Entering Gaussian System, Link 0=g09 Initial command: /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29931.inp" -scrdir="/scratch/" Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID= 29932. 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 29-Apr-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=8GB %chk=red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk ---------------------------------------------------------------------- #p irc=(stepsize=20,maxcyc=300,forward,recalc=20,maxpoints=5000,calcfc ,lqa) rm062x/def2tzvp scrf=(solvent=1,4-dioxane,smd,read) pop=(nbo,sav enbos) geom=connectivity empiricaldispersion=gd3 int=grid=ultrafine sc f=(save,xqc) temperature=373.15 ---------------------------------------------------------------------- 1/6=300,10=4,14=-1,18=10,22=1,26=4,38=1,39=20,40=2,42=5000,44=3,45=2,57=2,71=20,112=373150/1,23; 2/12=2,17=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=31,74=-55,75=-5,116=1,124=31,140=1/1,2,3; 4//1; 5/5=2,8=3,13=1,36=1,38=5,53=31/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7; 7/10=1,18=20,25=1/1,2,3,16; 1/6=300,10=4,14=-1,18=10,22=1,26=4,39=20,42=5000,44=3,45=2,71=20/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32205,71=2,72=31,74=-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=1,36=1,38=5,53=31/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/6=300,14=-1,18=10,22=1,26=4,39=20,42=5000,44=3,45=2,71=20/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7; 99/5=20,9=1/99; Leave Link 1 at Fri Apr 29 11:03:40 2016, MaxMem= 1073741824 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l101.exe) -------------------------------------------------------------------- ProjRed - IRC2f - CAT1H2SiPh2 - Dioxane - MauroFianchini - 26/3/2016 -------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.37161 1.65942 -0.12781 C 1.85089 0.73202 0.40535 C 2.14741 0.56689 1.75419 C 2.62755 0.07709 -0.54519 C 3.22396 -0.21528 2.14695 C 3.68684 -0.72916 -0.15381 C 3.9923 -0.86847 1.19297 O -0.4214 0.85687 -1.36436 Si -1.22985 -0.58766 -1.33783 H -0.49418 0.9295 0.78459 C 1.16035 2.8061 -1.44673 C 0.12003 3.14904 0.97427 C -0.12234 -1.96539 -0.74195 C 0.51422 -2.79722 -1.66512 C 0.17541 -2.13521 0.61418 C 1.425 -3.76229 -1.25359 C 1.08713 -3.09272 1.03071 C 1.71459 -3.9065 0.09497 H 0.30011 -2.68968 -2.72329 H -0.30183 -1.50027 1.35406 H 1.9086 -4.39853 -1.9843 H 1.31486 -3.20157 2.08367 H 2.429 -4.65295 0.41944 H -0.95139 3.37257 0.90873 H 0.30623 2.84604 2.00562 C 0.86359 4.24759 -1.05421 C 0.95014 4.31201 0.47308 H 4.82213 -1.49269 1.49927 H 1.52668 1.03666 2.50854 H 2.38951 0.18048 -1.59831 H 1.54789 4.9535 -1.52708 H -0.14966 4.52179 -1.36505 H 1.9913 4.18847 0.78519 H 2.24048 2.64281 -1.4099 H 0.81887 2.56076 -2.44845 H 3.45465 -0.32568 3.19907 H 4.27079 -1.25155 -0.90089 C -2.76661 -0.45316 -0.28395 C -3.33764 -1.58013 0.3106 C -3.39965 0.77927 -0.10304 C -4.50215 -1.48126 1.06091 H -2.86373 -2.54928 0.19501 C -4.56278 0.88454 0.64526 H -2.97545 1.67185 -0.55134 C -5.11566 -0.2482 1.22869 H -4.9287 -2.36583 1.51706 H -5.03892 1.84835 0.77538 H -6.02275 -0.1683 1.81453 H -1.57594 -0.86294 -2.74765 H 0.60099 5.2702 0.86049 NAtoms= 50 NQM= 50 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 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 0 0 0 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 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 12 1 12 1 1 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 0 1 1 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= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Apr 29 11:03:40 2016, MaxMem= 1073741824 cpu: 0.6 (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 =5000 Step size = 0.200 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 20 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 Fri Apr 29 11:03:40 2016, MaxMem= 1073741824 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.371612 1.659419 -0.127806 2 6 0 1.850891 0.732024 0.405353 3 6 0 2.147410 0.566886 1.754185 4 6 0 2.627545 0.077090 -0.545194 5 6 0 3.223960 -0.215275 2.146947 6 6 0 3.686838 -0.729163 -0.153808 7 6 0 3.992301 -0.868472 1.192968 8 8 0 -0.421398 0.856866 -1.364363 9 14 0 -1.229850 -0.587664 -1.337826 10 1 0 -0.494175 0.929497 0.784592 11 6 0 1.160347 2.806099 -1.446731 12 6 0 0.120032 3.149040 0.974270 13 6 0 -0.122340 -1.965389 -0.741947 14 6 0 0.514217 -2.797218 -1.665122 15 6 0 0.175409 -2.135206 0.614178 16 6 0 1.425000 -3.762290 -1.253588 17 6 0 1.087127 -3.092724 1.030712 18 6 0 1.714588 -3.906495 0.094969 19 1 0 0.300112 -2.689683 -2.723286 20 1 0 -0.301827 -1.500268 1.354057 21 1 0 1.908604 -4.398535 -1.984298 22 1 0 1.314857 -3.201570 2.083674 23 1 0 2.428995 -4.652952 0.419443 24 1 0 -0.951392 3.372571 0.908727 25 1 0 0.306230 2.846041 2.005620 26 6 0 0.863587 4.247592 -1.054213 27 6 0 0.950137 4.312011 0.473075 28 1 0 4.822128 -1.492690 1.499272 29 1 0 1.526683 1.036658 2.508537 30 1 0 2.389508 0.180475 -1.598305 31 1 0 1.547894 4.953503 -1.527080 32 1 0 -0.149657 4.521792 -1.365049 33 1 0 1.991304 4.188468 0.785189 34 1 0 2.240482 2.642811 -1.409902 35 1 0 0.818874 2.560763 -2.448449 36 1 0 3.454652 -0.325677 3.199070 37 1 0 4.270790 -1.251547 -0.900886 38 6 0 -2.766605 -0.453160 -0.283952 39 6 0 -3.337639 -1.580133 0.310604 40 6 0 -3.399647 0.779270 -0.103043 41 6 0 -4.502154 -1.481262 1.060907 42 1 0 -2.863730 -2.549283 0.195009 43 6 0 -4.562785 0.884537 0.645264 44 1 0 -2.975452 1.671852 -0.551340 45 6 0 -5.115664 -0.248203 1.228690 46 1 0 -4.928701 -2.365826 1.517056 47 1 0 -5.038920 1.848349 0.775383 48 1 0 -6.022752 -0.168297 1.814533 49 1 0 -1.575943 -0.862937 -2.747654 50 1 0 0.600987 5.270202 