191619 7.611197 5.401770 34 H 4.384296 4.727930 4.345540 5.862399 3.863964 35 H 5.257223 5.944373 3.230429 4.854153 2.873941 36 H 3.383377 2.146586 7.422737 8.270957 6.814929 37 H 1.082702 2.148544 5.135098 5.389686 5.045343 38 H 7.006986 6.937203 6.608591 8.016688 5.763419 39 O 6.359977 7.546767 2.607229 1.639615 2.781859 40 H 6.887496 8.078408 3.497662 2.254147 3.705177 41 O 6.615441 7.969299 2.620084 1.634136 3.514968 42 H 7.147613 8.471121 2.737904 2.241873 3.640690 11 12 13 14 15 11 C 0.000000 12 C 2.698532 0.000000 13 C 6.131409 6.816861 0.000000 14 C 6.826989 7.846322 1.397841 0.000000 15 C 6.466515 6.627331 1.398196 2.398332 0.000000 16 C 7.718755 8.595314 2.424600 1.388000 2.772180 17 C 7.401608 7.496856 2.426545 2.774858 1.388360 18 C 7.981523 8.439798 2.802058 2.404642 2.403104 19 H 6.911464 8.247600 2.148422 1.083544 3.382735 20 H 6.253581 6.033288 2.153360 3.386186 1.085054 21 H 8.409482 9.475637 3.403006 2.145118 3.855015 22 H 7.881454 7.632037 3.404850 3.857575 2.145980 23 H 8.834806 9.222701 3.884983 3.386414 3.385207 24 H 3.291105 1.091477 7.014598 8.153011 6.829867 25 H 3.576091 1.089890 7.075655 8.114431 6.678661 26 C 1.530710 2.447314 7.473478 8.269918 7.720816 27 C 2.452590 1.531211 7.845942 8.738702 7.821534 28 H 6.361492 6.520632 6.550142 6.626458 6.078442 29 H 3.669397 2.708524 7.126550 7.860847 6.756432 30 H 3.746801 4.564304 3.038260 3.606542 3.148662 31 H 2.179396 3.425908 8.288208 8.974256 8.616424 32 H 2.162583 2.738498 7.564270 8.449605 7.859697 33 H 2.741355 2.166474 8.102078 8.886151 8.035049 34 H 1.091007 3.269327 6.375135 6.901543 6.696937 35 H 1.089202 3.580238 5.828190 6.451245 6.384716 36 H 5.585032 5.115732 7.694585 8.123107 7.181923 37 H 5.632578 6.302472 4.222899 4.165238 4.008629 38 H 3.429553 2.183070 8.801887 9.748531 8.741084 39 O 5.948437 6.162053 2.858443 4.094952 3.226634 40 H 6.877541 6.957194 3.034269 4.209014 3.243377 41 O 6.305523 7.552654 2.781219 3.099828 4.049736 42 H 6.190185 7.602575 3.659001 3.972242 4.907542 16 17 18 19 20 16 C 0.000000 17 C 2.403907 0.000000 18 C 1.388715 1.388368 0.000000 19 H 2.141456 3.858347 3.383901 0.000000 20 H 3.857171 2.138513 3.381314 4.285868 0.000000 21 H 1.082842 3.385641 2.146059 2.464261 4.940008 22 H 3.386040 1.082720 2.146371 4.941065 2.459343 23 H 2.146588 2.146004 1.082933 4.277526 4.274260 24 H 8.992852 7.810852 8.841379 8.542108 6.121452 25 H 8.718398 7.397882 8.395371 8.634105 6.040515 26 C 9.183004 8.691068 9.377715 8.365980 7.361360 27 C 9.513111 8.676570 9.486768 9.010192 7.342813 28 H 6.270865 5.687532 5.793660 7.260396 6.332893 29 H 8.225883 7.175606 7.908639 8.377265 6.416996 30 H 4.181729 3.793866 4.266137 4.090654 3.338124 31 H 9.875967 9.551618 10.145507 8.987085 8.329976 32 H 9.470034 8.946913 9.697844 8.508964 7.424744 33 H 9.539006 8.750079 9.478155 9.181647 7.642890 34 H 7.657460 7.473600 7.923910 6.984041 6.609131 35 H 7.466838 7.409865 7.901544 6.385166 6.258321 36 H 8.085517 7.137258 7.608194 8.729491 7.090281 37 H 3.918654 3.752005 3.706495 4.782999 4.526321 38 H 10.543854 9.618207 10.485896 10.021870 8.186630 39 O 5.232991 4.585037 5.432951 4.396376 2.833615 40 H 5.229135 4.487950 5.343886 4.579021 2.862078 41 O 4.463931 5.171494 5.338988 2.668469 4.394830 42 H 5.343832 6.073885 6.255179 3.427825 5.162473 21 22 23 24 25 21 H 0.000000 22 H 4.281159 0.000000 23 H 2.472832 2.473127 0.000000 24 H 9.921640 7.937980 9.675596 0.000000 25 H 9.617179 7.384463 9.090328 1.751769 0.000000 26 C 9.908963 9.080558 10.227849 2.847714 3.416419 27 C 10.303723 8.887870 10.259669 2.164373 2.214298 28 H 6.669495 5.657621 5.849882 7.470527 6.114368 29 H 8.971646 7.184449 8.447649 3.750005 2.227250 30 H 4.963797 4.369988 5.089497 5.150346 4.776816 31 H 10.528203 9.976966 10.974379 3.859544 4.301954 32 H 10.236175 9.357034 10.608560 2.705518 3.800727 33 H 10.273227 8.931071 10.171678 3.053014 2.464934 34 H 8.260247 7.950484 8.695507 4.075743 3.936534 35 H 8.111849 8.014688 8.814053 3.966279 4.515789 36 H 8.660440 7.016337 7.851839 6.129870 4.529185 37 H 4.391480 4.120045 4.049517 7.080385 6.200409 38 H 11.356438 9.780211 11.259767 2.425708 2.690681 39 O 6.178230 5.180542 6.478241 5.905053 6.600100 40 H 6.169807 5.024585 6.342556 6.674001 7.311650 41 O 5.045421 6.131393 6.382089 7.534139 8.157134 42 H 5.869701 7.020695 7.299013 7.531528 8.311470 26 27 28 29 30 26 C 0.000000 27 C 1.527209 0.000000 28 H 7.405078 6.979589 0.000000 29 H 3.961582 2.984093 4.272369 0.000000 30 H 5.153285 5.357714 4.276951 4.290992 0.000000 31 H 1.091072 2.187115 7.852675 4.527335 5.890455 32 H 1.093654 2.152788 8.270025 4.802738 5.597246 33 H 2.149418 1.093345 6.323904 2.352500 5.360931 34 H 2.171220 2.842310 5.688543 3.372265 3.696310 35 H 2.197391 3.413203 6.949598 4.691975 3.838980 36 H 6.170621 5.362859 2.473863 2.450255 4.937477 37 H 6.991734 6.966720 2.479498 4.940837 2.455890 38 H 2.186366 1.091347 7.908158 3.747633 6.408002 39 O 6.885899 7.298275 8.411803 7.511671 4.400009 40 H 7.813640 8.160247 8.882452 8.227685 5.048879 41 O 7.508930 8.326337 8.726838 8.540309 4.660351 42 H 7.300810 8.252688 9.274890 8.780077 5.127695 31 32 33 34 35 31 H 0.000000 32 H 1.760788 0.000000 33 H 2.474891 3.048888 0.000000 34 H 2.442619 3.058352 2.695045 0.000000 35 H 2.661435 2.441744 3.796107 1.764702 0.000000 36 H 6.568594 7.099173 4.552896 4.955802 6.470085 37 H 7.565300 7.657532 6.623664 5.173797 5.877342 38 H 2.593289 2.478009 1.762384 3.857467 4.292609 39 O 7.820637 6.572052 7.914651 6.638749 5.568209 40 H 8.763151 7.496574 8.765328 7.542246 6.518777 41 O 8.193681 7.312684 8.800164 6.768601 5.578606 42 H 7.919067 7.018514 8.784545 6.714849 5.351478 36 37 38 39 40 36 H 0.000000 37 H 4.282939 0.000000 38 H 6.105230 8.016593 0.000000 39 O 8.835621 6.422482 8.026276 0.000000 40 H 9.430760 6.857744 8.871331 0.959854 0.000000 41 O 9.588120 6.392880 9.190263 2.746443 3.095137 42 H 9.987326 7.005789 9.069841 3.171807 3.629445 41 42 41 O 0.000000 42 H 0.960228 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3419613 0.1722673 0.1274963 Leave Link 202 at Thu Mar 1 20:46:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1931.2170581997 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028882045 Hartrees. Nuclear repulsion after empirical dispersion term = 1931.2141699952 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3707 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.23% GePol: Cavity surface area = 419.026 Ang**2 GePol: Cavity volume = 522.968 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158441248 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1931.1983258704 Hartrees. Leave Link 301 at Thu Mar 1 20:46:31 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43123 LenP2D= 92418. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.50D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 20:46:34 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 20:46:35 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000127 0.000020 0.000093 Rot= 1.000000 -0.000004 0.000003 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46515229077 Leave Link 401 at Thu Mar 1 20:46:43 2018, MaxMem= 3087007744 cpu: 94.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 5.38D-15 for 2498 774. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2736. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-13 for 2547 2546. E= -1479.02848009320 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02848009320 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.88D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=2.63D-04 OVMax= 8.14D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.66D-06 CP: 1.00D+00 E= -1479.02850483610 Delta-E= -0.000024742903 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02850483610 IErMin= 2 ErrMin= 3.99D-05 ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 1.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=6.47D-05 DE=-2.47D-05 OVMax= 2.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.12D+00 E= -1479.02850606038 Delta-E= -0.000001224271 Rises=F Damp=F DIIS: error= 9.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02850606038 IErMin= 3 ErrMin= 9.32D-06 ErrMax= 9.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.323D+00 0.722D+00 Coeff: -0.454D-01 0.323D+00 0.722D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=4.39D-05 DE=-1.22D-06 OVMax= 9.30D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.94D-07 CP: 1.00D+00 1.14D+00 9.09D-01 E= -1479.02850614667 Delta-E= -0.000000086296 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02850614667 IErMin= 4 ErrMin= 4.72D-06 ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-02-0.101D+00 0.358D+00 0.740D+00 Coeff: 0.347D-02-0.101D+00 0.358D+00 0.740D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=1.73D-05 DE=-8.63D-08 OVMax= 2.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.15D+00 1.07D+00 8.76D-01 E= -1479.02850617937 Delta-E= -0.000000032696 Rises=F Damp=F DIIS: error= 8.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02850617937 IErMin= 5 ErrMin= 8.94D-07 ErrMax= 8.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.456D-01 0.843D-01 0.226D+00 0.732D+00 Coeff: 0.290D-02-0.456D-01 0.843D-01 0.226D+00 0.732D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=3.37D-06 DE=-3.27D-08 OVMax= 7.25D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 1.15D+00 1.09D+00 9.12D-01 9.88D-01 E= -1479.02850618022 Delta-E= -0.000000000852 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02850618022 IErMin= 6 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 7.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-03-0.551D-02-0.115D-01-0.563D-02 0.303D+00 0.719D+00 Coeff: 0.745D-03-0.551D-02-0.115D-01-0.563D-02 0.303D+00 0.719D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.87D-06 DE=-8.52D-10 OVMax= 5.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.15D+00 1.09D+00 9.23D-01 1.08D+00 CP: 9.32D-01 E= -1479.02850618032 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02850618032 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.922D-04 0.387D-02-0.148D-01-0.312D-01 0.179D-01 0.266D+00 Coeff-Com: 0.758D+00 Coeff: -0.922D-04 0.387D-02-0.148D-01-0.312D-01 0.179D-01 0.266D+00 Coeff: 0.758D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=8.87D-09 MaxDP=5.81D-07 DE=-1.03D-10 OVMax= 1.30D-06 Error on total polarization charges = 0.00899 SCF Done: E(RM062X) = -1479.02850618 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0035 KE= 1.473798574736D+03 PE=-7.342104409855D+03 EE= 2.458079003068D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.94 (included in total energy above) Leave Link 502 at Thu Mar 1 20:59:15 2018, MaxMem= 3087007744 cpu: 8953.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 20:59:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55749531D+02 Leave Link 801 at Thu Mar 1 20:59:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 20:59:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 20:59:16 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 20:59:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 20:59:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43123 LenP2D= 92418. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Thu Mar 1 20:59:38 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 20:59:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 21:03:42 2018, MaxMem= 3087007744 cpu: 2923.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.55019767D-01-4.63800037D-02 3.36329519D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000147224 -0.000241605 0.000004154 2 6 -0.000017982 -0.000029225 0.000007023 3 6 0.000007193 0.000046696 -0.000025315 4 6 0.000000230 -0.000080697 0.000039192 5 6 0.000052670 0.000058269 -0.000020360 6 6 0.000046322 -0.000066608 0.000045574 7 6 0.000070093 -0.000000362 0.000011338 8 8 -0.000166011 0.000039188 -0.000164745 9 14 -0.000206576 0.000132830 -0.000131166 10 1 -0.000016688 -0.000006590 -0.000003746 11 6 0.000120303 -0.000097998 0.000080983 12 6 -0.000088366 0.000052003 -0.000002636 13 6 -0.000011110 0.000020060 -0.000031126 14 6 -0.000035848 0.000048358 -0.000028852 15 6 0.000075781 -0.000054090 -0.000014120 16 6 0.000033807 0.000012060 -0.000008754 17 6 0.000146861 -0.000091871 0.000006075 18 6 0.000122819 -0.000064800 0.000009120 19 1 -0.000007394 0.000010878 -0.000002204 20 1 0.000007584 -0.000006761 -0.000001488 21 1 0.000001496 0.000003277 -0.000000495 22 1 0.000016868 -0.000014890 0.000000293 23 1 0.000014920 -0.000008605 0.000000698 24 1 -0.000010222 -0.000004972 -0.000002123 25 1 -0.000018421 0.000009135 -0.000008808 26 6 0.000175150 -0.000041441 0.000142526 27 6 0.000049650 0.000109246 0.000113030 28 1 0.000008560 0.000000652 0.000000969 29 1 -0.000001821 0.000008201 -0.000003665 30 1 -0.000000172 -0.000010889 0.000005646 31 1 0.000021079 0.000006448 0.000021012 32 1 0.000017019 -0.000012549 0.000011156 33 1 0.000003290 0.000019485 0.000009787 34 1 0.000009764 -0.000003135 0.000009985 35 1 0.000019313 -0.000015074 0.000006398 36 1 0.000004330 0.000009697 -0.000004809 37 1 0.000006210 -0.000009161 0.000005822 38 1 0.000004405 0.000013018 0.000010242 39 8 -0.000120953 0.000098217 -0.000043376 40 1 -0.000003864 0.000004742 0.000001863 41 8 -0.000168927 0.000147783 -0.000042247 42 1 -0.000014139 0.000011078 -0.000002852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241605 RMS 0.000064079 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 21:03:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 300 Point Number: 113 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.037103 -0.408142 -1.081488 2 6 2.047695 -0.515534 0.748249 3 6 3.196868 -0.609327 1.532388 4 6 0.804249 -0.515602 1.381901 5 6 3.104037 -0.701521 2.914048 6 6 0.709495 -0.618900 2.762879 7 6 1.860486 -0.708582 3.532352 8 8 -1.149274 -0.451705 -1.821672 9 14 -2.372340 0.591597 -1.577034 10 1 -0.233925 -0.129553 -1.787521 11 6 2.197430 -2.206982 -1.575884 12 6 3.797118 -0.033886 -1.548931 13 6 -2.707429 1.015013 0.200429 14 6 -3.632102 0.287050 0.954756 15 6 -2.024060 2.061814 0.826661 16 6 -3.868901 0.595950 2.287067 17 6 -2.256967 2.374730 2.159095 18 6 -3.182816 1.642206 2.889698 19 1 -4.180108 -0.522651 0.487701 20 1 -1.296978 2.640800 0.266777 21 1 -4.592919 0.024817 2.854650 22 1 -1.718495 3.189323 2.626822 23 1 -3.370418 1.887324 3.927709 24 1 3.761015 0.546684 -2.472487 25 1 4.284172 0.591932 -0.801274 26 6 3.453509 -2.284266 -2.447300 27 6 4.493822 -1.374629 -1.797166 28 1 1.790763 -0.780529 4.610265 29 1 4.176423 -0.611038 1.070062 30 1 -0.101705 -0.431644 0.790691 31 1 3.806948 -3.311913 -2.544565 32 1 3.230772 -1.918307 -3.453552 33 1 4.811336 -1.815511 -0.848372 34 1 2.313879 -2.813758 -0.676685 35 1 1.299767 -2.540547 -2.094820 36 1 4.006054 -0.770469 3.509182 37 1 -0.265312 -0.617817 3.234043 38 1 5.382914 -1.256266 -2.418894 39 8 -1.973449 1.953808 -2.397768 40 1 -2.547962 2.717278 -2.306291 41 8 -3.733649 -0.135305 -2.114484 42 1 -3.656537 -0.688061 -2.895862 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.57460 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. Point Number114 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 21:03:43 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.035612 -0.410515 -1.081431 2 6 0 2.047211 -0.516290 0.748408 3 6 0 3.197060 -0.608085 1.531817 4 6 0 0.804212 -0.517702 1.382889 5 6 0 3.105349 -0.699953 2.913550 6 6 0 0.710585 -0.620616 2.763995 7 6 0 1.862222 -0.708541 3.532695 8 8 0 -1.152542 -0.451044 -1.824796 9 14 0 -2.374551 0.593053 -1.578449 10 1 0 -0.236626 -0.130776 -1.788627 11 6 0 2.200560 -2.209559 -1.573812 12 6 0 3.794788 -0.032512 -1.549063 13 6 0 -2.707732 1.015454 0.199613 14 6 0 -3.632974 0.288277 0.953996 15 6 0 -2.022083 2.060488 0.826307 16 6 0 -3.868075 0.596188 2.286838 17 6 0 -2.253253 2.372384 2.159281 18 6 0 -3.179658 1.640627 2.889954 19 1 0 -4.182730 -0.520024 0.486572 20 1 0 -1.294553 2.638858 0.266365 21 1 0 -4.592551 0.025683 2.854468 22 1 0 -1.712962 3.185547 2.627400 23 1 0 -3.365882 1.884954 3.928399 24 1 0 3.757482 0.546097 -2.473809 25 1 0 4.279814 0.596129 -0.802446 26 6 0 3.457772 -2.285292 -2.443762 27 6 0 4.495210 -1.371843 -1.794394 28 1 0 1.793327 -0.780269 4.610677 29 1 0 4.176281 -0.608504 1.068812 30 1 0 -0.102254 -0.435088 0.792234 31 1 0 3.813851 -3.312240 -2.538720 32 1 0 3.235139 -1.921804 -3.450926 33 1 0 4.813246 -1.810304 -0.844665 34 1 0 2.317249 -2.814989 -0.673742 35 1 0 1.304260 -2.545745 -2.093405 36 1 0 4.007874 -0.767426 3.508083 37 1 0 -0.263877 -0.620637 3.235866 38 1 0 5.384426 -1.252228 -2.415713 39 8 0 -1.975654 1.955637 -2.398574 40 1 0 -2.549551 2.719400 -2.305674 41 8 0 -3.736850 -0.132467 -2.115288 42 1 0 -3.660818 -0.684880 -2.897013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832930 0.000000 3 C 2.866541 1.394385 0.000000 4 C 2.756938 1.395569 2.399181 0.000000 5 C 4.145839 2.416863 1.387817 2.769724 0.000000 6 C 4.072732 2.420753 2.775064 1.388097 2.400740 7 C 4.626990 2.797040 2.407363 2.403637 1.388805 8 O 3.273921 4.106586 5.496412 3.758001 6.375226 9 Si 4.550133 5.118289 6.493022 4.484176 7.202723 10 H 2.396132 3.435270 4.800352 3.360293 5.796829 11 C 1.872486 2.878087 3.633547 3.681609 4.820163 12 C 1.859104 2.926849 3.190672 4.216076 4.564616 13 C 5.116031 5.025624 6.267154 4.010544 6.640782 14 C 6.063345 5.740566 6.912794 4.530141 7.086709 15 C 5.119591 4.817158 5.904108 3.865850 6.186047 16 C 6.871114 6.212485 7.206696 4.887549 7.120491 17 C 6.053190 5.369263 6.243623 4.278256 6.222764 18 C 6.868634 6.046377 6.896650 4.775024 6.706727 19 H 6.413923 6.235442 7.453966 5.066852 7.683664 20 H 4.712242 4.621115 5.684945 3.951622 6.124899 21 H 7.721018 6.986820 7.926481 5.620130 7.732250 22 H 6.382703 5.601171 6.300815 4.647476 6.196379 23 H 7.716458 6.721599 7.418293 5.444453 7.041910 24 H 2.412189 3.799522 4.206096 4.972684 5.567903 25 H 2.475400 2.937199 2.840998 4.253953 4.107045 26 C 2.719057 3.912672 4.322756 4.980864 5.598062 27 C 2.735341 3.631875 3.651328 4.944507 4.954582 28 H 5.709248 3.879596 3.388140 3.386134 2.146647 29 H 3.040594 2.155018 1.083166 3.387882 2.135021 30 H 2.842833 2.151445 3.385615 1.085071 3.854718 31 H 3.702139 4.663000 4.925663 5.678590 6.087139 32 H 3.055710 4.584872 5.153157 5.589872 6.481999 33 H 3.119410 3.444315 3.115293 4.764994 4.274806 34 H 2.455000 2.716514 3.241756 3.434609 4.238295 35 H 2.473495 3.570234 4.525423 4.055567 5.632093 36 H 5.008078 3.394565 2.142064 3.852566 1.082854 37 H 4.896004 3.396979 3.857723 2.141246 3.385537 38 H 3.701803 4.657282 4.558781 5.995604 5.822392 39 O 4.839813 5.674271 6.984097 5.305141 7.815843 40 H 5.684967 6.397446 7.669552 5.944077 8.420817 41 O 5.870902 6.465558 7.848993 5.745162 8.510402 42 H 5.985059 6.774888 8.164002 6.187245 8.918738 6 7 8 9 10 6 C 0.000000 7 C 1.387406 0.000000 8 O 4.955502 6.152870 0.000000 9 Si 5.463322 6.765218 1.626078 0.000000 10 H 4.675845 5.749386 0.970969 2.266897 0.000000 11 C 4.854003 5.333286 3.794557 5.365286 3.210508 12 C 5.334853 5.478695 4.972653 6.201044 4.039722 13 C 4.575770 5.913211 2.944056 1.857671 3.372433 14 C 4.792566 6.151464 3.797476 2.844257 4.385518 15 C 4.290738 5.484513 3.753963 2.839094 3.850633 16 C 4.761556 6.007560 5.037493 4.143799 5.506842 17 C 4.255357 5.321230 5.005615 4.141420 5.091029 18 C 4.501453 5.599309 5.541945 4.659640 5.804174 19 H 5.398270 6.771695 3.811721 2.961886 4.571628 20 H 4.569782 5.642625 3.733713 2.958895 3.607364 21 H 5.343139 6.531704 5.827215 4.989208 6.368429 22 H 4.514324 5.363340 5.775891 4.984767 5.716543 23 H 4.924562 5.849433 6.592042 5.742572 6.822009 24 H 6.170850 6.422165 5.052112 6.197233 4.108592 25 H 5.190315 5.132286 5.626034 6.699460 4.679656 26 C 6.118735 6.383570 5.000258 6.561221 4.326629 27 C 5.972156 5.979170 5.722404 7.148501 4.891887 28 H 2.146637 1.082560 7.085326 7.586996 6.744898 29 H 3.858088 3.381656 6.065816 7.166948 5.278915 30 H 2.140788 3.382908 2.819965 3.441009 2.602212 31 H 6.707748 6.888409 5.775915 7.380362 5.204875 32 H 6.833133 7.219963 4.905015 6.426452 4.245488 33 H 5.591924 5.392931 6.196682 7.614393 5.404913 34 H 4.383455 4.726340 4.353459 5.869090 3.869140 35 H 5.258604 5.944715 3.239722 4.863217 2.880850 36 H 3.383390 2.146601 7.427623 8.273999 6.817349 37 H 1.082700 2.148518 5.140893 5.394962 5.048390 38 H 7.005220 6.934341 6.612339 8.019214 5.766032 39 O 6.364360 7.550303 2.607460 1.639622 2.783769 40 H 6.890990 8.080907 3.497798 2.254070 3.706812 41 O 6.620074 7.973780 2.620024 1.634146 3.515434 42 H 7.152644 8.476182 2.737842 2.241919 3.641516 11 12 13 14 15 11 C 0.000000 12 C 2.698464 0.000000 13 C 6.134907 6.814607 0.000000 14 C 6.830748 7.844735 1.397839 0.000000 15 C 6.467193 6.622615 1.398197 2.398335 0.000000 16 C 7.720438 8.592373 2.424600 1.388001 2.772185 17 C 7.400448 7.490938 2.426542 2.774860 1.388358 18 C 7.980971 8.434879 2.802051 2.404638 2.403103 19 H 6.917088 8.247562 2.148409 1.083544 3.382730 20 H 6.253736 6.027718 2.153363 3.386191 1.085057 21 H 8.411440 9.473222 3.403005 2.145119 3.855020 22 H 7.878643 7.624570 3.404853 3.857578 2.145985 23 H 8.833157 9.217076 3.884976 3.386413 3.385201 24 H 3.290537 1.091482 7.011881 8.150777 6.825505 25 H 3.576337 1.089898 7.071475 8.111232 6.671663 26 C 1.530728 2.447260 7.476349 8.273252 7.720620 27 C 2.452721 1.531205 7.845867 8.739396 7.818190 28 H 6.360551 6.519769 6.552987 6.630072 6.078545 29 H 3.667467 2.707504 7.126176 7.861417 6.752929 30 H 3.748317 4.564064 3.040359 3.607687 3.148778 31 H 2.179371 3.425843 8.292071 8.978752 8.616713 32 H 2.162570 2.738560 7.567802 8.453329 7.860773 33 H 2.741749 2.166559 8.101885 8.886949 8.030996 34 H 1.091003 3.269784 6.378516 6.905428 6.697031 35 H 1.089198 3.579858 5.834051 6.457137 6.388009 36 H 5.583170 5.114708 7.695713 8.125295 7.179791 37 H 5.633039 6.301921 4.227062 4.169397 4.010698 38 H 3.429618 2.183057 8.801440 9.748929 8.737343 39 O 5.955657 6.162175 2.858401 4.094695 3.226918 40 H 6.884316 6.956732 3.033961 4.208280 3.243716 41 O 6.313505 7.553554 2.781290 3.099730 4.049995 42 H 6.199295 7.604513 3.659043 3.972163 4.907709 16 17 18 19 20 16 C 0.000000 17 C 2.403912 0.000000 18 C 1.388712 1.388372 0.000000 19 H 2.141470 3.858350 3.383906 0.000000 20 H 3.857179 2.138515 3.381318 4.285861 0.000000 21 H 1.082842 3.385647 2.146059 2.464281 4.940016 22 H 3.386041 1.082721 2.146371 4.941069 2.459354 23 H 2.146588 2.145999 1.082933 4.277539 4.274257 24 H 8.989737 7.805753 8.836960 8.540927 6.116474 25 H 8.713884 7.389714 8.388595 8.632614 6.032302 26 C 9.184200 8.688944 9.376399 8.371398 7.360478 27 C 9.511789 8.671363 9.482706 9.013049 7.338516 28 H 6.272665 5.685365 5.792427 7.265620 6.332336 29 H 8.224751 7.170337 7.904745 8.379732 6.412434 30 H 4.180762 3.791768 4.263735 4.092790 3.338751 31 H 9.877945 9.549655 10.144484 8.994119 8.329457 32 H 9.471951 8.946335 9.697798 8.514321 7.425361 33 H 9.537444 8.743796 9.473269 9.185020 7.637711 34 H 7.658941 7.471569 7.922653 6.990201 6.608582 35 H 7.470697 7.411426 7.903487 6.392722 6.261187 36 H 8.085879 7.132978 7.605354 8.733655 7.087118 37 H 3.920658 3.751643 3.706042 4.788126 4.528194 38 H 10.542267 9.612624 10.481520 10.024464 8.181862 39 O 5.232823 4.585279 5.432991 4.395925 2.834182 40 H 5.228547 4.488211 5.343720 4.577967 2.863021 41 O 4.463952 5.171777 5.339174 2.668087 4.395149 42 H 5.343818 6.074060 6.255276 3.427567 5.162693 21 22 23 24 25 21 H 0.000000 22 H 4.281161 0.000000 23 H 2.472839 2.473113 0.000000 24 H 9.918892 7.931884 9.670735 0.000000 25 H 9.613391 7.374436 9.082876 1.751795 0.000000 26 C 9.910577 9.076523 10.225344 2.847365 3.416468 27 C 10.303029 8.880511 10.254456 2.164334 2.214333 28 H 6.671826 5.652889 5.846910 7.470414 6.113836 29 H 8.971242 7.176853 8.442678 3.749488 2.227884 30 H 4.962648 4.367060 5.086196 5.150468 4.775870 31 H 10.530707 9.972748 10.971920 3.859294 4.301990 32 H 10.238331 9.354934 10.607513 2.705205 3.800760 33 H 10.272460 8.922172 10.165393 3.053092 2.465208 34 H 8.262143 7.946482 8.692937 4.075709 3.937506 35 H 8.115792 8.014821 8.814957 3.965159 4.515736 36 H 8.661613 7.009248 7.847551 6.129524 4.529227 37 H 4.393246 4.117902 4.047224 7.080465 6.199485 38 H 11.355525 9.772399 11.254225 2.425757 2.690581 39 O 6.177971 5.180936 6.478296 5.904346 6.597482 40 H 6.169038 5.025176 6.342426 6.673093 7.308091 41 O 5.045366 6.131756 6.382301 7.533525 8.156060 42 H 5.869630 7.020932 7.299129 7.531638 8.311548 26 27 28 29 30 26 C 0.000000 27 C 1.527202 0.000000 28 H 7.402741 6.976752 0.000000 29 H 3.958037 2.980328 4.272327 0.000000 30 H 5.154485 5.357690 4.277018 4.290972 0.000000 31 H 1.091069 2.187101 7.849030 4.522813 5.891446 32 H 1.093649 2.152751 8.268698 4.799848 5.599368 33 H 2.149427 1.093334 6.319939 2.347646 5.360299 34 H 2.171254 2.842894 5.686797 3.370620 3.696892 35 H 2.197316 3.413153 6.949878 4.690526 3.841884 36 H 6.166927 5.359019 2.473883 2.450237 4.937554 37 H 6.991418 6.965396 2.479451 4.940777 2.455990 38 H 2.186322 1.091353 7.904992 3.743784 6.407988 39 O 6.892723 7.301318 8.415461 7.512915 4.405275 40 H 7.820098 8.162618 8.885054 8.227935 5.053423 41 O 7.516990 8.331017 8.731615 8.542994 4.664284 42 H 7.310341 8.258843 9.280205 8.783720 5.131892 31 32 33 34 35 31 H 0.000000 32 H 1.760779 0.000000 33 H 2.474758 3.048844 0.000000 34 H 2.442380 3.058276 2.696036 0.000000 35 H 2.661553 2.441405 3.796473 1.764675 0.000000 36 H 6.563349 7.096303 4.547816 4.953624 6.469051 37 H 7.564287 7.658285 6.621421 5.173242 5.879305 38 H 2.593354 2.477788 1.762353 3.858013 4.292415 39 O 7.828699 6.579844 7.917455 6.645519 5.577939 40 H 8.770853 7.504332 8.767185 7.548403 6.528297 41 O 8.203861 7.320811 8.805325 6.776879 5.589023 42 H 7.931083 7.027875 8.791386 6.724402 5.362892 36 37 38 39 40 36 H 0.000000 37 H 4.282932 0.000000 38 H 6.100926 8.015148 0.000000 39 O 8.837775 6.427618 8.028790 0.000000 40 H 9.431731 6.862129 8.873214 0.959855 0.000000 41 O 9.591987 6.398023 9.194661 2.746315 3.095007 42 H 9.992042 7.011101 9.075791 3.171837 3.629561 41 42 41 O 0.000000 42 H 0.960226 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3418786 0.1722259 0.1274614 Leave Link 202 at Thu Mar 1 21:03:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1931.0602018304 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028879757 Hartrees. Nuclear repulsion after empirical dispersion term = 1931.0573138547 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3706 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.47D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.07% GePol: Cavity surface area = 419.070 Ang**2 GePol: Cavity volume = 523.041 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158478050 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1931.0414660498 Hartrees. Leave Link 301 at Thu Mar 1 21:03:44 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43117 LenP2D= 92412. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.50D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 21:03:46 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 21:03:47 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000126 0.000022 0.000090 Rot= 1.000000 -0.000003 0.000002 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46520089835 Leave Link 401 at Thu Mar 1 21:03:55 2018, MaxMem= 3087007744 cpu: 95.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 8.67D-15 for 2751 1828. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 6.71D-14 for 2546 2545. E= -1479.02850100797 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02850100797 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 1.90D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.72D-06 MaxDP=2.70D-04 OVMax= 8.32D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.72D-06 CP: 1.00D+00 E= -1479.02852617903 Delta-E= -0.000025171058 Rises=F Damp=F DIIS: error= 3.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02852617903 IErMin= 2 ErrMin= 3.98D-05 ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 1.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=6.63D-05 DE=-2.52D-05 OVMax= 2.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.12D+00 E= -1479.02852743456 Delta-E= -0.000001255535 Rises=F Damp=F DIIS: error= 9.33D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02852743456 IErMin= 3 ErrMin= 9.33D-06 ErrMax= 9.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 5.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.323D+00 0.723D+00 Coeff: -0.454D-01 0.323D+00 0.723D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=4.41D-05 DE=-1.26D-06 OVMax= 9.63D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.03D-07 CP: 1.00D+00 1.15D+00 9.10D-01 E= -1479.02852752362 Delta-E= -0.000000089063 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02852752362 IErMin= 4 ErrMin= 4.77D-06 ErrMax= 4.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-02-0.102D+00 0.357D+00 0.741D+00 Coeff: 0.350D-02-0.102D+00 0.357D+00 0.741D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=1.75D-05 DE=-8.91D-08 OVMax= 2.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.15D+00 1.08D+00 8.78D-01 E= -1479.02852755729 Delta-E= -0.000000033668 Rises=F Damp=F DIIS: error= 8.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02852755729 IErMin= 5 ErrMin= 8.83D-07 ErrMax= 8.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-10 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.459D-01 0.844D-01 0.227D+00 0.732D+00 Coeff: 0.292D-02-0.459D-01 0.844D-01 0.227D+00 0.732D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=3.36D-06 DE=-3.37D-08 OVMax= 7.40D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.87D-08 CP: 1.00D+00 1.15D+00 1.09D+00 9.13D-01 9.85D-01 E= -1479.02852755820 Delta-E= -0.000000000910 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02852755820 IErMin= 6 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 8.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-03-0.566D-02-0.112D-01-0.491D-02 0.304D+00 0.717D+00 Coeff: 0.756D-03-0.566D-02-0.112D-01-0.491D-02 0.304D+00 0.717D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=1.90D-06 DE=-9.10D-10 OVMax= 5.35D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.15D+00 1.10D+00 9.25D-01 1.07D+00 CP: 9.31D-01 E= -1479.02852755834 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02852755834 IErMin= 7 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.931D-04 0.389D-02-0.147D-01-0.312D-01 0.178D-01 0.265D+00 Coeff-Com: 0.759D+00 Coeff: -0.931D-04 0.389D-02-0.147D-01-0.312D-01 0.178D-01 0.265D+00 Coeff: 0.759D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=8.98D-09 MaxDP=5.94D-07 DE=-1.39D-10 OVMax= 1.32D-06 Error on total polarization charges = 0.00899 SCF Done: E(RM062X) = -1479.02852756 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0035 KE= 1.473798274792D+03 PE=-7.341789752059D+03 EE= 2.457921483659D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.94 (included in total energy above) Leave Link 502 at Thu Mar 1 21:16:23 2018, MaxMem= 3087007744 cpu: 8915.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 21:16:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55905296D+02 Leave Link 801 at Thu Mar 1 21:16:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 21:16:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 21:16:24 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 21:16:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 21:16:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43117 LenP2D= 92412. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Thu Mar 1 21:16:47 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 21:16:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 21:20:51 2018, MaxMem= 3087007744 cpu: 2921.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.58478881D-01-4.66860042D-02 3.39042210D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000144904 -0.000245533 0.000006944 2 6 -0.000018558 -0.000029712 0.000008142 3 6 0.000004726 0.000049993 -0.000022454 4 6 -0.000001606 -0.000083092 0.000037731 5 6 0.000047764 0.000064221 -0.000016999 6 6 0.000042065 -0.000066816 0.000044354 7 6 0.000064011 0.000003871 0.000011930 8 8 -0.000159524 0.000035769 -0.000158445 9 14 -0.000194993 0.000129303 -0.000126247 10 1 -0.000016447 -0.000006746 -0.000003545 11 6 0.000119131 -0.000098075 0.000081106 12 6 -0.000088864 0.000050100 -0.000004542 13 6 -0.000008963 0.000019570 -0.000029942 14 6 -0.000033264 0.000047043 -0.000027987 15 6 0.000075052 -0.000052640 -0.000013243 16 6 0.000033799 0.000011707 -0.000008724 17 6 0.000143561 -0.000089458 0.000006141 18 6 0.000119961 -0.000063185 0.000008793 19 1 -0.000007018 0.000010579 -0.000002137 20 1 0.000007514 -0.000006571 -0.000001390 21 1 0.000001504 0.000003173 -0.000000512 22 1 0.000016408 -0.000014488 0.000000283 23 1 0.000014507 -0.000008395 0.000000636 24 1 -0.000010388 -0.000004671 -0.000002107 25 1 -0.000018157 0.000008567 -0.000008613 26 6 0.000167906 -0.000038547 0.000133659 27 6 0.000046226 0.000108116 0.000101499 28 1 0.000007865 0.000001184 0.000001047 29 1 -0.000002036 0.000008571 -0.000003176 30 1 0.000000028 -0.000011384 0.000005596 31 1 0.000020448 0.000006669 0.000019589 32 1 0.000015795 -0.000011845 0.000010364 33 1 0.000003372 0.000019135 0.000008676 34 1 0.000010197 -0.000003111 0.000009826 35 1 0.000018872 -0.000014891 0.000007010 36 1 0.000003539 0.000010497 -0.000004525 37 1 0.000005887 -0.000009306 0.000005547 38 1 0.000003695 0.000012950 0.000008913 39 8 -0.000110849 0.000095298 -0.000040279 40 1 -0.000003231 0.000004620 0.000001911 41 8 -0.000161502 0.000146675 -0.000042001 42 1 -0.000013533 0.000010857 -0.000002829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245533 RMS 0.000062286 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 21:20:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 300 Point Number: 114 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.035612 -0.410515 -1.081431 2 6 2.047211 -0.516290 0.748408 3 6 3.197060 -0.608085 1.531817 4 6 0.804212 -0.517702 1.382889 5 6 3.105349 -0.699953 2.913550 6 6 0.710585 -0.620616 2.763995 7 6 1.862222 -0.708541 3.532695 8 8 -1.152542 -0.451044 -1.824796 9 14 -2.374551 0.593053 -1.578449 10 1 -0.236626 -0.130776 -1.788627 11 6 2.200560 -2.209559 -1.573812 12 6 3.794788 -0.032512 -1.549063 13 6 -2.707732 1.015454 0.199613 14 6 -3.632974 0.288277 0.953996 15 6 -2.022083 2.060488 0.826307 16 6 -3.868075 0.596188 2.286838 17 6 -2.253253 2.372384 2.159281 18 6 -3.179658 1.640627 2.889954 19 1 -4.182730 -0.520024 0.486572 20 1 -1.294553 2.638858 0.266365 21 1 -4.592551 0.025683 2.854468 22 1 -1.712962 3.185547 2.627400 23 1 -3.365882 1.884954 3.928399 24 1 3.757482 0.546097 -2.473809 25 1 4.279814 0.596129 -0.802446 26 6 3.457772 -2.285292 -2.443762 27 6 4.495210 -1.371843 -1.794394 28 1 1.793327 -0.780269 4.610677 29 1 4.176281 -0.608504 1.068812 30 1 -0.102254 -0.435088 0.792234 31 1 3.813851 -3.312240 -2.538720 32 1 3.235139 -1.921804 -3.450926 33 1 4.813246 -1.810304 -0.844665 34 1 2.317249 -2.814989 -0.673742 35 1 1.304260 -2.545745 -2.093405 36 1 4.007874 -0.767426 3.508083 37 1 -0.263877 -0.620637 3.235866 38 1 5.384426 -1.252228 -2.415713 39 8 -1.975654 1.955637 -2.398574 40 1 -2.549551 2.719400 -2.305674 41 8 -3.736850 -0.132467 -2.115288 42 1 -3.660818 -0.684880 -2.897013 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.68611 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. Point Number115 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 21:20:51 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.034096 -0.412993 -1.081346 2 6 0 2.046692 -0.517081 0.748596 3 6 0 3.197201 -0.606723 1.531309 4 6 0 0.804123 -0.519925 1.383871 5 6 0 3.106576 -0.698187 2.913118 6 6 0 0.711592 -0.622387 2.765107 7 6 0 1.863859 -0.708389 3.533070 8 8 0 -1.155788 -0.450430 -1.827887 9 14 0 -2.376697 0.594510 -1.579851 10 1 0 -0.239298 -0.132088 -1.789691 11 6 0 2.203748 -2.212219 -1.571686 12 6 0 3.792383 -0.031141 -1.549248 13 6 0 -2.707987 1.015897 0.198805 14 6 0 -3.633806 0.289506 0.953236 15 6 0 -2.020068 2.059159 0.825964 16 6 0 -3.867223 0.596426 2.286603 17 6 0 -2.249515 2.370031 2.159473 18 6 0 -3.176482 1.639042 2.890209 19 1 0 -4.185307 -0.517392 0.485440 20 1 0 -1.292084 2.636913 0.265970 21 1 0 -4.592162 0.026550 2.854275 22 1 0 -1.707412 3.181761 2.627987 23 1 0 -3.361338 1.882575 3.929085 24 1 0 3.753796 0.545579 -2.475126 25 1 0 4.275407 0.600267 -0.803658 26 6 0 3.461970 -2.286274 -2.440347 27 6 0 4.496551 -1.369000 -1.791829 28 1 0 1.795769 -0.779838 4.611122 29 1 0 4.176102 -0.605783 1.067656 30 1 0 -0.102843 -0.438770 0.793741 31 1 0 3.820735 -3.312486 -2.533104 32 1 0 3.239291 -1.925209 -3.448366 33 1 0 4.815225 -1.805065 -0.841224 34 1 0 2.320863 -2.816284 -0.670758 35 1 0 1.308773 -2.551108 -2.091799 36 1 0 4.009595 -0.764054 3.507081 37 1 0 -0.262537 -0.623581 3.237657 38 1 0 5.385812 -1.248057 -2.412835 39 8 0 -1.977723 1.957462 -2.399343 40 1 0 -2.550977 2.721535 -2.305027 41 8 0 -3.740002 -0.129567 -2.116114 42 1 0 -3.665045 -0.681653 -2.898170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832943 0.000000 3 C 2.866410 1.394398 0.000000 4 C 2.757093 1.395550 2.399186 0.000000 5 C 4.145755 2.416880 1.387795 2.769777 0.000000 6 C 4.072844 2.420722 2.775023 1.388118 2.400750 7 C 4.626994 2.797021 2.407319 2.403667 1.388809 8 O 3.276291 4.110788 5.500649 3.763173 6.380145 9 Si 4.551776 5.120905 6.495430 4.488121 7.205839 10 H 2.397703 3.437567 4.802483 3.363130 5.799289 11 C 1.872546 2.877823 3.632236 3.682136 4.818802 12 C 1.859117 2.926374 3.189885 4.215661 4.563769 13 C 5.115454 5.025860 6.267353 4.012238 6.641892 14 C 6.062849 5.741125 6.913758 4.531649 7.088683 15 C 5.117188 4.814721 5.901215 3.865099 6.183983 16 C 6.869321 6.211260 7.205840 4.886987 7.120563 17 C 6.049583 5.365015 6.238780 4.275291 6.218493 18 C 6.865437 6.042923 6.893033 4.772359 6.703729 19 H 6.414568 6.237552 7.456758 5.069674 7.687513 20 H 4.709634 4.618228 5.681191 3.950875 6.121968 21 H 7.719430 6.985972 7.926251 5.619663 7.732999 22 H 6.378110 5.595251 6.293691 4.643071 6.189489 23 H 7.712636 6.717191 7.413526 5.440697 7.037502 24 H 2.412230 3.799452 4.205843 4.972699 5.567676 25 H 2.475335 2.936857 2.841025 4.253226 4.106893 26 C 2.719355 3.911830 4.320306 4.980842 5.595347 27 C 2.735402 3.630611 3.648647 4.943686 4.951621 28 H 5.709253 3.879577 3.388102 3.386158 2.146649 29 H 3.040323 2.155007 1.083154 3.387861 2.134983 30 H 2.843083 2.151434 3.385632 1.085093 3.854793 31 H 3.702261 4.661660 4.922337 5.678119 6.083249 32 H 3.056481 4.584714 5.151440 5.590651 6.480098 33 H 3.119327 3.442558 3.111742 4.763567 4.270801 34 H 2.454918 2.715891 3.240251 3.434423 4.236490 35 H 2.473590 3.570663 4.524788 4.057174 5.631573 36 H 5.007944 3.394588 2.142058 3.852619 1.082855 37 H 4.896188 3.396955 3.857680 2.141268 3.385531 38 H 3.701918 4.656039 4.556051 5.994751 5.819197 39 O 4.842609 5.677041 6.986051 5.309315 7.818235 40 H 5.687315 6.399359 7.670484 5.947413 8.422080 41 O 5.872928 6.468583 7.852144 5.749031 8.514232 42 H 5.987757 6.778637 8.168006 6.191567 8.923351 6 7 8 9 10 6 C 0.000000 7 C 1.387401 0.000000 8 O 4.961075 6.158301 0.000000 9 Si 5.467817 6.769182 1.626051 0.000000 10 H 4.678757 5.752146 0.970956 2.267257 0.000000 11 C 4.854056 5.332500 3.802107 5.371989 3.216044 12 C 5.334276 5.477940 4.973714 6.200800 4.040105 13 C 4.578581 5.915426 2.943963 1.857670 3.371411 14 C 4.795510 6.154321 3.797726 2.844271 4.384527 15 C 4.291030 5.483852 3.753391 2.839071 3.848943 16 C 4.762355 6.008455 5.037541 4.143807 5.505338 17 C 4.253177 5.318203 5.005026 4.141400 5.088956 18 C 4.499648 5.597208 5.541618 4.659629 5.802191 19 H 5.402548 6.776203 3.812342 2.961895 4.571178 20 H 4.569841 5.641362 3.732894 2.958859 3.605755 21 H 5.344051 6.533078 5.827420 4.989222 6.367026 22 H 4.510203 5.357837 5.775111 4.984747 5.714266 23 H 4.921224 5.845734 6.591668 5.742560 6.819853 24 H 6.170834 6.422050 5.051234 6.195713 4.107780 25 H 5.189580 5.131798 5.625912 6.697238 4.678800 26 C 6.117993 6.381645 5.006907 6.567298 4.331657 27 C 5.970679 5.976791 5.726605 7.151352 4.894713 28 H 2.146626 1.082561 7.090912 7.591209 6.747702 29 H 3.858036 3.381607 6.069378 7.168623 5.280584 30 H 2.140865 3.382978 2.825201 3.445579 2.605147 31 H 6.706298 6.885431 5.783984 7.387927 5.210706 32 H 6.833290 7.218927 4.910972 6.432702 4.250537 33 H 5.589647 5.389592 6.201737 7.617563 5.408017 34 H 4.382704 4.724853 4.361572 5.875970 3.874447 35 H 5.259860 5.944989 3.249085 4.872339 2.887810 36 H 3.383403 2.146615 7.432457 8.276913 6.819697 37 H 1.082697 2.148493 5.146612 5.400166 5.051369 38 H 7.003633 6.931752 6.615958 8.021562 5.768497 39 O 6.368640 7.553677 2.607697 1.639629 2.785681 40 H 6.894376 8.083225 3.497939 2.253994 3.708449 41 O 6.624643 7.978195 2.619961 1.634157 3.515892 42 H 7.157595 8.481176 2.737762 2.241963 3.642319 11 12 13 14 15 11 C 0.000000 12 C 2.698401 0.000000 13 C 6.138445 6.812253 0.000000 14 C 6.834536 7.843056 1.397838 0.000000 15 C 6.467922 6.617822 1.398198 2.398338 0.000000 16 C 7.722147 8.589363 2.424600 1.388003 2.772190 17 C 7.399332 7.484970 2.426540 2.774861 1.388357 18 C 7.980450 8.429909 2.802045 2.404633 2.403102 19 H 6.922732 8.247419 2.148396 1.083545 3.382726 20 H 6.253950 6.022070 2.153366 3.386195 1.085059 21 H 8.413418 9.470741 3.403005 2.145121 3.855025 22 H 7.875877 7.617071 3.404856 3.857580 2.145990 23 H 8.831534 9.211415 3.884969 3.386412 3.385195 24 H 3.290031 1.091487 7.008977 8.148368 6.820970 25 H 3.576550 1.089905 7.067212 8.107953 6.664611 26 C 1.530745 2.447214 7.479160 8.276538 7.720383 27 C 2.452840 1.531198 7.845746 8.740064 7.814822 28 H 6.359660 6.518986 6.555687 6.633545 6.078482 29 H 3.665643 2.706592 7.125688 7.861889 6.749285 30 H 3.749763 4.563830 3.042496 3.608812 3.149038 31 H 2.179349 3.425785 8.295929 8.983267 8.617011 32 H 2.162557 2.738622 7.571135 8.456862 7.861676 33 H 2.742109 2.166636 8.101742 8.887825 8.027015 34 H 1.091000 3.270190 6.382091 6.909512 6.697298 35 H 1.089195 3.579514 5.839928 6.463003 6.391329 36 H 5.581410 5.113786 7.696677 8.127342 7.177448 37 H 5.633481 6.301414 4.231163 4.173459 4.012764 38 H 3.429675 2.183045 8.800895 9.749259 8.733531 39 O 5.962881 6.162087 2.858356 4.094444 3.227187 40 H 6.891090 6.956050 3.033649 4.207560 3.244027 41 O 6.321551 7.554327 2.781365 3.099647 4.050250 42 H 6.208456 7.606312 3.659083 3.972084 4.907869 16 17 18 19 20 16 C 0.000000 17 C 2.403917 0.000000 18 C 1.388709 1.388376 0.000000 19 H 2.141484 3.858353 3.383910 0.000000 20 H 3.857187 2.138518 3.381322 4.285854 0.000000 21 H 1.082842 3.385653 2.146060 2.464302 4.940024 22 H 3.386043 1.082722 2.146372 4.941073 2.459366 23 H 2.146589 2.145993 1.082932 4.277552 4.274254 24 H 8.986467 7.800505 8.832397 8.539568 6.111316 25 H 8.709314 7.381519 8.381787 8.631026 6.024034 26 C 9.185373 8.686805 9.375072 8.376755 7.359548 27 C 9.510480 8.666173 9.478673 9.015866 7.334178 28 H 6.274310 5.683008 5.791010 7.270722 6.331617 29 H 8.223516 7.164921 7.900723 8.382120 6.407716 30 H 4.179812 3.789827 4.261425 4.094843 3.339560 31 H 9.879973 9.547733 10.143520 9.001159 8.328930 32 H 9.473703 8.945610 9.697606 8.519474 7.425806 33 H 9.536004 8.737629 9.468519 9.188456 7.632579 34 H 7.660612 7.469700 7.921566 6.996566 6.608191 35 H 7.474510 7.412985 7.905396 6.400240 6.264111 36 H 8.086083 7.128464 7.602309 8.737710 7.083727 37 H 3.922586 3.751303 3.705571 4.793129 4.530090 38 H 10.540659 9.607018 10.477142 10.026973 8.176997 39 O 5.232659 4.585509 5.433026 4.395486 2.834721 40 H 5.227969 4.488451 5.343550 4.576941 2.863912 41 O 4.463986 5.172059 5.339364 2.667731 4.395457 42 H 5.343803 6.074229 6.255370 3.427313 5.162906 21 22 23 24 25 21 H 0.000000 22 H 4.281162 0.000000 23 H 2.472847 2.473098 0.000000 24 H 9.915994 7.925655 9.665744 0.000000 25 H 9.609548 7.364402 9.075409 1.751820 0.000000 26 C 9.912175 9.072481 10.222842 2.847062 3.416511 27 C 10.302356 8.873182 10.249294 2.164299 2.214362 28 H 6.674012 5.647953 5.843746 7.470309 6.113357 29 H 8.970747 7.169090 8.437577 3.749037 2.228504 30 H 4.961483 4.364326 5.082993 5.150543 4.774971 31 H 10.533273 9.968576 10.969536 3.859081 4.302016 32 H 10.240327 9.352704 10.606333 2.704941 3.800795 33 H 10.271829 8.913397 10.159268 3.053161 2.465448 34 H 8.264228 7.942622 8.690525 4.075680 3.938365 35 H 8.119668 8.014957 8.815811 3.964159 4.515683 36 H 8.662646 7.001888 7.843048 6.129223 4.529293 37 H 4.394918 4.115822 4.044930 7.080520 6.198626 38 H 11.354605 9.764579 11.248709 2.425796 2.690493 39 O 6.177719 5.181314 6.478348 5.903344 6.594682 40 H 6.168288 5.025737 6.342293 6.671872 7.304342 41 O 5.045327 6.132113 6.382518 7.532711 8.154875 42 H 5.869559 7.021161 7.299240 7.531551 8.311503 26 27 28 29 30 26 C 0.000000 27 C 1.527195 0.000000 28 H 7.400594 6.974176 0.000000 29 H 3.954758 2.976885 4.272287 0.000000 30 H 5.155627 5.357698 4.277085 4.290954 0.000000 31 H 1.091067 2.187087 7.845685 4.518628 5.892419 32 H 1.093644 2.152715 8.267465 4.797181 5.601324 33 H 2.149432 1.093324 6.316351 2.343198 5.359782 34 H 2.171286 2.843422 5.685164 3.369022 3.697523 35 H 2.197244 3.413106 6.950088 4.689139 3.844603 36 H 6.163517 5.355514 2.473900 2.450218 4.937628 37 H 6.991154 6.964216 2.479405 4.940722 2.456091 38 H 2.186280 1.091358 7.902128 3.740285 6.407996 39 O 6.899365 7.304152 8.418947 7.513978 4.410542 40 H 7.826365 8.164772 8.887459 8.227977 5.057988 41 O 7.524954 8.335597 8.736323 8.545635 4.668168 42 H 7.319751 8.264870 9.285451 8.787327 5.135999 31 32 33 34 35 31 H 0.000000 32 H 1.760772 0.000000 33 H 2.474629 3.048802 0.000000 34 H 2.442165 3.058207 2.696937 0.000000 35 H 2.661654 2.441091 3.796806 1.764654 0.000000 36 H 6.558506 7.093651 4.543181 4.951545 6.468034 37 H 7.563399 7.658977 6.619429 5.172775 5.881112 38 H 2.593414 2.477582 1.762325 3.858508 4.292232 39 O 7.836603 6.587322 7.920132 6.652405 5.587740 40 H 8.778390 7.511768 8.768908 7.554673 6.537882 41 O 8.213988 7.328695 8.810480 6.785395 5.599517 42 H 7.943013 7.036974 8.798185 6.734174 5.374380 36 37 38 39 40 36 H 0.000000 37 H 4.282924 0.000000 38 H 6.097019 8.013856 0.000000 39 O 8.839710 6.432683 8.031014 0.000000 40 H 9.432446 6.866447 8.874790 0.959856 0.000000 41 O 9.595789 6.403099 9.198889 2.746186 3.094875 42 H 9.996706 7.016324 9.081541 3.171878 3.629690 41 42 41 O 0.000000 42 H 0.960223 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3417922 0.1721885 0.1274282 Leave Link 202 at Thu Mar 1 21:20:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1930.9078182847 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028877879 Hartrees. Nuclear repulsion after empirical dispersion term = 1930.9049304968 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3705 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 224 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 419.109 Ang**2 GePol: Cavity volume = 523.111 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158517418 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1930.8890787550 Hartrees. Leave Link 301 at Thu Mar 1 21:20:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43112 LenP2D= 92406. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.51D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 21:20:55 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 21:20:55 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000125 0.000025 0.000088 Rot= 1.000000 -0.000001 0.000002 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46524952461 Leave Link 401 at Thu Mar 1 21:21:03 2018, MaxMem= 3087007744 cpu: 92.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1967. Iteration 1 A*A^-1 deviation from orthogonality is 8.43D-15 for 1457 1122. Iteration 1 A^-1*A deviation from unit magnitude is 2.53D-14 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 6.23D-14 for 2546 2545. E= -1479.02852123769 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02852123769 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=2.77D-04 OVMax= 8.50D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.79D-06 CP: 1.00D+00 E= -1479.02854689064 Delta-E= -0.000025652956 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02854689064 IErMin= 2 ErrMin= 3.96D-05 ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-07 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=6.79D-05 DE=-2.57D-05 OVMax= 2.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.12D+00 E= -1479.02854817958 Delta-E= -0.000001288937 Rises=F Damp=F DIIS: error= 9.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02854817958 IErMin= 3 ErrMin= 9.32D-06 ErrMax= 9.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 5.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.322D+00 0.723D+00 Coeff: -0.455D-01 0.322D+00 0.723D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.67D-07 MaxDP=4.44D-05 DE=-1.29D-06 OVMax= 9.95D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.15D+00 9.11D-01 E= -1479.02854827156 Delta-E= -0.000000091979 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02854827156 IErMin= 4 ErrMin= 4.83D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-02-0.102D+00 0.357D+00 0.742D+00 Coeff: 0.353D-02-0.102D+00 0.357D+00 0.742D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=1.76D-05 DE=-9.20D-08 OVMax= 2.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.15D+00 1.08D+00 8.79D-01 E= -1479.02854830599 Delta-E= -0.000000034436 Rises=F Damp=F DIIS: error= 8.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02854830599 IErMin= 5 ErrMin= 8.71D-07 ErrMax= 8.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-10 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.462D-01 0.844D-01 0.228D+00 0.731D+00 Coeff: 0.294D-02-0.462D-01 0.844D-01 0.228D+00 0.731D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=3.34D-06 DE=-3.44D-08 OVMax= 7.54D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.96D-08 CP: 1.00D+00 1.15D+00 1.09D+00 9.14D-01 9.82D-01 E= -1479.02854830688 Delta-E= -0.000000000889 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02854830688 IErMin= 6 ErrMin= 3.52D-07 ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 8.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D-03-0.582D-02-0.109D-01-0.415D-02 0.305D+00 0.715D+00 Coeff: 0.767D-03-0.582D-02-0.109D-01-0.415D-02 0.305D+00 0.715D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=1.93D-06 DE=-8.89D-10 OVMax= 5.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.15D+00 1.10D+00 9.25D-01 1.07D+00 CP: 9.31D-01 E= -1479.02854830728 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02854830728 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-04 0.391D-02-0.147D-01-0.312D-01 0.177D-01 0.265D+00 Coeff-Com: 0.760D+00 Coeff: -0.940D-04 0.391D-02-0.147D-01-0.312D-01 0.177D-01 0.265D+00 Coeff: 0.760D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.08D-09 MaxDP=6.07D-07 DE=-3.96D-10 OVMax= 1.33D-06 Error on total polarization charges = 0.00899 SCF Done: E(RM062X) = -1479.02854831 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0035 KE= 1.473797973763D+03 PE=-7.341484070110D+03 EE= 2.457768469285D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.95 (included in total energy above) Leave Link 502 at Thu Mar 1 21:33:40 2018, MaxMem= 3087007744 cpu: 9007.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 21:33:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56071505D+02 Leave Link 801 at Thu Mar 1 21:33:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 21:33:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 21:33:41 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 21:33:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 21:33:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43112 LenP2D= 92406. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Thu Mar 1 21:34:03 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 21:34:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 21:38:06 2018, MaxMem= 3087007744 cpu: 2915.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.62010404D-01-4.69702881D-02 3.41766744D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000142976 -0.000248656 0.000009351 2 6 -0.000019121 -0.000030149 0.000009166 3 6 0.000002332 0.000052968 -0.000019963 4 6 -0.000003400 -0.000085209 0.000036273 5 6 0.000043179 0.000069719 -0.000013979 6 6 0.000038165 -0.000066885 0.000043169 7 6 0.000058346 0.000007908 0.000012405 8 8 -0.000153072 0.000031809 -0.000151962 9 14 -0.000183591 0.000125471 -0.000121304 10 1 -0.000016241 -0.000006911 -0.000003352 11 6 0.000117649 -0.000097783 0.000080813 12 6 -0.000089482 0.000048366 -0.000006364 13 6 -0.000006958 0.000019042 -0.000028741 14 6 -0.000030762 0.000045743 -0.000027102 15 6 0.000074293 -0.000051173 -0.000012385 16 6 0.000033791 0.000011363 -0.000008647 17 6 0.000140153 -0.000087019 0.000006133 18 6 0.000117086 -0.000061540 0.000008495 19 1 -0.000006665 0.000010268 -0.000002076 20 1 0.000007441 -0.000006377 -0.000001305 21 1 0.000001515 0.000003067 -0.000000525 22 1 0.000015974 -0.000014055 0.000000276 23 1 0.000014114 -0.000008189 0.000000588 24 1 -0.000010552 -0.000004398 -0.000002110 25 1 -0.000017966 0.000008126 -0.000008460 26 6 0.000160980 -0.000035796 0.000125281 27 6 0.000042792 0.000107018 0.000090818 28 1 0.000007216 0.000001696 0.000001098 29 1 -0.000002259 0.000008878 -0.000002673 30 1 0.000000280 -0.000011824 0.000005532 31 1 0.000019786 0.000006931 0.000018259 32 1 0.000014686 -0.000011200 0.000009682 33 1 0.000003443 0.000018796 0.000007566 34 1 0.000010517 -0.000003041 0.000009579 35 1 0.000018373 -0.000014401 0.000007606 36 1 0.000002760 0.000011243 -0.000004311 37 1 0.000005624 -0.000009424 0.000005285 38 1 0.000002972 0.000012872 0.000007736 39 8 -0.000100615 0.000092062 -0.000037260 40 1 -0.000002601 0.000004482 0.000001941 41 8 -0.000154264 0.000145545 -0.000041749 42 1 -0.000012945 0.000010654 -0.000002783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248656 RMS 0.000060552 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 21:38:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 300 Point Number: 115 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.034096 -0.412993 -1.081346 2 6 2.046692 -0.517081 0.748596 3 6 3.197201 -0.606723 1.531309 4 6 0.804123 -0.519925 1.383871 5 6 3.106576 -0.698187 2.913118 6 6 0.711592 -0.622387 2.765107 7 6 1.863859 -0.708389 3.533070 8 8 -1.155788 -0.450430 -1.827887 9 14 -2.376697 0.594510 -1.579851 10 1 -0.239298 -0.132088 -1.789691 11 6 2.203748 -2.212219 -1.571686 12 6 3.792383 -0.031141 -1.549248 13 6 -2.707987 1.015897 0.198805 14 6 -3.633806 0.289506 0.953236 15 6 -2.020068 2.059159 0.825964 16 6 -3.867223 0.596426 2.286603 17 6 -2.249515 2.370031 2.159473 18 6 -3.176482 1.639042 2.890209 19 1 -4.185307 -0.517392 0.485440 20 1 -1.292084 2.636913 0.265970 21 1 -4.592162 0.026550 2.854275 22 1 -1.707412 3.181761 2.627987 23 1 -3.361338 1.882575 3.929085 24 1 3.753796 0.545579 -2.475126 25 1 4.275407 0.600267 -0.803658 26 6 3.461970 -2.286274 -2.440347 27 6 4.496551 -1.369000 -1.791829 28 1 1.795769 -0.779838 4.611122 29 1 4.176102 -0.605783 1.067656 30 1 -0.102843 -0.438770 0.793741 31 1 3.820735 -3.312486 -2.533104 32 1 3.239291 -1.925209 -3.448366 33 1 4.815225 -1.805065 -0.841224 34 1 2.320863 -2.816284 -0.670758 35 1 1.308773 -2.551108 -2.091799 36 1 4.009595 -0.764054 3.507081 37 1 -0.262537 -0.623581 3.237657 38 1 5.385812 -1.248057 -2.412835 39 8 -1.977723 1.957462 -2.399343 40 1 -2.550977 2.721535 -2.305027 41 8 -3.740002 -0.129567 -2.116114 42 1 -3.665045 -0.681653 -2.898170 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.79762 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. Point Number116 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 21:38:07 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.032551 -0.415569 -1.081234 2 6 0 2.046137 -0.517908 0.748810 3 6 0 3.197291 -0.605243 1.530859 4 6 0 0.803983 -0.522269 1.384849 5 6 0 3.107721 -0.696225 2.912748 6 6 0 0.712519 -0.624211 2.766214 7 6 0 1.865402 -0.708127 3.533476 8 8 0 -1.159009 -0.449876 -1.830937 9 14 0 -2.378773 0.595964 -1.581236 10 1 0 -0.241939 -0.133498 -1.790711 11 6 0 2.206980 -2.214950 -1.569514 12 6 0 3.789897 -0.029769 -1.549488 13 6 0 -2.708194 1.016340 0.198005 14 6 0 -3.634595 0.290737 0.952476 15 6 0 -2.018015 2.057829 0.825632 16 6 0 -3.866346 0.596664 2.286364 17 6 0 -2.245757 2.367675 2.159670 18 6 0 -3.173289 1.637453 2.890462 19 1 0 -4.187834 -0.514756 0.484309 20 1 0 -1.289573 2.634964 0.265592 21 1 0 -4.591752 0.027417 2.854072 22 1 0 -1.701849 3.177970 2.628579 23 1 0 -3.356788 1.880190 3.929764 24 1 0 3.749954 0.545128 -2.476447 25 1 0 4.270944 0.604356 -0.804915 26 6 0 3.466101 -2.287211 -2.437052 27 6 0 4.497838 -1.366098 -1.789464 28 1 0 1.798094 -0.779234 4.611600 29 1 0 4.175883 -0.602881 1.066586 30 1 0 -0.103470 -0.442686 0.795212 31 1 0 3.827595 -3.312649 -2.527708 32 1 0 3.243238 -1.928524 -3.445874 33 1 0 4.817263 -1.799789 -0.838036 34 1 0 2.324688 -2.817638 -0.667744 35 1 0 1.313291 -2.556605 -2.090025 36 1 0 4.011221 -0.760360 3.506169 37 1 0 -0.261288 -0.626646 3.239417 38 1 0 5.387071 -1.243756 -2.410246 39 8 0 -1.979643 1.959272 -2.400074 40 1 0 -2.552226 2.723675 -2.304354 41 8 0 -3.743104 -0.126603 -2.116962 42 1 0 -3.669215 -0.678382 -2.899334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832953 0.000000 3 C 2.866291 1.394412 0.000000 4 C 2.757231 1.395533 2.399193 0.000000 5 C 4.145678 2.416895 1.387774 2.769827 0.000000 6 C 4.072943 2.420693 2.774986 1.388138 2.400760 7 C 4.626994 2.797001 2.407278 2.403695 1.388813 8 O 3.278610 4.114934 5.504831 3.768270 6.384999 9 Si 4.553348 5.123441 6.497732 4.491997 7.208831 10 H 2.399213 3.439800 4.804547 3.365899 5.801672 11 C 1.872596 2.877576 3.631004 3.682639 4.817523 12 C 1.859131 2.925944 3.189183 4.215278 4.563011 13 C 5.114829 5.026030 6.267439 4.013889 6.642859 14 C 6.062292 5.741612 6.914620 4.533090 7.090528 15 C 5.114774 4.812240 5.898195 3.864363 6.181749 16 C 6.867482 6.209976 7.204882 4.886380 7.120500 17 C 6.045976 5.360735 6.233812 4.272358 6.214043 18 C 6.862218 6.039427 6.889303 4.769693 6.700570 19 H 6.415134 6.239580 7.459458 5.072402 7.691252 20 H 4.707037 4.615308 5.677305 3.950169 6.118860 21 H 7.717788 6.985061 7.925928 5.619139 7.733626 22 H 6.373537 5.589316 6.286435 4.638732 6.182402 23 H 7.708799 6.712745 7.408648 5.436950 7.032930 24 H 2.412267 3.799384 4.205626 4.972694 5.567480 25 H 2.475278 2.936546 2.841074 4.252548 4.106777 26 C 2.719624 3.911067 4.318055 4.980845 5.592855 27 C 2.735460 3.629477 3.646214 4.942962 4.948935 28 H 5.709254 3.879558 3.388065 3.386180 2.146651 29 H 3.040081 2.154999 1.083143 3.387846 2.134946 30 H 2.843302 2.151423 3.385649 1.085115 3.854865 31 H 3.702371 4.660444 4.919279 5.677724 6.079675 32 H 3.057175 4.584567 5.149860 5.591368 6.478348 33 H 3.119268 3.440994 3.108524 4.762320 4.267174 34 H 2.454843 2.715322 3.238825 3.434298 4.234791 35 H 2.473667 3.571041 4.524166 4.058653 5.631050 36 H 5.007821 3.394608 2.142053 3.852669 1.082855 37 H 4.896353 3.396934 3.857641 2.141290 3.385524 38 H 3.702023 4.654925 4.553586 5.993995 5.816312 39 O 4.845297 5.679683 6.987819 5.313404 7.820423 40 H 5.689556 6.401141 7.671212 5.950672 8.423114 41 O 5.874897 6.471559 7.855239 5.752845 8.517995 42 H 5.990384 6.782327 8.171956 6.195813 8.927904 6 7 8 9 10 6 C 0.000000 7 C 1.387397 0.000000 8 O 4.966569 6.163658 0.000000 9 Si 5.472224 6.773031 1.626024 0.000000 10 H 4.681597 5.754828 0.970944 2.267610 0.000000 11 C 4.854111 5.331763 3.809686 5.378708 3.221579 12 C 5.333750 5.477259 4.974673 6.200406 4.040377 13 C 4.581308 5.917511 2.943870 1.857669 3.370391 14 C 4.798352 6.157049 3.797950 2.844284 4.383511 15 C 4.291272 5.483051 3.752844 2.839051 3.847286 16 C 4.763066 6.009217 5.037567 4.143815 5.503817 17 C 4.250962 5.315028 5.004455 4.141381 5.086912 18 C 4.497786 5.594964 5.541289 4.659618 5.800213 19 H 5.406711 6.780595 3.812919 2.961904 4.570685 20 H 4.569870 5.639964 3.732120 2.958826 3.604206 21 H 5.344870 6.534328 5.827593 4.989236 6.365593 22 H 4.506074 5.352183 5.774359 4.984729 5.712030 23 H 4.917839 5.841891 6.591291 5.742549 6.817702 24 H 6.170806 6.421943 5.050211 6.193971 4.106820 25 H 5.188904 5.131362 5.625701 6.694884 4.677855 26 C 6.117332 6.379886 5.013463 6.573254 4.336565 27 C 5.969358 5.974642 5.730716 7.154078 4.897427 28 H 2.146615 1.082561 7.096423 7.595302 6.750429 29 H 3.857989 3.381560 6.072901 7.170196 5.282198 30 H 2.140943 3.383046 2.830349 3.450116 2.608020 31 H 6.704998 6.882710 5.791993 7.395408 5.216442 32 H 6.833432 7.217972 4.916727 6.438705 4.255366 33 H 5.587622 5.386588 6.206766 7.620689 5.411066 34 H 4.382040 4.723477 4.369835 5.883000 3.879850 35 H 5.261000 5.945205 3.258481 4.881484 2.894784 36 H 3.383416 2.146629 7.437229 8.279693 6.821969 37 H 1.082695 2.148469 5.152246 5.405294 5.054281 38 H 7.002214 6.929422 6.619441 8.023724 5.770809 39 O 6.372806 7.556878 2.607941 1.639637 2.787585 40 H 6.897648 8.085354 3.498085 2.253916 3.710080 41 O 6.629147 7.982540 2.619897 1.634168 3.516340 42 H 7.162469 8.486101 2.737667 2.242004 3.643099 11 12 13 14 15 11 C 0.000000 12 C 2.698340 0.000000 13 C 6.142011 6.809792 0.000000 14 C 6.838341 7.841278 1.397837 0.000000 15 C 6.468689 6.612949 1.398199 2.398340 0.000000 16 C 7.723875 8.586281 2.424600 1.388004 2.772195 17 C 7.398252 7.478951 2.426538 2.774863 1.388355 18 C 7.979956 8.424889 2.802039 2.404629 2.403102 19 H 6.928383 8.247165 2.148385 1.083546 3.382721 20 H 6.254211 6.016339 2.153369 3.386199 1.085062 21 H 8.415407 9.468191 3.403006 2.145122 3.855030 22 H 7.873151 7.609540 3.404859 3.857583 2.145995 23 H 8.829934 9.205718 3.884963 3.386411 3.385189 24 H 3.289578 1.091492 7.005884 8.145784 6.816264 25 H 3.576736 1.089912 7.062857 8.104587 6.657497 26 C 1.530761 2.447174 7.481905 8.279771 7.720104 27 C 2.452949 1.531191 7.845569 8.740699 7.811424 28 H 6.358824 6.518280 6.558243 6.636877 6.078254 29 H 3.663929 2.705787 7.125085 7.862261 6.745503 30 H 3.751137 4.563597 3.044668 3.609916 3.149441 31 H 2.179329 3.425732 8.299771 8.987790 8.617313 32 H 2.162544 2.738683 7.574274 8.460213 7.862414 33 H 2.742443 2.166706 8.101634 8.888765 8.023094 34 H 1.090999 3.270554 6.385830 6.913767 6.697718 35 H 1.089192 3.579198 5.845799 6.468829 6.394658 36 H 5.579756 5.112965 7.697477 8.129247 7.174897 37 H 5.633904 6.300950 4.235202 4.177426 4.014829 38 H 3.429727 2.183033 8.800246 9.749514 8.729643 39 O 5.970073 6.161767 2.858308 4.094200 3.227440 40 H 6.897828 6.955127 3.033334 4.206858 3.244309 41 O 6.329643 7.554965 2.781444 3.099580 4.050498 42 H 6.217647 7.607965 3.659119 3.972006 4.908022 16 17 18 19 20 16 C 0.000000 17 C 2.403922 0.000000 18 C 1.388706 1.388379 0.000000 19 H 2.141497 3.858355 3.383915 0.000000 20 H 3.857194 2.138520 3.381325 4.285847 0.000000 21 H 1.082842 3.385660 2.146061 2.464321 4.940032 22 H 3.386045 1.082723 2.146372 4.941076 2.459377 23 H 2.146591 2.145988 1.082931 4.277565 4.274251 24 H 8.983042 7.795115 8.827694 8.538026 6.105983 25 H 8.704685 7.373293 8.374945 8.629335 6.015705 26 C 9.186520 8.684650 9.373735 8.382044 7.358568 27 C 9.509174 8.660994 9.474663 9.018632 7.329795 28 H 6.275803 5.680469 5.789417 7.275700 6.330737 29 H 8.222178 7.159365 7.896579 8.384424 6.402847 30 H 4.178877 3.788043 4.259207 4.096814 3.340549 31 H 9.882041 9.545848 10.142607 9.008194 8.328388 32 H 9.475300 8.944748 9.697277 8.524430 7.426088 33 H 9.534669 8.731567 9.463893 9.191935 7.627482 34 H 7.662448 7.467980 7.920633 7.003102 6.607940 35 H 7.478270 7.414531 7.907261 6.407708 6.267074 36 H 8.086129 7.123723 7.599065 8.741650 7.080112 37 H 3.924441 3.750990 3.705087 4.798010 4.532010 38 H 10.539023 9.601387 10.472757 10.029391 8.172034 39 O 5.232500 4.585726 5.433060 4.395064 2.835230 40 H 5.227406 4.488671 5.343380 4.575946 2.864748 41 O 4.464032 5.172336 5.339558 2.667406 4.395751 42 H 5.343787 6.074391 6.255460 3.427065 5.163111 21 22 23 24 25 21 H 0.000000 22 H 4.281164 0.000000 23 H 2.472855 2.473083 0.000000 24 H 9.912946 7.919299 9.660627 0.000000 25 H 9.605645 7.354361 9.067923 1.751844 0.000000 26 C 9.913752 9.068436 10.220342 2.846800 3.416548 27 C 10.301697 8.865878 10.244175 2.164269 2.214386 28 H 6.676056 5.642822 5.840398 7.470214 6.112932 29 H 8.970162 7.161172 8.432352 3.748656 2.229120 30 H 4.960300 4.361789 5.079887 5.150573 4.774117 31 H 10.535891 9.964446 10.967219 3.858899 4.302035 32 H 10.242172 9.350355 10.605031 2.704718 3.800831 33 H 10.271315 8.904736 10.153289 3.053223 2.465659 34 H 8.266479 7.938896 8.688259 4.075657 3.939133 35 H 8.123472 8.015089 8.816612 3.963255 4.515627 36 H 8.663542 6.994267 7.838335 6.128968 4.529387 37 H 4.396499 4.113811 4.042638 7.080552 6.197831 38 H 11.353670 9.756751 11.243213 2.425827 2.690417 39 O 6.177478 5.181674 6.478398 5.902026 6.591674 40 H 6.167562 5.026266 6.342161 6.670318 7.300374 41 O 5.045305 6.132462 6.382739 7.531691 8.153571 42 H 5.869489 7.021382 7.299348 7.531260 8.311326 26 27 28 29 30 26 C 0.000000 27 C 1.527187 0.000000 28 H 7.398631 6.971847 0.000000 29 H 3.951739 2.973749 4.272248 0.000000 30 H 5.156708 5.357731 4.277152 4.290940 0.000000 31 H 1.091064 2.187074 7.842626 4.514765 5.893366 32 H 1.093639 2.152681 8.266329 4.794732 5.603122 33 H 2.149434 1.093314 6.313117 2.339134 5.359369 34 H 2.171318 2.843907 5.683650 3.367488 3.698187 35 H 2.197178 3.413061 6.950242 4.687821 3.847136 36 H 6.160381 5.352331 2.473917 2.450199 4.937700 37 H 6.990937 6.963169 2.479360 4.940673 2.456193 38 H 2.186239 1.091362 7.899548 3.737119 6.408019 39 O 6.905803 7.306757 8.422250 7.514843 4.415799 40 H 7.832422 8.166686 8.889661 8.227798 5.062564 41 O 7.532816 8.340068 8.740958 8.548226 4.672002 42 H 7.329036 8.270764 9.290629 8.790893 5.140016 31 32 33 34 35 31 H 0.000000 32 H 1.760768 0.000000 33 H 2.474505 3.048760 0.000000 34 H 2.441973 3.058147 2.697766 0.000000 35 H 2.661746 2.440801 3.797112 1.764637 0.000000 36 H 6.554050 7.091213 4.538968 4.949579 6.467048 37 H 7.562626 7.659615 6.617671 5.172391 5.882771 38 H 2.593469 2.477387 1.762299 3.858964 4.292062 39 O 7.844326 6.594478 7.922653 6.659362 5.597561 40 H 8.785739 7.518871 8.770471 7.561013 6.547481 41 O 8.224055 7.336341 8.815615 6.794115 5.610059 42 H 7.954850 7.045820 8.804931 6.744130 5.385914 36 37 38 39 40 36 H 0.000000 37 H 4.282916 0.000000 38 H 6.093488 8.012707 0.000000 39 O 8.841411 6.437669 8.032930 0.000000 40 H 9.432894 6.870694 8.876043 0.959856 0.000000 41 O 9.599521 6.408110 9.202941 2.746056 3.094736 42 H 10.001314 7.021460 9.087088 3.171929 3.629828 41 42 41 O 0.000000 42 H 0.960221 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3417025 0.1721553 0.1273971 Leave Link 202 at Thu Mar 1 21:38:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1930.7608105838 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028876441 Hartrees. Nuclear repulsion after empirical dispersion term = 1930.7579229398 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3703 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 224 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 419.145 Ang**2 GePol: Cavity volume = 523.178 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158558897 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1930.7420670501 Hartrees. Leave Link 301 at Thu Mar 1 21:38:08 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43112 LenP2D= 92397. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.51D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 21:38:10 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 21:38:11 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000123 0.000028 0.000085 Rot= 1.000000 0.000001 0.000002 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46529797779 Leave Link 401 at Thu Mar 1 21:38:19 2018, MaxMem= 3087007744 cpu: 92.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 5.87D-15 for 1966 317. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-14 for 2860 933. E= -1479.02854080853 DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02854080853 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=2.83D-04 OVMax= 8.67D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.87D-06 CP: 1.00D+00 E= -1479.02856699210 Delta-E= -0.000026183575 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02856699210 IErMin= 2 ErrMin= 3.94D-05 ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=6.95D-05 DE=-2.62D-05 OVMax= 2.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.12D+00 E= -1479.02856831691 Delta-E= -0.000001324808 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02856831691 IErMin= 3 ErrMin= 9.30D-06 ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 5.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.321D+00 0.724D+00 Coeff: -0.455D-01 0.321D+00 0.724D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.76D-07 MaxDP=4.46D-05 DE=-1.32D-06 OVMax= 1.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.21D-07 CP: 1.00D+00 1.15D+00 9.13D-01 E= -1479.02856841199 Delta-E= -0.000000095074 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02856841199 IErMin= 4 ErrMin= 4.90D-06 ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-02-0.103D+00 0.357D+00 0.742D+00 Coeff: 0.355D-02-0.103D+00 0.357D+00 0.742D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=1.78D-05 DE=-9.51D-08 OVMax= 2.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.15D+00 1.08D+00 8.80D-01 E= -1479.02856844745 Delta-E= -0.000000035459 Rises=F Damp=F DIIS: error= 8.59D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02856844745 IErMin= 5 ErrMin= 8.59D-07 ErrMax= 8.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-10 BMatP= 3.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-02-0.465D-01 0.845D-01 0.228D+00 0.731D+00 Coeff: 0.296D-02-0.465D-01 0.845D-01 0.228D+00 0.731D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=3.32D-06 DE=-3.55D-08 OVMax= 7.68D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 1.15D+00 1.09D+00 9.14D-01 9.79D-01 E= -1479.02856844840 Delta-E= -0.000000000955 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02856844840 IErMin= 6 ErrMin= 3.59D-07 ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 8.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-03-0.597D-02-0.105D-01-0.336D-02 0.306D+00 0.713D+00 Coeff: 0.778D-03-0.597D-02-0.105D-01-0.336D-02 0.306D+00 0.713D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=1.95D-06 DE=-9.55D-10 OVMax= 5.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.15D+00 1.10D+00 9.26D-01 1.07D+00 CP: 9.30D-01 E= -1479.02856844863 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02856844863 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.948D-04 0.393D-02-0.146D-01-0.312D-01 0.174D-01 0.264D+00 Coeff-Com: 0.761D+00 Coeff: -0.948D-04 0.393D-02-0.146D-01-0.312D-01 0.174D-01 0.264D+00 Coeff: 0.761D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=6.19D-07 DE=-2.33D-10 OVMax= 1.34D-06 Error on total polarization charges = 0.00899 SCF Done: E(RM062X) = -1479.02856845 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0035 KE= 1.473797673336D+03 PE=-7.341189175686D+03 EE= 2.457620866851D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.95 (included in total energy above) Leave Link 502 at Thu Mar 1 21:50:52 2018, MaxMem= 3087007744 cpu: 8970.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 21:50:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56245181D+02 Leave Link 801 at Thu Mar 1 21:50:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 21:50:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 21:50:53 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 21:50:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 21:50:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43112 LenP2D= 92397. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Thu Mar 1 21:51:15 2018, MaxMem= 3087007744 cpu: 263.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 21:51:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 21:55:19 2018, MaxMem= 3087007744 cpu: 2921.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.65607614D-01-4.72280177D-02 3.44491733D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000141360 -0.000250443 0.000011469 2 6 -0.000019599 -0.000030479 0.000010089 3 6 0.000000078 0.000055675 -0.000017688 4 6 -0.000004944 -0.000087056 0.000034926 5 6 0.000038839 0.000074745 -0.000011269 6 6 0.000034576 -0.000066782 0.000042071 7 6 0.000053069 0.000011670 0.000012758 8 8 -0.000147159 0.000027522 -0.000144961 9 14 -0.000172310 0.000121157 -0.000116396 10 1 -0.000015907 -0.000007064 -0.000003177 11 6 0.000115791 -0.000097083 0.000080030 12 6 -0.000089989 0.000046975 -0.000008122 13 6 -0.000004996 0.000018404 -0.000027524 14 6 -0.000028316 0.000044427 -0.000026192 15 6 0.000073392 -0.000049671 -0.000011618 16 6 0.000033817 0.000010964 -0.000008504 17 6 0.000136759 -0.000084526 0.000006145 18 6 0.000114111 -0.000059766 0.000008118 19 1 -0.000006313 0.000009959 -0.000002003 20 1 0.000007353 -0.000006189 -0.000001218 21 1 0.000001524 0.000002965 -0.000000535 22 1 0.000015535 -0.000013618 0.000000287 23 1 0.000013714 -0.000007976 0.000000535 24 1 -0.000010669 -0.000004171 -0.000001964 25 1 -0.000017801 0.000007636 -0.000008413 26 6 0.000154088 -0.000033130 0.000117354 27 6 0.000039253 0.000105955 0.000080994 28 1 0.000006611 0.000002175 0.000001128 29 1 -0.000002543 0.000009173 -0.000002241 30 1 0.000000584 -0.000012135 0.000005238 31 1 0.000019111 0.000007271 0.000016994 32 1 0.000013648 -0.000010690 0.000009105 33 1 0.000003472 0.000018492 0.000006423 34 1 0.000010714 -0.000002948 0.000009227 35 1 0.000017925 -0.000014157 0.000007927 36 1 0.000001984 0.000011926 -0.000004143 37 1 0.000005402 -0.000009511 0.000005045 38 1 0.000002264 0.000012776 0.000006691 39 8 -0.000090190 0.000088405 -0.000034371 40 1 -0.000001963 0.000004329 0.000001973 41 8 -0.000147161 0.000144327 -0.000041477 42 1 -0.000012397 0.000010469 -0.000002714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250443 RMS 0.000058836 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 21:55:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 300 Point Number: 116 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.032551 -0.415569 -1.081234 2 6 2.046137 -0.517908 0.748810 3 6 3.197291 -0.605243 1.530859 4 6 0.803983 -0.522269 1.384849 5 6 3.107721 -0.696225 2.912748 6 6 0.712519 -0.624211 2.766214 7 6 1.865402 -0.708127 3.533476 8 8 -1.159009 -0.449876 -1.830937 9 14 -2.378773 0.595964 -1.581236 10 1 -0.241939 -0.133498 -1.790711 11 6 2.206980 -2.214950 -1.569514 12 6 3.789897 -0.029769 -1.549488 13 6 -2.708194 1.016340 0.198005 14 6 -3.634595 0.290737 0.952476 15 6 -2.018015 2.057829 0.825632 16 6 -3.866346 0.596664 2.286364 17 6 -2.245757 2.367675 2.159670 18 6 -3.173289 1.637453 2.890462 19 1 -4.187834 -0.514756 0.484309 20 1 -1.289573 2.634964 0.265592 21 1 -4.591752 0.027417 2.854072 22 1 -1.701849 3.177970 2.628579 23 1 -3.356788 1.880190 3.929764 24 1 3.749954 0.545128 -2.476447 25 1 4.270944 0.604356 -0.804915 26 6 3.466101 -2.287211 -2.437052 27 6 4.497838 -1.366098 -1.789464 28 1 1.798094 -0.779234 4.611600 29 1 4.175883 -0.602881 1.066586 30 1 -0.103470 -0.442686 0.795212 31 1 3.827595 -3.312649 -2.527708 32 1 3.243238 -1.928524 -3.445874 33 1 4.817263 -1.799789 -0.838036 34 1 2.324688 -2.817638 -0.667744 35 1 1.313291 -2.556605 -2.090025 36 1 4.011221 -0.760360 3.506169 37 1 -0.261288 -0.626646 3.239417 38 1 5.387071 -1.243756 -2.410246 39 8 -1.979643 1.959272 -2.400074 40 1 -2.552226 2.723675 -2.304354 41 8 -3.743104 -0.126603 -2.116962 42 1 -3.669215 -0.678382 -2.899334 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.90913 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. Point Number117 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 21:55:19 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.030973 -0.418234 -1.081097 2 6 0 2.045548 -0.518770 0.749047 3 6 0 3.197330 -0.603647 1.530465 4 6 0 0.803794 -0.524730 1.385819 5 6 0 3.108783 -0.694071 2.912435 6 6 0 0.713368 -0.626086 2.767314 7 6 0 1.866851 -0.707755 3.533909 8 8 0 -1.162208 -0.449397 -1.833931 9 14 0 -2.380776 0.597407 -1.582602 10 1 0 -0.244551 -0.135017 -1.791685 11 6 0 2.210246 -2.217742 -1.567309 12 6 0 3.787327 -0.028393 -1.549782 13 6 0 -2.708352 1.016783 0.197215 14 6 0 -3.635341 0.291968 0.951720 15 6 0 -2.015927 2.056497 0.825311 16 6 0 -3.865442 0.596901 2.286122 17 6 0 -2.241982 2.365320 2.159872 18 6 0 -3.170083 1.635864 2.890713 19 1 0 -4.190308 -0.512120 0.483180 20 1 0 -1.287023 2.633014 0.265230 21 1 0 -4.591318 0.028285 2.853861 22 1 0 -1.696279 3.174180 2.629175 23 1 0 -3.352237 1.877803 3.930436 24 1 0 3.745955 0.544744 -2.477773 25 1 0 4.266419 0.608401 -0.806218 26 6 0 3.470162 -2.288101 -2.433876 27 6 0 4.499068 -1.363136 -1.787293 28 1 0 1.800306 -0.778460 4.612107 29 1 0 4.175626 -0.599800 1.065600 30 1 0 -0.104131 -0.446826 0.796645 31 1 0 3.834428 -3.312730 -2.522523 32 1 0 3.246988 -1.931753 -3.443453 33 1 0 4.819348 -1.794475 -0.835095 34 1 0 2.328698 -2.819048 -0.664715 35 1 0 1.317809 -2.562217 -2.088107 36 1 0 4.012752 -0.756348 3.505341 37 1 0 -0.260127 -0.629826 3.241146 38 1 0 5.388200 -1.239326 -2.407936 39 8 0 -1.981400 1.961056 -2.400769 40 1 0 -2.553278 2.725812 -2.303659 41 8 0 -3.746153 -0.123577 -2.117831 42 1 0 -3.673332 -0.675065 -2.900505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832961 0.000000 3 C 2.866185 1.394425 0.000000 4 C 2.757350 1.395516 2.399200 0.000000 5 C 4.145607 2.416909 1.387753 2.769875 0.000000 6 C 4.073028 2.420666 2.774954 1.388157 2.400770 7 C 4.626990 2.796981 2.407239 2.403722 1.388817 8 O 3.280874 4.119015 5.508949 3.773278 6.389775 9 Si 4.554839 5.125893 6.499921 4.495798 7.211694 10 H 2.400658 3.441967 4.806541 3.368595 5.803976 11 C 1.872638 2.877350 3.629855 3.683119 4.816332 12 C 1.859145 2.925556 3.188563 4.214922 4.562338 13 C 5.114153 5.026132 6.267410 4.015497 6.643682 14 C 6.061671 5.742027 6.915379 4.534464 7.092242 15 C 5.112346 4.809718 5.895053 3.863642 6.179350 16 C 6.865593 6.208632 7.203824 4.885731 7.120301 17 C 6.042366 5.356427 6.228726 4.269461 6.209421 18 C 6.858978 6.035891 6.885465 4.767030 6.697255 19 H 6.415615 6.241524 7.462062 5.075034 7.694876 20 H 4.704445 4.612358 5.673289 3.949504 6.115579 21 H 7.716088 6.984089 7.925513 5.618560 7.734132 22 H 6.368984 5.583370 6.279056 4.634461 6.175129 23 H 7.704946 6.708269 7.403666 5.433216 7.028203 24 H 2.412301 3.799318 4.205444 4.972668 5.567315 25 H 2.475228 2.936262 2.841144 4.251915 4.106694 26 C 2.719867 3.910378 4.315996 4.980869 5.590578 27 C 2.735516 3.628462 3.644017 4.942329 4.946513 28 H 5.709251 3.879538 3.388031 3.386200 2.146653 29 H 3.039870 2.154995 1.083133 3.387835 2.134910 30 H 2.843483 2.151408 3.385665 1.085137 3.854934 31 H 3.702468 4.659343 4.916476 5.677396 6.076406 32 H 3.057803 4.584434 5.148416 5.592027 6.476748 33 H 3.119229 3.439607 3.105622 4.761237 4.263907 34 H 2.454775 2.714807 3.237489 3.434227 4.233210 35 H 2.473730 3.571376 4.523567 4.060015 5.630540 36 H 5.007712 3.394627 2.142048 3.852717 1.082855 37 H 4.896498 3.396914 3.857606 2.141311 3.385518 38 H 3.702116 4.653931 4.551374 5.993329 5.813725 39 O 4.847854 5.682181 6.989388 5.317394 7.822391 40 H 5.691664 6.402775 7.671720 5.953839 8.423905 41 O 5.876804 6.474485 7.858275 5.756605 8.521689 42 H 5.992938 6.785959 8.175854 6.199986 8.932397 6 7 8 9 10 6 C 0.000000 7 C 1.387393 0.000000 8 O 4.971968 6.168926 0.000000 9 Si 5.476535 6.776759 1.625999 0.000000 10 H 4.684361 5.757430 0.970934 2.267954 0.000000 11 C 4.854171 5.331080 3.817273 5.385423 3.227091 12 C 5.333271 5.476648 4.975528 6.199855 4.040536 13 C 4.583950 5.919463 2.943773 1.857668 3.369374 14 C 4.801091 6.159648 3.798140 2.844295 4.382470 15 C 4.291466 5.482112 3.752320 2.839032 3.845669 16 C 4.763690 6.009848 5.037564 4.143821 5.502278 17 C 4.248716 5.311711 5.003899 4.141363 5.084900 18 C 4.495869 5.592580 5.540951 4.659608 5.798241 19 H 5.410757 6.784864 3.813441 2.961910 4.570143 20 H 4.569871 5.638432 3.731395 2.958796 3.602727 21 H 5.345595 6.535455 5.827724 4.989248 6.364129 22 H 4.501944 5.346387 5.773634 4.984712 5.709842 23 H 4.914413 5.837912 6.590904 5.742538 6.815557 24 H 6.170767 6.421846 5.049050 6.192006 4.105720 25 H 5.188281 5.130974 5.625399 6.692391 4.676823 26 C 6.116746 6.378288 5.019922 6.579080 4.341345 27 C 5.968184 5.972712 5.734731 7.156667 4.900023 28 H 2.146605 1.082562 7.101843 7.599268 6.753075 29 H 3.857947 3.381515 6.076378 7.171658 5.283755 30 H 2.141023 3.383115 2.835394 3.454613 2.610822 31 H 6.703839 6.880234 5.799932 7.402796 5.222075 32 H 6.833566 7.217099 4.922290 6.444466 4.259981 33 H 5.585835 5.383901 6.211756 7.623755 5.414050 34 H 4.381461 4.722214 4.378211 5.890146 3.885318 35 H 5.262040 5.945380 3.267889 4.890633 2.901747 36 H 3.383428 2.146641 7.441925 8.282331 6.824161 37 H 1.082693 2.148445 5.157782 5.410342 5.057120 38 H 7.000953 6.927337 6.622787 8.025693 5.772967 39 O 6.376846 7.559893 2.608192 1.639646 2.789471 40 H 6.900795 8.087281 3.498238 2.253838 3.711695 41 O 6.633588 7.986816 2.619834 1.634179 3.516776 42 H 7.167267 8.490958 2.737563 2.242043 3.643854 11 12 13 14 15 11 C 0.000000 12 C 2.698285 0.000000 13 C 6.145593 6.807220 0.000000 14 C 6.842152 7.839398 1.397835 0.000000 15 C 6.469489 6.607995 1.398200 2.398342 0.000000 16 C 7.725615 8.583124 2.424601 1.388005 2.772200 17 C 7.397207 7.472882 2.426536 2.774864 1.388353 18 C 7.979485 8.419816 2.802033 2.404624 2.403101 19 H 6.934028 8.246793 2.148374 1.083547 3.382717 20 H 6.254512 6.010523 2.153371 3.386203 1.085064 21 H 8.417402 9.465568 3.403007 2.145124 3.855035 22 H 7.870467 7.601979 3.404862 3.857585 2.146000 23 H 8.828358 9.199986 3.884956 3.386410 3.385182 24 H 3.289176 1.091497 7.002604 8.143025 6.811391 25 H 3.576897 1.089919 7.058405 8.101129 6.650319 26 C 1.530776 2.447141 7.484579 8.282945 7.719780 27 C 2.453050 1.531184 7.845330 8.741292 7.807993 28 H 6.358048 6.517648 6.560653 6.640069 6.077865 29 H 3.662331 2.705089 7.124366 7.862533 6.741586 30 H 3.752434 4.563359 3.046873 3.610999 3.149986 31 H 2.179312 3.425685 8.303592 8.992312 8.617613 32 H 2.162530 2.738747 7.577229 8.463388 7.862999 33 H 2.742755 2.166769 8.101549 8.889754 8.019222 34 H 1.090997 3.270886 6.389710 6.918168 6.698275 35 H 1.089191 3.578908 5.851659 6.474613 6.397994 36 H 5.578215 5.112240 7.698112 8.131007 7.172142 37 H 5.634312 6.300524 4.239180 4.181297 4.016892 38 H 3.429773 2.183021 8.799488 9.749690 8.725676 39 O 5.977199 6.161193 2.858257 4.093967 3.227676 40 H 6.904499 6.953938 3.033018 4.206180 3.244562 41 O 6.337767 7.555466 2.781526 3.099532 4.050739 42 H 6.226857 7.609473 3.659153 3.971931 4.908169 16 17 18 19 20 16 C 0.000000 17 C 2.403927 0.000000 18 C 1.388704 1.388382 0.000000 19 H 2.141509 3.858358 3.383919 0.000000 20 H 3.857202 2.138522 3.381329 4.285841 0.000000 21 H 1.082843 3.385666 2.146061 2.464340 4.940040 22 H 3.386047 1.082724 2.146372 4.941080 2.459388 23 H 2.146592 2.145982 1.082931 4.277577 4.274248 24 H 8.979464 7.789585 8.822855 8.536303 6.100475 25 H 8.699992 7.365035 8.368067 8.627534 6.007310 26 C 9.187638 8.682478 9.372385 8.387259 7.357537 27 C 9.507864 8.655822 9.470672 9.021338 7.325361 28 H 6.277143 5.677755 5.787653 7.280551 6.329700 29 H 8.220738 7.153674 7.892317 8.386641 6.397828 30 H 4.177963 3.786418 4.257086 4.098703 3.341714 31 H 9.884143 9.543995 10.141740 9.015213 8.327827 32 H 9.476749 8.943761 9.696821 8.529195 7.426215 33 H 9.533428 8.725600 9.459380 9.195443 7.622410 34 H 7.664432 7.466397 7.919843 7.009781 6.607814 35 H 7.481978 7.416067 7.909090 6.415120 6.270069 36 H 8.086019 7.118763 7.595628 8.745472 7.076278 37 H 3.926223 3.750707 3.704592 4.802765 4.533952 38 H 10.537352 9.595729 10.468362 10.031709 8.166972 39 O 5.232349 4.585932 5.433093 4.394660 2.835707 40 H 5.226865 4.488871 5.343213 4.574990 2.865520 41 O 4.464092 5.172608 5.339757 2.667114 4.396031 42 H 5.343772 6.074546 6.255546 3.426827 5.163307 21 22 23 24 25 21 H 0.000000 22 H 4.281167 0.000000 23 H 2.472864 2.473069 0.000000 24 H 9.909751 7.912823 9.655388 0.000000 25 H 9.601678 7.344312 9.060419 1.751865 0.000000 26 C 9.915304 9.064387 10.217844 2.846578 3.416580 27 C 10.301043 8.858598 10.239097 2.164243 2.214405 28 H 6.677959 5.637507 5.836874 7.470129 6.112556 29 H 8.969486 7.153108 8.427011 3.748345 2.229730 30 H 4.959105 4.359448 5.076883 5.150552 4.773298 31 H 10.538553 9.960357 10.964965 3.858749 4.302045 32 H 10.243873 9.347900 10.603618 2.704541 3.800872 33 H 10.270905 8.896184 10.147448 3.053278 2.465842 34 H 8.268876 7.935297 8.686129 4.075646 3.939821 35 H 8.127209 8.015218 8.817367 3.962442 4.515569 36 H 8.664300 6.986397 7.833422 6.128758 4.529507 37 H 4.397990 4.111873 4.040354 7.080561 6.197094 38 H 11.352714 9.748916 11.237735 2.425851 2.690351 39 O 6.177249 5.182017 6.478448 5.900378 6.588437 40 H 6.166868 5.026762 6.342034 6.668412 7.296165 41 O 5.045303 6.132801 6.382964 7.530465 8.152143 42 H 5.869423 7.021594 7.299452 7.530767 8.311015 26 27 28 29 30 26 C 0.000000 27 C 1.527180 0.000000 28 H 7.396845 6.969755 0.000000 29 H 3.948971 2.970908 4.272210 0.000000 30 H 5.157724 5.357779 4.277221 4.290927 0.000000 31 H 1.091061 2.187059 7.839842 4.511212 5.894279 32 H 1.093635 2.152649 8.265290 4.792497 5.604768 33 H 2.149435 1.093304 6.310223 2.335438 5.359046 34 H 2.171352 2.844357 5.682258 3.366035 3.698873 35 H 2.197115 3.413019 6.950357 4.686584 3.849491 36 H 6.157513 5.349456 2.473931 2.450178 4.937769 37 H 6.990765 6.962247 2.479317 4.940628 2.456300 38 H 2.186201 1.091367 7.897240 3.734272 6.408049 39 O 6.912016 7.309109 8.425359 7.515495 4.421028 40 H 7.838247 8.168336 8.891650 8.227378 5.067133 41 O 7.540573 8.344425 8.745522 8.550766 4.675787 42 H 7.338196 8.276521 9.295738 8.794418 5.143948 31 32 33 34 35 31 H 0.000000 32 H 1.760766 0.000000 33 H 2.474385 3.048719 0.000000 34 H 2.441801 3.058092 2.698539 0.000000 35 H 2.661834 2.440528 3.797399 1.764625 0.000000 36 H 6.549965 7.088985 4.535162 4.947741 6.466107 37 H 7.561960 7.660204 6.616133 5.172085 5.884297 38 H 2.593519 2.477203 1.762275 3.859390 4.291901 39 O 7.851848 6.601302 7.924993 6.666350 5.607365 40 H 8.792877 7.525631 8.771846 7.567384 6.557060 41 O 8.234057 7.343759 8.820721 6.803008 5.620637 42 H 7.966593 7.054423 8.811617 6.754242 5.397483 36 37 38 39 40 36 H 0.000000 37 H 4.282908 0.000000 38 H 6.090318 8.011693 0.000000 39 O 8.842866 6.442566 8.034519 0.000000 40 H 9.433063 6.874861 8.876951 0.959857 0.000000 41 O 9.603180 6.413057 9.206816 2.745925 3.094592 42 H 10.005866 7.026513 9.092435 3.171988 3.629974 41 42 41 O 0.000000 42 H 0.960219 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3416098 0.1721265 0.1273682 Leave Link 202 at Thu Mar 1 21:55:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1930.6199335039 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028875464 Hartrees. Nuclear repulsion after empirical dispersion term = 1930.6170459575 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3706 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.48D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.21% GePol: Cavity surface area = 419.178 Ang**2 GePol: Cavity volume = 523.242 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158601993 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1930.6011857581 Hartrees. Leave Link 301 at Thu Mar 1 21:55:20 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43112 LenP2D= 92393. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.52D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 21:55:23 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 21:55:23 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000122 0.000031 0.000082 Rot= 1.000000 0.000002 0.000001 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46534631832 Leave Link 401 at Thu Mar 1 21:55:31 2018, MaxMem= 3087007744 cpu: 93.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2454. Iteration 1 A*A^-1 deviation from orthogonality is 6.61D-15 for 2545 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.08D-14 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 6.44D-14 for 2546 2545. E= -1479.02855975075 DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02855975075 IErMin= 1 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=2.87D-04 OVMax= 8.84D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.96D-06 CP: 1.00D+00 E= -1479.02858649926 Delta-E= -0.000026748514 Rises=F Damp=F DIIS: error= 3.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02858649926 IErMin= 2 ErrMin= 3.92D-05 ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-07 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=7.13D-05 DE=-2.67D-05 OVMax= 2.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.12D+00 E= -1479.02858786141 Delta-E= -0.000001362148 Rises=F Damp=F DIIS: error= 9.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02858786141 IErMin= 3 ErrMin= 9.27D-06 ErrMax= 9.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 5.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.320D+00 0.726D+00 Coeff: -0.455D-01 0.320D+00 0.726D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=4.53D-05 DE=-1.36D-06 OVMax= 1.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.30D-07 CP: 1.00D+00 1.15D+00 9.14D-01 E= -1479.02858795896 Delta-E= -0.000000097553 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02858795896 IErMin= 4 ErrMin= 4.97D-06 ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-02-0.103D+00 0.357D+00 0.742D+00 Coeff: 0.357D-02-0.103D+00 0.357D+00 0.742D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=1.80D-05 DE=-9.76D-08 OVMax= 2.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.15D+00 1.08D+00 8.80D-01 E= -1479.02858799543 Delta-E= -0.000000036469 Rises=F Damp=F DIIS: error= 8.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02858799543 IErMin= 5 ErrMin= 8.47D-07 ErrMax= 8.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-10 BMatP= 3.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.466D-01 0.845D-01 0.228D+00 0.731D+00 Coeff: 0.297D-02-0.466D-01 0.845D-01 0.228D+00 0.731D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=3.30D-06 DE=-3.65D-08 OVMax= 7.80D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.15D+00 1.10D+00 9.14D-01 9.75D-01 E= -1479.02858799664 Delta-E= -0.000000001204 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02858799664 IErMin= 6 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 8.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-03-0.612D-02-0.102D-01-0.259D-02 0.307D+00 0.711D+00 Coeff: 0.788D-03-0.612D-02-0.102D-01-0.259D-02 0.307D+00 0.711D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=1.96D-06 DE=-1.20D-09 OVMax= 5.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.15D+00 1.10D+00 9.25D-01 1.06D+00 CP: 9.30D-01 E= -1479.02858799659 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1479.02858799664 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-04 0.394D-02-0.146D-01-0.311D-01 0.171D-01 0.263D+00 Coeff-Com: 0.762D+00 Coeff: -0.957D-04 0.394D-02-0.146D-01-0.311D-01 0.171D-01 0.263D+00 Coeff: 0.762D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.26D-09 MaxDP=6.29D-07 DE= 5.00D-11 OVMax= 1.35D-06 Error on total polarization charges = 0.00899 SCF Done: E(RM062X) = -1479.02858800 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0035 KE= 1.473797376345D+03 PE=-7.340906586752D+03 EE= 2.457479436653D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.95 (included in total energy above) Leave Link 502 at Thu Mar 1 22:08:00 2018, MaxMem= 3087007744 cpu: 8927.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 22:08:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56423863D+02 Leave Link 801 at Thu Mar 1 22:08:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 22:08:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 22:08:01 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 22:08:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 22:08:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43112 LenP2D= 92393. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Thu Mar 1 22:08:24 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 22:08:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 22:12:27 2018, MaxMem= 3087007744 cpu: 2915.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.69265169D-01-4.74527382D-02 3.47200695D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000139985 -0.000251039 0.000013244 2 6 -0.000019968 -0.000030682 0.000010877 3 6 -0.000002024 0.000058086 -0.000015714 4 6 -0.000006359 -0.000088492 0.000033484 5 6 0.000034777 0.000079262 -0.000008854 6 6 0.000031282 -0.000066508 0.000040960 7 6 0.000048071 0.000015165 0.000012943 8 8 -0.000141868 0.000023125 -0.000137669 9 14 -0.000161148 0.000116332 -0.000111298 10 1 -0.000015388 -0.000007235 -0.000003092 11 6 0.000113337 -0.000095996 0.000078686 12 6 -0.000090414 0.000045736 -0.000009671 13 6 -0.000003191 0.000017804 -0.000026323 14 6 -0.000025908 0.000043046 -0.000025227 15 6 0.000072449 -0.000048200 -0.000010904 16 6 0.000033794 0.000010499 -0.000008302 17 6 0.000133256 -0.000081965 0.000006072 18 6 0.000111104 -0.000057826 0.000007781 19 1 -0.000005953 0.000009631 -0.000001930 20 1 0.000007255 -0.000006001 -0.000001144 21 1 0.000001532 0.000002855 -0.000000531 22 1 0.000015071 -0.000013173 0.000000294 23 1 0.000013303 -0.000007741 0.000000504 24 1 -0.000010798 -0.000003873 -0.000001999 25 1 -0.000017564 0.000007276 -0.000008225 26 6 0.000147262 -0.000030436 0.000109756 27 6 0.000035654 0.000104732 0.000071749 28 1 0.000006035 0.000002615 0.000001153 29 1 -0.000002844 0.000009427 -0.000001895 30 1 0.000000815 -0.000012506 0.000005200 31 1 0.000018475 0.000007636 0.000015832 32 1 0.000012696 -0.000010213 0.000008631 33 1 0.000003474 0.000018158 0.000005372 34 1 0.000010789 -0.000002841 0.000008830 35 1 0.000017909 -0.000014023 0.000008249 36 1 0.000001228 0.000012535 -0.000004017 37 1 0.000005202 -0.000009561 0.000004794 38 1 0.000001544 0.000012656 0.000005753 39 8 -0.000079608 0.000084325 -0.000031587 40 1 -0.000001260 0.000004097 0.000001950 41 8 -0.000140198 0.000143009 -0.000041132 42 1 -0.000011838 0.000010305 -0.000002600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251039 RMS 0.000057119 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 22:12:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 300 Point Number: 117 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.030973 -0.418234 -1.081097 2 6 2.045548 -0.518770 0.749047 3 6 3.197330 -0.603647 1.530465 4 6 0.803794 -0.524730 1.385819 5 6 3.108783 -0.694071 2.912435 6 6 0.713368 -0.626086 2.767314 7 6 1.866851 -0.707755 3.533909 8 8 -1.162208 -0.449397 -1.833931 9 14 -2.380776 0.597407 -1.582602 10 1 -0.244551 -0.135017 -1.791685 11 6 2.210246 -2.217742 -1.567309 12 6 3.787327 -0.028393 -1.549782 13 6 -2.708352 1.016783 0.197215 14 6 -3.635341 0.291968 0.951720 15 6 -2.015927 2.056497 0.825311 16 6 -3.865442 0.596901 2.286122 17 6 -2.241982 2.365320 2.159872 18 6 -3.170083 1.635864 2.890713 19 1 -4.190308 -0.512120 0.483180 20 1 -1.287023 2.633014 0.265230 21 1 -4.591318 0.028285 2.853861 22 1 -1.696279 3.174180 2.629175 23 1 -3.352237 1.877803 3.930436 24 1 3.745955 0.544744 -2.477773 25 1 4.266419 0.608401 -0.806218 26 6 3.470162 -2.288101 -2.433876 27 6 4.499068 -1.363136 -1.787293 28 1 1.800306 -0.778460 4.612107 29 1 4.175626 -0.599800 1.065600 30 1 -0.104131 -0.446826 0.796645 31 1 3.834428 -3.312730 -2.522523 32 1 3.246988 -1.931753 -3.443453 33 1 4.819348 -1.794475 -0.835095 34 1 2.328698 -2.819048 -0.664715 35 1 1.317809 -2.562217 -2.088107 36 1 4.012752 -0.756348 3.505341 37 1 -0.260127 -0.629826 3.241146 38 1 5.388200 -1.239326 -2.407936 39 8 -1.981400 1.961056 -2.400769 40 1 -2.553278 2.725812 -2.303659 41 8 -3.746153 -0.123577 -2.117831 42 1 -3.673332 -0.675065 -2.900505 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.02063 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. Point Number118 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 22:12:27 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.029360 -0.420981 -1.080938 2 6 0 2.044922 -0.519663 0.749305 3 6 0 3.197317 -0.601937 1.530119 4 6 0 0.803557 -0.527304 1.386782 5 6 0 3.109766 -0.691729 2.912175 6 6 0 0.714141 -0.628008 2.768409 7 6 0 1.868210 -0.707275 3.534366 8 8 0 -1.165384 -0.449003 -1.836858 9 14 0 -2.382703 0.598834 -1.583945 10 1 0 -0.247137 -0.136655 -1.792620 11 6 0 2.213539 -2.220589 -1.565080 12 6 0 3.784672 -0.027009 -1.550130 13 6 0 -2.708462 1.017223 0.196436 14 6 0 -3.636042 0.293196 0.950970 15 6 0 -2.013806 2.055167 0.825000 16 6 0 -3.864511 0.597138 2.285879 17 6 0 -2.238195 2.362969 2.160076 18 6 0 -3.166866 1.634279 2.890960 19 1 0 -4.192724 -0.509489 0.482059 20 1 0 -1.284436 2.631063 0.264883 21 1 0 -4.590859 0.029151 2.853644 22 1 0 -1.690710 3.170396 2.629773 23 1 0 -3.347689 1.875420 3.931100 24 1 0 3.741802 0.544430 -2.479105 25 1 0 4.261829 0.612409 -0.807565 26 6 0 3.474151 -2.288941 -2.430818 27 6 0 4.500237 -1.360111 -1.785310 28 1 0 1.802409 -0.777518 4.612641 29 1 0 4.175328 -0.596544 1.064689 30 1 0 -0.104828 -0.451188 0.798042 31 1 0 3.841234 -3.312726 -2.517543 32 1 0 3.250546 -1.934895 -3.441105 33 1 0 4.821472 -1.789118 -0.832393 34 1 0 2.332876 -2.820506 -0.661680 35 1 0 1.322325 -2.567937 -2.086062 36 1 0 4.014190 -0.752025 3.504591 37 1 0 -0.259050 -0.633116 3.242846 38 1 0 5.389199 -1.234770 -2.405896 39 8 0 -1.982978 1.962804 -2.401426 40 1 0 -2.554119 2.727937 -2.302955 41 8 0 -3.749148 -0.120488 -2.118719 42 1 0 -3.677391 -0.671707 -2.901679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832968 0.000000 3 C 2.866093 1.394437 0.000000 4 C 2.757452 1.395501 2.399209 0.000000 5 C 4.145544 2.416921 1.387735 2.769920 0.000000 6 C 4.073099 2.420640 2.774925 1.388176 2.400780 7 C 4.626983 2.796962 2.407204 2.403746 1.388821 8 O 3.283076 4.123020 5.512993 3.778189 6.394461 9 Si 4.556242 5.128250 6.501990 4.499517 7.214420 10 H 2.402035 3.444069 4.808466 3.371226 5.806204 11 C 1.872673 2.877144 3.628789 3.683579 4.815230 12 C 1.859160 2.925208 3.188018 4.214593 4.561745 13 C 5.113421 5.026165 6.267265 4.017058 6.644360 14 C 6.060979 5.742364 6.916030 4.535767 7.093822 15 C 5.109902 4.807156 