0.860491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825537 0.000000 3 C 2.808732 1.390878 0.000000 4 C 2.786972 1.391283 2.399494 0.000000 5 C 4.101813 2.411606 1.387443 2.772871 0.000000 6 C 4.086162 2.412142 2.773088 1.387562 2.402459 7 C 4.609129 2.787035 2.403922 2.403717 1.388197 8 O 1.673926 2.882842 4.050704 3.251944 5.173724 9 Si 3.013007 3.777726 4.722224 3.993702 5.667340 10 H 1.454250 2.383727 2.837176 3.498580 4.122019 11 C 1.917431 2.865110 4.029173 3.226907 5.128520 12 C 1.869983 3.026798 3.374322 4.246560 4.725268 13 C 3.709500 3.533550 4.218395 3.431079 4.754612 14 C 4.716491 4.304546 5.067166 3.739257 5.342378 15 C 3.871462 3.327440 3.534078 3.500195 3.915250 16 C 5.636660 4.809608 5.320746 4.085190 5.232706 17 C 4.943378 3.950077 3.878190 3.860581 3.753898 18 C 5.729975 4.650890 4.790769 4.136695 4.484855 19 H 5.065206 4.888903 5.836566 4.220908 6.196027 20 H 3.554302 3.243048 3.229859 3.830983 3.835499 21 H 6.519794 5.660071 6.220023 4.755956 6.024700 22 H 5.423059 4.310134 3.873367 4.402693 3.544945 23 H 6.661707 5.415937 5.395140 4.831485 4.827962 24 H 2.399923 3.883126 4.264885 5.077684 5.642641 25 H 2.442100 3.068534 2.940699 4.422923 4.231404 26 C 2.792653 3.932470 4.804466 4.556724 5.977957 27 C 2.780646 3.692188 4.135295 4.667454 5.335582 28 H 5.691245 3.869659 3.385403 3.385298 2.146023 29 H 2.944881 2.149720 1.083990 3.384958 2.139821 30 H 2.901990 2.146849 3.383358 1.084616 3.857440 31 H 3.767306 4.652633 5.510765 5.090103 6.559263 32 H 3.161593 4.636686 5.536011 5.304752 6.793763 33 H 3.138957 3.480086 3.752223 4.367854 4.771455 34 H 2.470527 2.664214 3.785442 2.735043 4.667661 35 H 2.529397 3.543096 4.837632 3.614181 5.882898 36 H 4.951146 3.390521 2.143185 3.855624 1.082760 37 H 4.926963 3.390682 3.855495 2.142906 3.385114 38 C 3.786262 4.816749 5.416829 5.426441 6.469368 39 C 4.944233 5.681187 6.064600 6.249976 6.949070 40 C 3.872683 5.275305 5.853567 6.084045 7.065674 41 C 5.918658 6.759406 6.992299 7.472659 7.904116 42 H 5.318347 5.747945 6.103529 6.131871 6.805705 43 C 5.054340 6.419973 6.808621 7.332803 8.006125 44 H 3.373777 5.009204 5.725392 5.825537 7.019595 45 C 5.965677 7.083193 7.327534 7.950457 8.390090 46 H 6.855763 7.536274 7.663444 8.204728 8.455029 47 H 5.488652 6.989463 7.365021 7.978469 8.626408 48 H 6.928284 8.049262 8.203395 8.969736 9.252804 49 H 4.125391 4.922250 6.014508 4.837747 6.885903 50 H 3.750613 4.729109 5.031033 5.749026 6.214935 6 7 8 9 10 6 C 0.000000 7 C 1.387991 0.000000 8 O 4.567114 5.384930 0.000000 9 Si 5.059223 5.809874 1.655586 0.000000 10 H 4.594847 4.850560 2.151413 2.710656 0.000000 11 C 4.533529 5.337644 2.511615 4.152412 3.352295 12 C 5.388425 5.584147 3.319098 4.596839 2.310757 13 C 4.047715 4.677328 2.905505 1.865416 3.293774 14 C 4.077554 4.897531 3.783935 2.833906 4.572347 15 C 3.859649 4.063038 3.636385 2.860063 3.141622 16 C 3.940214 4.577210 4.975747 4.139272 5.463541 17 C 3.707830 3.662466 4.859145 4.153755 4.328897 18 C 3.747946 3.952615 5.420488 4.662323 5.361066 19 H 4.681428 5.682087 3.865910 2.945975 5.102408 20 H 4.333325 4.343346 3.600026 2.990035 2.503007 21 H 4.469575 5.186343 5.782082 4.979012 6.467459 22 H 4.092116 3.661340 5.601289 5.001470 4.693179 23 H 4.160157 4.167080 6.454828 5.744711 6.312051 24 H 6.282227 6.519765 3.431706 4.561579 2.488587 25 H 5.373428 5.295765 3.980332 5.032743 2.409294 26 C 5.792199 6.404122 3.639286 5.276610 4.029203 27 C 5.770264 6.050654 4.146723 5.660258 3.691135 28 H 2.145817 1.082628 6.419921 6.744971 5.885647 29 H 3.856485 3.382235 4.338974 5.003139 2.658446 30 H 2.144080 3.385327 2.900591 3.709129 3.815083 31 H 6.225243 6.875259 4.548299 6.201307 5.070158 32 H 6.615008 7.263210 3.674987 5.222461 4.200504 33 H 5.285797 5.453707 4.641258 6.139582 4.098597 34 H 3.878134 4.708812 3.205819 4.741768 3.902512 35 H 4.930944 5.923699 2.369975 3.917058 3.851971 36 H 3.385041 2.146657 6.103040 6.526609 4.795665 37 H 1.082594 2.146748 5.164963 5.557760 5.504787 38 C 6.460653 6.930843 2.895419 1.868250 2.866612 39 C 7.091058 7.417078 4.153184 2.853961 3.822067 40 C 7.245427 7.683462 3.235261 2.846264 3.041748 41 C 8.312688 8.517553 5.291630 4.154565 4.685297 42 H 6.807676 7.129250 4.471966 2.977767 4.250213 43 C 8.443863 8.750001 4.603309 4.148310 4.071243 44 H 7.092885 7.618756 2.801500 2.961604 2.914196 45 C 8.923377 9.129131 5.475512 4.669239 4.789818 46 H 8.927372 9.051595 6.245326 4.999371 5.573211 47 H 9.145809 9.440257 5.184888 4.990874 4.636710 48 H 9.922957 10.058721 6.521618 5.751969 5.729842 49 H 5.868799 6.821574 2.490821 1.477556 4.106069 50 H 6.822291 7.021031 5.047057 6.519138 4.477372 11 12 13 14 15 11 C 0.000000 12 C 2.657275 0.000000 13 C 4.990902 5.400142 0.000000 14 C 5.644674 6.517650 1.396208 0.000000 15 C 5.443707 5.296790 1.398773 2.397553 0.000000 16 C 6.576555 7.377857 2.425879 1.389334 2.774424 17 C 6.398375 6.316492 2.424049 2.771835 1.386207 18 C 6.909627 7.286724 2.800469 2.401938 2.403355 19 H 5.707295 6.913395 2.151458 1.084950 3.385508 20 H 5.341083 4.683830 2.154480 3.385772 1.085505 21 H 7.263306 8.301687 3.404169 2.147185 3.857292 22 H 6.969915 6.556572 3.402619 3.854607 2.143570 23 H 7.792914 8.155380 3.883443 3.384603 3.384615 24 H 3.213801 1.096454 5.648528 6.843903 5.629569 25 H 3.556661 1.090945 5.557217 6.735279 5.173591 26 C 1.523167 2.423723 6.298468 7.079874 6.633041 27 C 2.449003 1.514190 6.483227 7.436602 6.495131 28 H 6.369235 6.628046 5.449245 5.502116 4.773700 29 H 4.348479 2.965603 4.721992 5.757006 3.933861 30 H 2.903052 4.536633 3.412838 3.519636 3.893545 31 H 2.183573 3.398769 7.160809 7.820564 7.531168 32 H 2.160182 2.725728 6.517094 7.355180 6.952599 33 H 2.753707 