5.891791 3.862937 6.176789 16 C 6.863653 6.207229 7.202664 4.885038 7.119969 17 C 6.038756 5.352096 6.223529 4.266604 6.204637 18 C 6.855716 6.032320 6.881525 4.764373 6.693794 19 H 6.416005 6.243376 7.464562 5.077564 7.698378 20 H 4.701856 4.609377 5.669146 3.948879 6.112128 21 H 7.714328 6.983053 7.925004 5.617922 7.734515 22 H 6.364455 5.577422 6.271567 4.630268 6.167684 23 H 7.701081 6.703767 7.398589 5.429501 7.023331 24 H 2.412332 3.799253 4.205294 4.972623 5.567177 25 H 2.475186 2.936002 2.841229 4.251323 4.106639 26 C 2.720087 3.909760 4.314121 4.980914 5.588509 27 C 2.735569 3.627561 3.642045 4.941779 4.944341 28 H 5.709245 3.879519 3.388000 3.386219 2.146655 29 H 3.039690 2.154996 1.083124 3.387828 2.134874 30 H 2.843631 2.151392 3.385679 1.085159 3.855000 31 H 3.702555 4.658351 4.913916 5.677131 6.073427 32 H 3.058368 4.584315 5.147103 5.592634 6.475295 33 H 3.119209 3.438389 3.103021 4.760310 4.260984 34 H 2.454714 2.714346 3.236246 3.434208 4.231747 35 H 2.473780 3.571677 4.522998 4.061274 5.630050 36 H 5.007616 3.394644 2.142043 3.852762 1.082855 37 H 4.896625 3.396896 3.857575 2.141332 3.385513 38 H 3.702200 4.653049 4.549399 5.992748 5.811419 39 O 4.850255 5.684516 6.990737 5.321271 7.824125 40 H 5.693618 6.404246 7.671997 5.956906 8.424446 41 O 5.878643 6.477357 7.861247 5.760309 8.525310 42 H 5.995412 6.789526 8.179689 6.204083 8.936822 6 7 8 9 10 6 C 0.000000 7 C 1.387389 0.000000 8 O 4.977263 6.174095 0.000000 9 Si 5.480746 6.780361 1.625974 0.000000 10 H 4.687054 5.759956 0.970925 2.268288 0.000000 11 C 4.854239 5.330453 3.824853 5.392118 3.232566 12 C 5.332836 5.476102 4.976279 6.199140 4.040583 13 C 4.586507 5.921283 2.943670 1.857667 3.368367 14 C 4.803727 6.162115 3.798288 2.844304 4.381408 15 C 4.291616 5.481040 3.751822 2.839015 3.844104 16 C 4.764229 6.010350 5.037525 4.143826 5.500727 17 C 4.246446 5.308261 5.003358 4.141346 5.082936 18 C 4.493905 5.590067 5.540601 4.659596 5.796288 19 H 5.414681 6.789007 3.813899 2.961913 4.569555 20 H 4.569847 5.636772 3.730723 2.958768 3.601329 21 H 5.346228 6.536458 5.827806 4.989257 6.362640 22 H 4.497823 5.340462 5.772938 4.984697 5.707719 23 H 4.910954 5.833808 6.590504 5.742525 6.813431 24 H 6.170717 6.421756 5.047758 6.189817 4.104482 25 H 5.187708 5.130628 5.625005 6.689750 4.675704 26 C 6.116234 6.376844 5.026276 6.584769 4.345989 27 C 5.967148 5.970990 5.738644 7.159111 4.902495 28 H 2.146595 1.082562 7.107163 7.603104 6.755644 29 H 3.857909 3.381473 6.079798 7.173002 5.285254 30 H 2.141103 3.383183 2.840332 3.459064 2.613564 31 H 6.702814 6.877995 5.807794 7.410081 5.227592 32 H 6.833693 7.216308 4.927669 6.449986 4.264382 33 H 5.584274 5.381517 6.216696 7.626748 5.416962 34 H 4.380965 4.721066 4.386672 5.897384 3.890829 35 H 5.262993 5.945525 3.277298 4.899775 2.908685 36 H 3.383439 2.146652 7.446535 8.284821 6.826275 37 H 1.082690 2.148423 5.163210 5.415304 5.059895 38 H 6.999840 6.925484 6.625994 8.027464 5.774968 39 O 6.380749 7.562711 2.608449 1.639655 2.791328 40 H 6.903813 8.089005 3.498396 2.253761 3.713286 41 O 6.637964 7.991021 2.619772 1.634191 3.517198 42 H 7.171985 8.495742 2.737448 2.242078 3.644576 11 12 13 14 15 11 C 0.000000 12 C 2.698236 0.000000 13 C 6.149183 6.804535 0.000000 14 C 6.845963 7.837412 1.397834 0.000000 15 C 6.470317 6.602957 1.398201 2.398345 0.000000 16 C 7.727364 8.579891 2.424601 1.388006 2.772205 17 C 7.396196 7.466763 2.426533 2.774865 1.388352 18 C 7.979039 8.414692 2.802026 2.404619 2.403100 19 H 6.939657 8.246298 2.148364 1.083548 3.382713 20 H 6.254847 6.004621 2.153373 3.386206 1.085066 21 H 8.419399 9.462870 3.403008 2.145126 3.855041 22 H 7.867825 7.594392 3.404864 3.857587 2.146004 23 H 8.826808 9.194221 3.884949 3.386408 3.385176 24 H 3.288823 1.091502 6.999139 8.140092 6.806354 25 H 3.577037 1.089925 7.053853 8.097573 6.643072 26 C 1.530790 2.447115 7.487182 8.286058 7.719410 27 C 2.453143 1.531177 7.845022 8.741835 7.804524 28 H 6.357336 6.517083 6.562920 6.643117 6.077321 29 H 3.660850 2.704489 7.123529 7.862700 6.737536 30 H 3.753658 4.563118 3.049110 3.612058 3.150673 31 H 2.179298 3.425642 8.307386 8.996827 8.617909 32 H 2.162515 2.738814 7.580005 8.466392 7.863437 33 H 2.743048 2.166825 8.101478 8.890779 8.015392 34 H 1.090997 3.271190 6.393716 6.922698 6.698958 35 H 1.089190 3.578644 5.857509 6.480358 6.401338 36 H 5.576790 5.111607 7.698582 8.132620 7.169189 37 H 5.634707 6.300133 4.243094 4.185071 4.018957 38 H 3.429815 2.183009 8.798620 9.749779 8.721631 39 O 5.984229 6.160345 2.858205 4.093747 3.227894 40 H 6.911073 6.952463 3.032708 4.205538 3.244789 41 O 6.345910 7.555825 2.781611 3.099503 4.050971 42 H 6.236072 7.610829 3.659184 3.971857 4.908308 16 17 18 19 20 16 C 0.000000 17 C 2.403932 0.000000 18 C 1.388701 1.388385 0.000000 19 H 2.141521 3.858360 3.383922 0.000000 20 H 3.857209 2.138524 3.381332 4.285834 0.000000 21 H 1.082843 3.385672 2.146062 2.464358 4.940047 22 H 3.386049 1.082725 2.146372 4.941083 2.459399 23 H 2.146594 2.145975 1.082930 4.277588 4.274244 24 H 8.975736 7.783922 8.817883 8.534397 6.094798 25 H 8.695230 7.356742 8.361149 8.625616 5.998846 26 C 9.188724 8.680292 9.371024 8.392394 7.356452 27 C 9.506546 8.650656 9.466697 9.023973 7.320874 28 H 6.278334 5.674876 5.785728 7.285270 6.328510 29 H 8.219196 7.147857 7.887943 8.388762 6.392664 30 H 4.177064 3.784953 4.255063 4.100505 3.343053 31 H 9.886273 9.542174 10.140919 9.022208 8.327245 32 H 9.478057 8.942658 9.696248 8.533772 7.426195 33 H 9.532268 8.719725 9.454976 9.198966 7.617357 34 H 7.666550 7.464945 7.919187 7.016579 6.607803 35 H 7.485642 7.417602 7.910891 6.422478 6.273096 36 H 8.085754 7.113594 7.592006 8.749169 7.072229 37 H 3.927933 3.750458 3.704092 4.807392 4.535917 38 H 10.535644 9.590045 10.463957 10.033921 8.161809 39 O 5.232211 4.586127 5.433127 4.394280 2.836148 40 H 5.226359 4.489059 5.343061 4.574086 2.866229 41 O 4.464167 5.172874 5.339958 2.666858 4.396294 42 H 5.343757 6.074694 6.255628 3.426597 5.163491 21 22 23 24 25 21 H 0.000000 22 H 4.281169 0.000000 23 H 2.472872 2.473054 0.000000 24 H 9.906410 7.906233 9.650033 0.000000 25 H 9.597642 7.334256 9.052895 1.751884 0.000000 26 C 9.916829 9.060339 10.215352 2.846394 3.416609 27 C 10.300387 8.851343 10.234058 2.164221 2.214420 28 H 6.679720 5.632022 5.833188 7.470051 6.112223 29 H 8.968717 7.144909 8.421561 3.748099 2.230332 30 H 4.957893 4.357308 5.073983 5.150486 4.772515 31 H 10.541252 9.956312 10.962777 3.858629 4.302047 32 H 10.245437 9.345350 10.602104 2.704409 3.800918 33 H 10.270587 8.887738 10.141740 3.053326 2.465998 34 H 8.271406 7.931823 8.684133 4.075648 3.940437 35 H 8.130886 8.015357 8.818089 3.961714 4.515510 36 H 8.664920 6.978293 7.828323 6.128589 4.529646 37 H 4.399392 4.110014 4.038086 7.080548 6.196411 38 H 11.351732 9.741076 11.232276 2.425867 2.690296 39 O 6.177039 5.182341 6.478500 5.898383 6.584951 40 H 6.166220 5.027231 6.341923 6.666134 7.291694 41 O 5.045322 6.133129 6.383192 7.529032 8.150584 42 H 5.869359 7.021796 7.299550 7.530072 8.310565 26 27 28 29 30 26 C 0.000000 27 C 1.527173 0.000000 28 H 7.395231 6.967889 0.000000 29 H 3.946445 2.968349 4.272173 0.000000 30 H 5.158679 5.357842 4.277290 4.290916 0.000000 31 H 1.091058 2.187043 7.837322 4.507955 5.895160 32 H 1.093630 2.152617 8.264348 4.790468 5.606272 33 H 2.149432 1.093294 6.307652 2.332093 5.358806 34 H 2.171387 2.844777 5.680991 3.364667 3.699575 35 H 2.197055 3.412978 6.950446 4.685429 3.851681 36 H 6.154903 5.346874 2.473944 2.450155 4.937835 37 H 6.990638 6.961443 2.479275 4.940588 2.456409 38 H 2.186162 1.091371 7.895189 3.731726 6.408085 39 O 6.917981 7.311186 8.428265 7.515912 4.426217 40 H 7.843817 8.169702 8.893426 8.226703 5.071691 41 O 7.548222 8.348664 8.750011 8.553247 4.679523 42 H 7.347225 8.282136 9.300775 8.797893 5.147793 31 32 33 34 35 31 H 0.000000 32 H 1.760766 0.000000 33 H 2.474264 3.048678 0.000000 34 H 2.441650 3.058043 2.699262 0.000000 35 H 2.661914 2.440270 3.797667 1.764615 0.000000 36 H 6.546236 7.086961 4.531743 4.946033 6.465219 37 H 7.561397 7.660750 6.614803 5.171854 5.885706 38 H 2.593562 2.477028 1.762251 3.859788 4.291747 39 O 7.859144 6.607780 7.927126 6.673332 5.617125 40 H 8.799784 7.532033 8.773009 7.573752 6.566593 41 O 8.243988 7.350952 8.825786 6.812054 5.631245 42 H 7.978237 7.062785 8.818233 6.764484 5.409074 36 37 38 39 40 36 H 0.000000 37 H 4.282899 0.000000 38 H 6.087491 8.010805 0.000000 39 O 8.844057 6.447366 8.035764 0.000000 40 H 9.432942 6.878948 8.877497 0.959858 0.000000 41 O 9.606762 6.417940 9.210510 2.745794 3.094441 42 H 10.010353 7.031481 9.097577 3.172056 3.630123 41 42 41 O 0.000000 42 H 0.960217 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3415146 0.1721025 0.1273417 Leave Link 202 at Thu Mar 1 22:12:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1930.4858659070 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028874965 Hartrees. Nuclear repulsion after empirical dispersion term = 1930.4829784105 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3703 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 419.208 Ang**2 GePol: Cavity volume = 523.305 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158646333 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1930.4671137772 Hartrees. Leave Link 301 at Thu Mar 1 22:12:28 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43110 LenP2D= 92396. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.52D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 22:12:31 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 22:12:32 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000120 0.000033 0.000079 Rot= 1.000000 0.000005 0.000000 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46539456387 Leave Link 401 at Thu Mar 1 22:12:39 2018, MaxMem= 3087007744 cpu: 93.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 6.73D-15 for 3257 2997. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-12 for 2279 1608. E= -1479.02857810097 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02857810097 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.06D-06 MaxDP=2.91D-04 OVMax= 9.00D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.05D-06 CP: 1.00D+00 E= -1479.02860543376 Delta-E= -0.000027332790 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02860543376 IErMin= 2 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-07 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=7.31D-05 DE=-2.73D-05 OVMax= 2.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.12D+00 E= -1479.02860683383 Delta-E= -0.000001400069 Rises=F Damp=F DIIS: error= 9.22D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02860683383 IErMin= 3 ErrMin= 9.22D-06 ErrMax= 9.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 5.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-01 0.317D+00 0.728D+00 Coeff: -0.453D-01 0.317D+00 0.728D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=4.59D-05 DE=-1.40D-06 OVMax= 1.09D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.39D-07 CP: 1.00D+00 1.14D+00 9.16D-01 E= -1479.02860693392 Delta-E= -0.000000100091 Rises=F Damp=F DIIS: error= 5.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02860693392 IErMin= 4 ErrMin= 5.04D-06 ErrMax= 5.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-02-0.103D+00 0.358D+00 0.742D+00 Coeff: 0.358D-02-0.103D+00 0.358D+00 0.742D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=1.81D-05 DE=-1.00D-07 OVMax= 2.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.15D+00 1.08D+00 8.80D-01 E= -1479.02860697138 Delta-E= -0.000000037458 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02860697138 IErMin= 5 ErrMin= 8.34D-07 ErrMax= 8.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-10 BMatP= 3.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.467D-01 0.846D-01 0.228D+00 0.731D+00 Coeff: 0.298D-02-0.467D-01 0.846D-01 0.228D+00 0.731D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=3.26D-06 DE=-3.75D-08 OVMax= 7.93D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.22D-08 CP: 1.00D+00 1.15D+00 1.10D+00 9.13D-01 9.73D-01 E= -1479.02860697229 Delta-E= -0.000000000903 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02860697229 IErMin= 6 ErrMin= 3.74D-07 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 8.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.798D-03-0.627D-02-0.995D-02-0.182D-02 0.308D+00 0.709D+00 Coeff: 0.798D-03-0.627D-02-0.995D-02-0.182D-02 0.308D+00 0.709D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=1.97D-06 DE=-9.03D-10 OVMax= 5.53D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.15D+00 1.10D+00 9.24D-01 1.06D+00 CP: 9.30D-01 E= -1479.02860697256 Delta-E= -0.000000000277 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02860697256 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-04 0.395D-02-0.146D-01-0.310D-01 0.169D-01 0.263D+00 Coeff-Com: 0.762D+00 Coeff: -0.963D-04 0.395D-02-0.146D-01-0.310D-01 0.169D-01 0.263D+00 Coeff: 0.762D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.35D-09 MaxDP=6.39D-07 DE=-2.77D-10 OVMax= 1.36D-06 Error on total polarization charges = 0.00898 SCF Done: E(RM062X) = -1479.02860697 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0035 KE= 1.473797085794D+03 PE=-7.340637671950D+03 EE= 2.457344865407D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.96 (included in total energy above) Leave Link 502 at Thu Mar 1 22:25:13 2018, MaxMem= 3087007744 cpu: 8976.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 22:25:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56605470D+02 Leave Link 801 at Thu Mar 1 22:25:13 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 22:25:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 22:25:14 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 22:25:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 22:25:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43110 LenP2D= 92396. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Thu Mar 1 22:25:36 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 22:25:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 22:29:40 2018, MaxMem= 3087007744 cpu: 2923.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.72977937D-01-4.76411472D-02 3.49876300D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000138660 -0.000250763 0.000014615 2 6 -0.000020358 -0.000030762 0.000011519 3 6 -0.000004047 0.000060203 -0.000014046 4 6 -0.000007619 -0.000089621 0.000032120 5 6 0.000030906 0.000083314 -0.000006769 6 6 0.000028239 -0.000066054 0.000039817 7 6 0.000043434 0.000018347 0.000012964 8 8 -0.000137362 0.000018747 -0.000130133 9 14 -0.000150303 0.000111225 -0.000106155 10 1 -0.000014722 -0.000007390 -0.000002913 11 6 0.000110705 -0.000094616 0.000077011 12 6 -0.000090972 0.000044520 -0.000011120 13 6 -0.000001492 0.000017186 -0.000025124 14 6 -0.000023572 0.000041639 -0.000024223 15 6 0.000071405 -0.000046692 -0.000010241 16 6 0.000033656 0.000010141 -0.000008099 17 6 0.000129640 -0.000079273 0.000005979 18 6 0.000108189 -0.000055917 0.000007541 19 1 -0.000005618 0.000009257 -0.000001857 20 1 0.000007145 -0.000005810 -0.000001072 21 1 0.000001538 0.000002738 -0.000000516 22 1 0.000014626 -0.000012697 0.000000308 23 1 0.000012881 -0.000007477 0.000000487 24 1 -0.000010920 -0.000003607 -0.000002050 25 1 -0.000017341 0.000006992 -0.000008055 26 6 0.000140597 -0.000027730 0.000102545 27 6 0.000032246 0.000103677 0.000063198 28 1 0.000005498 0.000003020 0.000001138 29 1 -0.000003150 0.000009638 -0.000001668 30 1 0.000001151 -0.000012866 0.000005286 31 1 0.000017781 0.000007932 0.000014738 32 1 0.000011796 -0.000009710 0.000008124 33 1 0.000003479 0.000017819 0.000004481 34 1 0.000010815 -0.000002690 0.000008428 35 1 0.000018279 -0.000014126 0.000008379 36 1 0.000000480 0.000013047 -0.000003929 37 1 0.000005051 -0.000009590 0.000004572 38 1 0.000000823 0.000012529 0.000004912 39 8 -0.000068771 0.000079657 -0.000028932 40 1 -0.000000689 0.000004029 0.000001927 41 8 -0.000133460 0.000141669 -0.000040606 42 1 -0.000011302 0.000010063 -0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250763 RMS 0.000055444 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 22:29:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 300 Point Number: 118 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.029360 -0.420981 -1.080938 2 6 2.044922 -0.519663 0.749305 3 6 3.197317 -0.601937 1.530119 4 6 0.803557 -0.527304 1.386782 5 6 3.109766 -0.691729 2.912175 6 6 0.714141 -0.628008 2.768409 7 6 1.868210 -0.707275 3.534366 8 8 -1.165384 -0.449003 -1.836858 9 14 -2.382703 0.598834 -1.583945 10 1 -0.247137 -0.136655 -1.792620 11 6 2.213539 -2.220589 -1.565080 12 6 3.784672 -0.027009 -1.550130 13 6 -2.708462 1.017223 0.196436 14 6 -3.636042 0.293196 0.950970 15 6 -2.013806 2.055167 0.825000 16 6 -3.864511 0.597138 2.285879 17 6 -2.238195 2.362969 2.160076 18 6 -3.166866 1.634279 2.890960 19 1 -4.192724 -0.509489 0.482059 20 1 -1.284436 2.631063 0.264883 21 1 -4.590859 0.029151 2.853644 22 1 -1.690710 3.170396 2.629773 23 1 -3.347689 1.875420 3.931100 24 1 3.741802 0.544430 -2.479105 25 1 4.261829 0.612409 -0.807565 26 6 3.474151 -2.288941 -2.430818 27 6 4.500237 -1.360111 -1.785310 28 1 1.802409 -0.777518 4.612641 29 1 4.175328 -0.596544 1.064689 30 1 -0.104828 -0.451188 0.798042 31 1 3.841234 -3.312726 -2.517543 32 1 3.250546 -1.934895 -3.441105 33 1 4.821472 -1.789118 -0.832393 34 1 2.332876 -2.820506 -0.661680 35 1 1.322325 -2.567937 -2.086062 36 1 4.014190 -0.752025 3.504591 37 1 -0.259050 -0.633116 3.242846 38 1 5.389199 -1.234770 -2.405896 39 8 -1.982978 1.962804 -2.401426 40 1 -2.554119 2.727937 -2.302955 41 8 -3.749148 -0.120488 -2.118719 42 1 -3.677391 -0.671707 -2.901679 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.13214 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. Point Number119 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 22:29:41 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.027709 -0.423804 -1.080763 2 6 0 2.044258 -0.520586 0.749578 3 6 0 3.197253 -0.600118 1.529814 4 6 0 0.803272 -0.529985 1.387737 5 6 0 3.110669 -0.689206 2.911960 6 6 0 0.714842 -0.629973 2.769497 7 6 0 1.869483 -0.706689 3.534845 8 8 0 -1.168542 -0.448704 -1.839704 9 14 0 -2.384553 0.600240 -1.585261 10 1 0 -0.249697 -0.138423 -1.793509 11 6 0 2.216857 -2.223482 -1.562835 12 6 0 3.781929 -0.025613 -1.550533 13 6 0 -2.708524 1.017662 0.195671 14 6 0 -3.636696 0.294420 0.950229 15 6 0 -2.011658 2.053841 0.824699 16 6 0 -3.863554 0.597376 2.285637 17 6 0 -2.234402 2.360630 2.160282 18 6 0 -3.163645 1.632702 2.891206 19 1 0 -4.195079 -0.506869 0.480951 20 1 0 -1.281819 2.629117 0.264551 21 1 0 -4.590374 0.030016 2.853427 22 1 0 -1.685151 3.166630 2.630370 23 1 0 -3.343151 1.873049 3.931757 24 1 0 3.737493 0.544184 -2.480448 25 1 0 4.257168 0.616387 -0.808958 26 6 0 3.478074 -2.289725 -2.427880 27 6 0 4.501344 -1.357021 -1.783509 28 1 0 1.804409 -0.776413 4.613198 29 1 0 4.174986 -0.593122 1.063843 30 1 0 -0.105561 -0.455763 0.799408 31 1 0 3.848012 -3.312632 -2.512770 32 1 0 3.253922 -1.937944 -3.438832 33 1 0 4.823629 -1.783717 -0.829920 34 1 0 2.337211 -2.822007 -0.658646 35 1 0 1.326846 -2.573763 -2.083909 36 1 0 4.015537 -0.747407 3.503908 37 1 0 -0.258053 -0.636508 3.244518 38 1 0 5.390073 -1.230086 -2.404113 39 8 0 -1.984365 1.964503 -2.402045 40 1 0 -2.554732 2.730043 -2.302251 41 8 0 -3.752089 -0.117339 -2.119626 42 1 0 -3.681391 -0.668312 -2.902852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832973 0.000000 3 C 2.866014 1.394450 0.000000 4 C 2.757537 1.395486 2.399219 0.000000 5 C 4.145488 2.416932 1.387717 2.769962 0.000000 6 C 4.073159 2.420616 2.774900 1.388193 2.400790 7 C 4.626974 2.796943 2.407172 2.403769 1.388825 8 O 3.285214 4.126940 5.516951 3.782992 6.399047 9 Si 4.557547 5.130506 6.503930 4.503148 7.217003 10 H 2.403336 3.446095 4.810312 3.373779 5.808343 11 C 1.872702 2.876960 3.627804 3.684023 4.814217 12 C 1.859175 2.924895 3.187545 4.214288 4.561226 13 C 5.112632 5.026128 6.267006 4.018575 6.644896 14 C 6.060218 5.742624 6.916573 4.537000 7.095269 15 C 5.107445 4.804557 5.888416 3.862252 6.174075 16 C 6.861664 6.205768 7.201407 4.884305 7.119506 17 C 6.035150 5.347749 6.218231 4.263794 6.199703 18 C 6.852437 6.028720 6.877492 4.761728 6.690195 19 H 6.416302 6.245132 7.466953 5.079990 7.701753 20 H 4.699273 4.606372 5.664886 3.948300 6.108518 21 H 7.712511 6.981954 7.924403 5.617229 7.734777 22 H 6.359957 5.571484 6.263984 4.626159 6.160086 23 H 7.697208 6.699248 7.393427 5.425811 7.018328 24 H 2.412360 3.799191 4.205174 4.972559 5.567065 25 H 2.475149 2.935764 2.841330 4.250768 4.106611 26 C 2.720284 3.909210 4.312421 4.980982 5.586638 27 C 2.735620 3.626766 3.640284 4.941309 4.942406 28 H 5.709236 3.879501 3.387971 3.386237 2.146656 29 H 3.039540 2.155000 1.083116 3.387824 2.134839 30 H 2.843748 2.151373 3.385692 1.085180 3.855062 31 H 3.702631 4.657463 4.911589 5.676929 6.070727 32 H 3.058874 4.584209 5.145914 5.593192 6.473980 33 H 3.119208 3.437328 3.100702 4.759530 4.258386 34 H 2.454659 2.713937 3.235092 3.434242 4.230402 35 H 2.473829 3.571955 4.522465 4.062448 5.629589 36 H 5.007532 3.394660 2.142038 3.852804 1.082855 37 H 4.896734 3.396880 3.857547 2.141353 3.385508 38 H 3.702275 4.652272 4.547648 5.992246 5.809377 39 O 4.852477 5.686668 6.991850 5.325019 7.825611 40 H 5.695396 6.405541 7.672029 5.959863 8.424727 41 O 5.880409 6.480168 7.864149 5.763955 8.528853 42 H 5.997801 6.793021 8.183455 6.208098 8.941172 6 7 8 9 10 6 C 0.000000 7 C 1.387385 0.000000 8 O 4.982442 6.179153 0.000000 9 Si 5.484851 6.783831 1.625948 0.000000 10 H 4.689667 5.762395 0.970919 2.268612 0.000000 11 C 4.854319 5.329884 3.832417 5.398785 3.237989 12 C 5.332441 5.475617 4.976926 6.198258 4.040516 13 C 4.588978 5.922974 2.943557 1.857664 3.367373 14 C 4.806259 6.164452 3.798387 2.844309 4.380320 15 C 4.291724 5.479842 3.751349 2.838998 3.842595 16 C 4.764685 6.010726 5.037442 4.143827 5.499163 17 C 4.244160 5.304691 5.002829 4.141329 5.081021 18 C 4.491901 5.587432 5.540234 4.659583 5.794352 19 H 5.418480 6.793019 3.814282 2.961912 4.568912 20 H 4.569800 5.634992 3.730107 2.958744 3.600022 21 H 5.346770 6.537341 5.827829 4.989263 6.361121 22 H 4.493720 5.334427 5.772269 4.984683 5.705665 23 H 4.907471 5.829592 6.590085 5.742511 6.811324 24 H 6.170655 6.421674 5.046341 6.187402 4.103111 25 H 5.187178 5.130320 5.624516 6.686954 4.674495 26 C 6.115795 6.375551 5.032529 6.590318 4.350494 27 C 5.966244 5.969465 5.742456 7.161407 4.904842 28 H 2.146586 1.082562 7.112367 7.606803 6.758126 29 H 3.857876 3.381433 6.083151 7.174218 5.286684 30 H 2.141182 3.383250 2.845152 3.463465 2.616237 31 H 6.701922 6.875984 5.815575 7.417257 5.232988 32 H 6.833817 7.215596 4.932872 6.455269 4.268572 33 H 5.582926 5.379418 6.221579 7.629658 5.419791 34 H 4.380555 4.720032 4.395198 5.904697 3.896361 35 H 5.263878 5.945654 3.286711 4.908913 2.915596 36 H 3.383450 2.146663 7.451045 8.287154 6.828301 37 H 1.082688 2.148401 5.168518 5.420176 5.062595 38 H 6.998868 6.923851 6.629068 8.029035 5.776813 39 O 6.384502 7.565320 2.608708 1.639664 2.793149 40 H 6.906696 8.090518 3.498557 2.253685 3.714848 41 O 6.642273 7.995151 2.619709 1.634203 3.517605 42 H 7.176620 8.500448 2.737320 2.242111 3.645264 11 12 13 14 15 11 C 0.000000 12 C 2.698191 0.000000 13 C 6.152783 6.801738 0.000000 14 C 6.849773 7.835319 1.397833 0.000000 15 C 6.471178 6.597841 1.398201 2.398347 0.000000 16 C 7.729125 8.576581 2.424602 1.388007 2.772211 17 C 7.395227 7.460600 2.426530 2.774865 1.388350 18 C 7.978623 8.409521 2.802020 2.404614 2.403098 19 H 6.945267 8.245677 2.148354 1.083549 3.382710 20 H 6.255220 5.998638 2.153374 3.386208 1.085068 21 H 8.421402 9.460096 3.403009 2.145128 3.855047 22 H 7.865237 7.586787 3.404866 3.857589 2.146009 23 H 8.825292 9.188426 3.884942 3.386406 3.385169 24 H 3.288514 1.091506 6.995494 8.136989 6.801161 25 H 3.577157 1.089931 7.049196 8.093916 6.635758 26 C 1.530803 2.447094 7.489715 8.289111 7.719002 27 C 2.453230 1.531170 7.844646 8.742327 7.801021 28 H 6.356689 6.516583 6.565044 6.646024 6.076629 29 H 3.659478 2.703982 7.122574 7.862761 6.733362 30 H 3.754816 4.562875 3.051377 3.613092 3.151501 31 H 2.179287 3.425604 8.311153 9.001335 8.618205 32 H 2.162499 2.738882 7.582611 8.469233 7.863738 33 H 2.743323 2.166876 8.101414 8.891833 8.011602 34 H 1.090997 3.271466 6.397841 6.927349 6.699766 35 H 1.089189 3.578406 5.863363 6.486078 6.404711 36 H 5.575475 5.111059 7.698889 8.134085 7.166046 37 H 5.635096 6.299774 4.246947 4.188749 4.021023 38 H 3.429852 2.182998 8.797643 9.749783 8.717512 39 O 5.991140 6.159203 2.858153 4.093544 3.228095 40 H 6.917528 6.950683 3.032410 4.204940 3.244995 41 O 6.354067 7.556038 2.781700 3.099495 4.051194 42 H 6.245280 7.612029 3.659211 3.971786 4.908438 16 17 18 19 20 16 C 0.000000 17 C 2.403937 0.000000 18 C 1.388699 1.388387 0.000000 19 H 2.141532 3.858362 3.383925 0.000000 20 H 3.857217 2.138527 3.381335 4.285828 0.000000 21 H 1.082843 3.385678 2.146064 2.464375 4.940055 22 H 3.386052 1.082726 2.146372 4.941087 2.459411 23 H 2.146595 2.145969 1.082929 4.277599 4.274240 24 H 8.971863 7.778135 8.812788 8.532309 6.088962 25 H 8.690397 7.348418 8.354194 8.623575 5.990315 26 C 9.189782 8.678099 9.369660 8.397448 7.355322 27 C 9.505217 8.645502 9.462740 9.026534 7.316339 28 H 6.279382 5.671845 5.783653 7.289854 6.327176 29 H 8.217554 7.141925 7.883467 8.390780 6.387363 30 H 4.176182 3.783651 4.253138 4.102217 3.344568 31 H 9.888434 9.540392 10.140148 9.029174 8.326647 32 H 9.479233 8.941449 9.695568 8.538166 7.426037 33 H 9.531184 8.713939 9.450674 9.202490 7.612324 34 H 7.668799 7.463627 7.918667 7.023486 6.607906 35 H 7.489280 7.419156 7.912687 6.429791 6.276173 36 H 8.085338 7.108232 7.588212 8.752733 7.067978 37 H 3.929575 3.750248 3.703594 4.811890 4.537907 38 H 10.533897 9.584339 10.459543 10.036023 8.156552 39 O 5.232088 4.586312 5.433166 4.393927 2.836550 40 H 5.225897 4.489240 5.342932 4.573242 2.866873 41 O 4.464256 5.173133 5.340163 2.666641 4.396538 42 H 5.343741 6.074833 6.255704 3.426377 5.163664 21 22 23 24 25 21 H 0.000000 22 H 4.281171 0.000000 23 H 2.472880 2.473038 0.000000 24 H 9.902927 7.899542 9.644572 0.000000 25 H 9.593534 7.324198 9.045353 1.751900 0.000000 26 C 9.918329 9.056302 10.212872 2.846244 3.416633 27 C 10.299728 8.844121 10.229062 2.164202 2.214432 28 H 6.681345 5.626386 5.829355 7.469980 6.111930 29 H 8.967857 7.136593 8.416015 3.747914 2.230929 30 H 4.956665 4.355372 5.071190 5.150380 4.771765 31 H 10.543990 9.952318 10.960658 3.858535 4.302043 32 H 10.246871 9.342716 10.600500 2.704312 3.800966 33 H 10.270352 8.879402 10.136163 3.053369 2.466134 34 H 8.274063 7.928481 8.682273 4.075659 3.940987 35 H 8.134521 8.015526 8.818800 3.961068 4.515455 36 H 8.665403 6.969978 7.823051 6.128460 4.529804 37 H 4.400706 4.108241 4.035839 7.080512 6.195775 38 H 11.350722 9.733238 11.226837 2.425877 2.690252 39 O 6.176852 5.182648 6.478557 5.896025 6.581191 40 H 6.165630 5.027676 6.341837 6.663469 7.286936 41 O 5.045363 6.133445 6.383424 7.527393 8.148889 42 H 5.869298 7.021987 7.299644 7.529171 8.309968 26 27 28 29 30 26 C 0.000000 27 C 1.527165 0.000000 28 H 7.393784 6.966235 0.000000 29 H 3.944145 2.966052 4.272137 0.000000 30 H 5.159577 5.357919 4.277358 4.290906 0.000000 31 H 1.091054 2.187025 7.835058 4.504976 5.896012 32 H 1.093626 2.152586 8.263499 4.788631 5.607643 33 H 2.149428 1.093284 6.305385 2.329076 5.358646 34 H 2.171423 2.845167 5.679847 3.363378 3.700293 35 H 2.196992 3.412937 6.950522 4.684355 3.853729 36 H 6.152537 5.344569 2.473955 2.450131 4.937896 37 H 6.990555 6.960751 2.479235 4.940553 2.456519 38 H 2.186125 1.091375 7.893380 3.729461 6.408128 39 O 6.923681 7.312970 8.430958 7.516078 4.431353 40 H 7.849114 8.170764 8.894985 8.225759 5.076227 41 O 7.555761 8.352780 8.754425 8.555662 4.683210 42 H 7.356121 8.287605 9.305734 8.801306 5.151550 31 32 33 34 35 31 H 0.000000 32 H 1.760767 0.000000 33 H 2.474145 3.048637 0.000000 34 H 2.441517 3.057999 2.699936 0.000000 35 H 2.661978 2.440021 3.797914 1.764606 0.000000 36 H 6.542847 7.085130 4.528688 4.944451 6.464389 37 H 7.560937 7.661257 6.613670 5.171701 5.887019 38 H 2.593599 2.476862 1.762228 3.860159 4.291597 39 O 7.866195 6.613899 7.929030 6.680279 5.626827 40 H 8.806438 7.538061 8.773939 7.580092 6.576068 41 O 8.253847 7.357927 8.830804 6.821236 5.641886 42 H 7.989775 7.070913 8.824769 6.774838 5.420687 36 37 38 39 40 36 H 0.000000 37 H 4.282890 0.000000 38 H 6.084984 8.010037 0.000000 39 O 8.844973 6.452060 8.036649 0.000000 40 H 9.432527 6.882953 8.877663 0.959859 0.000000 41 O 9.610261 6.422761 9.214025 2.745664 3.094284 42 H 10.014765 7.036364 9.102515 3.172132 3.630275 41 42 41 O 0.000000 42 H 0.960215 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3414173 0.1720831 0.1273177 Leave Link 202 at Thu Mar 1 22:29:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1930.3590999864 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028874949 Hartrees. Nuclear repulsion after empirical dispersion term = 1930.3562124916 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3705 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 419.237 Ang**2 GePol: Cavity volume = 523.365 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158691657 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1930.3403433259 Hartrees. Leave Link 301 at Thu Mar 1 22:29:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43107 LenP2D= 92388. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.53D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 22:29:44 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 22:29:45 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000119 0.000036 0.000076 Rot= 1.000000 0.000007 -0.000001 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46544280487 Leave Link 401 at Thu Mar 1 22:29:53 2018, MaxMem= 3087007744 cpu: 92.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2340. Iteration 1 A*A^-1 deviation from orthogonality is 6.16D-15 for 2092 1811. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-12 for 2373 1609. E= -1479.02859589213 DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02859589213 IErMin= 1 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.16D-06 MaxDP=2.94D-04 OVMax= 9.16D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.16D-06 CP: 1.00D+00 E= -1479.02862382417 Delta-E= -0.000027932043 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02862382417 IErMin= 2 ErrMin= 3.84D-05 ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=7.50D-05 DE=-2.79D-05 OVMax= 2.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.12D+00 E= -1479.02862526194 Delta-E= -0.000001437770 Rises=F Damp=F DIIS: error= 9.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02862526194 IErMin= 3 ErrMin= 9.16D-06 ErrMax= 9.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 5.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.315D+00 0.730D+00 Coeff: -0.452D-01 0.315D+00 0.730D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=7.01D-07 MaxDP=4.65D-05 DE=-1.44D-06 OVMax= 1.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.48D-07 CP: 1.00D+00 1.14D+00 9.18D-01 E= -1479.02862536455 Delta-E= -0.000000102611 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02862536455 IErMin= 4 ErrMin= 5.11D-06 ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-02-0.103D+00 0.359D+00 0.741D+00 Coeff: 0.359D-02-0.103D+00 0.359D+00 0.741D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=1.83D-05 DE=-1.03D-07 OVMax= 2.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.15D+00 1.08D+00 8.79D-01 E= -1479.02862540305 Delta-E= -0.000000038495 Rises=F Damp=F DIIS: error= 8.21D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02862540305 IErMin= 5 ErrMin= 8.21D-07 ErrMax= 8.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 4.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.468D-01 0.847D-01 0.227D+00 0.732D+00 Coeff: 0.299D-02-0.468D-01 0.847D-01 0.227D+00 0.732D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=3.23D-06 DE=-3.85D-08 OVMax= 8.04D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.30D-08 CP: 1.00D+00 1.15D+00 1.10D+00 9.13D-01 9.70D-01 E= -1479.02862540395 Delta-E= -0.000000000906 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02862540395 IErMin= 6 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-03-0.640D-02-0.969D-02-0.114D-02 0.309D+00 0.707D+00 Coeff: 0.807D-03-0.640D-02-0.969D-02-0.114D-02 0.309D+00 0.707D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=1.98D-06 DE=-9.06D-10 OVMax= 5.56D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.15D+00 1.10D+00 9.24D-01 1.06D+00 CP: 9.29D-01 E= -1479.02862540420 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02862540420 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-04 0.396D-02-0.146D-01-0.310D-01 0.167D-01 0.262D+00 Coeff-Com: 0.763D+00 Coeff: -0.970D-04 0.396D-02-0.146D-01-0.310D-01 0.167D-01 0.262D+00 Coeff: 0.763D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=6.49D-07 DE=-2.49D-10 OVMax= 1.36D-06 Error on total polarization charges = 0.00898 SCF Done: E(RM062X) = -1479.02862540 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0035 KE= 1.473796806476D+03 PE=-7.340383426816D+03 EE= 2.457217651610D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.96 (included in total energy above) Leave Link 502 at Thu Mar 1 22:42:22 2018, MaxMem= 3087007744 cpu: 8929.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 22:42:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56788899D+02 Leave Link 801 at Thu Mar 1 22:42:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 22:42:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 22:42:23 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 22:42:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 22:42:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43107 LenP2D= 92388. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 22:42:45 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 22:42:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 22:46:49 2018, MaxMem= 3087007744 cpu: 2915.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.76747893D-01-4.77921411D-02 3.52506477D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000137408 -0.000250174 0.000015675 2 6 -0.000020741 -0.000030860 0.000012006 3 6 -0.000005981 0.000062052 -0.000012669 4 6 -0.000008825 -0.000090494 0.000030741 5 6 0.000027326 0.000086840 -0.000005045 6 6 0.000025542 -0.000065511 0.000038793 7 6 0.000039206 0.000021212 0.000012841 8 8 -0.000132642 0.000013985 -0.000122650 9 14 -0.000140040 0.000106101 -0.000100887 10 1 -0.000014445 -0.000007637 -0.000002720 11 6 0.000107895 -0.000093286 0.000074783 12 6 -0.000091455 0.000043599 -0.000012561 13 6 -0.000000001 0.000016610 -0.000023908 14 6 -0.000021339 0.000040285 -0.000023143 15 6 0.000070212 -0.000045113 -0.000009587 16 6 0.000033369 0.000009906 -0.000007791 17 6 0.000125941 -0.000076477 0.000005864 18 6 0.000105307 -0.000054010 0.000007361 19 1 -0.000005306 0.000008875 -0.000001789 20 1 0.000007029 -0.000005597 -0.000001012 21 1 0.000001541 0.000002623 -0.000000494 22 1 0.000014177 -0.000012199 0.000000324 23 1 0.000012467 -0.000007212 0.000000473 24 1 -0.000011028 -0.000003417 -0.000002051 25 1 -0.000017181 0.000006637 -0.000007950 26 6 0.000134458 -0.000024998 0.000095819 27 6 0.000029077 0.000102929 0.000055353 28 1 0.000005011 0.000003386 0.000001126 29 1 -0.000003544 0.000009749 -0.000001630 30 1 0.000001415 -0.000013153 0.000005376 31 1 0.000017189 0.000008042 0.000013672 32 1 0.000010955 -0.000009185 0.000007541 33 1 0.000003531 0.000017586 0.000003802 34 1 0.000010813 -0.000002515 0.000008014 35 1 0.000018680 -0.000013863 0.000008752 36 1 -0.000000174 0.000013518 -0.000003864 37 1 0.000004912 -0.000009590 0.000004357 38 1 0.000000073 0.000012431 0.000004181 39 8 -0.000058063 0.000074838 -0.000026401 40 1 -0.000000107 0.000003922 0.000001859 41 8 -0.000127073 0.000140344 -0.000040022 42 1 -0.000010777 0.000009822 -0.000002539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250174 RMS 0.000053849 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 22:46:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 300 Point Number: 119 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.027709 -0.423804 -1.080763 2 6 2.044258 -0.520586 0.749578 3 6 3.197253 -0.600118 1.529814 4 6 0.803272 -0.529985 1.387737 5 6 3.110669 -0.689206 2.911960 6 6 0.714842 -0.629973 2.769497 7 6 1.869483 -0.706689 3.534845 8 8 -1.168542 -0.448704 -1.839704 9 14 -2.384553 0.600240 -1.585261 10 1 -0.249697 -0.138423 -1.793509 11 6 2.216857 -2.223482 -1.562835 12 6 3.781929 -0.025613 -1.550533 13 6 -2.708524 1.017662 0.195671 14 6 -3.636696 0.294420 0.950229 15 6 -2.011658 2.053841 0.824699 16 6 -3.863554 0.597376 2.285637 17 6 -2.234402 2.360630 2.160282 18 6 -3.163645 1.632702 2.891206 19 1 -4.195079 -0.506869 0.480951 20 1 -1.281819 2.629117 0.264551 21 1 -4.590374 0.030016 2.853427 22 1 -1.685151 3.166630 2.630370 23 1 -3.343151 1.873049 3.931757 24 1 3.737493 0.544184 -2.480448 25 1 4.257168 0.616387 -0.808958 26 6 3.478074 -2.289725 -2.427880 27 6 4.501344 -1.357021 -1.783509 28 1 1.804409 -0.776413 4.613198 29 1 4.174986 -0.593122 1.063843 30 1 -0.105561 -0.455763 0.799408 31 1 3.848012 -3.312632 -2.512770 32 1 3.253922 -1.937944 -3.438832 33 1 4.823629 -1.783717 -0.829920 34 1 2.337211 -2.822007 -0.658646 35 1 1.326846 -2.573763 -2.083909 36 1 4.015537 -0.747407 3.503908 37 1 -0.258053 -0.636508 3.244518 38 1 5.390073 -1.230086 -2.404113 39 8 -1.984365 1.964503 -2.402045 40 1 -2.554732 2.730043 -2.302251 41 8 -3.752089 -0.117339 -2.119626 42 1 -3.681391 -0.668312 -2.902852 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.24364 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. Point Number120 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 22:46:49 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.026018 -0.426698 -1.080573 2 6 0 2.043555 -0.521540 0.749864 3 6 0 3.197136 -0.598199 1.529544 4 6 0 0.802939 -0.532767 1.388684 5 6 0 3.111498 -0.686512 2.911781 6 6 0 0.715475 -0.631976 2.770578 7 6 0 1.870676 -0.706002 3.535340 8 8 0 -1.171682 -0.448511 -1.842459 9 14 0 -2.386323 0.601620 -1.586544 10 1 0 -0.252234 -0.140329 -1.794346 11 6 0 2.220196 -2.226415 -1.560585 12 6 0 3.779098 -0.024201 -1.550990 13 6 0 -2.708543 1.018101 0.194922 14 6 0 -3.637305 0.295640 0.949500 15 6 0 -2.009489 2.052525 0.824409 16 6 0 -3.862575 0.597617 2.285400 17 6 0 -2.230614 2.358309 2.160490 18 6 0 -3.160423 1.631139 2.891450 19 1 0 -4.197370 -0.504264 0.479860 20 1 0 -1.279181 2.627181 0.264232 21 1 0 -4.589865 0.030879 2.853211 22 1 0 -1.679616 3.162892 2.630965 23 1 0 -3.338629 1.870696 3.932406 24 1 0 3.733030 0.544006 -2.481804 25 1 0 4.252431 0.620344 -0.810397 26 6 0 3.481933 -2.290450 -2.425060 27 6 0 4.502390 -1.353862 -1.781883 28 1 0 1.806313 -0.775151 4.613773 29 1 0 4.174597 -0.589549 1.063047 30 1 0 -0.106331 -0.460538 0.800745 31 1 0 3.854768 -3.312446 -2.508197 32 1 0 3.257131 -1.940899 -3.436637 33 1 0 4.825815 -1.778264 -0.827666 34 1 0 2.341689 -2.823546 -0.655626 35 1 0 1.331372 -2.579680 -2.081667 36 1 0 4.016798 -0.742508 3.503280 37 1 0 -0.257129 -0.639992 3.246165 38 1 0 5.390824 -1.225271 -2.402575 39 8 0 -1.985550 1.966142 -2.402625 40 1 0 -2.555107 2.732119 -2.301558 41 8 0 -3.754974 -0.114131 -2.120547 42 1 0 -3.685329 -0.664886 -2.904019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832976 0.000000 3 C 2.865945 1.394463 0.000000 4 C 2.757608 1.395473 2.399229 0.000000 5 C 4.145439 2.416941 1.387701 2.770001 0.000000 6 C 4.073208 2.420594 2.774878 1.388209 2.400800 7 C 4.626963 2.796925 2.407143 2.403789 1.388829 8 O 3.287283 4.130765 5.520813 3.787679 6.403521 9 Si 4.558750 5.132652 6.505735 4.506685 7.219436 10 H 2.404561 3.448039 4.812072 3.376252 5.810391 11 C 1.872725 2.876800 3.626899 3.684460 4.813292 12 C 1.859189 2.924617 3.187137 4.214006 4.560776 13 C 5.111790 5.026021 6.266632 4.020045 6.645292 14 C 6.059389 5.742805 6.917006 4.538161 7.096584 15 C 5.104980 4.801930 5.884939 3.861592 6.171220 16 C 6.859630 6.204253 7.200057 4.883533 7.118921 17 C 6.031556 5.343399 6.212850 4.261039 6.194638 18 C 6.849148 6.025098 6.873376 4.759100 6.686473 19 H 6.416504 6.246787 7.469229 5.082309 7.704999 20 H 4.696704 4.603353 5.660522 3.947770 6.104764 21 H 7.710638 6.980795 7.923713 5.616482 7.734926 22 H 6.355501 5.565571 6.256328 4.622146 6.152361 23 H 7.693336 6.694720 7.388194 5.422153 7.013211 24 H 2.412386 3.799131 4.205084 4.972479 5.566978 25 H 2.475118 2.935549 2.841447 4.250249 4.106606 26 C 2.720460 3.908723 4.310883 4.981074 5.584954 27 C 2.735669 3.626069 3.638717 4.940914 4.940691 28 H 5.709226 3.879483 3.387944 3.386253 2.146658 29 H 3.039411 2.155006 1.083109 3.387823 2.134807 30 H 2.843838 2.151353 3.385704 1.085201 3.855121 31 H 3.702698 4.656674 4.909477 5.676791 6.068290 32 H 3.059326 4.584118 5.144841 5.593712 6.472797 33 H 3.119223 3.436412 3.098643 4.758887 4.256087 34 H 2.454609 2.713581 3.234027 3.434330 4.229175 35 H 2.473874 3.572215 4.521967 4.063549 5.629162 36 H 5.007460 3.394674 2.142033 3.852843 1.082855 37 H 4.896828 3.396866 3.857523 2.141373 3.385502 38 H 3.702340 4.651593 4.546102 5.991819 5.807578 39 O 4.854502 5.688624 6.992713 5.328625 7.826838 40 H 5.696985 6.406650 7.671810 5.962704 8.424747 41 O 5.882101 6.482914 7.866976 5.767541 8.532314 42 H 6.000098 6.796435 8.187139 6.212029 8.945438 6 7 8 9 10 6 C 0.000000 7 C 1.387382 0.000000 8 O 4.987498 6.184089 0.000000 9 Si 5.488846 6.787165 1.625922 0.000000 10 H 4.692197 5.764745 0.970915 2.268922 0.000000 11 C 4.854420 5.329378 3.839952 5.405412 3.243348 12 C 5.332085 5.475188 4.977470 6.197204 4.040339 13 C 4.591367 5.924539 2.943436 1.857661 3.366393 14 C 4.808689 6.166660 3.798433 2.844310 4.379208 15 C 4.291800 5.478531 3.750906 2.838983 3.841150 16 C 4.765065 6.010985 5.037312 4.143825 5.497587 17 C 4.241869 5.301018 5.002318 4.141312 5.079164 18 C 4.489865 5.584692 5.539849 4.659567 5.792439 19 H 5.422153 6.796899 3.814585 2.961907 4.568212 20 H 4.569741 5.633104 3.729556 2.958722 3.598816 21 H 5.347227 6.538110 5.827788 4.989265 6.359571 22 H 4.489652 5.328302 5.771634 4.984670 5.703689 23 H 4.903975 5.825281 6.589647 5.742495 6.809240 24 H 6.170583 6.421597 5.044805 6.184764 4.101615 25 H 5.186689 5.130047 5.623932 6.683997 4.673199 26 C 6.115430 6.374401 5.038679 6.595727 4.354862 27 C 5.965463 5.968124 5.746166 7.163550 4.907063 28 H 2.146577 1.082563 7.117449 7.610363 6.760518 29 H 3.857847 3.381397 6.086424 7.175297 5.288036 30 H 2.141261 3.383314 2.849850 3.467809 2.618840 31 H 6.701160 6.874191 5.823274 7.424323 5.238260 32 H 6.833945 7.214962 4.937915 6.460327 4.272565 33 H 5.581777 5.377584 6.226397 7.632476 5.422534 34 H 4.380232 4.719115 4.403764 5.912061 3.901893 35 H 5.264709 5.945779 3.296116 4.918036 2.922464 36 H 3.383460 2.146672 7.455447 8.289328 6.830234 37 H 1.082685 2.148379 5.173700 5.424956 5.065219 38 H 6.998028 6.922421 6.632011 8.030408 5.778507 39 O 6.388097 7.567711 2.608969 1.639673 2.794926 40 H 6.909443 8.091824 3.498720 2.253610 3.716375 41 O 6.646516 7.999206 2.619645 1.634216 3.517994 42 H 7.181171 8.505070 2.737179 2.242140 3.645912 11 12 13 14 15 11 C 0.000000 12 C 2.698151 0.000000 13 C 6.156391 6.798829 0.000000 14 C 6.853583 7.833120 1.397833 0.000000 15 C 6.472076 6.592651 1.398200 2.398349 0.000000 16 C 7.730903 8.573197 2.424602 1.388008 2.772216 17 C 7.394309 7.454400 2.426527 2.774866 1.388349 18 C 7.978245 8.404307 2.802012 2.404608 2.403097 19 H 6.950854 8.244928 2.148346 1.083550 3.382707 20 H 6.255637 5.992582 2.153374 3.386211 1.085070 21 H 8.423414 9.457249 3.403010 2.145130 3.855053 22 H 7.862713 7.579173 3.404868 3.857590 2.146014 23 H 8.823820 9.182609 3.884934 3.386404 3.385162 24 H 3.288244 1.091511 6.991673 8.133718 6.795823 25 H 3.577261 1.089936 7.044433 8.090155 6.628377 26 C 1.530816 2.447078 7.492183 8.292108 7.718562 27 C 2.453311 1.531164 7.844203 8.742765 7.797487 28 H 6.356112 6.516142 6.567032 6.648794 6.075803 29 H 3.658205 2.703559 7.121502 7.862713 6.729073 30 H 3.755919 4.562631 3.053670 3.614099 3.152469 31 H 2.179279 3.425570 8.314898 9.005837 8.618508 32 H 2.162481 2.738950 7.585062 8.471927 7.863920 33 H 2.743585 2.166923 8.101351 8.892907 8.007851 34 H 1.090998 3.271721 6.402072 6.932108 6.700696 35 H 1.089188 3.578192 5.869224 6.491779 6.408117 36 H 5.574271 5.110589 7.699038 8.135406 7.162730 37 H 5.635488 6.299447 4.250739 4.192334 4.023098 38 H 3.429886 2.182986 8.796559 9.749702 8.713324 39 O 5.997906 6.157752 2.858103 4.093362 3.228278 40 H 6.923844 6.948582 3.032130 4.204398 3.245184 41 O 6.362229 7.556104 2.781791 3.099508 4.051405 42 H 6.254471 7.613070 3.659234 3.971716 4.908558 16 17 18 19 20 16 C 0.000000 17 C 2.403943 0.000000 18 C 1.388698 1.388389 0.000000 19 H 2.141542 3.858364 3.383928 0.000000 20 H 3.857224 2.138530 3.381338 4.285822 0.000000 21 H 1.082844 3.385684 2.146065 2.464392 4.940063 22 H 3.386054 1.082727 2.146371 4.941089 2.459422 23 H 2.146597 2.145961 1.082929 4.277609 4.274236 24 H 8.967850 7.772236 8.807577 8.530039 6.082976 25 H 8.685494 7.340066 8.347203 8.621406 5.981719 26 C 9.190819 8.675911 9.368299 8.402423 7.354155 27 C 9.503879 8.640363 9.458804 9.029015 7.311762 28 H 6.280295 5.668681 5.781444 7.294301 6.325713 29 H 8.215817 7.135893 7.878898 8.392688 6.381940 30 H 4.175316 3.782511 4.251311 4.103837 3.346257 31 H 9.890629 9.538657 10.139434 9.036110 8.326041 32 H 9.480294 8.940154 9.694799 8.542391 7.425760 33 H 9.530169 8.708244 9.446473 9.206007 7.607310 34 H 7.671172 7.462445 7.918283 7.030483 6.608122 35 H 7.492902 7.420740 7.914487 6.437061 6.279302 36 H 8.084781 7.102697 7.584262 8.756162 7.063542 37 H 3.931156 3.750086 3.703103 4.816260 4.539927 38 H 10.532114 9.578618 10.455123 10.038015 8.151209 39 O 5.231985 4.586487 5.433211 4.393605 2.836909 40 H 5.225491 4.489421 5.342836 4.572470 2.867452 41 O 4.464362 5.173385 5.340371 2.666465 4.396762 42 H 5.343725 6.074961 6.255774 3.426167 5.163823 21 22 23 24 25 21 H 0.000000 22 H 4.281173 0.000000 23 H 2.472889 2.473023 0.000000 24 H 9.899307 7.892763 9.639013 0.000000 25 H 9.589353 7.314144 9.037796 1.751915 0.000000 26 C 9.919810 9.052288 10.210415 2.846122 3.416654 27 C 10.299064 8.836939 10.224112 2.164187 2.214442 28 H 6.682841 5.620623 5.825393 7.469915 6.111670 29 H 8.966907 7.128182 8.410386 3.747786 2.231522 30 H 4.955420 4.353640 5.068501 5.150236 4.771047 31 H 10.546769 9.948386 10.958617 3.858463 4.302034 32 H 10.248192 9.340018 10.598825 2.704245 3.801016 33 H 10.270194 8.871177 10.130713 3.053406 2.466249 34 H 8.276843 7.925277 8.680551 4.075680 3.941481 35 H 8.138126 8.015740 8.819514 3.960491 4.515403 36 H 8.665758 6.961480 7.817627 6.128367 4.529978 37 H 4.401941 4.106563 4.033624 7.080456 6.195182 38 H 11.349685 9.725411 11.221423 2.425881 2.690216 39 O 6.176691 5.182936 6.478622 5.893293 6.577140 40 H 6.165110 5.028105 6.341787 6.660405 7.281877 41 O 5.045428 6.133747 6.383660 7.525547 8.147053 42 H 5.869239 7.022166 7.299731 7.528063 8.309218 26 27 28 29 30 26 C 0.000000 27 C 1.527157 0.000000 28 H 7.392496 6.964779 0.000000 29 H 3.942048 2.963992 4.272104 0.000000 30 H 5.160429 5.358013 4.277425 4.290896 0.000000 31 H 1.091051 2.187006 7.833038 4.502249 5.896845 32 H 1.093622 2.152555 8.262744 4.786966 5.608899 33 H 2.149424 1.093275 6.303403 2.326355 5.358562 34 H 2.171461 2.845533 5.678831 3.362163 3.701030 35 H 2.196926 3.412896 6.950598 4.683351 3.855652 36 H 6.150401 5.342519 2.473964 2.450110 4.937954 37 H 6.990522 6.960166 2.479196 4.940521 2.456628 38 H 2.186087 1.091379 7.891797 3.727450 6.408181 39 O 6.929102 7.314446 8.433430 7.515973 4.436420 40 H 7.854126 8.171510 8.896332 8.224534 5.080734 41 O 7.563194 8.356775 8.758763 8.558001 4.686848 42 H 7.364883 8.292926 9.310611 8.804642 5.155217 31 32 33 34 35 31 H 0.000000 32 H 1.760770 0.000000 33 H 2.474031 3.048598 0.000000 34 H 2.441403 3.057960 2.700573 0.000000 35 H 2.662029 2.439781 3.798147 1.764597 0.000000 36 H 6.539778 7.083480 4.525970 4.942997 6.463618 37 H 7.560582 7.661738 6.612722 5.171629 5.888253 38 H 2.593631 2.476702 1.762207 3.860510 4.291451 39 O 7.872989 6.619657 7.930685 6.687161 5.636443 40 H 8.812829 7.543713 8.774618 7.586377 6.585460 41 O 8.263634 7.364698 8.835769 6.830536 5.652553 42 H 8.001207 7.078816 8.831219 6.785280 5.432309 36 37 38 39 40 36 H 0.000000 37 H 4.282881 0.000000 38 H 6.082774 8.009381 0.000000 39 O 8.845602 6.456640 8.037165 0.000000 40 H 9.431814 6.886877 8.877441 0.959859 0.000000 41 O 9.613674 6.427523 9.217363 2.745535 3.094120 42 H 10.019095 7.041160 9.107251 3.172216 3.630427 41 42 41 O 0.000000 42 H 0.960213 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3413185 0.1720684 0.1272962 Leave Link 202 at Thu Mar 1 22:46:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1930.2398269307 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028875415 Hartrees. Nuclear repulsion after empirical dispersion term = 1930.2369393892 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3704 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 224 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 419.264 Ang**2 GePol: Cavity volume = 523.422 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158737664 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1930.2210656228 Hartrees. Leave Link 301 at Thu Mar 1 22:46:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43103 LenP2D= 92385. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.53D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 22:46:53 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 22:46:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000117 0.000039 0.000073 Rot= 1.000000 0.000009 -0.000002 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46549087718 Leave Link 401 at Thu Mar 1 22:47:01 2018, MaxMem= 3087007744 cpu: 93.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2965. Iteration 1 A*A^-1 deviation from orthogonality is 9.11D-15 for 1599 625. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-12 for 2372 1608. E= -1479.02861317180 DIIS: error= 1.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02861317180 IErMin= 1 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.27D-06 MaxDP=2.99D-04 OVMax= 9.32D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.27D-06 CP: 1.00D+00 E= -1479.02864169938 Delta-E= -0.000028527585 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02864169938 IErMin= 2 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=7.69D-05 DE=-2.85D-05 OVMax= 2.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.12D+00 E= -1479.02864317384 Delta-E= -0.000001474462 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02864317384 IErMin= 3 ErrMin= 9.09D-06 ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 5.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.314D+00 0.732D+00 Coeff: -0.451D-01 0.314D+00 0.732D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=4.71D-05 DE=-1.47D-06 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 1.14D+00 9.20D-01 E= -1479.02864327859 Delta-E= -0.000000104745 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02864327859 IErMin= 4 ErrMin= 5.19D-06 ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-02-0.103D+00 0.360D+00 0.740D+00 Coeff: 0.360D-02-0.103D+00 0.360D+00 0.740D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=1.85D-05 DE=-1.05D-07 OVMax= 2.99D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.15D+00 1.08D+00 8.79D-01 E= -1479.02864331796 Delta-E= -0.000000039376 Rises=F Damp=F DIIS: error= 8.07D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02864331796 IErMin= 5 ErrMin= 8.07D-07 ErrMax= 8.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-10 BMatP= 4.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.468D-01 0.847D-01 0.227D+00 0.732D+00 Coeff: 0.300D-02-0.468D-01 0.847D-01 0.227D+00 0.732D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=3.20D-06 DE=-3.94D-08 OVMax= 8.13D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 1.15D+00 1.10D+00 9.12D-01 9.68D-01 E= -1479.02864331906 Delta-E= -0.000000001091 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02864331906 IErMin= 6 ErrMin= 3.86D-07 ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 9.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-03-0.651D-02-0.947D-02-0.572D-03 0.310D+00 0.706D+00 Coeff: 0.814D-03-0.651D-02-0.947D-02-0.572D-03 0.310D+00 0.706D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=1.99D-06 DE=-1.09D-09 OVMax= 5.58D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.15D+00 1.11D+00 9.23D-01 1.05D+00 CP: 9.30D-01 E= -1479.02864331933 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02864331933 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-04 0.397D-02-0.146D-01-0.309D-01 0.164D-01 0.262D+00 Coeff-Com: 0.763D+00 Coeff: -0.979D-04 0.397D-02-0.146D-01-0.309D-01 0.164D-01 0.262D+00 Coeff: 0.763D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.50D-09 MaxDP=6.58D-07 DE=-2.71D-10 OVMax= 1.37D-06 Error on total polarization charges = 0.00898 SCF Done: E(RM062X) = -1479.02864332 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473796539287D+03 PE=-7.340144235040D+03 EE= 2.457097986811D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.96 (included in total energy above) Leave Link 502 at Thu Mar 1 22:59:31 2018, MaxMem= 3087007744 cpu: 8940.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 22:59:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56971558D+02 Leave Link 801 at Thu Mar 1 22:59:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 22:59:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 22:59:32 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 22:59:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 22:59:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43103 LenP2D= 92385. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 22:59:55 2018, MaxMem= 3087007744 cpu: 263.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 22:59:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 23:03:58 2018, MaxMem= 3087007744 cpu: 2917.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.80570005D-01-4.79025679D-02 3.55082292D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000136507 -0.000249108 0.000016209 2 6 -0.000021132 -0.000030932 0.000012364 3 6 -0.000007821 0.000063477 -0.000011663 4 6 -0.000009928 -0.000091137 0.000029514 5 6 0.000024152 0.000089750 -0.000003692 6 6 0.000023097 -0.000064812 0.000037781 7 6 0.000035420 0.000023798 0.000012610 8 8 -0.000128110 0.000008778 -0.000115183 9 14 -0.000130277 0.000100848 -0.000095786 10 1 -0.000014019 -0.000007861 -0.000002440 11 6 0.000105579 -0.000091795 0.000072548 12 6 -0.000091951 0.000042825 -0.000013927 13 6 0.000001318 0.000015945 -0.000022666 14 6 -0.000019300 0.000038970 -0.000022042 15 6 0.000068900 -0.000043427 -0.000008979 16 6 0.000033117 0.000009695 -0.000007363 17 6 0.000122260 -0.000073692 0.000005800 18 6 0.000102346 -0.000051979 0.000007199 19 1 -0.000005022 0.000008520 -0.000001727 20 1 0.000006904 -0.000005389 -0.000000957 21 1 0.000001539 0.000002515 -0.000000460 22 1 0.000013747 -0.000011674 0.000000349 23 1 0.000012056 -0.000006938 0.000000470 24 1 -0.000011135 -0.000003302 -0.000002063 25 1 -0.000016993 0.000006364 -0.000007745 26 6 0.000128887 -0.000022365 0.000089522 27 6 0.000026154 0.000102341 0.000048213 28 1 0.000004574 0.000003715 0.000001085 29 1 -0.000003910 0.000009897 -0.000001553 30 1 0.000001624 -0.000013318 0.000005489 31 1 0.000016558 0.000008311 0.000012723 32 1 0.000010233 -0.000008647 0.000007091 33 1 0.000003483 0.000017337 0.000003011 34 1 0.000010800 -0.000002380 0.000007592 35 1 0.000018353 -0.000013329 0.000008824 36 1 -0.000000799 0.000013937 -0.000003846 37 1 0.000004791 -0.000009556 0.000004159 38 1 -0.000000634 0.000012354 0.000003547 39 8 -0.000047447 0.000069701 -0.000023980 40 1 0.000000372 0.000003918 0.000001794 41 8 -0.000120994 0.000139097 -0.000039281 42 1 -0.000010284 0.000009545 -0.000002539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249108 RMS 0.000052341 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 23:03:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 300 Point Number: 120 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.026018 -0.426698 -1.080573 2 6 2.043555 -0.521540 0.749864 3 6 3.197136 -0.598199 1.529544 4 6 0.802939 -0.532767 1.388684 5 6 3.111498 -0.686512 2.911781 6 6 0.715475 -0.631976 2.770578 7 6 1.870676 -0.706002 3.535340 8 8 -1.171682 -0.448511 -1.842459 9 14 -2.386323 0.601620 -1.586544 10 1 -0.252234 -0.140329 -1.794346 11 6 2.220196 -2.226415 -1.560585 12 6 3.779098 -0.024201 -1.550990 13 6 -2.708543 1.018101 0.194922 14 6 -3.637305 0.295640 0.949500 15 6 -2.009489 2.052525 0.824409 16 6 -3.862575 0.597617 2.285400 17 6 -2.230614 2.358309 2.160490 18 6 -3.160423 1.631139 2.891450 19 1 -4.197370 -0.504264 0.479860 20 1 -1.279181 2.627181 0.264232 21 1 -4.589865 0.030879 2.853211 22 1 -1.679616 3.162892 2.630965 23 1 -3.338629 1.870696 3.932406 24 1 3.733030 0.544006 -2.481804 25 1 4.252431 0.620344 -0.810397 26 6 3.481933 -2.290450 -2.425060 27 6 4.502390 -1.353862 -1.781883 28 1 1.806313 -0.775151 4.613773 29 1 4.174597 -0.589549 1.063047 30 1 -0.106331 -0.460538 0.800745 31 1 3.854768 -3.312446 -2.508197 32 1 3.257131 -1.940899 -3.436637 33 1 4.825815 -1.778264 -0.827666 34 1 2.341689 -2.823546 -0.655626 35 1 1.331372 -2.579680 -2.081667 36 1 4.016798 -0.742508 3.503280 37 1 -0.257129 -0.639992 3.246165 38 1 5.390824 -1.225271 -2.402575 39 8 -1.985550 1.966142 -2.402625 40 1 -2.555107 2.732119 -2.301558 41 8 -3.754974 -0.114131 -2.120547 42 1 -3.685329 -0.664886 -2.904019 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.35515 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. Point Number121 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 23:03:59 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.024287 -0.429657 -1.080372 2 6 0 2.042812 -0.522523 0.750159 3 6 0 3.196967 -0.596187 1.529299 4 6 0 0.802561 -0.535643 1.389625 5 6 0 3.112257 -0.683657 2.911632 6 6 0 0.716046 -0.634012 2.771654 7 6 0 1.871795 -0.705219 3.535848 8 8 0 -1.174805 -0.448437 -1.845115 9 14 0 -2.388013 0.602967 -1.587793 10 1 0 -0.254748 -0.142385 -1.795122 11 6 0 2.223549 -2.229378 -1.558344 12 6 0 3.776176 -0.022767 -1.551501 13 6 0 -2.708518 1.018537 0.194191 14 6 0 -3.637869 0.296855 0.948787 15 6 0 -2.007303 2.051221 0.824129 16 6 0 -3.861575 0.597862 2.285169 17 6 0 -2.226833 2.356012 2.160699 18 6 0 -3.157205 1.629593 2.891693 19 1 0 -4.199597 -0.501674 0.478791 20 1 0 -1.276526 2.625258 0.263926 21 1 0 -4.589332 0.031744 2.853001 22 1 0 -1.674108 3.159187 2.631555 23 1 0 -3.334128 1.868367 3.933048 24 1 0 3.728415 0.543894 -2.483176 25 1 0 4.247615 0.624288 -0.811882 26 6 0 3.485732 -2.291112 -2.422357 27 6 0 4.503374 -1.350631 -1.780421 28 1 0 1.808134 -0.773737 4.614363 29 1 0 4.174159 -0.585834 1.062290 30 1 0 -0.107138 -0.465500 0.802061 31 1 0 3.861502 -3.312163 -2.503820 32 1 0 3.260187 -1.943755 -3.434521 33 1 0 4.828020 -1.772754 -0.825619 34 1 0 2.346280 -2.825123 -0.652638 35 1 0 1.335895 -2.585659 -2.079366 36 1 0 4.017979 -0.737343 3.502698 37 1 0 -0.256272 -0.643559 3.247793 38 1 0 5.391456 -1.220326 -2.401265 39 8 0 -1.986524 1.967713 -2.403166 40 1 0 -2.555235 2.734157 -2.300884 41 8 0 -3.757803 -0.110865 -2.121482 42 1 0 -3.689208 -0.661431 -2.905177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832978 0.000000 3 C 2.865884 1.394475 0.000000 4 C 2.757667 1.395461 2.399240 0.000000 5 C 4.145394 2.416949 1.387685 2.770038 0.000000 6 C 4.073249 2.420574 2.774859 1.388224 2.400809 7 C 4.626951 2.796907 2.407116 2.403808 1.388833 8 O 3.289282 4.134489 5.524572 3.792245 6.407876 9 Si 4.559844 5.134682 6.507399 4.510124 7.221717 10 H 2.405700 3.449890 4.813735 3.378633 5.812334 11 C 1.872741 2.876666 3.626072 3.684897 4.812457 12 C 1.859203 2.924371 3.186789 4.213745 4.560386 13 C 5.110892 5.025843 6.266147 4.021469 6.645553 14 C 6.058491 5.742906 6.917333 4.539252 7.097772 15 C 5.102509 4.799277 5.881365 3.860957 6.168235 16 C 6.857553 6.202685 7.198618 4.882724 7.118221 17 C 6.027977 5.339050 6.207394 4.258339 6.189456 18 C 6.845851 6.021458 6.869186 4.756491 6.682640 19 H 6.416612 6.248339 7.471389 5.084521 7.708115 20 H 4.694146 4.600321 5.656060 3.947290 6.100876 21 H 7.708713 6.979576 7.922937 5.615684 7.734966 22 H 6.351088 5.559689 6.248614 4.618231 6.144525 23 H 7.689466 6.690188 7.382901 5.418530 7.007995 24 H 2.412408 3.799073 4.205018 4.972384 5.566910 25 H 2.475091 2.935354 2.841575 4.249761 4.106618 26 C 2.720618 3.908297 4.309495 4.981193 5.583443 27 C 2.735715 3.625461 3.637326 4.940589 4.939173 28 H 5.709213 3.879466 3.387920 3.386267 2.146659 29 H 3.039299 2.155012 1.083102 3.387822 2.134777 30 H 2.843907 2.151332 3.385714 1.085220 3.855176 31 H 3.702757 4.655975 4.907564 5.676715 6.066097 32 H 3.059733 4.584043 5.143875 5.594201 6.471738 33 H 3.119252 3.435628 3.096819 4.758369 4.254060 34 H 2.454566 2.713282 3.233059 3.434475 4.228075 35 H 2.473908 3.572461 4.521510 4.064592 5.628777 36 H 5.007395 3.394688 2.142029 3.852879 1.082854 37 H 4.896908 3.396853 3.857502 2.141393 3.385498 38 H 3.702398 4.651002 4.544741 5.991460 5.806000 39 O 4.856312 5.690368 6.993314 5.332078 7.827797 40 H 5.698367 6.407563 7.671331 5.965420 8.424502 41 O 5.883715 6.485593 7.869724 5.771068 8.535693 42 H 6.002304 6.799767 8.190741 6.215877 8.949619 6 7 8 9 10 6 C 0.000000 7 C 1.387378 0.000000 8 O 4.992426 6.188900 0.000000 9 Si 5.492730 6.790362 1.625896 0.000000 10 H 4.694633 5.766993 0.970913 2.269219 0.000000 11 C 4.854548 5.328939 3.847440 5.411982 3.248624 12 C 5.331761 5.474808 4.977913 6.195974 4.040050 13 C 4.593677 5.925983 2.943307 1.857657 3.365426 14 C 4.811022 6.168746 3.798426 2.844308 4.378068 15 C 4.291848 5.477114 3.750495 2.838971 3.839770 16 C 4.765375 6.011135 5.037135 4.143821 5.495993 17 C 4.239581 5.297256 5.001824 4.141297 5.077364 18 C 4.487805 5.581857 5.539447 4.659552 5.790544 19 H 5.425706 6.800650 3.814805 2.961898 4.567450 20 H 4.569670 5.631117 3.729076 2.958704 3.597715 21 H 5.347606 6.538773 5.827681 4.989264 6.357986 22 H 4.485625 5.322106 5.771034 4.984659 5.701792 23 H 4.900474 5.820889 6.589190 5.742478 6.807175 24 H 6.170500 6.421524 5.043155 6.181901 4.099998 25 H 5.186234 5.129801 5.623251 6.680872 4.671811 26 C 6.115136 6.373387 5.044726 6.600990 4.359087 27 C 5.964795 5.966950 5.749770 7.165534 4.909155 28 H 2.146569 1.082563 7.122402 7.613784 6.762809 29 H 3.857822 3.381364 6.089606 7.176231 5.289297 30 H 2.141337 3.383376 2.854426 3.472092 2.621365 31 H 6.700523 6.872604 5.830884 7.431271 5.243402 32 H 6.834083 7.214406 4.942807 6.465166 4.276369 33 H 5.580810 5.375993 6.231140 7.635189 5.425180 34 H 4.380000 4.718320 4.412332 5.919447 3.907390 35 H 5.265504 5.945913 3.305482 4.927116 2.929254 36 H 3.383469 2.146680 7.459731 8.291337 6.832061 37 H 1.082683 2.148359 5.178754 5.429645 5.067758 38 H 6.997308 6.921175 6.634825 8.031580 5.780051 39 O 6.391527 7.569880 2.609232 1.639683 2.796655 40 H 6.912053 8.092919 3.498888 2.253538 3.717866 41 O 6.650698 8.003188 2.619582 1.634228 3.518366 42 H 7.185640 8.509611 2.737027 2.242166 3.646525 11 12 13 14 15 11 C 0.000000 12 C 2.698116 0.000000 13 C 6.160001 6.795808 0.000000 14 C 6.857389 7.830815 1.397832 0.000000 15 C 6.473007 6.587388 1.398200 2.398351 0.000000 16 C 7.732697 8.569741 2.424603 1.388008 2.772222 17 C 7.393441 7.448163 2.426523 2.774866 1.388348 18 C 7.977907 8.399050 2.802005 2.404602 2.403095 19 H 6.956413 8.244052 2.148338 1.083552 3.382705 20 H 6.256092 5.986452 2.153373 3.386213 1.085072 21 H 8.425437 9.454328 3.403012 2.145133 3.855059 22 H 7.860256 7.571551 3.404869 3.857591 2.146018 23 H 8.822396 9.176768 3.884926 3.386402 3.385155 24 H 3.288005 1.091515 6.987681 8.130286 6.790344 25 H 3.577354 1.089941 7.039560 8.086286 6.620927 26 C 1.530829 2.447066 7.494587 8.295051 7.718093 27 C 2.453389 1.531158 7.843688 8.743148 7.793921 28 H 6.355610 6.515752 6.568890 6.651433 6.074852 29 H 3.657026 2.703208 7.120312 7.862557 6.724675 30 H 3.756977 4.562389 3.055986 3.615076 3.153570 31 H 2.179275 3.425539 8.318617 9.010331 8.618817 32 H 2.162462 2.739015 7.587369 8.474486 7.863994 33 H 2.743841 2.166965 8.101279 8.893991 8.004131 34 H 1.090999 3.271964 6.406389 6.936955 6.701736 35 H 1.089187 3.577992 5.875080 6.497456 6.411546 36 H 5.573177 5.110187 7.699032 8.136586 7.159249 37 H 5.635893 6.299146 4.254476 4.195832 4.025183 38 H 3.429918 2.182974 8.795367 9.749534 8.709066 39 O 6.004499 6.155977 2.858054 4.093202 3.228442 40 H 6.929994 6.946148 3.031871 4.203915 3.245356 41 O 6.370384 7.556022 2.781886 3.099544 4.051604 42 H 6.263633 7.613953 3.659252 3.971649 4.908667 16 17 18 19 20 16 C 0.000000 17 C 2.403948 0.000000 18 C 1.388697 1.388391 0.000000 19 H 2.141551 3.858366 3.383930 0.000000 20 H 3.857232 2.138533 3.381341 4.285816 0.000000 21 H 1.082844 3.385691 2.146067 2.464407 4.940071 22 H 3.386057 1.082728 2.146371 4.941093 2.459434 23 H 2.146599 2.145954 1.082928 4.277619 4.274232 24 H 8.963703 7.766230 8.802257 8.527593 6.076848 25 H 8.680517 7.331683 8.340172 8.619108 5.973054 26 C 9.191838 8.673728 9.366946 8.407320 7.352952 27 C 9.502527 8.635237 9.454886 9.031416 7.307140 28 H 6.281085 5.665400 5.779116 7.298617 6.324128 29 H 8.213988 7.129773 7.874245 8.394483 6.376399 30 H 4.174463 3.781525 4.249575 4.105367 3.348111 31 H 9.892857 9.536968 10.138776 9.043016 8.325426 32 H 9.481254 8.938785 9.693954 8.546461 7.425373 33 H 9.529213 8.702629 9.442363 9.209506 7.602310 34 H 7.673656 7.461393 7.918026 7.037546 6.608439 35 H 7.496511 7.422351 7.916296 6.444287 6.282470 36 H 8.084091 7.097005 7.580171 8.759459 7.058932 37 H 3.932681 3.749974 3.702627 4.820511 4.541976 38 H 10.530293 9.572880 10.450697 10.039895 8.145781 39 O 5.231902 4.586653 5.433264 4.393318 2.837224 40 H 5.225147 4.489606 5.342779 4.571774 2.867962 41 O 4.464486 5.173628 5.340584 2.666333 4.396962 42 H 5.343709 6.075081 6.255840 3.425969 5.163969 21 22 23 24 25 21 H 0.000000 22 H 4.281176 0.000000 23 H 2.472898 2.473007 0.000000 24 H 9.895554 7.885904 9.633362 0.000000 25 H 9.585098 7.304093 9.030222 1.751929 0.000000 26 C 9.921276 9.048300 10.207983 2.846024 3.416673 27 C 10.298392 8.829795 10.219203 2.164174 2.214450 28 H 6.684218 5.614752 5.821320 7.469852 6.111438 29 H 8.965870 7.119692 8.404685 3.747706 2.232109 30 H 4.954157 4.352103 5.065913 5.150061 4.770359 31 H 10.549590 9.944518 10.956653 3.858408 4.302021 32 H 10.249414 9.337268 10.597091 2.704199 3.801065 33 H 10.270102 8.863057 10.125381 3.053438 2.466348 34 H 8.279729 7.922210 8.678963 4.075713 3.941937 35 H 8.141705 8.015994 8.820237 3.959964 4.515350 36 H 8.665991 6.952819 7.812068 6.128303 4.530162 37 H 4.403102 4.104983 4.031445 7.080380 6.194626 38 H 11.348618 9.717593 11.216032 2.425879 2.690189 39 O 6.176559 5.183206 6.478696 5.890178 6.572782 40 H 6.164666 5.028517 6.341779 6.656932 7.276500 41 O 5.045519 6.134035 6.383901 7.523496 8.145073 42 H 5.869185 7.022332 7.299814 7.526754 8.308316 26 27 28 29 30 26 C 0.000000 27 C 1.527148 0.000000 28 H 7.391360 6.963505 0.000000 29 H 3.940136 2.962145 4.272073 0.000000 30 H 5.161245 5.358124 4.277490 4.290886 0.000000 31 H 1.091048 2.186987 7.831249 4.499751 5.897664 32 H 1.093619 2.152523 8.262078 4.785457 5.610058 33 H 2.149420 1.093266 6.301679 2.323901 5.358549 34 H 2.171503 2.845887 5.677948 3.361031 3.701787 35 H 2.196861 3.412856 6.950689 4.682419 3.857466 36 H 6.148477 5.340700 2.473972 2.450090 4.938008 37 H 6.990539 6.959678 2.479159 4.940493 2.456736 38 H 2.186049 1.091383 7.890417 3.725668 6.408245 39 O 6.934230 7.315600 8.435680 7.515584 4.441408 40 H 7.858840 8.171924 8.897469 8.223018 5.085200 41 O 7.570522 8.360645 8.763028 8.560258 4.690440 42 H 7.373515 8.298100 9.315410 8.807897 5.158801 31 32 33 34 35 31 H 0.000000 32 H 1.760774 0.000000 33 H 2.473923 3.048559 0.000000 34 H 2.441307 3.057925 2.701191 0.000000 35 H 2.662078 2.439546 3.798373 1.764589 0.000000 36 H 6.537005 7.081997 4.523557 4.941682 6.462916 37 H 7.560328 7.662201 6.611943 5.171640 5.889429 38 H 2.593657 2.476545 1.762185 3.860850 4.291308 39 O 7.879507 6.625048 7.932072 6.693939 5.645929 40 H 8.818939 7.548982 8.775028 7.592572 6.594726 41 O 8.273349 7.371278 8.840673 6.839922 5.663227 42 H 8.012533 7.086512 8.837577 6.795779 5.443921 36 37 38 39 40 36 H 0.000000 37 H 4.282872 0.000000 38 H 6.080830 8.008829 0.000000 39 O 8.845938 6.461103 8.037300 0.000000 40 H 9.430802 6.890719 8.876819 0.959859 0.000000 41 O 9.616999 6.432231 9.220527 2.745408 3.093946 42 H 10.023341 7.045880 9.111792 3.172309 3.630576 41 42 41 O 0.000000 42 H 0.960212 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3412186 0.1720584 0.1272774 Leave Link 202 at Thu Mar 1 23:03:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1930.1284386620 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028876369 Hartrees. Nuclear repulsion after empirical dispersion term = 1930.1255510251 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3705 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 224 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 419.290 Ang**2 GePol: Cavity volume = 523.477 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158783896 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1930.1096726354 Hartrees. Leave Link 301 at Thu Mar 1 23:04:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43101 LenP2D= 92383. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.54D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 23:04:02 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 23:04:03 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000115 0.000042 0.000069 Rot= 1.000000 0.000012 -0.000004 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46553845320 Leave Link 401 at Thu Mar 1 23:04:11 2018, MaxMem= 3087007744 cpu: 95.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2501. Iteration 1 A*A^-1 deviation from orthogonality is 6.23D-15 for 2258 74. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3502. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-12 for 2373 1608. E= -1479.02862996268 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02862996268 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.37D-06 MaxDP=3.04D-04 OVMax= 9.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.37D-06 CP: 1.00D+00 E= -1479.02865907765 Delta-E= -0.000029114972 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02865907765 IErMin= 2 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-07 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=7.89D-05 DE=-2.91D-05 OVMax= 2.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.12D+00 E= -1479.02866058726 Delta-E= -0.000001509613 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02866058726 IErMin= 3 ErrMin= 9.00D-06 ErrMax= 9.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 6.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.313D+00 0.732D+00 Coeff: -0.451D-01 0.313D+00 0.732D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=4.77D-05 DE=-1.51D-06 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.67D-07 CP: 1.00D+00 1.14D+00 9.20D-01 E= -1479.02866069458 Delta-E= -0.000000107316 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02866069458 IErMin= 4 ErrMin= 5.28D-06 ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-02-0.103D+00 0.359D+00 0.741D+00 Coeff: 0.361D-02-0.103D+00 0.359D+00 0.741D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=1.87D-05 DE=-1.07D-07 OVMax= 3.06D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.14D+00 1.08D+00 8.79D-01 E= -1479.02866073472 Delta-E= -0.000000040146 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02866073472 IErMin= 5 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-10 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.469D-01 0.845D-01 0.227D+00 0.732D+00 Coeff: 0.301D-02-0.469D-01 0.845D-01 0.227D+00 0.732D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.57D-08 MaxDP=3.19D-06 DE=-4.01D-08 OVMax= 8.20D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.45D-08 CP: 1.00D+00 1.15D+00 1.10D+00 9.12D-01 9.65D-01 E= -1479.02866073580 Delta-E= -0.000000001072 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02866073580 IErMin= 6 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 9.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-03-0.660D-02-0.927D-02-0.101D-03 0.310D+00 0.705D+00 Coeff: 0.821D-03-0.660D-02-0.927D-02-0.101D-03 0.310D+00 0.705D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.99D-06 DE=-1.07D-09 OVMax= 5.59D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.15D+00 1.11D+00 9.23D-01 1.05D+00 CP: 9.30D-01 E= -1479.02866073594 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02866073594 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-04 0.398D-02-0.145D-01-0.310D-01 0.159D-01 0.262D+00 Coeff-Com: 0.764D+00 Coeff: -0.990D-04 0.398D-02-0.145D-01-0.310D-01 0.159D-01 0.262D+00 Coeff: 0.764D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.56D-09 MaxDP=6.66D-07 DE=-1.45D-10 OVMax= 1.37D-06 Error on total polarization charges = 0.00898 SCF Done: E(RM062X) = -1479.02866074 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0036 KE= 1.473796279326D+03 PE=-7.339920875466D+03 EE= 2.456986262769D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.96 (included in total energy above) Leave Link 502 at Thu Mar 1 23:16:42 2018, MaxMem= 3087007744 cpu: 8948.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 23:16:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57150989D+02 Leave Link 801 at Thu Mar 1 23:16:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 23:16:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 23:16:43 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 23:16:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 23:16:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43101 LenP2D= 92383. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 23:17:06 2018, MaxMem= 3087007744 cpu: 264.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 23:17:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 23:21:09 2018, MaxMem= 3087007744 cpu: 2912.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.84442522D-01-4.79704802D-02 3.57595764D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000135935 -0.000247356 0.000016467 2 6 -0.000021575 -0.000030874 0.000012553 3 6 -0.000009463 0.000064425 -0.000010838 4 6 -0.000010903 -0.000091455 0.000028352 5 6 0.000021231 0.000092123 -0.000002666 6 6 0.000021005 -0.000063993 0.000036867 7 6 0.000032076 0.000026065 0.000012279 8 8 -0.000123560 0.000003925 -0.000107817 9 14 -0.000120821 0.000095315 -0.000090665 10 1 -0.000013983 -0.000008181 -0.000002255 11 6 0.000103913 -0.000090235 0.000070080 12 6 -0.000092386 0.000042292 -0.000015140 13 6 0.000002594 0.000015321 -0.000021371 14 6 -0.000017399 0.000037689 -0.000020894 15 6 0.000067545 -0.000041837 -0.000008412 16 6 0.000032832 0.000009572 -0.000006888 17 6 0.000118594 -0.000070897 0.000005700 18 6 0.000099325 -0.000049895 0.000007037 19 1 -0.000004695 0.000008219 -0.000001618 20 1 0.000006757 -0.000005204 -0.000000913 21 1 0.000001543 0.000002434 -0.000000421 22 1 0.000013275 -0.000011189 0.000000332 23 1 0.000011640 -0.000006665 0.000000464 24 1 -0.000011183 -0.000003199 -0.000002024 25 1 -0.000016838 0.000006168 -0.000007601 26 6 0.000123365 -0.000019616 0.000083572 27 6 0.000023249 0.000101833 0.000041666 28 1 0.000004190 0.000004004 0.000001036 29 1 -0.000004228 0.000009979 -0.000001456 30 1 0.000001801 -0.000013473 0.000005578 31 1 0.000015984 0.000008546 0.000011903 32 1 0.000009567 -0.000008177 0.000006634 33 1 0.000003447 0.000017034 0.000002434 34 1 0.000010750 -0.000002318 0.000007189 35 1 0.000017455 -0.000012741 0.000008648 36 1 -0.000001393 0.000014255 -0.000003871 37 1 0.000004701 -0.000009500 0.000003992 38 1 -0.000001328 0.000012287 0.000003029 39 8 -0.000037089 0.000064480 -0.000021639 40 1 0.000000924 0.000003769 0.000001691 41 8 -0.000115175 0.000137714 -0.000038608 42 1 -0.000009807 0.000009356 -0.000002405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247356 RMS 0.000050884 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 23:21:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 300 Point Number: 121 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.024287 -0.429657 -1.080372 2 6 2.042812 -0.522523 0.750159 3 6 3.196967 -0.596187 1.529299 4 6 0.802561 -0.535643 1.389625 5 6 3.112257 -0.683657 2.911632 6 6 0.716046 -0.634012 2.771654 7 6 1.871795 -0.705219 3.535848 8 8 -1.174805 -0.448437 -1.845115 9 14 -2.388013 0.602967 -1.587793 10 1 -0.254748 -0.142385 -1.795122 11 6 2.223549 -2.229378 -1.558344 12 6 3.776176 -0.022767 -1.551501 13 6 -2.708518 1.018537 0.194191 14 6 -3.637869 0.296855 0.948787 15 6 -2.007303 2.051221 0.824129 16 6 -3.861575 0.597862 2.285169 17 6 -2.226833 2.356012 2.160699 18 6 -3.157205 1.629593 2.891693 19 1 -4.199597 -0.501674 0.478791 20 1 -1.276526 2.625258 0.263926 21 1 -4.589332 0.031744 2.853001 22 1 -1.674108 3.159187 2.631555 23 1 -3.334128 1.868367 3.933048 24 1 3.728415 0.543894 -2.483176 25 1 4.247615 0.624288 -0.811882 26 6 3.485732 -2.291112 -2.422357 27 6 4.503374 -1.350631 -1.780421 28 1 1.808134 -0.773737 4.614363 29 1 4.174159 -0.585834 1.062290 30 1 -0.107138 -0.465500 0.802061 31 1 3.861502 -3.312163 -2.503820 32 1 3.260187 -1.943755 -3.434521 33 1 4.828020 -1.772754 -0.825619 34 1 2.346280 -2.825123 -0.652638 35 1 1.335895 -2.585659 -2.079366 36 1 4.017979 -0.737343 3.502698 37 1 -0.256272 -0.643559 3.247793 38 1 5.391456 -1.220326 -2.401265 39 8 -1.986524 1.967713 -2.403166 40 1 -2.555235 2.734157 -2.300884 41 8 -3.757803 -0.110865 -2.121482 42 1 -3.689208 -0.661431 -2.905177 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.46666 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. Point Number122 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 23:21:09 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.022511 -0.432672 -1.080161 2 6 0 2.042027 -0.523535 0.750460 3 6 0 3.196746 -0.594092 1.529074 4 6 0 0.802139 -0.538607 1.390560 5 6 0 3.112950 -0.680654 2.911505 6 6 0 0.716561 -0.636078 2.772726 7 6 0 1.872848 -0.704344 3.536367 8 8 0 -1.177912 -0.448486 -1.847669 9 14 0 -2.389622 0.604276 -1.589005 10 1 0 -0.257241 -0.144590 -1.795841 11 6 0 2.226907 -2.232362 -1.556123 12 6 0 3.773161 -0.021309 -1.552062 13 6 0 -2.708451 1.018968 0.193480 14 6 0 -3.638390 0.298063 0.948094 15 6 0 -2.005102 2.049929 0.823860 16 6 0 -3.860556 0.598113 2.284947 17 6 0 -2.223064 2.353741 2.160908 18 6 0 -3.153996 1.628071 2.891937 19 1 0 -4.201760 -0.499105 0.477748 20 1 0 -1.273856 2.623347 0.263632 21 1 0 -4.588777 0.032613 2.852799 22 1 0 -1.668635 3.155525 2.632136 23 1 0 -3.329653 1.866072 3.933681 24 1 0 3.723650 0.543847 -2.484564 25 1 0 4.242712 0.628228 -0.813410 26 6 0 3.489471 -2.291705 -2.419770 27 6 0 4.504293 -1.347326 -1.779113 28 1 0 1.809880 -0.772180 4.614967 29 1 0 4.173671 -0.581993 1.061561 30 1 0 -0.107982 -0.470635 0.803362 31 1 0 3.868215 -3.311781 -2.499628 32 1 0 3.263104 -1.946512 -3.432486 33 1 0 4.830233 -1.767186 -0.823764 34 1 0 2.350962 -2.826734 -0.649695 35 1 0 1.340408 -2.591677 -2.077027 36 1 0 4.019086 -0.731934 3.502149 37 1 0 -0.255472 -0.647198 3.249407 38 1 0 5.391972 -1.215252 -2.400165 39 8 0 -1.987281 1.969207 -2.403668 40 1 0 -2.555113 2.736149 -2.300237 41 8 0 -3.760577 -0.107544 -2.122428 42 1 0 -3.693027 -0.657950 -2.906324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832979 0.000000 3 C 2.865831 1.394486 0.000000 4 C 2.757715 1.395449 2.399251 0.000000 5 C 4.145353 2.416956 1.387671 2.770072 0.000000 6 C 4.073281 2.420555 2.774843 1.388238 2.400818 7 C 4.626936 2.796890 2.407091 2.403825 1.388836 8 O 3.291204 4.138105 5.528220 3.796689 6.412108 9 Si 4.560822 5.136591 6.508917 4.513461 7.223845 10 H 2.406752 3.451649 4.815302 3.380930 5.814177 11 C 1.872753 2.876560 3.625321 3.685338 4.811712 12 C 1.859217 2.924152 3.186492 4.213502 4.560048 13 C 5.109933 5.025593 6.265550 4.022845 6.645682 14 C 6.057523 5.742928 6.917554 4.540274 7.098835 15 C 5.100027 4.796599 5.877703 3.860346 6.165128 16 C 6.855432 6.201067 7.197097 4.881883 7.117415 17 C 6.024411 5.334706 6.201876 4.255698 6.184173 18 C 6.842546 6.017806 6.864934 4.753906 6.678712 19 H 6.416622 6.249788 7.473432 5.086628 7.711103 20 H 4.691595 4.597277 5.651508 3.946857 6.096862 21 H 7.706737 6.978302 7.922081 5.614839 7.734908 22 H 6.346721 5.553846 6.240858 4.614417 6.136601 23 H 7.685603 6.685662 7.377562 5.414947 7.002699 24 H 2.412429 3.799018 4.204976 4.972275 5.566859 25 H 2.475068 2.935177 2.841715 4.249298 4.106645 26 C 2.720759 3.907925 4.308242 4.981338 5.582092 27 C 2.735758 3.624931 3.636089 4.940324 4.937832 28 H 5.709199 3.879449 3.387897 3.386280 2.146660 29 H 3.039204 2.155018 1.083096 3.387824 2.134750 30 H 2.843958 2.151311 3.385724 1.085239 3.855227 31 H 3.702807 4.655357 4.905828 5.676697 6.064125 32 H 3.060100 4.583986 5.143007 5.594669 6.470793 33 H 3.119290 3.434958 3.095202 4.757959 4.252275 34 H 2.454530 2.713042 3.232193 3.434679 4.227106 35 H 2.473925 3.572697 4.521095 4.065586 5.628442 36 H 5.007338 3.394700 2.142025 3.852912 1.082854 37 H 4.896977 3.396842 3.857483 2.141412 3.385493 38 H 3.702447 4.650488 4.543543 5.991162 5.804617 39 O 4.857893 5.691890 6.993646 5.335369 7.828485 40 H 5.699530 6.408275 7.670593 5.968010 8.423997 41 O 5.885247 6.488201 7.872390 5.774537 8.538988 42 H 6.004414 6.803013 8.194254 6.219644 8.953713 6 7 8 9 10 6 C 0.000000 7 C 1.387375 0.000000 8 O 4.997226 6.193581 0.000000 9 Si 5.496503 6.793422 1.625871 0.000000 10 H 4.696983 5.769146 0.970913 2.269500 0.000000 11 C 4.854710 5.328570 3.854868 5.418481 3.253805 12 C 5.331467 5.474471 4.978251 6.194564 4.039650 13 C 4.595910 5.927310 2.943171 1.857653 3.364475 14 C 4.813262 6.170715 3.798365 2.844303 4.376903 15 C 4.291871 5.475601 3.750119 2.838960 3.838459 16 C 4.765622 6.011187 5.036910 4.143814 5.494389 17 C 4.237302 5.293417 5.001351 4.141283 5.075626 18 C 4.485731 5.578943 5.539030 4.659535 5.788676 19 H 5.429140 6.804273 3.814942 2.961885 4.566631 20 H 4.569591 5.629038 3.728666 2.958690 3.596722 21 H 5.347913 6.539341 5.827509 4.989259 6.356372 22 H 4.481649 5.315856 5.770472 4.984649 5.699980 23 H 4.896980 5.816435 6.588716 5.742461 6.805138 24 H 6.170406 6.421453 5.041395 6.178816 4.098265 25 H 5.185807 5.129578 5.622470 6.677573 4.670332 26 C 6.114912 6.372500 5.050665 6.606104 4.363169 27 C 5.964229 5.965925 5.753265 7.167353 4.911116 28 H 2.146561 1.082563 7.127225 7.617068 6.765006 29 H 3.857800 3.381334 6.092690 7.177015 5.290467 30 H 2.141410 3.383434 2.858882 3.476310 2.623821 31 H 6.700002 6.871205 5.838399 7.438095 5.248410 32 H 6.834235 7.213925 4.947560 6.469795 4.279995 33 H 5.580004 5.374616 6.235796 7.637783 5.427720 34 H 4.379864 4.717653 4.420878 5.926826 3.912834 35 H 5.266275 5.946067 3.314786 4.936132 2.935946 36 H 3.383478 2.146688 7.463892 8.293181 6.833787 37 H 1.082680 2.148339 5.183683 5.434245 5.070221 38 H 6.996693 6.920092 6.637511 8.032551 5.781447 39 O 6.394789 7.571822 2.609493 1.639693 2.798326 40 H 6.914529 8.093811 3.499056 2.253468 3.719313 41 O 6.654821 8.007098 2.619522 1.634241 3.518721 42 H 7.190031 8.514070 2.736865 2.242188 3.647100 11 12 13 14 15 11 C 0.000000 12 C 2.698087 0.000000 13 C 6.163604 6.792671 0.000000 14 C 6.861185 7.828401 1.397831 0.000000 15 C 6.473967 6.582048 1.398199 2.398353 0.000000 16 C 7.734508 8.566210 2.424603 1.388008 2.772229 17 C 7.392625 7.441890 2.426519 2.774865 1.388347 18 C 7.977612 8.393752 2.801997 2.404596 2.403094 19 H 6.961938 8.243045 2.148332 1.083553 3.382702 20 H 6.256578 5.980245 2.153372 3.386214 1.085073 21 H 8.427471 9.451334 3.403014 2.145135 3.855066 22 H 7.857868 7.563923 3.404869 3.857592 2.146022 23 H 8.821025 9.170908 3.884917 3.386400 3.385148 24 H 3.287792 1.091519 6.983522 8.126695 6.784729 25 H 3.577439 1.089946 7.034570 8.082306 6.613401 26 C 1.530841 2.447059 7.496924 8.297940 7.717594 27 C 2.453467 1.531152 7.843095 8.743469 7.790317 28 H 6.355186 6.515406 6.570622 6.653948 6.073786 29 H 3.655937 2.702924 7.119005 7.862293 6.720175 30 H 3.758000 4.562147 3.058318 3.616023 3.154794 31 H 2.179275 3.425511 8.322305 9.014814 8.619128 32 H 2.162441 2.739080 7.589543 8.476922 7.863970 33 H 2.744092 2.167003 8.101184 8.895071 8.000427 34 H 1.091000 3.272205 6.410775 6.941874 6.702873 35 H 1.089187 3.577802 5.880919 6.503105 6.414989 36 H 5.572191 5.109845 7.698877 8.137631 7.155616 37 H 5.636318 6.298867 4.258158 4.199249 4.027279 38 H 3.429950 2.182963 8.794065 9.749277 8.704738 39 O 6.010898 6.153867 2.858009 4.093066 3.228587 40 H 6.935958 6.943370 3.031640 4.203499 3.245519 41 O 6.378521 7.555790 2.781983 3.099605 4.051790 42 H 6.272753 7.614677 3.659266 3.971585 4.908766 16 17 18 19 20 16 C 0.000000 17 C 2.403954 0.000000 18 C 1.388696 1.388392 0.000000 19 H 2.141559 3.858367 3.383932 0.000000 20 H 3.857240 2.138537 3.381343 4.285810 0.000000 21 H 1.082845 3.385697 2.146069 2.464422 4.940080 22 H 3.386061 1.082730 2.146370 4.941096 2.459447 23 H 2.146602 2.145946 1.082927 4.277628 4.274229 24 H 8.959428 7.760125 8.796835 8.524973 6.070582 25 H 8.675464 7.323266 8.333101 8.616675 5.964315 26 C 9.192840 8.671554 9.365603 8.412138 7.351712 27 C 9.501159 8.630122 9.450983 9.033729 7.302470 28 H 6.281762 5.662016 5.776686 7.302805 6.322432 29 H 8.212072 7.123574 7.869520 8.396162 6.370749 30 H 4.173623 3.780688 4.247930 4.106805 3.350118 31 H 9.895117 9.535325 10.138173 9.049885 8.324797 32 H 9.482125 8.937353 9.693045 8.550386 7.424884 33 H 9.528302 8.697086 9.438331 9.212972 7.597310 34 H 7.676240 7.460464 7.917891 7.044654 6.608847 35 H 7.500107 7.423987 7.918114 6.451461 6.285661 36 H 8.083277 7.091175 7.575954 8.762620 7.054158 37 H 3.934159 3.749917 3.702171 4.824646 4.544054 38 H 10.528430 9.567125 10.446262 10.041661 8.140266 39 O 5.231842 4.586809 5.433325 4.393068 2.837492 40 H 5.224872 4.489800 5.342767 4.571161 2.868408 41 O 4.464628 5.173861 5.340801 2.666248 4.397138 42 H 5.343694 6.075189 6.255899 3.425783 5.164099 21 22 23 24 25 21 H 0.000000 22 H 4.281179 0.000000 23 H 2.472907 2.472992 0.000000 24 H 9.891676 7.878973 9.627629 0.000000 25 H 9.580765 7.294042 9.022630 1.751942 0.000000 26 C 9.922729 9.044343 10.205582 2.845944 3.416691 27 C 10.297707 8.822689 10.214336 2.164163 2.214457 28 H 6.685488 5.608792 5.817158 7.469791 6.111227 29 H 8.964751 7.111138 8.398926 3.747671 2.232693 30 H 4.952876 4.350757 5.063424 5.149858 4.769695 31 H 10.552449 9.940712 10.954768 3.858367 4.302006 32 H 10.250550 9.334478 10.595313 2.704172 3.801115 33 H 10.270061 8.855033 10.120157 3.053466 2.466434 34 H 8.282712 7.919280 8.677508 4.075762 3.942371 35 H 8.145264 8.016289 8.820975 3.959475 4.515295 36 H 8.666112 6.944022 7.806397 6.128265 4.530354 37 H 4.404200 4.103505 4.029311 7.080284 6.194099 38 H 11.347518 9.709785 11.210661 2.425871 2.690169 39 O 6.176457 5.183455 6.478780 5.886673 6.568101 40 H 6.164307 5.028919 6.341820 6.653046 7.270791 41 O 5.045636 6.134307 6.384145 7.521244 8.142944 42 H 5.869136 7.022485 7.299891 7.525243 8.307256 26 27 28 29 30 26 C 0.000000 27 C 1.527140 0.000000 28 H 7.390365 6.962393 0.000000 29 H 3.938389 2.960486 4.272045 0.000000 30 H 5.162030 5.358251 4.277552 4.290876 0.000000 31 H 1.091045 2.186966 7.829673 4.497456 5.898475 32 H 1.093615 2.152491 8.261501 4.784088 5.611136 33 H 2.149418 1.093257 6.300187 2.321682 5.358596 34 H 2.171549 2.846238 5.677202 3.359989 3.702565 35 H 2.196800 3.412819 6.950809 4.681553 3.859183 36 H 6.146747 5.339088 2.473979 2.450071 4.938059 37 H 6.990606 6.959279 2.479123 4.940468 2.456840 38 H 2.186011 1.091386 7.889219 3.724087 6.408318 39 O 6.939052 7.316419 8.437705 7.514902 4.446305 40 H 7.863243 8.171997 8.898403 8.221209 5.089620 41 O 7.577742 8.364389 8.767224 8.562428 4.693989 42 H 7.382016 8.303126 9.320131 8.811062 5.162306 31 32 33 34 35 31 H 0.000000 32 H 1.760779 0.000000 33 H 2.473817 3.048521 0.000000 34 H 2.441225 3.057895 2.701800 0.000000 35 H 2.662133 2.439317 3.798596 1.764582 0.000000 36 H 6.534501 7.080669 4.521419 4.940509 6.462288 37 H 7.560173 7.662656 6.611315 5.171738 5.890563 38 H 2.593678 2.476390 1.762165 3.861187 4.291170 39 O 7.885739 6.630072 7.933172 6.700584 5.655251 40 H 8.824758 7.553869 8.775154 7.598653 6.603834 41 O 8.282988 7.377679 8.845505 6.849369 5.673890 42 H 8.023752 7.094011 8.843835 6.806306 5.455501 36 37 38 39 40 36 H 0.000000 37 H 4.282862 0.000000 38 H 6.079122 8.008369 0.000000 39 O 8.845976 6.465446 8.037049 0.000000 40 H 9.429495 6.894485 8.875793 0.959859 0.000000 41 O 9.620233 6.436894 9.223520 2.745282 3.093760 42 H 10.027497 7.050527 9.116139 3.172411 3.630716 41 42 41 O 0.000000 42 H 0.960210 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3411179 0.1720531 0.1272612 Leave Link 202 at Thu Mar 1 23:21:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1930.0253259523 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028877810 Hartrees. Nuclear repulsion after empirical dispersion term = 1930.0224381713 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3707 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 224 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 419.315 Ang**2 GePol: Cavity volume = 523.530 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158829992 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1930.0065551721 Hartrees. Leave Link 301 at Thu Mar 1 23:21:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43102 LenP2D= 92381. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.54D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 23:21:13 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 23:21:14 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000114 0.000045 0.000066 Rot= 1.000000 0.000014 -0.000006 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46558542345 Leave Link 401 at Thu Mar 1 23:21:22 2018, MaxMem= 3087007744 cpu: 95.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 7.49D-15 for 2112 970. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-12 for 2374 1609. E= -1479.02864631241 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02864631241 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 2.19D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.47D-06 MaxDP=3.08D-04 OVMax= 9.61D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.47D-06 CP: 1.00D+00 E= -1479.02867598152 Delta-E= -0.000029669103 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02867598152 IErMin= 2 ErrMin= 3.69D-05 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-07 BMatP= 2.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=8.08D-05 DE=-2.97D-05 OVMax= 2.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.74D-06 CP: 1.00D+00 1.12D+00 E= -1479.02867752356 Delta-E= -0.000001542044 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02867752356 IErMin= 3 ErrMin= 8.90D-06 ErrMax= 8.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 6.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.311D+00 0.734D+00 Coeff: -0.451D-01 0.311D+00 0.734D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=7.26D-07 MaxDP=4.82D-05 DE=-1.54D-06 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.75D-07 CP: 1.00D+00 1.14D+00 9.21D-01 E= -1479.02867763295 Delta-E= -0.000000109392 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02867763295 IErMin= 4 ErrMin= 5.36D-06 ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-02-0.103D+00 0.360D+00 0.740D+00 Coeff: 0.361D-02-0.103D+00 0.360D+00 0.740D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=1.88D-05 DE=-1.09D-07 OVMax= 3.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.14D+00 1.09D+00 8.79D-01 E= -1479.02867767403 Delta-E= -0.000000041081 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02867767403 IErMin= 5 ErrMin= 7.81D-07 ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-10 BMatP= 4.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.468D-01 0.843D-01 0.227D+00 0.733D+00 Coeff: 0.301D-02-0.468D-01 0.843D-01 0.227D+00 0.733D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=3.17D-06 DE=-4.11D-08 OVMax= 8.27D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.51D-08 CP: 1.00D+00 1.14D+00 1.10D+00 9.12D-01 9.63D-01 E= -1479.02867767510 Delta-E= -0.000000001069 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02867767510 IErMin= 6 ErrMin= 3.91D-07 ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 9.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-03-0.668D-02-0.911D-02 0.306D-03 0.311D+00 0.704D+00 Coeff: 0.826D-03-0.668D-02-0.911D-02 0.306D-03 0.311D+00 0.704D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=2.00D-06 DE=-1.07D-09 OVMax= 5.61D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.15D+00 1.11D+00 9.23D-01 1.05D+00 CP: 9.31D-01 E= -1479.02867767525 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02867767525 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-04 0.399D-02-0.145D-01-0.310D-01 0.156D-01 0.262D+00 Coeff-Com: 0.764D+00 Coeff: -0.999D-04 0.399D-02-0.145D-01-0.310D-01 0.156D-01 0.262D+00 Coeff: 0.764D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.63D-09 MaxDP=6.74D-07 DE=-1.49D-10 OVMax= 1.37D-06 Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1479.02867768 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0036 KE= 1.473796030546D+03 PE=-7.339714137381D+03 EE= 2.456882873988D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.97 (included in total energy above) Leave Link 502 at Thu Mar 1 23:33:56 2018, MaxMem= 3087007744 cpu: 8986.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 23:33:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57324321D+02 Leave Link 801 at Thu Mar 1 23:33:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 23:33:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 23:33:57 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 23:33:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 23:33:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43102 LenP2D= 92381. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 23:34:19 2018, MaxMem= 3087007744 cpu: 263.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 23:34:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 23:38:23 2018, MaxMem= 3087007744 cpu: 2917.