2.148912 6.683531 7.548882 6.581457 34 H 1.093028 3.230612 5.221551 5.713059 5.584879 35 H 1.086385 3.542521 4.927888 5.423502 5.643213 36 H 6.054364 5.305006 5.569124 6.197987 4.550769 37 H 5.141721 6.333259 4.453585 4.133400 4.455156 38 C 5.234097 4.784521 3.080379 4.262163 3.505904 39 C 6.523736 5.895848 3.405060 4.496842 3.569562 40 C 5.167889 4.377734 4.322279 5.527177 4.667933 41 C 7.532173 6.543073 4.761033 5.858921 4.744134 42 H 6.897001 6.479272 2.955341 3.864206 3.095727 43 C 6.389294 5.212005 5.455638 6.683499 5.618745 44 H 4.380990 3.753877 4.626673 5.778485 5.077406 45 C 7.474955 6.246479 5.636082 6.824015 5.651005 46 H 8.521112 7.496537 5.325838 6.319629 5.188479 47 H 6.654772 5.324109 6.404658 7.640333 6.563835 48 H 8.430883 7.031683 6.676825 7.858192 6.612623 49 H 4.758309 5.729311 2.711314 3.046652 3.998477 50 H 3.421690 2.177979 7.446126 8.453964 7.421715 16 17 18 19 20 16 C 0.000000 17 C 2.404268 0.000000 18 C 1.386817 1.389801 0.000000 19 H 2.139129 3.856726 3.379931 0.000000 20 H 3.859856 2.137677 3.382478 4.289728 0.000000 21 H 1.082875 3.386776 2.145483 2.460391 4.942729 22 H 3.385832 1.082791 2.147476 4.939494 2.457730 23 H 2.144835 2.146758 1.082986 4.273560 4.274378 24 H 7.824902 6.780153 7.794514 7.176956 4.936073 25 H 7.452793 6.068705 7.157570 7.280579 4.436741 26 C 8.032008 7.633945 8.278524 7.157450 6.340020 27 C 8.270502 7.426966 8.262638 7.724181 6.010502 28 H 4.926439 4.090219 4.177957 6.301700 5.126018 29 H 6.098674 4.407831 5.504124 6.539271 3.333507 30 H 4.073635 4.395652 4.475044 3.724106 4.334123 31 H 8.720949 8.455553 9.008795 7.836208 7.305722 32 H 8.433148 8.077757 8.754604 7.352039 6.609228 33 H 8.227507 7.341224 8.129047 7.904334 6.159852 34 H 6.458697 6.339021 6.740520 5.824561 5.591771 35 H 6.463442 6.643676 7.006904 5.283165 5.675121 36 H 5.979629 4.238337 5.048319 7.114348 4.346823 37 H 3.811397 4.154120 3.817675 4.599528 5.104455 38 C 5.427715 4.852514 5.670114 4.511889 3.139210 39 C 5.467288 4.731283 5.566278 4.865061 3.211126 40 C 6.725083 6.033977 6.939092 5.708548 4.112897 41 C 6.759521 5.817025 6.742601 6.232348 4.210587 42 H 4.686472 4.074678 4.776299 4.306513 3.001195 43 C 7.813591 6.920165 7.915947 6.911580 4.934110 44 H 7.027591 6.458221 7.316567 5.871086 4.565211 45 C 7.828844 6.826794 7.830758 7.135094 4.975581 46 H 7.070792 6.079070 6.966296 6.739872 4.709960 47 H 8.796491 7.874506 8.898936 7.831965 5.829936 48 H 8.820383 7.727679 8.763416 8.180941 5.891958 49 H 4.432171 5.132245 5.307669 2.618621 4.342073 50 H 9.313122 8.378773 9.275662 8.734630 6.848207 21 22 23 24 25 21 H 0.000000 22 H 4.281782 0.000000 23 H 2.472550 2.473354 0.000000 24 H 8.771503 7.052355 8.722123 0.000000 25 H 8.424425 6.131641 7.953426 1.749863 0.000000 26 C 8.758575 8.095677 9.156519 2.812996 3.411388 27 C 9.101151 7.692916 9.086279 2.165214 2.216389 28 H 5.391458 3.944965 4.108573 7.573179 6.282858 29 H 7.062064 4.264734 6.127817 3.762544 2.239709 30 H 4.620345 5.113714 5.237832 5.257024 4.943032 31 H 9.370153 8.921719 9.841203 3.831309 4.296870 32 H 9.175628 8.584219 9.695864 2.670870 3.791752 33 H 9.022944 7.533678 8.859800 3.056208 2.476093 34 H 7.072526 6.871582 7.523975 4.012063 3.930448 35 H 7.059375 7.347831 7.928113 3.881173 4.492540 36 H 6.770948 3.754143 5.244388 6.191602 4.625654 37 H 4.081328 4.631169 4.087179 7.206133 6.399667 38 C 6.349389 5.460562 6.717684 4.399284 5.056598 39 C 6.382243 5.236273 6.535146 5.530027 5.978451 40 C 7.650249 6.546401 7.984679 3.707134 4.738304 41 C 7.673433 6.151677 7.649308 6.015876 6.537476 42 H 5.562759 4.631752 5.699889 6.263768 6.514329 43 C 8.758100 7.301505 8.921870 4.393391 5.422672 44 H 7.921930 7.007160 8.375775 3.020109 4.322754 45 C 8.768631 7.127761 8.773743 5.527526 6.290859 46 H 7.946076 6.324677 7.782762 7.008441 7.403158 47 H 9.742047 8.220936 9.907743 4.364507 5.574899 48 H 9.758711 7.944412 9.669045 6.251154 7.012757 49 H 5.022473 6.096528 6.358793 5.630161 6.316067 50 H 10.163029 8.589337 10.099759 2.452185 2.697176 26 27 28 29 30 26 C 0.000000 27 C 1.531094 0.000000 28 H 7.425710 7.052655 0.000000 29 H 4.841795 3.899160 4.275064 0.000000 30 H 4.377889 4.840660 4.279264 4.282951 0.000000 31 H 1.090958 2.183906 7.837909 5.623907 4.847183 32 H 1.094746 2.152267 8.312459 5.473659 5.034759 33 H 2.158389 1.093941 6.387412 3.622114 4.680130 34 H 2.144219 2.827865 5.677196 4.294578 2.474026 35 H 2.188900 3.408724 6.931163 5.234081 2.975804 36 H 6.761570 5.933953 2.474111 2.459646 4.940195 37 H 6.470941 6.623268 2.474446 4.938641 2.465016 38 C 5.989045 6.090494 7.864438 5.333842 5.358593 39 C 7.312688 7.288949 8.246355 5.944757 6.288393 40 C 5.577557 5.633187 8.679101 5.581696 6.009050 41 C 8.129248 7.977157 9.334588 6.691968 7.571511 42 H 7.851812 7.854951 7.867014 6.122672 6.185795 43 C 6.606351 6.493808 9.718906 6.369972 7.339188 44 H 4.650327 4.840466 8.661500 5.480469 5.665963 45 C 7.821462 7.626300 10.019065 6.885467 8.031393 46 H 9.159657 8.957909 9.789859 7.364232 8.351366 47 H 6.628980 6.483041 10.436801 6.838846 7.974819 48 H 8.668993 8.396062 10.929997 7.676427 9.084890 49 H 5.910715 6.598050 7.705082 6.392362 4.258464 50 H 2.186500 1.090929 7.997673 4.636363 5.928727 31 32 33 34 35 31 H 0.000000 32 H 1.759064 0.000000 33 H 2.475576 3.052596 0.000000 34 H 2.415100 3.040616 2.696214 0.000000 35 H 2.665632 2.440787 3.805316 1.762464 0.000000 36 H 7.337708 7.571009 5.324069 5.615047 6.868285 37 H 6.805066 7.286099 6.134547 4.421230 5.370697 38 C 7.027964 5.724276 6.732419 5.993640 5.159887 39 C 8.362650 7.085516 7.867631 7.204778 6.483517 40 C 6.627991 5.114838 6.440026 6.082082 5.144955 41 C 9.203638 7.801676 8.624781 8.281064 7.547641 42 H 8.872419 7.733051 