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.88352968D-01-4.79939831D-02 3.60035061D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000135350 -0.000245000 0.000016570 2 6 -0.000021983 -0.000030812 0.000012659 3 6 -0.000010980 0.000064965 -0.000010236 4 6 -0.000011766 -0.000091443 0.000027336 5 6 0.000018625 0.000093865 -0.000001896 6 6 0.000019101 -0.000063094 0.000036074 7 6 0.000029115 0.000028130 0.000011859 8 8 -0.000119897 -0.000000950 -0.000100831 9 14 -0.000111666 0.000089569 -0.000085497 10 1 -0.000013488 -0.000008350 -0.000002031 11 6 0.000101754 -0.000088288 0.000067280 12 6 -0.000092798 0.000041708 -0.000016210 13 6 0.000003786 0.000014660 -0.000020109 14 6 -0.000015597 0.000036454 -0.000019782 15 6 0.000066125 -0.000040292 -0.000007909 16 6 0.000032517 0.000009498 -0.000006350 17 6 0.000114944 -0.000068125 0.000005641 18 6 0.000096328 -0.000047714 0.000006849 19 1 -0.000004390 0.000007881 -0.000001528 20 1 0.000006600 -0.000005030 -0.000000867 21 1 0.000001546 0.000002371 -0.000000376 22 1 0.000012834 -0.000010699 0.000000349 23 1 0.000011229 -0.000006364 0.000000510 24 1 -0.000011230 -0.000003021 -0.000002079 25 1 -0.000016664 0.000005882 -0.000007549 26 6 0.000118144 -0.000017027 0.000077952 27 6 0.000020398 0.000101412 0.000035805 28 1 0.000003855 0.000004250 0.000000991 29 1 -0.000004467 0.000010004 -0.000001352 30 1 0.000001865 -0.000013402 0.000005511 31 1 0.000015352 0.000008915 0.000011142 32 1 0.000008980 -0.000007759 0.000006276 33 1 0.000003323 0.000016722 0.000001823 34 1 0.000010671 -0.000002265 0.000006814 35 1 0.000016975 -0.000012380 0.000008487 36 1 -0.000001889 0.000014483 -0.000003890 37 1 0.000004623 -0.000009410 0.000003831 38 1 -0.000001965 0.000012395 0.000002633 39 8 -0.000027027 0.000059077 -0.000019414 40 1 0.000001338 0.000003769 0.000001611 41 8 -0.000109514 0.000136290 -0.000037752 42 1 -0.000009358 0.000009123 -0.000002344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245000 RMS 0.000049474 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 23:38:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 300 Point Number: 122 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.022511 -0.432672 -1.080161 2 6 2.042027 -0.523535 0.750460 3 6 3.196746 -0.594092 1.529074 4 6 0.802139 -0.538607 1.390560 5 6 3.112950 -0.680654 2.911505 6 6 0.716561 -0.636078 2.772726 7 6 1.872848 -0.704344 3.536367 8 8 -1.177912 -0.448486 -1.847669 9 14 -2.389622 0.604276 -1.589005 10 1 -0.257241 -0.144590 -1.795841 11 6 2.226907 -2.232362 -1.556123 12 6 3.773161 -0.021309 -1.552062 13 6 -2.708451 1.018968 0.193480 14 6 -3.638390 0.298063 0.948094 15 6 -2.005102 2.049929 0.823860 16 6 -3.860556 0.598113 2.284947 17 6 -2.223064 2.353741 2.160908 18 6 -3.153996 1.628071 2.891937 19 1 -4.201760 -0.499105 0.477748 20 1 -1.273856 2.623347 0.263632 21 1 -4.588777 0.032613 2.852799 22 1 -1.668635 3.155525 2.632136 23 1 -3.329653 1.866072 3.933681 24 1 3.723650 0.543847 -2.484564 25 1 4.242712 0.628228 -0.813410 26 6 3.489471 -2.291705 -2.419770 27 6 4.504293 -1.347326 -1.779113 28 1 1.809880 -0.772180 4.614967 29 1 4.173671 -0.581993 1.061561 30 1 -0.107982 -0.470635 0.803362 31 1 3.868215 -3.311781 -2.499628 32 1 3.263104 -1.946512 -3.432486 33 1 4.830233 -1.767186 -0.823764 34 1 2.350962 -2.826734 -0.649695 35 1 1.340408 -2.591677 -2.077027 36 1 4.019086 -0.731934 3.502149 37 1 -0.255472 -0.647198 3.249407 38 1 5.391972 -1.215252 -2.400165 39 8 -1.987281 1.969207 -2.403668 40 1 -2.555113 2.736149 -2.300237 41 8 -3.760577 -0.107544 -2.122428 42 1 -3.693027 -0.657950 -2.906324 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.57816 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. Point Number123 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 23:38:23 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.020689 -0.435739 -1.079943 2 6 0 2.041202 -0.524574 0.750765 3 6 0 3.196474 -0.591926 1.528861 4 6 0 0.801676 -0.541644 1.391492 5 6 0 3.113582 -0.677519 2.911394 6 6 0 0.717024 -0.638164 2.773795 7 6 0 1.873841 -0.703383 3.536894 8 8 0 -1.181003 -0.448662 -1.850121 9 14 0 -2.391148 0.605542 -1.590178 10 1 0 -0.259714 -0.146951 -1.796501 11 6 0 2.230270 -2.235361 -1.553929 12 6 0 3.770053 -0.019822 -1.552673 13 6 0 -2.708340 1.019393 0.192790 14 6 0 -3.638866 0.299264 0.947421 15 6 0 -2.002888 2.048650 0.823603 16 6 0 -3.859519 0.598374 2.284736 17 6 0 -2.219310 2.351501 2.161118 18 6 0 -3.150797 1.626576 2.892180 19 1 0 -4.203855 -0.496560 0.476737 20 1 0 -1.271174 2.621448 0.263349 21 1 0 -4.588202 0.033489 2.852609 22 1 0 -1.663202 3.151908 2.632709 23 1 0 -3.325210 1.863815 3.934306 24 1 0 3.718736 0.543865 -2.485971 25 1 0 4.237721 0.632170 -0.814983 26 6 0 3.493154 -2.292227 -2.417297 27 6 0 4.505146 -1.343943 -1.777952 28 1 0 1.811560 -0.770489 4.615579 29 1 0 4.173132 -0.578047 1.060852 30 1 0 -0.108861 -0.475911 0.804651 31 1 0 3.874908 -3.311296 -2.495618 32 1 0 3.265889 -1.949167 -3.430533 33 1 0 4.832445 -1.761556 -0.822093 34 1 0 2.355726 -2.828376 -0.646802 35 1 0 1.344910 -2.597726 -2.074661 36 1 0 4.020124 -0.726308 3.501625 37 1 0 -0.254724 -0.650892 3.251010 38 1 0 5.392375 -1.210043 -2.399262 39 8 0 -1.987818 1.970618 -2.404129 40 1 0 -2.554736 2.738089 -2.299616 41 8 0 -3.763296 -0.104172 -2.123381 42 1 0 -3.696787 -0.654446 -2.907457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832977 0.000000 3 C 2.865786 1.394497 0.000000 4 C 2.757754 1.395439 2.399262 0.000000 5 C 4.145316 2.416962 1.387657 2.770103 0.000000 6 C 4.073306 2.420538 2.774829 1.388252 2.400827 7 C 4.626920 2.796873 2.407068 2.403840 1.388840 8 O 3.293048 4.141615 5.531758 3.801015 6.416218 9 Si 4.561679 5.138376 6.510289 4.516693 7.225818 10 H 2.407714 3.453314 4.816770 3.383139 5.815917 11 C 1.872759 2.876482 3.624641 3.685792 4.811051 12 C 1.859229 2.923957 3.186243 4.213273 4.559760 13 C 5.108912 5.025269 6.264844 4.024169 6.645682 14 C 6.056484 5.742870 6.917670 4.541226 7.099777 15 C 5.097533 4.793898 5.873960 3.859754 6.161910 16 C 6.853269 6.199402 7.195498 4.881010 7.116511 17 C 6.020862 5.330373 6.196308 4.253113 6.178804 18 C 6.839238 6.014147 6.860630 4.751345 6.674703 19 H 6.416534 6.251130 7.475355 5.088629 7.713960 20 H 4.689050 4.594221 5.646873 3.946462 6.092734 21 H 7.704711 6.976975 7.921151 5.613949 7.734756 22 H 6.342401 5.548049 6.233076 4.610701 6.128608 23 H 7.681750 6.681147 7.372191 5.411407 6.997340 24 H 2.412447 3.798965 4.204956 4.972152 5.566824 25 H 2.475049 2.935016 2.841868 4.248857 4.106685 26 C 2.720885 3.907605 4.307111 4.981513 5.580887 27 C 2.735796 3.624471 3.634992 4.940117 4.936652 28 H 5.709183 3.879433 3.387875 3.386292 2.146661 29 H 3.039123 2.155026 1.083091 3.387826 2.134724 30 H 2.843992 2.151289 3.385732 1.085256 3.855275 31 H 3.702850 4.654815 4.904251 5.676739 6.062357 32 H 3.060434 4.583947 5.142228 5.595122 6.469955 33 H 3.119335 3.434391 3.093771 4.757652 4.250711 34 H 2.454501 2.712862 3.231420 3.434947 4.226262 35 H 2.473930 3.572928 4.520719 4.066547 5.628156 36 H 5.007289 3.394710 2.142021 3.852943 1.082854 37 H 4.897036 3.396831 3.857466 2.141430 3.385489 38 H 3.702488 4.650043 4.542489 5.990918 5.803408 39 O 4.859233 5.693184 6.993707 5.338490 7.828901 40 H 5.700465 6.408779 7.669593 5.970463 8.423231 41 O 5.886695 6.490736 7.874972 5.777948 8.542197 42 H 6.006427 6.806172 8.197675 6.223332 8.957716 6 7 8 9 10 6 C 0.000000 7 C 1.387372 0.000000 8 O 5.001901 6.198135 0.000000 9 Si 5.500163 6.796343 1.625844 0.000000 10 H 4.699246 5.771202 0.970916 2.269764 0.000000 11 C 4.854910 5.328271 3.862228 5.424901 3.258882 12 C 5.331197 5.474173 4.978487 6.192971 4.039138 13 C 4.598065 5.928522 2.943031 1.857649 3.363542 14 C 4.815411 6.172569 3.798253 2.844295 4.375715 15 C 4.291869 5.473999 3.749781 2.838951 3.837221 16 C 4.765810 6.011146 5.036643 4.143805 5.492777 17 C 4.235036 5.289515 5.000903 4.141270 5.073956 18 C 4.483648 5.575962 5.538603 4.659517 5.786837 19 H 5.432456 6.807770 3.814997 2.961870 4.565752 20 H 4.569501 5.626874 3.728332 2.958679 3.595840 21 H 5.348154 6.539818 5.827276 4.989252 6.354730 22 H 4.477726 5.309566 5.769955 4.984642 5.698258 23 H 4.893500 5.811934 6.588230 5.742442 6.803132 24 H 6.170300 6.421383 5.039529 6.175511 4.096420 25 H 5.185402 5.129373 5.621590 6.674096 4.668761 26 C 6.114757 6.371734 5.056497 6.611067 4.367105 27 C 5.963757 5.965038 5.756650 7.169004 4.912944 28 H 2.146553 1.082563 7.131920 7.620212 6.767107 29 H 3.857781 3.381306 6.095675 7.177647 5.291543 30 H 2.141481 3.383490 2.863222 3.480457 2.626206 31 H 6.699596 6.869985 5.845817 7.444791 5.253279 32 H 6.834408 7.213516 4.952177 6.474219 4.283447 33 H 5.579347 5.373438 6.240359 7.640249 5.430147 34 H 4.379824 4.717110 4.429386 5.934186 3.918210 35 H 5.267035 5.946248 3.324023 4.945077 2.942531 36 H 3.383486 2.146695 7.467930 8.294859 6.835408 37 H 1.082678 2.148319 5.188490 5.438753 5.072608 38 H 6.996176 6.919157 6.640071 8.033318 5.782697 39 O 6.397876 7.573536 2.609750 1.639703 2.799939 40 H 6.916863 8.094497 3.499225 2.253402 3.720714 41 O 6.658885 8.010935 2.619462 1.634255 3.519058 42 H 7.194346 8.518448 2.736691 2.242206 3.647636 11 12 13 14 15 11 C 0.000000 12 C 2.698063 0.000000 13 C 6.167198 6.789418 0.000000 14 C 6.864971 7.825878 1.397831 0.000000 15 C 6.474954 6.576634 1.398197 2.398355 0.000000 16 C 7.736338 8.562607 2.424604 1.388008 2.772235 17 C 7.391863 7.435583 2.426515 2.774865 1.388346 18 C 7.977363 8.388415 2.801989 2.404590 2.403092 19 H 6.967424 8.241905 2.148326 1.083555 3.382701 20 H 6.257092 5.973961 2.153370 3.386216 1.085074 21 H 8.429520 9.448268 3.403016 2.145137 3.855073 22 H 7.855554 7.556292 3.404869 3.857593 2.146027 23 H 8.819713 9.165031 3.884909 3.386397 3.385141 24 H 3.287602 1.091523 6.979197 8.122950 6.778985 25 H 3.577518 1.089951 7.029461 8.078213 6.605800 26 C 1.530854 2.447054 7.499194 8.300774 7.717067 27 C 2.453543 1.531146 7.842421 8.743724 7.786673 28 H 6.354840 6.515100 6.572232 6.656342 6.072614 29 H 3.654925 2.702702 7.117584 7.861924 6.715583 30 H 3.759002 4.561903 3.060654 3.616934 3.156122 31 H 2.179277 3.425484 8.325958 9.019283 8.619440 32 H 2.162419 2.739144 7.591590 8.479243 7.863855 33 H 2.744338 2.167039 8.101056 8.896138 7.996735 34 H 1.091001 3.272444 6.415218 6.946856 6.704103 35 H 1.089189 3.577622 5.886742 6.508729 6.418450 36 H 5.571305 5.109558 7.698577 8.138542 7.151844 37 H 5.636770 6.298607 4.261783 4.202586 4.029381 38 H 3.429981 2.182949 8.792651 9.748928 8.700336 39 O 6.017090 6.151415 2.857967 4.092954 3.228710 40 H 6.941725 6.940242 3.031435 4.203149 3.245667 41 O 6.386633 7.555407 2.782082 3.099689 4.051961 42 H 6.281826 7.615240 3.659276 3.971525 4.908852 16 17 18 19 20 16 C 0.000000 17 C 2.403959 0.000000 18 C 1.388695 1.388393 0.000000 19 H 2.141567 3.858369 3.383933 0.000000 20 H 3.857248 2.138541 3.381346 4.285805 0.000000 21 H 1.082845 3.385704 2.146072 2.464435 4.940088 22 H 3.386064 1.082731 2.146370 4.941098 2.459459 23 H 2.146604 2.145938 1.082927 4.277636 4.274225 24 H 8.955029 7.753926 8.791316 8.522181 6.064183 25 H 8.670334 7.314816 8.325990 8.614104 5.955498 26 C 9.193828 8.669391 9.364275 8.416876 7.350434 27 C 9.499771 8.625015 9.447094 9.035949 7.297747 28 H 6.282336 5.658544 5.774168 7.306865 6.320632 29 H 8.210075 7.117314 7.864735 8.397723 6.365002 30 H 4.172790 3.779982 4.246364 4.108154 3.352255 31 H 9.897407 9.533728 10.137627 9.056713 8.324152 32 H 9.482916 8.935866 9.692084 8.554175 7.424299 33 H 9.527428 8.691607 9.434374 9.216393 7.592304 34 H 7.678919 7.459658 7.917878 7.051795 6.609339 35 H 7.503698 7.425655 7.919951 6.458586 6.288877 36 H 8.082349 7.085225 7.571631 8.765647 7.049237 37 H 3.935593 3.749911 3.701737 4.828669 4.546152 38 H 10.526526 9.561350 10.441817 10.043309 8.134661 39 O 5.231804 4.586953 5.433394 4.392856 2.837710 40 H 5.224665 4.490001 5.342798 4.570633 2.868785 41 O 4.464787 5.174084 5.341020 2.666210 4.397289 42 H 5.343680 6.075287 6.255954 3.425612 5.164213 21 22 23 24 25 21 H 0.000000 22 H 4.281182 0.000000 23 H 2.472916 2.472976 0.000000 24 H 9.887676 7.871977 9.621819 0.000000 25 H 9.576355 7.283993 9.015023 1.751954 0.000000 26 C 9.924171 9.040419 10.203217 2.845878 3.416707 27 C 10.297009 8.815618 10.209510 2.164151 2.214463 28 H 6.686658 5.602762 5.812925 7.469729 6.111032 29 H 8.963556 7.102541 8.393126 3.747681 2.233283 30 H 4.951577 4.349580 5.061024 5.149624 4.769050 31 H 10.555347 9.936972 10.952963 3.858335 4.301987 32 H 10.251611 9.331656 10.593501 2.704159 3.801165 33 H 10.270064 8.847102 10.115038 3.053491 2.466509 34 H 8.285788 7.916488 8.676189 4.075824 3.942786 35 H 8.148810 8.016631 8.821739 3.959018 4.515238 36 H 8.666128 6.935111 7.800633 6.128252 4.530554 37 H 4.405239 4.102121 4.027224 7.080168 6.193595 38 H 11.346384 9.701985 11.205310 2.425856 2.690151 39 O 6.176387 5.183682 6.478873 5.882778 6.563092 40 H 6.164030 5.029305 6.341906 6.648744 7.264744 41 O 5.045780 6.134561 6.384393 7.518791 8.140662 42 H 5.869092 7.022624 7.299962 7.523535 8.306037 26 27 28 29 30 26 C 0.000000 27 C 1.527132 0.000000 28 H 7.389505 6.961429 0.000000 29 H 3.936788 2.958993 4.272018 0.000000 30 H 5.162795 5.358393 4.277613 4.290866 0.000000 31 H 1.091042 2.186943 7.828297 4.495338 5.899288 32 H 1.093612 2.152458 8.261009 4.782844 5.612147 33 H 2.149416 1.093249 6.298908 2.319670 5.358701 34 H 2.171600 2.846584 5.676590 3.359021 3.703376 35 H 2.196743 3.412784 6.950963 4.680746 3.860827 36 H 6.145196 5.337664 2.473984 2.450054 4.938105 37 H 6.990728 6.958962 2.479089 4.940447 2.456944 38 H 2.185976 1.091389 7.888184 3.722682 6.408401 39 O 6.943564 7.316898 8.439505 7.513927 4.451096 40 H 7.867331 8.171723 8.899134 8.219107 5.093974 41 O 7.584856 8.368003 8.771350 8.564507 4.697494 42 H 7.390388 8.308002 9.324775 8.814133 5.165736 31 32 33 34 35 31 H 0.000000 32 H 1.760786 0.000000 33 H 2.473714 3.048484 0.000000 34 H 2.441156 3.057868 2.702400 0.000000 35 H 2.662194 2.439093 3.798817 1.764576 0.000000 36 H 6.532241 7.079482 4.519529 4.939469 6.461729 37 H 7.560116 7.663110 6.610827 5.171927 5.891670 38 H 2.593695 2.476240 1.762144 3.861522 4.291037 39 O 7.891676 6.634731 7.933975 6.707080 5.664398 40 H 8.830278 7.558374 8.774983 7.604602 6.612774 41 O 8.292549 7.383908 8.850256 6.858863 5.684537 42 H 8.034863 7.101321 8.849985 6.816850 5.467047 36 37 38 39 40 36 H 0.000000 37 H 4.282852 0.000000 38 H 6.077627 8.007994 0.000000 39 O 8.845717 6.469663 8.036409 0.000000 40 H 9.427896 6.898167 8.874359 0.959860 0.000000 41 O 9.623376 6.441511 9.226341 2.745158 3.093562 42 H 10.031561 7.055107 9.120297 3.172519 3.630847 41 42 41 O 0.000000 42 H 0.960209 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410168 0.1720525 0.1272477 Leave Link 202 at Thu Mar 1 23:38:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1929.9307516600 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028879726 Hartrees. Nuclear repulsion after empirical dispersion term = 1929.9278636875 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 39 ( 92.86%) GePol: Number of points = 3710 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.12% GePol: Cavity surface area = 419.340 Ang**2 GePol: Cavity volume = 523.581 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0158875626 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1929.9119761249 Hartrees. Leave Link 301 at Thu Mar 1 23:38:24 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43098 LenP2D= 92370. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.55D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 23:38:27 2018, MaxMem= 3087007744 cpu: 32.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 23:38:27 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000112 0.000048 0.000063 Rot= 1.000000 0.000016 -0.000007 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46563172178 Leave Link 401 at Thu Mar 1 23:38:35 2018, MaxMem= 3087007744 cpu: 95.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1987. Iteration 1 A*A^-1 deviation from orthogonality is 7.05D-15 for 2194 1566. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1954. Iteration 1 A^-1*A deviation from orthogonality is 9.38D-13 for 2375 1609. E= -1479.02866225370 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.02866225370 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 2.22D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.54D-06 MaxDP=3.10D-04 OVMax= 9.74D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.54D-06 CP: 1.00D+00 E= -1479.02869243189 Delta-E= -0.000030178187 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.02869243189 IErMin= 2 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-07 BMatP= 2.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=8.27D-05 DE=-3.02D-05 OVMax= 2.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.12D+00 E= -1479.02869400221 Delta-E= -0.000001570319 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.02869400221 IErMin= 3 ErrMin= 8.80D-06 ErrMax= 8.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 6.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.311D+00 0.734D+00 Coeff: -0.451D-01 0.311D+00 0.734D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=7.34D-07 MaxDP=4.87D-05 DE=-1.57D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.84D-07 CP: 1.00D+00 1.14D+00 9.21D-01 E= -1479.02869411387 Delta-E= -0.000000111661 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.02869411387 IErMin= 4 ErrMin= 5.44D-06 ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-02-0.103D+00 0.359D+00 0.741D+00 Coeff: 0.361D-02-0.103D+00 0.359D+00 0.741D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=1.90D-05 DE=-1.12D-07 OVMax= 3.18D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.14D+00 1.09D+00 8.80D-01 E= -1479.02869415540 Delta-E= -0.000000041524 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.02869415540 IErMin= 5 ErrMin= 7.83D-07 ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-10 BMatP= 4.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.468D-01 0.840D-01 0.226D+00 0.733D+00 Coeff: 0.301D-02-0.468D-01 0.840D-01 0.226D+00 0.733D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=3.16D-06 DE=-4.15D-08 OVMax= 8.30D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.56D-08 CP: 1.00D+00 1.14D+00 1.10D+00 9.12D-01 9.62D-01 E= -1479.02869415638 Delta-E= -0.000000000986 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.02869415638 IErMin= 6 ErrMin= 3.91D-07 ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 9.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D-03-0.673D-02-0.898D-02 0.549D-03 0.311D+00 0.704D+00 Coeff: 0.831D-03-0.673D-02-0.898D-02 0.549D-03 0.311D+00 0.704D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=2.00D-06 DE=-9.86D-10 OVMax= 5.61D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.14D+00 1.11D+00 9.23D-01 1.05D+00 CP: 9.32D-01 E= -1479.02869415672 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.02869415672 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.400D-02-0.145D-01-0.311D-01 0.151D-01 0.262D+00 Coeff-Com: 0.765D+00 Coeff: -0.101D-03 0.400D-02-0.145D-01-0.311D-01 0.151D-01 0.262D+00 Coeff: 0.765D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=6.82D-07 DE=-3.37D-10 OVMax= 1.37D-06 Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1479.02869416 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473795793307D+03 PE=-7.339524542274D+03 EE= 2.456788078685D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.97 (included in total energy above) Leave Link 502 at Thu Mar 1 23:51:08 2018, MaxMem= 3087007744 cpu: 8967.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 23:51:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57489800D+02 Leave Link 801 at Thu Mar 1 23:51:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 23:51:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 23:51:09 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 23:51:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 23:51:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43098 LenP2D= 92370. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 23:51:31 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 23:51:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 23:55:35 2018, MaxMem= 3087007744 cpu: 2913.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.92305180D-01-4.79722794D-02 3.62407527D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000135011 -0.000242323 0.000016253 2 6 -0.000022403 -0.000030719 0.000012557 3 6 -0.000012244 0.000065134 -0.000009701 4 6 -0.000012549 -0.000090959 0.000026432 5 6 0.000016277 0.000094965 -0.000001385 6 6 0.000017421 -0.000061921 0.000035254 7 6 0.000026487 0.000029868 0.000011474 8 8 -0.000115721 -0.000005589 -0.000094146 9 14 -0.000102916 0.000083878 -0.000080481 10 1 -0.000013605 -0.000008663 -0.000001897 11 6 0.000099192 -0.000086166 0.000064519 12 6 -0.000093267 0.000041167 -0.000017190 13 6 0.000004933 0.000013937 -0.000018861 14 6 -0.000013821 0.000035206 -0.000018630 15 6 0.000064725 -0.000038776 -0.000007448 16 6 0.000032221 0.000009479 -0.000005743 17 6 0.000111318 -0.000065308 0.000005587 18 6 0.000093256 -0.000045478 0.000006684 19 1 -0.000004110 0.000007555 -0.000001445 20 1 0.000006437 -0.000004869 -0.000000830 21 1 0.000001553 0.000002321 -0.000000328 22 1 0.000012360 -0.000010251 0.000000334 23 1 0.000010814 -0.000006059 0.000000554 24 1 -0.000011304 -0.000002856 -0.000002162 25 1 -0.000016442 0.000005656 -0.000007422 26 6 0.000113249 -0.000014386 0.000072703 27 6 0.000017739 0.000101120 0.000030353 28 1 0.000003557 0.000004456 0.000000958 29 1 -0.000004605 0.000009961 -0.000001284 30 1 0.000001823 -0.000013364 0.000005456 31 1 0.000014792 0.000009183 0.000010411 32 1 0.000008421 -0.000007344 0.000005826 33 1 0.000003202 0.000016447 0.000001345 34 1 0.000010450 -0.000002202 0.000006389 35 1 0.000016958 -0.000012001 0.000008470 36 1 -0.000002272 0.000014568 -0.000003889 37 1 0.000004491 -0.000009261 0.000003693 38 1 -0.000002640 0.000012541 0.000002282 39 8 -0.000017608 0.000053956 -0.000017149 40 1 0.000001932 0.000003450 0.000001495 41 8 -0.000104156 0.000134711 -0.000036840 42 1 -0.000008931 0.000008936 -0.000002200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242323 RMS 0.000048110 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 23:55:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 300 Point Number: 123 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.020689 -0.435739 -1.079943 2 6 2.041202 -0.524574 0.750765 3 6 3.196474 -0.591926 1.528861 4 6 0.801676 -0.541644 1.391492 5 6 3.113582 -0.677519 2.911394 6 6 0.717024 -0.638164 2.773795 7 6 1.873841 -0.703383 3.536894 8 8 -1.181003 -0.448662 -1.850121 9 14 -2.391148 0.605542 -1.590178 10 1 -0.259714 -0.146951 -1.796501 11 6 2.230270 -2.235361 -1.553929 12 6 3.770053 -0.019822 -1.552673 13 6 -2.708340 1.019393 0.192790 14 6 -3.638866 0.299264 0.947421 15 6 -2.002888 2.048650 0.823603 16 6 -3.859519 0.598374 2.284736 17 6 -2.219310 2.351501 2.161118 18 6 -3.150797 1.626576 2.892180 19 1 -4.203855 -0.496560 0.476737 20 1 -1.271174 2.621448 0.263349 21 1 -4.588202 0.033489 2.852609 22 1 -1.663202 3.151908 2.632709 23 1 -3.325210 1.863815 3.934306 24 1 3.718736 0.543865 -2.485971 25 1 4.237721 0.632170 -0.814983 26 6 3.493154 -2.292227 -2.417297 27 6 4.505146 -1.343943 -1.777952 28 1 1.811560 -0.770489 4.615579 29 1 4.173132 -0.578047 1.060852 30 1 -0.108861 -0.475911 0.804651 31 1 3.874908 -3.311296 -2.495618 32 1 3.265889 -1.949167 -3.430533 33 1 4.832445 -1.761556 -0.822093 34 1 2.355726 -2.828376 -0.646802 35 1 1.344910 -2.597726 -2.074661 36 1 4.020124 -0.726308 3.501625 37 1 -0.254724 -0.650892 3.251010 38 1 5.392375 -1.210043 -2.399262 39 8 -1.987818 1.970618 -2.404129 40 1 -2.554736 2.738089 -2.299616 41 8 -3.763296 -0.104172 -2.123381 42 1 -3.696787 -0.654446 -2.907457 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.68967 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1478.981027 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00005 0.11154 3 -0.00022 0.22300 4 -0.00057 0.33443 5 -0.00114 0.44588 6 -0.00201 0.55735 7 -0.00329 0.66883 8 -0.00515 0.78032 9 -0.00774 0.89182 10 -0.01114 1.00333 11 -0.01524 1.11484 12 -0.01967 1.22635 13 -0.02374 1.33786 14 -0.02652 1.44930 15 -0.02795 1.55956 16 -0.02916 1.67065 17 -0.03024 1.78209 18 -0.03120 1.89354 19 -0.03208 2.00500 20 -0.03289 2.11648 21 -0.03364 2.22796 22 -0.03433 2.33946 23 -0.03498 2.45096 24 -0.03559 2.56246 25 -0.03616 2.67396 26 -0.03668 2.78546 27 -0.03717 2.89696 28 -0.03763 3.00845 29 -0.03806 3.11994 30 -0.03846 3.23143 31 -0.03884 3.34291 32 -0.03919 3.45437 33 -0.03953 3.56580 34 -0.03984 3.67718 35 -0.04014 3.78847 36 -0.04042 3.89955 37 -0.04068 4.01046 38 -0.04094 4.12101 39 -0.04118 4.23163 40 -0.04142 4.34226 41 -0.04164 4.45306 42 -0.04184 4.56365 43 -0.04205 4.67287 44 -0.04224 4.78294 45 -0.04243 4.89321 46 -0.04261 5.00396 47 -0.04279 5.11418 48 -0.04296 5.22467 49 -0.04313 5.33565 50 -0.04329 5.44685 51 -0.04344 5.55820 52 -0.04359 5.66960 53 -0.04373 5.78112 54 -0.04387 5.89263 55 -0.04400 6.00414 56 -0.04412 6.11566 57 -0.04424 6.22717 58 -0.04436 6.33868 59 -0.04447 6.45019 60 -0.04458 6.56171 61 -0.04469 6.67322 62 -0.04479 6.78473 63 -0.04488 6.89624 64 -0.04498 7.00776 65 -0.04507 7.11927 66 -0.04515 7.23078 67 -0.04524 7.34229 68 -0.04532 7.45381 69 -0.04540 7.56532 70 -0.04548 7.67683 71 -0.04555 7.78834 72 -0.04562 7.89985 73 -0.04569 8.01136 74 -0.04576 8.12288 75 -0.04583 8.23439 76 -0.04589 8.34590 77 -0.04596 8.45741 78 -0.04602 8.56892 79 -0.04608 8.68043 80 -0.04614 8.79195 81 -0.04620 8.90346 82 -0.04625 9.01497 83 -0.04631 9.12648 84 -0.04637 9.23799 85 -0.04642 9.34949 86 -0.04647 9.46094 87 -0.04652 9.57216 88 -0.04657 9.68264 89 -0.04662 9.79167 90 -0.04667 9.90141 91 -0.04672 10.01191 92 -0.04676 10.12314 93 -0.04681 10.23452 94 -0.04685 10.34599 95 -0.04690 10.45747 96 -0.04694 10.56897 97 -0.04698 10.68045 98 -0.04702 10.79192 99 -0.04705 10.90332 100 -0.04709 11.01465 101 -0.04712 11.12568 102 -0.04716 11.23649 103 -0.04719 11.34800 104 -0.04722 11.45951 105 -0.04725 11.57102 106 -0.04728 11.68253 107 -0.04731 11.79405 108 -0.04734 11.90556 109 -0.04736 12.01707 110 -0.04739 12.12857 111 -0.04741 12.24008 112 -0.04743 12.35159 113 -0.04746 12.46310 114 -0.04748 12.57460 115 -0.04750 12.68611 116 -0.04752 12.79762 117 -0.04754 12.90913 118 -0.04756 13.02063 119 -0.04758 13.13214 120 -0.04760 13.24364 121 -0.04762 13.35515 122 -0.04763 13.46666 123 -0.04765 13.57816 124 -0.04767 13.68967 -------------------------------------------------------------------------- Total number of points: 123 Total number of gradient calculations: 124 Total number of Hessian calculations: 3 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 23:55:35 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.020689 -0.435739 -1.079943 2 6 0 2.041202 -0.524574 0.750765 3 6 0 3.196474 -0.591926 1.528861 4 6 0 0.801676 -0.541644 1.391492 5 6 0 3.113582 -0.677519 2.911394 6 6 0 0.717024 -0.638164 2.773795 7 6 0 1.873841 -0.703383 3.536894 8 8 0 -1.181003 -0.448662 -1.850121 9 14 0 -2.391148 0.605542 -1.590178 10 1 0 -0.259714 -0.146951 -1.796501 11 6 0 2.230270 -2.235361 -1.553929 12 6 0 3.770053 -0.019822 -1.552673 13 6 0 -2.708340 1.019393 0.192790 14 6 0 -3.638866 0.299264 0.947421 15 6 0 -2.002888 2.048650 0.823603 16 6 0 -3.859519 0.598374 2.284736 17 6 0 -2.219310 2.351501 2.161118 18 6 0 -3.150797 1.626576 2.892180 19 1 0 -4.203855 -0.496560 0.476737 20 1 0 -1.271174 2.621448 0.263349 21 1 0 -4.588202 0.033489 2.852609 22 1 0 -1.663202 3.151908 2.632709 23 1 0 -3.325210 1.863815 3.934306 24 1 0 3.718736 0.543865 -2.485971 25 1 0 4.237721 0.632170 -0.814983 26 6 0 3.493154 -2.292227 -2.417297 27 6 0 4.505146 -1.343943 -1.777952 28 1 0 1.811560 -0.770489 4.615579 29 1 0 4.173132 -0.578047 1.060852 30 1 0 -0.108861 -0.475911 0.804651 31 1 0 3.874908 -3.311296 -2.495618 32 1 0 3.265889 -1.949167 -3.430533 33 1 0 4.832445 -1.761556 -0.822093 34 1 0 2.355726 -2.828376 -0.646802 35 1 0 1.344910 -2.597726 -2.074661 36 1 0 4.020124 -0.726308 3.501625 37 1 0 -0.254724 -0.650892 3.251010 38 1 0 5.392375 -1.210043 -2.399262 39 8 0 -1.987818 1.970618 -2.404129 40 1 0 -2.554736 2.738089 -2.299616 41 8 0 -3.763296 -0.104172 -2.123381 42 1 0 -3.696787 -0.654446 -2.907457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832977 0.000000 3 C 2.865786 1.394497 0.000000 4 C 2.757754 1.395439 2.399262 0.000000 5 C 4.145316 2.416962 1.387657 2.770103 0.000000 6 C 4.073306 2.420538 2.774829 1.388252 2.400827 7 C 4.626920 2.796873 2.407068 2.403840 1.388840 8 O 3.293048 4.141615 5.531758 3.801015 6.416218 9 Si 4.561679 5.138376 6.510289 4.516693 7.225818 10 H 2.407714 3.453314 4.816770 3.383139 5.815917 11 C 1.872759 2.876482 3.624641 3.685792 4.811051 12 C 1.859229 2.923957 3.186243 4.213273 4.559760 13 C 5.108912 5.025269 6.264844 4.024169 6.645682 14 C 6.056484 5.742870 6.917670 4.541226 7.099777 15 C 5.097533 4.793898 5.873960 3.859754 6.161910 16 C 6.853269 6.199402 7.195498 4.881010 7.116511 17 C 6.020862 5.330373 6.196308 4.253113 6.178804 18 C 6.839238 6.014147 6.860630 4.751345 6.674703 19 H 6.416534 6.251130 7.475355 5.088629 7.713960 20 H 4.689050 4.594221 5.646873 3.946462 6.092734 21 H 7.704711 6.976975 7.921151 5.613949 7.734756 22 H 6.342401 5.548049 6.233076 4.610701 6.128608 23 H 7.681750 6.681147 7.372191 5.411407 6.997340 24 H 2.412447 3.798965 4.204956 4.972152 5.566824 25 H 2.475049 2.935016 2.841868 4.248857 4.106685 26 C 2.720885 3.907605 4.307111 4.981513 5.580887 27 C 2.735796 3.624471 3.634992 4.940117 4.936652 28 H 5.709183 3.879433 3.387875 3.386292 2.146661 29 H 3.039123 2.155026 1.083091 3.387826 2.134724 30 H 2.843992 2.151289 3.385732 1.085256 3.855275 31 H 3.702850 4.654815 4.904251 5.676739 6.062357 32 H 3.060434 4.583947 5.142228 5.595122 6.469955 33 H 3.119335 3.434391 3.093771 4.757652 4.250711 34 H 2.454501 2.712862 3.231420 3.434947 4.226262 35 H 2.473930 3.572928 4.520719 4.066547 5.628156 36 H 5.007289 3.394710 2.142021 3.852943 1.082854 37 H 4.897036 3.396831 3.857466 2.141430 3.385489 38 H 3.702488 4.650043 4.542489 5.990918 5.803408 39 O 4.859233 5.693184 6.993707 5.338490 7.828901 40 H 5.700465 6.408779 7.669593 5.970463 8.423231 41 O 5.886695 6.490736 7.874972 5.777948 8.542197 42 H 6.006427 6.806172 8.197675 6.223332 8.957716 6 7 8 9 10 6 C 0.000000 7 C 1.387372 0.000000 8 O 5.001901 6.198135 0.000000 9 Si 5.500163 6.796343 1.625844 0.000000 10 H 4.699246 5.771202 0.970916 2.269764 0.000000 11 C 4.854910 5.328271 3.862228 5.424901 3.258882 12 C 5.331197 5.474173 4.978487 6.192971 4.039138 13 C 4.598065 5.928522 2.943031 1.857649 3.363542 14 C 4.815411 6.172569 3.798253 2.844295 4.375715 15 C 4.291869 5.473999 3.749781 2.838951 3.837221 16 C 4.765810 6.011146 5.036643 4.143805 5.492777 17 C 4.235036 5.289515 5.000903 4.141270 5.073956 18 C 4.483648 5.575962 5.538603 4.659517 5.786837 19 H 5.432456 6.807770 3.814997 2.961870 4.565752 20 H 4.569501 5.626874 3.728332 2.958679 3.595840 21 H 5.348154 6.539818 5.827276 4.989252 6.354730 22 H 4.477726 5.309566 5.769955 4.984642 5.698258 23 H 4.893500 5.811934 6.588230 5.742442 6.803132 24 H 6.170300 6.421383 5.039529 6.175511 4.096420 25 H 5.185402 5.129373 5.621590 6.674096 4.668761 26 C 6.114757 6.371734 5.056497 6.611067 4.367105 27 C 5.963757 5.965038 5.756650 7.169004 4.912944 28 H 2.146553 1.082563 7.131920 7.620212 6.767107 29 H 3.857781 3.381306 6.095675 7.177647 5.291543 30 H 2.141481 3.383490 2.863222 3.480457 2.626206 31 H 6.699596 6.869985 5.845817 7.444791 5.253279 32 H 6.834408 7.213516 4.952177 6.474219 4.283447 33 H 5.579347 5.373438 6.240359 7.640249 5.430147 34 H 4.379824 4.717110 4.429386 5.934186 3.918210 35 H 5.267035 5.946248 3.324023 4.945077 2.942531 36 H 3.383486 2.146695 7.467930 8.294859 6.835408 37 H 1.082678 2.148319 5.188490 5.438753 5.072608 38 H 6.996176 6.919157 6.640071 8.033318 5.782697 39 O 6.397876 7.573536 2.609750 1.639703 2.799939 40 H 6.916863 8.094497 3.499225 2.253402 3.720714 41 O 6.658885 8.010935 2.619462 1.634255 3.519058 42 H 7.194346 8.518448 2.736691 2.242206 3.647636 11 12 13 14 15 11 C 0.000000 12 C 2.698063 0.000000 13 C 6.167198 6.789418 0.000000 14 C 6.864971 7.825878 1.397831 0.000000 15 C 6.474954 6.576634 1.398197 2.398355 0.000000 16 C 7.736338 8.562607 2.424604 1.388008 2.772235 17 C 7.391863 7.435583 2.426515 2.774865 1.388346 18 C 7.977363 8.388415 2.801989 2.404590 2.403092 19 H 6.967424 8.241905 2.148326 1.083555 3.382701 20 H 6.257092 5.973961 2.153370 3.386216 1.085074 21 H 8.429520 9.448268 3.403016 2.145137 3.855073 22 H 7.855554 7.556292 3.404869 3.857593 2.146027 23 H 8.819713 9.165031 3.884909 3.386397 3.385141 24 H 3.287602 1.091523 6.979197 8.122950 6.778985 25 H 3.577518 1.089951 7.029461 8.078213 6.605800 26 C 1.530854 2.447054 7.499194 8.300774 7.717067 27 C 2.453543 1.531146 7.842421 8.743724 7.786673 28 H 6.354840 6.515100 6.572232 6.656342 6.072614 29 H 3.654925 2.702702 7.117584 7.861924 6.715583 30 H 3.759002 4.561903 3.060654 3.616934 3.156122 31 H 2.179277 3.425484 8.325958 9.019283 8.619440 32 H 2.162419 2.739144 7.591590 8.479243 7.863855 33 H 2.744338 2.167039 8.101056 8.896138 7.996735 34 H 1.091001 3.272444 6.415218 6.946856 6.704103 35 H 1.089189 3.577622 5.886742 6.508729 6.418450 36 H 5.571305 5.109558 7.698577 8.138542 7.151844 37 H 5.636770 6.298607 4.261783 4.202586 4.029381 38 H 3.429981 2.182949 8.792651 9.748928 8.700336 39 O 6.017090 6.151415 2.857967 4.092954 3.228710 40 H 6.941725 6.940242 3.031435 4.203149 3.245667 41 O 6.386633 7.555407 2.782082 3.099689 4.051961 42 H 6.281826 7.615240 3.659276 3.971525 4.908852 16 17 18 19 20 16 C 0.000000 17 C 2.403959 0.000000 18 C 1.388695 1.388393 0.000000 19 H 2.141567 3.858369 3.383933 0.000000 20 H 3.857248 2.138541 3.381346 4.285805 0.000000 21 H 1.082845 3.385704 2.146072 2.464435 4.940088 22 H 3.386064 1.082731 2.146370 4.941098 2.459459 23 H 2.146604 2.145938 1.082927 4.277636 4.274225 24 H 8.955029 7.753926 8.791316 8.522181 6.064183 25 H 8.670334 7.314816 8.325990 8.614104 5.955498 26 C 9.193828 8.669391 9.364275 8.416876 7.350434 27 C 9.499771 8.625015 9.447094 9.035949 7.297747 28 H 6.282336 5.658544 5.774168 7.306865 6.320632 29 H 8.210075 7.117314 7.864735 8.397723 6.365002 30 H 4.172790 3.779982 4.246364 4.108154 3.352255 31 H 9.897407 9.533728 10.137627 9.056713 8.324152 32 H 9.482916 8.935866 9.692084 8.554175 7.424299 33 H 9.527428 8.691607 9.434374 9.216393 7.592304 34 H 7.678919 7.459658 7.917878 7.051795 6.609339 35 H 7.503698 7.425655 7.919951 6.458586 6.288877 36 H 8.082349 7.085225 7.571631 8.765647 7.049237 37 H 3.935593 3.749911 3.701737 4.828669 4.546152 38 H 10.526526 9.561350 10.441817 10.043309 8.134661 39 O 5.231804 4.586953 5.433394 4.392856 2.837710 40 H 5.224665 4.490001 5.342798 4.570633 2.868785 41 O 4.464787 5.174084 5.341020 2.666210 4.397289 42 H 5.343680 6.075287 6.255954 3.425612 5.164213 21 22 23 24 25 21 H 0.000000 22 H 4.281182 0.000000 23 H 2.472916 2.472976 0.000000 24 H 9.887676 7.871977 9.621819 0.000000 25 H 9.576355 7.283993 9.015023 1.751954 0.000000 26 C 9.924171 9.040419 10.203217 2.845878 3.416707 27 C 10.297009 8.815618 10.209510 2.164151 2.214463 28 H 6.686658 5.602762 5.812925 7.469729 6.111032 29 H 8.963556 7.102541 8.393126 3.747681 2.233283 30 H 4.951577 4.349580 5.061024 5.149624 4.769050 31 H 10.555347 9.936972 10.952963 3.858335 4.301987 32 H 10.251611 9.331656 10.593501 2.704159 3.801165 33 H 10.270064 8.847102 10.115038 3.053491 2.466509 34 H 8.285788 7.916488 8.676189 4.075824 3.942786 35 H 8.148810 8.016631 8.821739 3.959018 4.515238 36 H 8.666128 6.935111 7.800633 6.128252 4.530554 37 H 4.405239 4.102121 4.027224 7.080168 6.193595 38 H 11.346384 9.701985 11.205310 2.425856 2.690151 39 O 6.176387 5.183682 6.478873 5.882778 6.563092 40 H 6.164030 5.029305 6.341906 6.648744 7.264744 41 O 5.045780 6.134561 6.384393 7.518791 8.140662 42 H 5.869092 7.022624 7.299962 7.523535 8.306037 26 27 28 29 30 26 C 0.000000 27 C 1.527132 0.000000 28 H 7.389505 6.961429 0.000000 29 H 3.936788 2.958993 4.272018 0.000000 30 H 5.162795 5.358393 4.277613 4.290866 0.000000 31 H 1.091042 2.186943 7.828297 4.495338 5.899288 32 H 1.093612 2.152458 8.261009 4.782844 5.612147 33 H 2.149416 1.093249 6.298908 2.319670 5.358701 34 H 2.171600 2.846584 5.676590 3.359021 3.703376 35 H 2.196743 3.412784 6.950963 4.680746 3.860827 36 H 6.145196 5.337664 