8.325681 7.455639 6.830960 43 C 7.656106 6.061904 7.341091 7.321180 6.429856 44 H 5.672915 4.095046 5.726110 5.374557 4.334293 45 C 8.891289 7.358095 8.389859 8.332647 7.525316 46 H 10.236485 8.864822 9.559334 9.222294 8.545825 47 H 7.637371 5.969392 7.409474 7.641749 6.724164 48 H 9.732106 8.160877 9.179654 9.304856 8.510501 49 H 6.714100 5.739442 7.122003 5.352098 4.188842 50 H 2.587939 2.465079 1.763179 3.840028 4.282245 36 37 38 39 40 36 H 0.000000 37 H 4.281700 0.000000 38 C 7.131040 7.109357 0.000000 39 C 7.486796 7.711282 1.396297 0.000000 40 C 7.688060 7.974734 1.397267 2.396191 0.000000 41 C 8.319728 8.992550 2.424411 1.388822 2.771337 42 H 7.341032 7.333927 2.152340 1.084990 3.384569 43 C 8.500932 9.218757 2.424693 2.772648 1.387060 44 H 7.707265 7.821539 2.151927 3.383716 1.085179 45 C 8.794243 9.677154 2.801459 2.403808 2.402900 46 H 8.790449 9.576988 3.402437 2.145768 3.854135 47 H 9.096231 9.954393 3.403315 3.855498 2.145176 48 H 9.579295 10.700651 3.884235 3.385988 3.384621 49 H 7.807628 6.143766 2.766843 3.601511 3.607867 50 H 6.702702 7.687855 6.738494 7.921000 6.091136 41 42 43 44 45 41 C 0.000000 42 H 2.138897 0.000000 43 C 2.402798 3.857543 0.000000 44 H 3.856460 4.288065 2.138072 0.000000 45 C 1.387437 3.381519 1.388942 3.381660 0.000000 46 H 1.082805 2.458774 3.385081 4.939260 2.145329 47 H 3.384664 4.940390 1.082852 2.459521 2.146371 48 H 2.145704 4.274503 2.146428 4.274288 1.082777 49 H 4.842538 3.627868 4.846316 3.634223 5.358996 50 H 8.465488 8.578547 6.778268 5.266147 7.954148 46 47 48 49 50 46 H 0.000000 47 H 4.280362 0.000000 48 H 2.472766 2.472776 0.000000 49 H 5.629157 5.635164 6.408602 0.000000 50 H 9.450791 6.597338 8.623305 7.441312 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326974 0.1926792 0.1288613 Leave Link 202 at Fri Apr 29 11:03:41 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.7877731357 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= 50 NActive= 50 NUniq= 50 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= -0.0044325357 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.7833406001 Hartrees. Force inversion solution in PCM. Using the following non-standard input for PCM: tabs=373.15 Eps=2.07913 EpsInf=1.92280 surfacetensionatinterface=32.13 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3812 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.85D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 410.110 Ang**2 GePol: Cavity volume = 526.906 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095341801 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.7738064199 Hartrees. Leave Link 301 at Fri Apr 29 11:03:41 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133642. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.86D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1043 1043 1043 1043 1043 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Fri Apr 29 11:03:45 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 29 11:03:46 2016, MaxMem= 1073741824 cpu: 1.2 (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= -1558.86436431199 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Apr 29 11:04:35 2016, MaxMem= 1073741824 cpu: 195.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43594032. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 3336. Iteration 1 A*A^-1 deviation from orthogonality is 9.03D-15 for 2473 802. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 2481 2443. E= -1558.63978701655 DIIS: error= 2.41D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1558.63978701655 IErMin= 1 ErrMin= 2.41D-02 ErrMax= 2.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-01 BMatP= 9.52D-01 IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.311 Goal= None Shift= 0.000 GapD= 0.311 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.10D-03 MaxDP=1.21D-01 OVMax= 1.70D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-03 CP: 9.66D-01 E= -1559.04081559345 Delta-E= -0.401028576907 Rises=F Damp=T DIIS: error= 7.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.04081559345 IErMin= 2 ErrMin= 7.40D-03 ErrMax= 7.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-02 BMatP= 9.52D-01 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.40D-02 Coeff-Com: -0.913D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.846D-01 0.108D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=7.56D-02 DE=-4.01D-01 OVMax= 9.57D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-03 CP: 9.31D-01 1.27D+00 E= -1559.43245774316 Delta-E= -0.391642149709 Rises=F Damp=F DIIS: error= 2.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.43245774316 IErMin= 3 ErrMin= 2.55D-03 ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 6.44D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02 Coeff-Com: -0.884D-01 0.342D+00 0.746D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.862D-01 0.333D+00 0.753D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=1.34D-02 DE=-3.92D-01 OVMax= 1.81D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.74D-04 CP: 9.30D-01 1.33D+00 9.33D-01 E= -1559.44348592085 Delta-E= -0.011028177683 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44348592085 IErMin= 4 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-03 BMatP= 1.55D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.349D-01 0.101D+00 0.353D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.346D-01 0.996D-01 0.349D+00 0.586D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.55D-05 MaxDP=4.72D-03 DE=-1.10D-02 OVMax= 1.02D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 5.46D-05 CP: 9.29D-01 1.33D+00 9.39D-01 7.99D-01 E= -1559.44535134496 Delta-E= -0.001865424112 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44535134496 IErMin= 5 ErrMin= 4.05D-04 ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-04 BMatP= 2.44D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: -0.783D-02 0.149D-01 0.881D-01 0.287D+00 0.618D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.223D-01 0.978D+00 Coeff: -0.780D-02 0.148D-01 0.877D-01 0.286D+00 0.620D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=1.10D-03 DE=-1.87D-03 OVMax= 2.86D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 9.29D-01 1.33D+00 9.41D-01 8.25D-01 8.01D-01 E= -1559.44556834698 Delta-E= -0.000217002021 Rises=F Damp=F DIIS: error= 7.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44556834698 IErMin= 6 ErrMin= 7.30D-05 ErrMax= 7.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 2.52D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.130D-02 0.164D-01 0.769D-01 0.218D+00 0.689D+00 Coeff: -0.129D-02 0.130D-02 0.164D-01 0.769D-01 0.218D+00 0.689D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=3.61D-04 DE=-2.17D-04 OVMax= 7.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 9.29D-01 1.33D+00 9.40D-01 8.32D-01 8.37D-01 CP: 1.05D+00 E= -1559.44557379687 Delta-E= -0.000005449895 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44557379687 IErMin= 7 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 6.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-03-0.209D-02-0.818D-02-0.144D-01-0.514D-02 0.333D+00 Coeff-Com: 0.696D+00 Coeff: 0.787D-03-0.209D-02-0.818D-02-0.144D-01-0.514D-02 0.333D+00 Coeff: 0.696D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=1.01D-04 DE=-5.45D-06 OVMax= 3.80D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 9.29D-01 1.33D+00 9.40D-01 8.36D-01 8.47D-01 CP: 1.14D+00 8.37D-01 E= -1559.44557539295 Delta-E= -0.000001596078 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44557539295 IErMin= 8 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03-0.104D-02-0.514D-02-0.127D-01-0.191D-01 0.100D+00 Coeff-Com: 0.333D+00 0.604D+00 Coeff: 0.447D-03-0.104D-02-0.514D-02-0.127D-01-0.191D-01 0.100D+00 Coeff: 0.333D+00 0.604D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=4.10D-05 DE=-1.60D-06 OVMax= 1.26D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.36D-07 CP: 9.29D-01 1.33D+00 9.40D-01 8.35D-01 8.49D-01 CP: 1.15D+00 8.96D-01 7.90D-01 E= -1559.44557556330 Delta-E= -0.000000170352 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44557556330 IErMin= 9 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-04-0.163D-03-0.112D-02-0.334D-02-0.677D-02 0.372D-02 Coeff-Com: 0.563D-01 0.246D+00 0.705D+00 Coeff: 0.775D-04-0.163D-03-0.112D-02-0.334D-02-0.677D-02 0.372D-02 Coeff: 0.563D-01 0.246D+00 0.705D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=7.37D-06 DE=-1.70D-07 OVMax= 2.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 9.29D-01 1.33D+00 9.40D-01 8.35D-01 8.49D-01 CP: 1.15D+00 8.92D-01 8.28D-01 1.00D+00 E= -1559.44557557633 Delta-E= -0.000000013031 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44557557633 IErMin=10 ErrMin= 7.96D-07 ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-10 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04 0.305D-04 0.354D-04-0.118D-03-0.912D-03-0.730D-02 Coeff-Com: -0.840D-02 0.415D-01 0.264D+00 0.712D+00 Coeff: -0.115D-04 0.305D-04 0.354D-04-0.118D-03-0.912D-03-0.730D-02 Coeff: -0.840D-02 0.415D-01 0.264D+00 0.712D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=3.54D-06 DE=-1.30D-08 OVMax= 1.04D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 9.29D-01 1.33D+00 9.40D-01 8.35D-01 8.49D-01 CP: 1.15D+00 8.91D-01 8.33D-01 1.05D+00 1.03D+00 E= -1559.44557557735 Delta-E= -0.000000001018 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1559.44557557735 IErMin=11 ErrMin= 3.84D-07 ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 9.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.241D-04 0.102D-03 0.203D-03 0.108D-03-0.319D-02 Coeff-Com: -0.769D-02-0.272D-02 0.463D-01 0.285D+00 0.682D+00 Coeff: -0.101D-04 0.241D-04 0.102D-03 0.203D-03 0.108D-03-0.319D-02 Coeff: -0.769D-02-0.272D-02 0.463D-01 0.285D+00 0.682D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=8.92D-07 DE=-1.02D-09 OVMax= 4.93D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 9.29D-01 1.33D+00 9.40D-01 8.35D-01 8.49D-01 CP: 1.15D+00 8.91D-01 8.37D-01 1.05D+00 1.09D+00 CP: 1.01D+00 E= -1559.44557557750 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1559.44557557750 IErMin=12 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-05 0.290D-05 0.294D-04 0.854D-04 0.168D-03 0.632D-04 Coeff-Com: -0.141D-02-0.817D-02-0.289D-01-0.146D-01 0.278D+00 0.775D+00 Coeff: -0.119D-05 0.290D-05 0.294D-04 0.854D-04 0.168D-03 0.632D-04 Coeff: -0.141D-02-0.817D-02-0.289D-01-0.146D-01 0.278D+00 0.775D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=9.96D-09 MaxDP=4.48D-07 DE=-1.51D-10 OVMax= 3.05D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44557558 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0037 KE= 1.553645223698D+03 PE=-8.765642970390D+03 EE= 3.098778364694D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.98 (included in total energy above) Leave Link 502 at Fri Apr 29 12:58:00 2016, MaxMem= 1073741824 cpu: 27195.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Apr 29 12:58:01 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42892481D+02 Leave Link 801 at Fri Apr 29 12:58:01 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 50. Will process 51 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133642. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 3 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Fri Apr 29 12:58:11 2016, MaxMem= 1073741824 cpu: 39.1 (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 Fri Apr 29 12:58:12 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 50. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1073741320. G2DrvN: will do 51 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= 2.0791, EpsInf= 1.9228) 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 = 261 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 Fri Apr 29 18:24:42 2016, MaxMem= 1073741824 cpu: 78257.2 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0791, EpsInf= 1.9228) 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= 1073740383 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= 760000000 NMat= 153 IRICut= 382 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 147 vectors produced by pass 0 Test12= 8.15D-14 1.00D-09 XBig12= 1.03D-01 9.55D-02. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 8.15D-14 1.00D-09 XBig12= 1.22D-02 1.78D-02. 147 vectors produced by pass 2 Test12= 8.15D-14 1.00D-09 XBig12= 2.68D-04 2.20D-03. 147 vectors produced by pass 3 Test12= 8.15D-14 1.00D-09 XBig12= 3.37D-06 1.90D-04. 147 vectors produced by pass 4 Test12= 8.15D-14 1.00D-09 XBig12= 3.28D-08 1.69D-05. 147 vectors produced by pass 5 Test12= 8.15D-14 1.00D-09 XBig12= 2.63D-10 1.10D-06. 127 vectors produced by pass 6 Test12= 8.15D-14 1.00D-09 XBig12= 1.25D-12 6.91D-08. 26 vectors produced by pass 7 Test12= 8.15D-14 1.00D-09 XBig12= 5.41D-15 4.87D-09. 26 vectors produced by pass 8 Test12= 8.15D-14 1.00D-09 XBig12= 1.60D-14 8.78D-09. 16 vectors produced by pass 9 Test12= 8.15D-14 1.00D-09 XBig12= 8.42D-15 5.23D-09. 15 vectors produced by pass 10 Test12= 8.15D-14 1.00D-09 XBig12= 2.77D-14 8.58D-09. 6 vectors produced by pass 11 Test12= 8.15D-14 1.00D-09 XBig12= 1.13D-14 6.47D-09. 6 vectors produced by pass 12 Test12= 8.15D-14 1.00D-09 XBig12= 9.18D-15 5.11D-09. 6 vectors produced by pass 13 Test12= 8.15D-14 1.00D-09 XBig12= 2.09D-14 6.99D-09. 6 vectors produced by pass 14 Test12= 8.15D-14 1.00D-09 XBig12= 1.53D-14 6.68D-09. 5 vectors produced by pass 15 Test12= 8.15D-14 1.00D-09 XBig12= 9.14D-15 4.89D-09. 5 vectors produced by pass 16 Test12= 8.15D-14 1.00D-09 XBig12= 1.68D-14 6.55D-09. 5 vectors produced by pass 17 Test12= 8.15D-14 1.00D-09 XBig12= 1.73D-14 6.05D-09. 4 vectors produced by pass 18 Test12= 8.15D-14 1.00D-09 XBig12= 6.00D-15 4.89D-09. 4 vectors produced by pass 19 Test12= 8.15D-14 1.00D-09 XBig12= 1.52D-14 6.18D-09. 4 vectors produced by pass 20 Test12= 8.15D-14 1.00D-09 XBig12= 5.30D-15 3.35D-09. 4 vectors produced by pass 21 Test12= 8.15D-14 1.00D-09 XBig12= 9.71D-15 4.42D-09. 4 vectors produced by pass 22 Test12= 8.15D-14 1.00D-09 XBig12= 9.05D-15 4.72D-09. 4 vectors produced by pass 23 Test12= 8.15D-14 1.00D-09 XBig12= 1.23D-14 5.19D-09. 4 vectors produced by pass 24 Test12= 8.15D-14 1.00D-09 XBig12= 1.09D-14 4.68D-09. 4 vectors produced by pass 25 Test12= 8.15D-14 1.00D-09 XBig12= 7.74D-15 3.96D-09. 4 vectors produced by pass 26 Test12= 8.15D-14 1.00D-09 XBig12= 7.81D-15 4.38D-09. 4 vectors produced by pass 27 Test12= 8.15D-14 1.00D-09 XBig12= 1.55D-14 6.56D-09. 4 vectors produced by pass 28 Test12= 8.15D-14 1.00D-09 XBig12= 1.31D-14 6.91D-09. 4 vectors produced by pass 29 Test12= 8.15D-14 1.00D-09 XBig12= 1.12D-14 3.87D-09. 4 vectors produced by pass 30 Test12= 8.15D-14 1.00D-09 XBig12= 9.70D-15 5.47D-09. 3 vectors produced by pass 31 Test12= 8.15D-14 1.00D-09 XBig12= 5.23D-15 3.61D-09. 3 vectors produced by pass 32 Test12= 8.15D-14 1.00D-09 XBig12= 7.59D-15 4.47D-09. 3 vectors produced by pass 33 Test12= 8.15D-14 1.00D-09 XBig12= 1.57D-14 4.62D-09. 3 vectors produced by pass 34 Test12= 8.15D-14 1.00D-09 XBig12= 9.33D-15 3.44D-09. 3 vectors produced by pass 35 Test12= 8.15D-14 1.00D-09 XBig12= 9.50D-15 4.81D-09. 2 vectors produced by pass 36 Test12= 8.15D-14 1.00D-09 XBig12= 5.52D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 1200 with 153 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 Sat Apr 30 21:13:49 2016, MaxMem= 1073741824 cpu: 385755.5 (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 -- -78.09460 -67.01196 -19.61191 -10.54525 -10.54391 Alpha occ. eigenvalues -- -10.54316 -10.54275 -10.54267 -10.54238 -10.54219 Alpha occ. eigenvalues -- -10.54204 -10.54196 -10.54193 -10.54130 -10.54078 Alpha occ. eigenvalues -- -10.54017 -10.53976 -10.53886 -10.53829 -10.52734 Alpha occ. eigenvalues -- -10.52595 -10.52527 -10.52375 -10.52312 -10.50538 Alpha occ. eigenvalues -- -6.89569 -5.54938 -5.01461 -5.01306 -5.01020 Alpha occ. eigenvalues -- -3.86081 -3.85985 -3.85964 -1.11491 -0.96527 Alpha occ. eigenvalues -- -0.95954 -0.95684 -0.91367 -0.85247 -0.84609 Alpha occ. eigenvalues -- -0.84496 -0.84248 -0.84124 -0.83497 -0.80050 Alpha occ. eigenvalues -- -0.76767 -0.69259 -0.69119 -0.69066 -0.68643 Alpha occ. eigenvalues -- -0.68380 -0.67509 -0.65020 -0.64785 -0.61533 Alpha occ. eigenvalues -- -0.59595 -0.59043 -0.56788 -0.54344 -0.53436 Alpha occ. eigenvalues -- -0.52460 -0.52122 -0.51948 -0.51693 -0.51614 Alpha occ. eigenvalues -- -0.51258 -0.49475 -0.49258 -0.48860 -0.48676 Alpha occ. eigenvalues -- -0.48310 -0.47710 -0.47034 -0.45780 -0.45409 Alpha occ. eigenvalues -- -0.44265 -0.43262 -0.42908 -0.42233 -0.42087 Alpha occ. eigenvalues -- -0.40776 -0.40110 -0.39950 -0.39871 -0.39113 Alpha occ. eigenvalues -- -0.38616 -0.37916 -0.36635 -0.35251 -0.34203 Alpha occ. eigenvalues -- -0.32067 -0.31393 -0.31075 -0.30974 -0.30413 Alpha occ. eigenvalues -- -0.29697 -0.27184 Alpha virt. eigenvalues -- -0.00050 0.00622 0.01063 0.01655 0.01891 Alpha virt. eigenvalues -- 0.02818 0.05735 0.06411 0.07440 