2.473984 2.450054 4.938105 37 H 6.990728 6.958962 2.479089 4.940447 2.456944 38 H 2.185976 1.091389 7.888184 3.722682 6.408401 39 O 6.943564 7.316898 8.439505 7.513927 4.451096 40 H 7.867331 8.171723 8.899134 8.219107 5.093974 41 O 7.584856 8.368003 8.771350 8.564507 4.697494 42 H 7.390388 8.308002 9.324775 8.814133 5.165736 31 32 33 34 35 31 H 0.000000 32 H 1.760786 0.000000 33 H 2.473714 3.048484 0.000000 34 H 2.441156 3.057868 2.702400 0.000000 35 H 2.662194 2.439093 3.798817 1.764576 0.000000 36 H 6.532241 7.079482 4.519529 4.939469 6.461729 37 H 7.560116 7.663110 6.610827 5.171927 5.891670 38 H 2.593695 2.476240 1.762144 3.861522 4.291037 39 O 7.891676 6.634731 7.933975 6.707080 5.664398 40 H 8.830278 7.558374 8.774983 7.604602 6.612774 41 O 8.292549 7.383908 8.850256 6.858863 5.684537 42 H 8.034863 7.101321 8.849985 6.816850 5.467047 36 37 38 39 40 36 H 0.000000 37 H 4.282852 0.000000 38 H 6.077627 8.007994 0.000000 39 O 8.845717 6.469663 8.036409 0.000000 40 H 9.427896 6.898167 8.874359 0.959860 0.000000 41 O 9.623376 6.441511 9.226341 2.745158 3.093562 42 H 10.031561 7.055107 9.120297 3.172519 3.630847 41 42 41 O 0.000000 42 H 0.960209 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3410168 0.1720525 0.1272477 Leave Link 202 at Thu Mar 1 23:55:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -78.02113 -67.03510 -19.61759 -19.61693 -19.60777 Alpha occ. eigenvalues -- -10.54774 -10.54547 -10.54336 -10.54281 -10.54258 Alpha occ. eigenvalues -- -10.54250 -10.54193 -10.54072 -10.54069 -10.53968 Alpha occ. eigenvalues -- -10.53924 -10.53766 -10.53709 -10.53625 -10.53343 Alpha occ. eigenvalues -- -10.52506 -6.83832 -5.56714 -4.95360 -4.95334 Alpha occ. eigenvalues -- -4.95111 -3.87940 -3.87919 -3.87806 -1.13887 Alpha occ. eigenvalues -- -1.11123 -1.10098 -0.96471 -0.95832 -0.92432 Alpha occ. eigenvalues -- -0.85064 -0.84552 -0.84201 -0.83963 -0.81093 Alpha occ. eigenvalues -- -0.76616 -0.69208 -0.68743 -0.68558 -0.68473 Alpha occ. eigenvalues -- -0.65645 -0.64588 -0.62229 -0.60124 -0.58940 Alpha occ. eigenvalues -- -0.58553 -0.58193 -0.54618 -0.53593 -0.52280 Alpha occ. eigenvalues -- -0.51913 -0.51458 -0.51414 -0.49641 -0.48709 Alpha occ. eigenvalues -- -0.48529 -0.48366 -0.46851 -0.46298 -0.44902 Alpha occ. eigenvalues -- -0.44547 -0.44144 -0.43587 -0.43333 -0.42469 Alpha occ. eigenvalues -- -0.41440 -0.41008 -0.40463 -0.40214 -0.39882 Alpha occ. eigenvalues -- -0.39329 -0.39299 -0.37660 -0.36714 -0.35695 Alpha occ. eigenvalues -- -0.31539 -0.31347 -0.30976 -0.30672 -0.27766 Alpha virt. eigenvalues -- 0.00618 0.00824 0.01367 0.02419 0.05443 Alpha virt. eigenvalues -- 0.05575 0.07078 0.07693 0.08474 0.08710 Alpha virt. eigenvalues -- 0.09143 0.09706 0.10267 0.11116 0.11497 Alpha virt. eigenvalues -- 0.11813 0.12511 0.12984 0.13071 0.13453 Alpha virt. eigenvalues -- 0.14062 0.14649 0.14909 0.15597 0.15648 Alpha virt. eigenvalues -- 0.16403 0.16730 0.17000 0.17964 0.18735 Alpha virt. eigenvalues -- 0.18804 0.19262 0.19656 0.19780 0.20466 Alpha virt. eigenvalues -- 0.21556 0.21938 0.22302 0.22799 0.23315 Alpha virt. eigenvalues -- 0.23772 0.23938 0.24395 0.24828 0.25422 Alpha virt. eigenvalues -- 0.25709 0.26364 0.26660 0.26799 0.27542 Alpha virt. eigenvalues -- 0.27705 0.28318 0.28411 0.28953 0.29044 Alpha virt. eigenvalues -- 0.29213 0.29457 0.30157 0.31041 0.31473 Alpha virt. eigenvalues -- 0.31812 0.32413 0.33348 0.33834 0.34380 Alpha virt. eigenvalues -- 0.35103 0.35599 0.35935 0.36831 0.37353 Alpha virt. eigenvalues -- 0.37687 0.38001 0.38428 0.38704 0.39886 Alpha virt. eigenvalues -- 0.40316 0.40653 0.41282 0.41505 0.42373 Alpha virt. eigenvalues -- 0.42754 0.42987 0.43071 0.43527 0.43735 Alpha virt. eigenvalues -- 0.44006 0.44607 0.44714 0.45104 0.45359 Alpha virt. eigenvalues -- 0.45668 0.45985 0.46136 0.46368 0.46939 Alpha virt. eigenvalues -- 0.47183 0.47361 0.47880 0.48250 0.48629 Alpha virt. eigenvalues -- 0.49034 0.49256 0.49949 0.50424 0.50858 Alpha virt. eigenvalues -- 0.51174 0.51317 0.51751 0.52145 0.52472 Alpha virt. eigenvalues -- 0.53193 0.53662 0.53728 0.54192 0.54542 Alpha virt. eigenvalues -- 0.54892 0.55466 0.55987 0.56252 0.57356 Alpha virt. eigenvalues -- 0.57967 0.58626 0.59243 0.59709 0.60631 Alpha virt. eigenvalues -- 0.60734 0.61478 0.62036 0.62630 0.63682 Alpha virt. eigenvalues -- 0.65222 0.65497 0.65928 0.66706 0.67334 Alpha virt. eigenvalues -- 0.68099 0.68591 0.68796 0.69219 0.69984 Alpha virt. eigenvalues -- 0.70108 0.70912 0.71844 0.72860 0.73383 Alpha virt. eigenvalues -- 0.73965 0.74997 0.75408 0.75733 0.76041 Alpha virt. eigenvalues -- 0.76757 0.77324 0.77530 0.78315 0.79034 Alpha virt. eigenvalues -- 0.79277 0.79691 0.80507 0.80975 0.81253 Alpha virt. eigenvalues -- 0.81603 0.82205 0.83040 0.83640 0.84549 Alpha virt. eigenvalues -- 0.85483 0.85728 0.86694 0.87552 0.88295 Alpha virt. eigenvalues -- 0.89383 0.89827 0.90371 0.91702 0.91898 Alpha virt. eigenvalues -- 0.92818 0.93016 0.93385 0.94650 0.94876 Alpha virt. eigenvalues -- 0.95114 0.95731 0.96241 0.97107 0.97851 Alpha virt. eigenvalues -- 0.99049 0.99620 1.00152 1.02261 1.04207 Alpha virt. eigenvalues -- 1.04390 1.04855 1.04985 1.06124 1.06791 Alpha virt. eigenvalues -- 1.07499 1.08367 1.08572 1.09482 1.10291 Alpha virt. eigenvalues -- 1.11027 1.11378 1.11762 1.12689 1.13194 Alpha virt. eigenvalues -- 1.13715 1.14145 1.15110 1.15809 1.16494 Alpha virt. eigenvalues -- 1.16916 1.17673 1.18278 1.18831 1.19912 Alpha virt. eigenvalues -- 1.20138 1.20479 1.21872 1.23121 1.25053 Alpha virt. eigenvalues -- 1.25555 1.25767 1.26053 1.27100 1.27158 Alpha virt. eigenvalues -- 1.27446 1.27731 1.28864 1.29018 1.29632 Alpha virt. eigenvalues -- 1.30158 1.30895 1.31682 1.32494 1.33370 Alpha virt. eigenvalues -- 1.34115 1.34952 1.35787 1.36161 1.37137 Alpha virt. eigenvalues -- 1.37505 1.39275 1.40214 1.41890 1.42228 Alpha virt. eigenvalues -- 1.43244 1.44377 1.45592 1.45934 1.46649 Alpha virt. eigenvalues -- 1.47347 1.48389 1.49367 1.50308 1.51024 Alpha virt. eigenvalues -- 1.51617 1.52848 1.53203 1.53956 1.54539 Alpha virt. eigenvalues -- 1.55206 1.55413 1.55957 1.57150 1.57701 Alpha virt. eigenvalues -- 1.58056 1.58346 1.59216 1.59913 1.60660 Alpha virt. eigenvalues -- 1.60765 1.62097 1.62199 1.63207 1.63619 Alpha virt. eigenvalues -- 1.63772 1.64665 1.64802 1.65171 1.65829 Alpha virt. eigenvalues -- 1.66808 1.67335 1.68010 1.68750 1.69663 Alpha virt. eigenvalues -- 1.70780 1.70956 1.71044 1.72496 1.73200 Alpha virt. eigenvalues -- 1.73581 1.74133 1.74860 1.75399 1.76009 Alpha virt. eigenvalues -- 1.76086 1.76488 1.76932 1.77619 1.78026 Alpha virt. eigenvalues -- 1.78514 1.79249 1.80261 1.80373 1.81645 Alpha virt. eigenvalues -- 1.82871 1.83666 1.84285 1.85093 1.85568 Alpha virt. eigenvalues -- 1.86837 1.87215 1.87937 1.89404 1.90137 Alpha virt. eigenvalues -- 1.90546 1.90966 1.92007 1.92504 1.94588 Alpha virt. eigenvalues -- 1.94923 1.96146 1.96907 1.97264 1.99254 Alpha virt. eigenvalues -- 2.00343 2.00396 2.01493 2.02377 2.02854 Alpha virt. eigenvalues -- 2.03439 2.04039 2.04552 2.06179 2.07292 Alpha virt. eigenvalues -- 2.07668 2.08794 2.09532 2.09909 2.11059 Alpha virt. eigenvalues -- 2.11588 2.11791 2.12736 2.13416 2.14454 Alpha virt. eigenvalues -- 2.14725 2.16856 2.18336 2.18700 2.19725 Alpha virt. eigenvalues -- 2.20226 2.20754 2.21359 2.22519 2.23252 Alpha virt. eigenvalues -- 2.24015 2.24444 2.24958 2.27005 2.27787 Alpha virt. eigenvalues -- 2.28482 2.30109 2.31239 2.31752 2.32837 Alpha virt. eigenvalues -- 2.33074 2.35436 2.36882 2.37741 2.38077 Alpha virt. eigenvalues -- 2.38639 2.40386 2.41085 2.42303 2.43245 Alpha virt. eigenvalues -- 2.43567 2.44037 2.45372 2.45792 2.47172 Alpha virt. eigenvalues -- 2.47610 2.48882 2.50059 2.50276 2.51225 Alpha virt. eigenvalues -- 2.54155 2.54778 2.55049 2.55213 2.56641 Alpha virt. eigenvalues -- 2.56730 2.58192 2.58820 2.59558 2.59830 Alpha virt. eigenvalues -- 2.61926 2.62679 2.62910 2.63343 2.63865 Alpha virt. eigenvalues -- 2.64210 2.64519 2.64854 2.65194 2.65973 Alpha virt. eigenvalues -- 2.66159 2.66443 2.66811 2.67700 2.68514 Alpha virt. eigenvalues -- 2.68945 2.69335 2.70126 2.70425 2.70872 Alpha virt. eigenvalues -- 2.71282 2.71974 2.72474 2.73018 2.73136 Alpha virt. eigenvalues -- 2.73728 2.74740 2.76127 2.76553 2.77207 Alpha virt. eigenvalues -- 2.77599 2.77627 2.78655 2.79084 2.79518 Alpha virt. eigenvalues -- 2.79900 2.80577 2.80875 2.82246 2.82829 Alpha virt. eigenvalues -- 2.83149 2.84431 2.85211 2.85547 2.86214 Alpha virt. eigenvalues -- 2.86836 2.87146 2.87236 2.88633 2.89585 Alpha virt. eigenvalues -- 2.90555 2.90832 2.91196 2.92016 2.92229 Alpha virt. eigenvalues -- 2.93926 2.94079 2.95293 2.96134 2.97005 Alpha virt. eigenvalues -- 2.98596 2.99204 3.00430 3.00726 3.01509 Alpha virt. eigenvalues -- 3.02752 3.02977 3.03747 3.05222 3.06435 Alpha virt. eigenvalues -- 3.07865 3.08914 3.09936 3.10568 3.10745 Alpha virt. eigenvalues -- 3.11744 3.12060 3.13111 3.13185 3.14232 Alpha virt. eigenvalues -- 3.14469 3.15205 3.15746 3.16352 3.16942 Alpha virt. eigenvalues -- 3.17511 3.18423 3.18969 3.19559 3.19870 Alpha virt. eigenvalues -- 3.20768 3.21094 3.21623 3.23226 3.24501 Alpha virt. eigenvalues -- 3.25109 3.26069 3.26676 3.27247 3.27760 Alpha virt. eigenvalues -- 3.28088 3.28681 3.29229 3.30344 3.30619 Alpha virt. eigenvalues -- 3.31181 3.32498 3.33953 3.34569 3.35411 Alpha virt. eigenvalues -- 3.35922 3.36541 3.37016 3.38585 3.38945 Alpha virt. eigenvalues -- 3.39192 3.39943 3.40382 3.40916 3.42027 Alpha virt. eigenvalues -- 3.42402 3.42899 3.43577 3.44539 3.45942 Alpha virt. eigenvalues -- 3.46184 3.46324 3.46826 3.47351 3.47986 Alpha virt. eigenvalues -- 3.48636 3.49122 3.51277 3.51821 3.52065 Alpha virt. eigenvalues -- 3.52405 3.53763 3.54529 3.54917 3.55764 Alpha virt. eigenvalues -- 3.57039 3.57094 3.57683 3.58201 3.58716 Alpha virt. eigenvalues -- 3.60612 3.61158 3.62721 3.63618 3.65319 Alpha virt. eigenvalues -- 3.67836 3.68219 3.68497 3.69267 3.69953 Alpha virt. eigenvalues -- 3.72298 3.73500 3.74502 3.74701 3.76051 Alpha virt. eigenvalues -- 3.77055 3.81461 3.83804 3.85655 3.86843 Alpha virt. eigenvalues -- 3.88461 3.91017 3.91860 3.94038 3.94439 Alpha virt. eigenvalues -- 3.94967 3.95578 3.96188 3.97634 4.00680 Alpha virt. eigenvalues -- 4.02567 4.03576 4.04130 4.05160 4.05769 Alpha virt. eigenvalues -- 4.07641 4.07776 4.09461 4.11089 4.11874 Alpha virt. eigenvalues -- 4.12326 4.13944 4.16613 4.16982 4.17120 Alpha virt. eigenvalues -- 4.17250 4.17709 4.18284 4.18687 4.18942 Alpha virt. eigenvalues -- 4.21115 4.21452 4.22147 4.23214 4.25746 Alpha virt. eigenvalues -- 4.26232 4.27680 4.28076 4.29535 4.31472 Alpha virt. eigenvalues -- 4.32245 4.33487 4.34066 4.34796 4.38779 Alpha virt. eigenvalues -- 4.41935 4.42418 4.54180 4.56760 4.57371 Alpha virt. eigenvalues -- 4.57792 4.58952 4.59882 4.60423 4.60826 Alpha virt. eigenvalues -- 4.61630 4.62763 4.64211 4.65316 4.66266 Alpha virt. eigenvalues -- 4.75604 4.81123 4.82663 4.83796 4.84707 Alpha virt. eigenvalues -- 4.85791 4.87970 4.88502 4.91157 5.10914 Alpha virt. eigenvalues -- 5.12021 5.12944 5.13050 5.13773 5.15756 Alpha virt. eigenvalues -- 5.16208 5.17215 5.20076 5.21873 5.22286 Alpha virt. eigenvalues -- 5.23373 5.25002 5.25464 5.25801 5.25959 Alpha virt. eigenvalues -- 5.27236 5.29032 5.32889 5.33474 5.34250 Alpha virt. eigenvalues -- 5.35641 5.42859 5.45636 5.45955 5.48471 Alpha virt. eigenvalues -- 5.49352 5.51769 5.53987 5.56780 6.18121 Alpha virt. eigenvalues -- 6.22086 6.22144 6.38418 6.43319 6.45450 Alpha virt. eigenvalues -- 6.54976 6.56680 6.57953 6.62054 6.66049 Alpha virt. eigenvalues -- 6.66226 6.71319 6.71899 6.77779 6.95285 Alpha virt. eigenvalues -- 7.01549 7.03737 7.11695 7.14852 7.26057 Alpha virt. eigenvalues -- 7.75281 7.87881 8.03312 12.36003 15.68736 Alpha virt. eigenvalues -- 22.10132 22.17976 22.43540 22.52512 22.62874 Alpha virt. eigenvalues -- 22.65007 22.70275 22.70963 22.71643 22.73369 Alpha virt. eigenvalues -- 22.80027 22.82362 22.83431 22.85936 23.19951 Alpha virt. eigenvalues -- 23.22807 43.73002 43.76468 43.87413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 14.469896 0.275600 -0.067807 -0.032234 0.007045 0.014747 2 C 0.275600 5.200209 0.426752 0.440901 -0.028122 -0.038133 3 C -0.067807 0.426752 5.099133 -0.070167 0.496188 -0.080610 4 C -0.032234 0.440901 -0.070167 5.076654 -0.068663 0.458599 5 C 0.007045 -0.028122 0.496188 -0.068663 4.934838 -0.009285 6 C 0.014747 -0.038133 -0.080610 0.458599 -0.009285 4.998139 7 C 0.001037 -0.065648 -0.027984 -0.035460 0.489427 0.490761 8 O -0.027607 -0.011654 -0.000602 -0.001587 0.000025 0.001480 9 Si 0.004654 -0.002844 -0.000300 -0.000981 0.000049 0.001764 10 H 0.038493 0.003110 0.000678 0.001548 -0.000030 -0.000290 11 C 0.273633 -0.027711 -0.002052 -0.011364 0.001450 0.000904 12 C 0.261642 -0.058880 0.007909 0.010022 0.000678 -0.000354 13 C -0.002680 0.000179 -0.000106 -0.002672 0.000048 0.002163 14 C 0.000608 0.000274 0.000040 0.000304 -0.000013 -0.000751 15 C -0.000013 0.001557 -0.000053 -0.003706 -0.000009 0.002340 16 C -0.000067 -0.000098 -0.000004 0.000171 0.000001 -0.000838 17 C -0.000417 0.000333 -0.000010 -0.001164 -0.000010 -0.003285 18 C 0.000070 0.000139 0.000019 0.002219 -0.000027 -0.000816 19 H 0.000008 0.000018 0.000001 0.000083 0.000000 -0.000020 20 H 0.001548 0.000019 0.000043 0.000471 -0.000017 -0.000109 21 H 0.000000 -0.000001 0.000000 -0.000008 0.000000 0.000000 22 H -0.000008 -0.000031 -0.000002 -0.000039 0.000002 0.000028 23 H 0.000000 0.000001 0.000000 0.000015 -0.000001 0.000025 24 H -0.048895 0.004043 0.000011 -0.000321 -0.000008 -0.000014 25 H -0.044075 0.000479 -0.003820 0.000264 -0.000107 0.000024 26 C -0.056505 -0.001407 -0.002454 0.003118 -0.000615 -0.000057 27 C -0.045744 0.017045 -0.000710 -0.002207 0.000824 0.000115 28 H 0.000055 -0.001435 0.007827 0.007586 -0.040771 -0.040017 29 H -0.013840 -0.045755 0.400697 0.001513 -0.003958 -0.000175 30 H 0.006816 -0.084878 0.000285 0.388884 0.000500 -0.002255 31 H 0.008061 -0.000377 0.000007 -0.000077 0.000017 0.000004 32 H -0.003381 -0.000026 0.000001 -0.000071 0.000011 0.000002 33 H -0.001143 -0.000790 -0.004079 0.000134 0.000592 -0.000051 34 H -0.046808 -0.007933 0.001366 0.000755 0.000444 0.000620 35 H -0.033755 0.001910 0.000056 0.000444 -0.000046 -0.000157 36 H -0.000677 0.006111 -0.030122 0.000133 0.408431 0.004348 37 H -0.000401 0.007759 -0.000705 -0.027262 0.004553 0.406178 38 H 0.011290 -0.000621 0.000424 0.000023 0.000013 -0.000001 39 O 0.000296 0.000043 0.000001 -0.000047 0.000000 -0.000019 40 H -0.000010 0.000010 0.000000 0.000018 0.000000 -0.000001 41 O -0.000026 0.000005 0.000000 0.000138 0.000000 0.000000 42 H 0.000004 0.000001 0.000000 0.000007 0.000000 0.000000 7 8 9 10 11 12 1 P 0.001037 -0.027607 0.004654 0.038493 0.273633 0.261642 2 C -0.065648 -0.011654 -0.002844 0.003110 -0.027711 -0.058880 3 C -0.027984 -0.000602 -0.000300 0.000678 -0.002052 0.007909 4 C -0.035460 -0.001587 -0.000981 0.001548 -0.011364 0.010022 5 C 0.489427 0.000025 0.000049 -0.000030 0.001450 0.000678 6 C 0.490761 0.001480 0.001764 -0.000290 0.000904 -0.000354 7 C 4.926593 -0.000023 -0.000093 0.000017 -0.000718 -0.000223 8 O -0.000023 7.932641 0.460763 0.272987 -0.001529 0.000645 9 Si -0.000093 0.460763 11.622753 -0.015646 0.000006 -0.000055 10 H 0.000017 0.272987 -0.015646 0.348281 -0.003619 -0.001305 11 C -0.000718 -0.001529 0.000006 -0.003619 5.251396 -0.047058 12 C -0.000223 0.000645 -0.000055 -0.001305 -0.047058 5.346205 13 C 0.000016 -0.044361 0.412266 0.004772 0.000041 -0.000010 14 C -0.000003 0.006147 -0.019419 0.000695 -0.000010 -0.000003 15 C 0.000071 -0.006618 -0.078543 0.000711 0.000001 -0.000005 16 C -0.000021 0.000731 0.005501 -0.000174 0.000001 0.000000 17 C 0.000081 0.000077 0.006749 -0.000265 0.000002 0.000004 18 C -0.000094 -0.000103 -0.001668 0.000086 0.000000 0.000000 19 H 0.000000 0.000069 -0.009106 0.000101 0.000000 0.000000 20 H 0.000004 -0.000682 -0.011485 -0.000041 -0.000008 -0.000015 21 H 0.000001 0.000004 -0.000178 -0.000002 0.000000 0.000000 22 H 0.000044 0.000009 -0.000027 -0.000007 0.000000 0.000000 23 H 0.000000 -0.000001 0.000045 0.000000 0.000000 0.000000 24 H 0.000010 0.000020 -0.000010 -0.000011 0.005653 0.419140 25 H -0.000098 -0.000009 0.000005 -0.000036 0.001754 0.439665 26 C 0.000060 -0.000152 0.000014 -0.000042 0.211772 -0.048960 27 C -0.000096 -0.000041 0.000006 0.000239 -0.058498 0.190973 28 H 0.419491 0.000000 -0.000001 0.000000 -0.000005 -0.000006 29 H 0.001560 -0.000003 -0.000002 0.000010 0.001822 0.003572 30 H 0.001715 0.017327 -0.001551 -0.006517 -0.001710 0.001444 31 H -0.000003 -0.000002 0.000000 -0.000013 -0.033266 0.007786 32 H -0.000001 0.000024 -0.000005 0.000105 -0.045893 0.002623 33 H 0.000044 0.000000 -0.000001 0.000003 0.001801 -0.051609 34 H -0.000367 -0.000088 -0.000009 0.000428 0.415796 0.003926 35 H 0.000029 0.003761 -0.000082 -0.001338 0.412349 0.003085 36 H -0.034973 0.000000 0.000000 0.000000 0.000048 0.000154 37 H -0.033812 -0.000033 0.000065 0.000021 0.000040 0.000009 38 H 0.000001 0.000001 0.000000 -0.000003 0.007155 -0.039327 39 O 0.000000 -0.025255 0.438321 -0.004124 -0.000005 0.000000 40 H 0.000000 0.000745 -0.023145 0.000243 0.000000 -0.000001 41 O 0.000000 -0.029227 0.473813 -0.000616 0.000000 0.000000 42 H 0.000000 -0.001730 -0.019898 0.000113 -0.000001 0.000000 13 14 15 16 17 18 1 P -0.002680 0.000608 -0.000013 -0.000067 -0.000417 0.000070 2 C 0.000179 0.000274 0.001557 -0.000098 0.000333 0.000139 3 C -0.000106 0.000040 -0.000053 -0.000004 -0.000010 0.000019 4 C -0.002672 0.000304 -0.003706 0.000171 -0.001164 0.002219 5 C 0.000048 -0.000013 -0.000009 0.000001 -0.000010 -0.000027 6 C 0.002163 -0.000751 0.002340 -0.000838 -0.003285 -0.000816 7 C 0.000016 -0.000003 0.000071 -0.000021 0.000081 -0.000094 8 O -0.044361 0.006147 -0.006618 0.000731 0.000077 -0.000103 9 Si 0.412266 -0.019419 -0.078543 0.005501 0.006749 -0.001668 10 H 0.004772 0.000695 0.000711 -0.000174 -0.000265 0.000086 11 C 0.000041 -0.000010 0.000001 0.000001 0.000002 0.000000 12 C -0.000010 -0.000003 -0.000005 0.000000 0.000004 0.000000 13 C 5.572308 0.200766 0.243026 0.064858 0.035579 -0.136209 14 C 0.200766 5.207347 0.019330 0.388895 -0.089730 0.025176 15 C 0.243026 0.019330 5.263496 -0.096010 0.404798 0.012360 16 C 0.064858 0.388895 -0.096010 5.030981 -0.004242 0.437860 17 C 0.035579 -0.089730 0.404798 -0.004242 5.015309 0.437738 18 C -0.136209 0.025176 0.012360 0.437860 0.437738 5.010833 19 H -0.050178 0.427924 0.012923 -0.048160 -0.003576 0.007844 20 H -0.058211 0.012572 0.423447 -0.003502 -0.030438 0.007182 21 H 0.009564 -0.040920 -0.002341 0.422322 0.006673 -0.040869 22 H 0.008870 -0.002337 -0.039999 0.006294 0.423516 -0.040850 23 H -0.001792 0.005667 0.005906 -0.036772 -0.037784 0.419206 24 H 0.000001 0.000000 0.000001 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C -0.000004 0.000001 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000002 0.000001 0.000002 0.000001 0.000007 0.000007 29 H -0.000001 0.000000 0.000000 0.000000 -0.000001 0.000000 30 H 0.000674 0.001325 0.000678 0.000342 -0.002199 -0.000156 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H -0.000005 0.000003 0.000004 0.000000 -0.000001 0.000000 35 H 0.000030 -0.000005 0.000002 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000205 0.000127 -0.000589 0.000305 0.000209 0.000117 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 O -0.051191 0.000244 0.004675 -0.000160 0.002597 -0.000077 40 H 0.001808 0.000159 -0.000554 0.000036 0.000133 -0.000033 41 O -0.056107 0.005687 0.000309 -0.002314 -0.000005 0.000179 42 H 0.005886 -0.001207 -0.000168 -0.000048 0.000010 0.000004 19 20 21 22 23 24 1 P 0.000008 0.001548 0.000000 -0.000008 0.000000 -0.048895 2 C 0.000018 0.000019 -0.000001 -0.000031 0.000001 0.004043 3 C 0.000001 0.000043 0.000000 -0.000002 0.000000 0.000011 4 C 0.000083 0.000471 -0.000008 -0.000039 0.000015 -0.000321 5 C 0.000000 -0.000017 0.000000 0.000002 -0.000001 -0.000008 6 C -0.000020 -0.000109 0.000000 0.000028 0.000025 -0.000014 7 C 0.000000 0.000004 0.000001 0.000044 0.000000 0.000010 8 O 0.000069 -0.000682 0.000004 0.000009 -0.000001 0.000020 9 Si -0.009106 -0.011485 -0.000178 -0.000027 0.000045 -0.000010 10 H 0.000101 -0.000041 -0.000002 -0.000007 0.000000 -0.000011 11 C 0.000000 -0.000008 0.000000 0.000000 0.000000 0.005653 12 C 0.000000 -0.000015 0.000000 0.000000 0.000000 0.419140 13 C -0.050178 -0.058211 0.009564 0.008870 -0.001792 0.000001 14 C 0.427924 0.012572 -0.040920 -0.002337 0.005667 0.000000 15 C 0.012923 0.423447 -0.002341 -0.039999 0.005906 0.000001 16 C -0.048160 -0.003502 0.422322 0.006294 -0.036772 0.000000 17 C -0.003576 -0.030438 0.006673 0.423516 -0.037784 0.000000 18 C 0.007844 0.007182 -0.040869 -0.040850 0.419206 0.000000 19 H 0.493013 0.000029 -0.003822 0.000049 -0.000180 0.000000 20 H 0.000029 0.483587 0.000052 -0.003628 -0.000201 -0.000001 21 H -0.003822 0.000052 0.501756 -0.000156 -0.004306 0.000000 22 H 0.000049 -0.003628 -0.000156 0.499713 -0.004352 0.000000 23 H -0.000180 -0.000201 -0.004306 -0.004352 0.499535 0.000000 24 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.487470 25 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.009776 26 C 0.000000 0.000001 0.000000 0.000000 0.000000 -0.005214 27 C 0.000000 0.000001 0.000000 0.000000 0.000000 -0.034995 28 H 0.000000 0.000000 0.000000 0.000001 0.000001 0.000000 29 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000472 30 H -0.000200 0.000733 0.000000 -0.000036 -0.000002 -0.000047 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000038 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000870 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004176 34 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000316 35 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000236 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 37 H 0.000000 -0.000003 -0.000006 0.000012 -0.000035 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004510 39 O 0.000044 0.007816 0.000002 0.000006 0.000000 0.000001 40 H -0.000037 -0.001178 0.000000 0.000002 0.000000 0.000000 41 O 0.012865 0.000129 -0.000067 0.000001 0.000000 0.000000 42 H -0.000476 -0.000019 -0.000001 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 P -0.044075 -0.056505 -0.045744 0.000055 -0.013840 0.006816 2 C 0.000479 -0.001407 0.017045 -0.001435 -0.045755 -0.084878 3 C -0.003820 -0.002454 -0.000710 0.007827 0.400697 0.000285 4 C 0.000264 0.003118 -0.002207 0.007586 0.001513 0.388884 5 C -0.000107 -0.000615 0.000824 -0.040771 -0.003958 0.000500 6 C 0.000024 -0.000057 0.000115 -0.040017 -0.000175 -0.002255 7 C -0.000098 0.000060 -0.000096 0.419491 0.001560 0.001715 8 O -0.000009 -0.000152 -0.000041 0.000000 -0.000003 0.017327 9 Si 0.000005 0.000014 0.000006 -0.000001 -0.000002 -0.001551 10 H -0.000036 -0.000042 0.000239 0.000000 0.000010 -0.006517 11 C 0.001754 0.211772 -0.058498 -0.000005 0.001822 -0.001710 12 C 0.439665 -0.048960 0.190973 -0.000006 0.003572 0.001444 13 C 0.000000 -0.000004 0.000000 -0.000002 -0.000001 0.000674 14 C 0.000000 0.000001 0.000000 0.000001 0.000000 0.001325 15 C 0.000000 0.000000 0.000000 0.000002 0.000000 0.000678 16 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000342 17 C 0.000000 0.000000 0.000000 0.000007 -0.000001 -0.002199 18 C 0.000000 0.000000 0.000000 0.000007 0.000000 -0.000156 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000200 20 H 0.000002 0.000001 0.000001 0.000000 0.000001 0.000733 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000036 23 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000002 24 H -0.009776 -0.005214 -0.034995 0.000000 0.000472 -0.000047 25 H 0.479212 0.012856 -0.056290 0.000000 -0.003549 0.000030 26 C 0.012856 5.256765 0.205385 0.000000 -0.000110 0.000313 27 C -0.056290 0.205385 5.281023 0.000000 -0.000889 -0.000116 28 H 0.000000 0.000000 0.000000 0.502273 -0.000260 -0.000306 29 H -0.003549 -0.000110 -0.000889 -0.000260 0.492839 -0.000084 30 H 0.000030 0.000313 -0.000116 -0.000306 -0.000084 0.515430 31 H -0.000181 0.413618 -0.036514 0.000000 0.000023 -0.000001 32 H -0.000277 0.433489 -0.050056 0.000000 -0.000011 -0.000004 33 H -0.002752 -0.053408 0.442219 0.000000 0.000582 -0.000007 34 H -0.000112 -0.033224 -0.003440 -0.000006 0.000581 0.000826 35 H -0.000001 -0.034664 0.008438 0.000000 -0.000081 0.000255 36 H 0.000037 0.000000 0.000001 -0.004182 -0.002595 0.000107 37 H 0.000000 -0.000002 -0.000001 -0.003596 0.000071 -0.003508 38 H -0.002785 -0.039273 0.420786 0.000000 0.000008 0.000000 39 O 0.000000 0.000001 0.000000 0.000000 0.000000 0.000039 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000052 41 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000424 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000027 31 32 33 34 35 36 1 P 0.008061 -0.003381 -0.001143 -0.046808 -0.033755 -0.000677 2 C -0.000377 -0.000026 -0.000790 -0.007933 0.001910 0.006111 3 C 0.000007 0.000001 -0.004079 0.001366 0.000056 -0.030122 4 C -0.000077 -0.000071 0.000134 0.000755 0.000444 0.000133 5 C 0.000017 0.000011 0.000592 0.000444 -0.000046 0.408431 6 C 0.000004 0.000002 -0.000051 0.000620 -0.000157 0.004348 7 C -0.000003 -0.000001 0.000044 -0.000367 0.000029 -0.034973 8 O -0.000002 0.000024 0.000000 -0.000088 0.003761 0.000000 9 Si 0.000000 -0.000005 -0.000001 -0.000009 -0.000082 0.000000 10 H -0.000013 0.000105 0.000003 0.000428 -0.001338 0.000000 11 C -0.033266 -0.045893 0.001801 0.415796 0.412349 0.000048 12 C 0.007786 0.002623 -0.051609 0.003926 0.003085 0.000154 13 C 0.000000 0.000000 0.000000 -0.000005 0.000030 0.000000 14 C 0.000000 0.000000 0.000000 0.000003 -0.000005 0.000000 15 C 0.000000 0.000000 0.000000 0.000004 0.000002 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 20 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000038 0.000870 0.004176 -0.000316 -0.000236 -0.000002 25 H -0.000181 -0.000277 -0.002752 -0.000112 -0.000001 0.000037 26 C 0.413618 0.433489 -0.053408 -0.033224 -0.034664 0.000000 27 C -0.036514 -0.050056 0.442219 -0.003440 0.008438 0.000001 28 H 0.000000 0.000000 0.000000 -0.000006 0.000000 -0.004182 29 H 0.000023 -0.000011 0.000582 0.000581 -0.000081 -0.002595 30 H -0.000001 -0.000004 -0.000007 0.000826 0.000255 0.000107 31 H 0.523673 -0.015767 -0.003807 -0.005841 -0.003400 0.000000 32 H -0.015767 0.519497 0.006164 0.005310 -0.004855 0.000000 33 H -0.003807 0.006164 0.518537 0.001283 -0.000254 -0.000004 34 H -0.005841 0.005310 0.001283 0.510582 -0.015685 0.000040 35 H -0.003400 -0.004855 -0.000254 -0.015685 0.496069 -0.000001 36 H 0.000000 0.000000 -0.000004 0.000040 -0.000001 0.501010 37 H 0.000000 0.000000 0.000000 0.000011 -0.000004 -0.000206 38 H -0.001347 -0.004118 -0.014791 -0.000342 -0.000112 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 0.000008 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 O 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 P -0.000401 0.011290 0.000296 -0.000010 -0.000026 0.000004 2 C 0.007759 -0.000621 0.000043 0.000010 0.000005 0.000001 3 C -0.000705 0.000424 0.000001 0.000000 0.000000 0.000000 4 C -0.027262 0.000023 -0.000047 0.000018 0.000138 0.000007 5 C 0.004553 0.000013 0.000000 0.000000 0.000000 0.000000 6 C 0.406178 -0.000001 -0.000019 -0.000001 0.000000 0.000000 7 C -0.033812 0.000001 0.000000 0.000000 0.000000 0.000000 8 O -0.000033 0.000001 -0.025255 0.000745 -0.029227 -0.001730 9 Si 0.000065 0.000000 0.438321 -0.023145 0.473813 -0.019898 10 H 0.000021 -0.000003 -0.004124 0.000243 -0.000616 0.000113 11 C 0.000040 0.007155 -0.000005 0.000000 0.000000 -0.000001 12 C 0.000009 -0.039327 0.000000 -0.000001 0.000000 0.000000 13 C -0.000205 0.000000 -0.051191 0.001808 -0.056107 0.005886 14 C 0.000127 0.000000 0.000244 0.000159 0.005687 -0.001207 15 C -0.000589 0.000000 0.004675 -0.000554 0.000309 -0.000168 16 C 0.000305 0.000000 -0.000160 0.000036 -0.002314 -0.000048 17 C 0.000209 0.000000 0.002597 0.000133 -0.000005 0.000010 18 C 0.000117 0.000000 -0.000077 -0.000033 0.000179 0.000004 19 H 0.000000 0.000000 0.000044 -0.000037 0.012865 -0.000476 20 H -0.000003 0.000000 0.007816 -0.001178 0.000129 -0.000019 21 H -0.000006 0.000000 0.000002 0.000000 -0.000067 -0.000001 22 H 0.000012 0.000000 0.000006 0.000002 0.000001 0.000000 23 H -0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.004510 0.000001 0.000000 0.000000 0.000000 25 H 0.000000 -0.002785 0.000000 0.000000 0.000000 0.000000 26 C -0.000002 -0.039273 0.000001 0.000000 0.000000 0.000000 27 C -0.000001 0.420786 0.000000 0.000000 0.000000 0.000000 28 H -0.003596 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000071 0.000008 0.000000 0.000000 0.000000 0.000000 30 H -0.003508 0.000000 0.000039 -0.000052 -0.000424 -0.000027 31 H 0.000000 -0.001347 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.004118 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 -0.014791 0.000000 0.000000 0.000000 0.000000 34 H 0.000011 -0.000342 0.000000 0.000000 0.000000 0.000000 35 H -0.000004 -0.000112 0.000008 0.000000 -0.000005 0.000000 36 H -0.000206 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.486421 0.000000 0.000000 0.000000 0.000001 0.000000 38 H 0.000000 0.518204 0.000000 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 7.899759 0.305957 -0.027016 -0.000033 40 H 0.000000 0.000000 0.305957 0.376366 -0.000138 0.000145 41 O 0.000001 0.000000 -0.027016 -0.000138 7.882942 0.302534 42 H 0.000000 0.000000 -0.000033 0.000145 0.302534 0.373697 Mulliken charges: 1 1 P 0.050592 2 C -0.010156 3 C -0.149850 4 C -0.135976 5 C -0.193456 6 C -0.205002 7 C -0.131346 8 O -0.546150 9 Si 0.758273 10 H 0.361437 11 C -0.352178 12 C -0.451673 13 C -0.159121 14 C -0.148894 15 C -0.167028 16 C -0.165887 17 C -0.160691 18 C -0.140136 19 H 0.160785 20 H 0.171897 21 H 0.152304 22 H 0.152924 23 H 0.155022 24 H 0.182527 25 H 0.189539 26 C -0.261299 27 C -0.277460 28 H 0.153334 29 H 0.167562 30 H 0.166359 31 H 0.147444 32 H 0.156370 33 H 0.157157 34 H 0.172201 35 H 0.168247 36 H 0.152341 37 H 0.164467 38 H 0.149328 39 O -0.551884 40 H 0.339527 41 O -0.562657 42 H 0.341208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.050592 2 C -0.010156 3 C 0.017712 4 C 0.030383 5 C -0.041115 6 C -0.040535 7 C 0.021988 8 O -0.184713 9 Si 0.758273 11 C -0.011730 12 C -0.079607 13 C -0.159121 14 C 0.011891 15 C 0.004869 16 C -0.013583 17 C -0.007767 18 C 0.014886 26 C 0.042515 27 C 0.029025 39 O -0.212358 41 O -0.221449 APT charges: 1 1 P 0.262346 2 C -0.156914 3 C -0.651956 4 C -0.303160 5 C -0.765190 6 C -0.446403 7 C -0.663798 8 O -0.558809 9 Si 0.454375 10 H 0.221748 11 C -0.424564 12 C -0.897490 13 C -0.340775 14 C -0.652986 15 C -0.282757 16 C -0.645227 17 C -0.594515 18 C -0.669782 19 H 0.493040 20 H 0.198156 21 H 0.878409 22 H 0.550677 23 H 0.905488 24 H 0.487996 25 H 0.393687 26 C -1.368744 27 C -1.515171 28 H 0.872184 29 H 0.654813 30 H 0.055444 31 H 0.799068 32 H 0.413384 33 H 0.343877 34 H 0.333966 35 H 0.248332 36 H 1.000845 37 H 0.401590 38 H 0.949324 39 O -1.091999 40 H 0.999344 41 O -0.780759 42 H 0.892906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.262346 2 C -0.156914 3 C 0.002857 4 C -0.247715 5 C 0.235655 6 C -0.044814 7 C 0.208386 8 O -0.337060 9 Si 0.454375 11 C 0.157734 12 C -0.015807 13 C -0.340775 14 C -0.159946 15 C -0.084601 16 C 0.233182 17 C -0.043838 18 C 0.235706 26 C -0.156291 27 C -0.221970 39 O -0.092655 41 O 0.112147 Electronic spatial extent (au): = 8523.6794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5222 Y= -0.1219 Z= 0.9211 Tot= 2.6879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.9859 YY= -135.3251 ZZ= -127.6962 XY= -2.6643 XZ= -3.8232 YZ= 3.3396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3498 YY= -4.9894 ZZ= 2.6396 XY= -2.6643 XZ= -3.8232 YZ= 3.3396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.0057 YYY= 32.8324 ZZZ= -3.9217 XYY= -26.3953 XXY= -18.0595 XXZ= -14.6384 XZZ= -26.0613 YZZ= -4.0477 YYZ= -26.6682 XYZ= 2.4411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6573.0147 YYYY= -1416.9581 ZZZZ= -3226.9087 XXXY= 1043.3882 XXXZ= 226.9343 YYYX= 957.1587 YYYZ= -236.4555 ZZZX= 278.0690 ZZZY= -180.0522 XXYY= -1332.5788 XXZZ= -1481.7865 YYZZ= -812.3422 XXYZ= -90.9213 YYXZ= 105.5482 ZZXY= 313.5330 N-N= 1.929911976125D+03 E-N=-7.339524516075D+03 KE= 1.473795793307D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 299.455 20.377 250.363 -14.532 11.168 330.360 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 1 23:55:38 2018, MaxMem= 3087007744 cpu: 22.5 (Enter /mnt/data/applications/G09/g09/l9999.exe) This type of calculation cannot be archived. ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 29 days 6 hours 5 minutes 13.5 seconds. File lengths (MBytes): RWF= 2562 Int= 0 D2E= 0 Chk= 72 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 1 23:55:39 2018.