0.08380 Alpha virt. eigenvalues -- 0.08637 0.08969 0.09501 0.09647 0.10000 Alpha virt. eigenvalues -- 0.10748 0.11097 0.11674 0.11789 0.12399 Alpha virt. eigenvalues -- 0.12588 0.12798 0.13486 0.13834 0.14119 Alpha virt. eigenvalues -- 0.14451 0.14734 0.14882 0.15336 0.15858 Alpha virt. eigenvalues -- 0.16608 0.16891 0.17683 0.17820 0.18053 Alpha virt. eigenvalues -- 0.18285 0.18832 0.18862 0.19503 0.19877 Alpha virt. eigenvalues -- 0.20847 0.21027 0.21314 0.21719 0.22833 Alpha virt. eigenvalues -- 0.22890 0.23176 0.23509 0.23560 0.24361 Alpha virt. eigenvalues -- 0.24462 0.24845 0.25312 0.25443 0.25772 Alpha virt. eigenvalues -- 0.26103 0.26238 0.26789 0.27159 0.27688 Alpha virt. eigenvalues -- 0.27944 0.28051 0.28416 0.28683 0.28911 Alpha virt. eigenvalues -- 0.29398 0.29957 0.30448 0.30835 0.31300 Alpha virt. eigenvalues -- 0.31813 0.32318 0.32562 0.32943 0.33162 Alpha virt. eigenvalues -- 0.33380 0.33951 0.34554 0.34819 0.35739 Alpha virt. eigenvalues -- 0.36332 0.36911 0.37330 0.37525 0.37928 Alpha virt. eigenvalues -- 0.38681 0.39014 0.39280 0.39615 0.39843 Alpha virt. eigenvalues -- 0.40381 0.40596 0.40898 0.41235 0.41636 Alpha virt. eigenvalues -- 0.41937 0.42452 0.42598 0.42829 0.43379 Alpha virt. eigenvalues -- 0.43684 0.43757 0.43987 0.44358 0.44516 Alpha virt. eigenvalues -- 0.45060 0.45257 0.45274 0.45691 0.45971 Alpha virt. eigenvalues -- 0.46145 0.46443 0.46945 0.47211 0.47445 Alpha virt. eigenvalues -- 0.47713 0.47943 0.48262 0.49015 0.49282 Alpha virt. eigenvalues -- 0.49526 0.49754 0.50087 0.50247 0.50791 Alpha virt. eigenvalues -- 0.51317 0.51793 0.52123 0.52240 0.52378 Alpha virt. eigenvalues -- 0.52725 0.53029 0.53283 0.53437 0.53639 Alpha virt. eigenvalues -- 0.53934 0.54365 0.54620 0.54977 0.55339 Alpha virt. eigenvalues -- 0.55756 0.56089 0.56320 0.57030 0.57204 Alpha virt. eigenvalues -- 0.58221 0.59032 0.59296 0.59649 0.60617 Alpha virt. eigenvalues -- 0.61115 0.61173 0.61443 0.62275 0.62763 Alpha virt. eigenvalues -- 0.62874 0.64620 0.65206 0.65613 0.66341 Alpha virt. eigenvalues -- 0.66849 0.68001 0.68302 0.69355 0.69516 Alpha virt. eigenvalues -- 0.70108 0.71411 0.72155 0.72549 0.72673 Alpha virt. eigenvalues -- 0.72888 0.73640 0.74080 0.74391 0.74880 Alpha virt. eigenvalues -- 0.75210 0.75571 0.76027 0.76381 0.77038 Alpha virt. eigenvalues -- 0.77451 0.77636 0.77837 0.78396 0.78862 Alpha virt. eigenvalues -- 0.79584 0.80037 0.80712 0.80942 0.81494 Alpha virt. eigenvalues -- 0.81853 0.82565 0.82901 0.83350 0.84028 Alpha virt. eigenvalues -- 0.85008 0.85366 0.85955 0.86108 0.87171 Alpha virt. eigenvalues -- 0.87397 0.88020 0.88577 0.89624 0.90126 Alpha virt. eigenvalues -- 0.90374 0.91450 0.92294 0.93056 0.93518 Alpha virt. eigenvalues -- 0.94187 0.94421 0.94794 0.95081 0.95620 Alpha virt. eigenvalues -- 0.95958 0.96140 0.96600 0.97104 0.97604 Alpha virt. eigenvalues -- 0.98320 0.99339 0.99779 1.01194 1.01678 Alpha virt. eigenvalues -- 1.02320 1.03159 1.04200 1.04550 1.05032 Alpha virt. eigenvalues -- 1.05422 1.06493 1.07025 1.07309 1.07607 Alpha virt. eigenvalues -- 1.08457 1.08590 1.09023 1.09800 1.10408 Alpha virt. eigenvalues -- 1.11407 1.12184 1.12534 1.13523 1.13791 Alpha virt. eigenvalues -- 1.14095 1.14996 1.15290 1.16103 1.16453 Alpha virt. eigenvalues -- 1.16922 1.17508 1.17610 1.19171 1.19844 Alpha virt. eigenvalues -- 1.20206 1.20341 1.21474 1.22250 1.22443 Alpha virt. eigenvalues -- 1.23021 1.23223 1.24180 1.24386 1.25233 Alpha virt. eigenvalues -- 1.25497 1.26117 1.26504 1.27137 1.27416 Alpha virt. eigenvalues -- 1.27496 1.28012 1.28040 1.28974 1.30335 Alpha virt. eigenvalues -- 1.30714 1.31003 1.31715 1.31824 1.31849 Alpha virt. eigenvalues -- 1.32522 1.32938 1.33532 1.34039 1.34296 Alpha virt. eigenvalues -- 1.34718 1.35055 1.35760 1.36093 1.36867 Alpha virt. eigenvalues -- 1.37410 1.38600 1.39876 1.40446 1.42119 Alpha virt. eigenvalues -- 1.42999 1.44194 1.44674 1.44814 1.46712 Alpha virt. eigenvalues -- 1.47493 1.48142 1.48793 1.48956 1.49548 Alpha virt. eigenvalues -- 1.50394 1.50473 1.51639 1.51782 1.52115 Alpha virt. eigenvalues -- 1.53190 1.54157 1.54798 1.55140 1.55891 Alpha virt. eigenvalues -- 1.56066 1.56571 1.56802 1.57585 1.57996 Alpha virt. eigenvalues -- 1.58736 1.59423 1.59592 1.60345 1.60914 Alpha virt. eigenvalues -- 1.61297 1.62103 1.62489 1.63271 1.63478 Alpha virt. eigenvalues -- 1.63987 1.64528 1.64947 1.65371 1.65801 Alpha virt. eigenvalues -- 1.66391 1.66812 1.67103 1.67800 1.68461 Alpha virt. eigenvalues -- 1.68995 1.69336 1.70553 1.70762 1.71301 Alpha virt. eigenvalues -- 1.71809 1.72519 1.73067 1.73237 1.73931 Alpha virt. eigenvalues -- 1.74308 1.74931 1.75524 1.75569 1.75881 Alpha virt. eigenvalues -- 1.76316 1.76354 1.76827 1.77276 1.78120 Alpha virt. eigenvalues -- 1.78425 1.79273 1.79769 1.80113 1.80801 Alpha virt. eigenvalues -- 1.81444 1.81555 1.82693 1.83628 1.83842 Alpha virt. eigenvalues -- 1.85393 1.86187 1.86733 1.87338 1.87758 Alpha virt. eigenvalues -- 1.88223 1.88418 1.90035 1.90210 1.90857 Alpha virt. eigenvalues -- 1.91635 1.93174 1.93494 1.93677 1.94569 Alpha virt. eigenvalues -- 1.95117 1.96712 1.97462 1.98221 1.98763 Alpha virt. eigenvalues -- 1.99291 2.00168 2.00968 2.01608 2.02598 Alpha virt. eigenvalues -- 2.03443 2.04401 2.04655 2.05003 2.06176 Alpha virt. eigenvalues -- 2.06834 2.07206 2.08190 2.08784 2.09407 Alpha virt. eigenvalues -- 2.10207 2.10396 2.11087 2.11264 2.11852 Alpha virt. eigenvalues -- 2.12167 2.12973 2.13312 2.14613 2.15462 Alpha virt. eigenvalues -- 2.15495 2.16362 2.17075 2.18389 2.20625 Alpha virt. eigenvalues -- 2.20705 2.21173 2.21266 2.21672 2.22286 Alpha virt. eigenvalues -- 2.22866 2.23608 2.25304 2.25916 2.26563 Alpha virt. eigenvalues -- 2.27423 2.27911 2.28716 2.29685 2.30742 Alpha virt. eigenvalues -- 2.30969 2.31488 2.31955 2.32525 2.33848 Alpha virt. eigenvalues -- 2.35309 2.36039 2.36600 2.37070 2.39180 Alpha virt. eigenvalues -- 2.39425 2.40861 2.42523 2.42780 2.43237 Alpha virt. eigenvalues -- 2.44080 2.44544 2.44775 2.46965 2.47310 Alpha virt. eigenvalues -- 2.47793 2.48706 2.49111 2.49441 2.50207 Alpha virt. eigenvalues -- 2.52067 2.52464 2.53537 2.54459 2.55135 Alpha virt. eigenvalues -- 2.55735 2.56243 2.56523 2.58172 2.58783 Alpha virt. eigenvalues -- 2.59077 2.59935 2.60228 2.61627 2.62781 Alpha virt. eigenvalues -- 2.62903 2.63459 2.63609 2.63709 2.64383 Alpha virt. eigenvalues -- 2.64856 2.65112 2.65341 2.65406 2.65872 Alpha virt. eigenvalues -- 2.66453 2.66915 2.67548 2.67640 2.67986 Alpha virt. eigenvalues -- 2.68170 2.68857 2.69106 2.69718 2.70057 Alpha virt. eigenvalues -- 2.70297 2.70636 2.71375 2.71460 2.71835 Alpha virt. eigenvalues -- 2.72017 2.72519 2.72911 2.73087 2.73717 Alpha virt. eigenvalues -- 2.73883 2.75460 2.75589 2.75828 2.76180 Alpha virt. eigenvalues -- 2.76889 2.77420 2.77711 2.77938 2.78669 Alpha virt. eigenvalues -- 2.79349 2.79664 2.79811 2.79899 2.80463 Alpha virt. eigenvalues -- 2.80772 2.81197 2.81803 2.83362 2.84315 Alpha virt. eigenvalues -- 2.84765 2.84983 2.85390 2.85795 2.85994 Alpha virt. eigenvalues -- 2.86765 2.87680 2.87887 2.88094 2.88793 Alpha virt. eigenvalues -- 2.89137 2.89297 2.90144 2.90922 2.91276 Alpha virt. eigenvalues -- 2.91976 2.92598 2.92848 2.94126 2.94920 Alpha virt. eigenvalues -- 2.95807 2.96608 2.97183 2.97737 2.98252 Alpha virt. eigenvalues -- 2.98769 2.99555 3.01299 3.02009 3.03496 Alpha virt. eigenvalues -- 3.04159 3.04783 3.05151 3.06318 3.07222 Alpha virt. eigenvalues -- 3.07677 3.08533 3.09170 3.09937 3.10993 Alpha virt. eigenvalues -- 3.11640 3.12056 3.12833 3.13321 3.14166 Alpha virt. eigenvalues -- 3.14364 3.14878 3.15178 3.15578 3.16241 Alpha virt. eigenvalues -- 3.16523 3.16656 3.17327 3.17914 3.18254 Alpha virt. eigenvalues -- 3.18955 3.19535 3.19632 3.20075 3.20775 Alpha virt. eigenvalues -- 3.21439 3.21799 3.22793 3.23018 3.23185 Alpha virt. eigenvalues -- 3.23902 3.24550 3.24628 3.24946 3.25308 Alpha virt. eigenvalues -- 3.26433 3.26940 3.27642 3.28224 3.28827 Alpha virt. eigenvalues -- 3.29090 3.29692 3.30013 3.30348 3.31369 Alpha virt. eigenvalues -- 3.32091 3.32312 3.33161 3.33524 3.33803 Alpha virt. eigenvalues -- 3.34906 3.35336 3.35481 3.35653 3.36422 Alpha virt. eigenvalues -- 3.36886 3.37237 3.37808 3.38368 3.39213 Alpha virt. eigenvalues -- 3.39783 3.39864 3.40622 3.41251 3.41316 Alpha virt. eigenvalues -- 3.41806 3.42219 3.42676 3.42991 3.43803 Alpha virt. eigenvalues -- 3.44055 3.44459 3.44821 3.45778 3.46440 Alpha virt. eigenvalues -- 3.46944 3.47571 3.47819 3.48086 3.49097 Alpha virt. eigenvalues -- 3.49254 3.49578 3.50452 3.50857 3.51564 Alpha virt. eigenvalues -- 3.51943 3.53065 3.53375 3.53709 3.54514 Alpha virt. eigenvalues -- 3.54784 3.55512 3.56048 3.56283 3.56827 Alpha virt. eigenvalues -- 3.56925 3.57824 3.58309 3.58837 3.59069 Alpha virt. eigenvalues -- 3.60642 3.61139 3.62457 3.64246 3.65888 Alpha virt. eigenvalues -- 3.66614 3.67676 3.67812 3.68454 3.68650 Alpha virt. eigenvalues -- 3.69575 3.70209 3.71293 3.72195 3.73905 Alpha virt. eigenvalues -- 3.74451 3.75196 3.75970 3.76351 3.77260 Alpha virt. eigenvalues -- 3.78083 3.80465 3.81671 3.83461 3.85994 Alpha virt. eigenvalues -- 3.86644 3.90030 3.90168 3.90901 3.91832 Alpha virt. eigenvalues -- 3.93809 3.94430 3.95630 3.97139 3.97479 Alpha virt. eigenvalues -- 3.97827 4.01133 4.02862 4.03085 4.03425 Alpha virt. eigenvalues -- 4.04059 4.04765 4.05455 4.07683 4.08083 Alpha virt. eigenvalues -- 4.08784 4.10447 4.10806 4.11249 4.12164 Alpha virt. eigenvalues -- 4.12276 4.12399 4.12934 4.14983 4.16348 Alpha virt. eigenvalues -- 4.16839 4.17209 4.18369 4.18432 4.18642 Alpha virt. eigenvalues -- 4.19585 4.19790 4.20097 4.20746 4.20937 Alpha virt. eigenvalues -- 4.21747 4.22083 4.22667 4.23568 4.24289 Alpha virt. eigenvalues -- 4.24951 4.25196 4.26357 4.27014 4.27997 Alpha virt. eigenvalues -- 4.28411 4.29093 4.30462 4.31734 4.32268 Alpha virt. eigenvalues -- 4.33156 4.33939 4.34500 4.36301 4.36869 Alpha virt. eigenvalues -- 4.38996 4.42117 4.45548 4.47694 4.57140 Alpha virt. eigenvalues -- 4.57600 4.57754 4.58995 4.59913 4.60305 Alpha virt. eigenvalues -- 4.60653 4.60849 4.60987 4.61453 4.62232 Alpha virt. eigenvalues -- 4.62677 4.64850 4.66099 4.66151 4.67571 Alpha virt. eigenvalues -- 4.68961 4.70747 4.79909 4.80665 4.82247 Alpha virt. eigenvalues -- 4.83851 4.85118 4.85853 4.87122 4.87642 Alpha virt. eigenvalues -- 4.88988 4.89166 4.89783 4.94015 5.11397 Alpha virt. eigenvalues -- 5.11862 5.12817 5.13330 5.13875 5.13996 Alpha virt. eigenvalues -- 5.21528 5.22976 5.23606 5.24972 5.26139 Alpha virt. eigenvalues -- 5.26369 5.27322 5.28655 5.31438 5.32908 Alpha virt. eigenvalues -- 5.33711 5.34866 5.35555 5.43115 5.47545 Alpha virt. eigenvalues -- 5.48003 5.48689 5.53027 5.55425 6.55011 Alpha virt. eigenvalues -- 6.57004 6.61480 6.75119 6.85822 6.91712 Alpha virt. eigenvalues -- 6.98524 7.20265 7.89409 8.09436 8.12194 Alpha virt. eigenvalues -- 12.31131 16.02184 22.15116 22.16252 22.45865 Alpha virt. eigenvalues -- 22.52859 22.59562 22.64804 22.69800 22.71443 Alpha virt. eigenvalues -- 22.72108 22.72793 22.74573 22.76231 22.79073 Alpha virt. eigenvalues -- 22.81628 22.83116 22.84464 22.90400 22.90890 Alpha virt. eigenvalues -- 22.94214 23.20573 23.23014 23.29148 44.14788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.448617 0.389250 -0.064425 -0.068073 0.008121 0.006267 2 C 0.389250 5.375593 0.363672 0.261715 -0.026182 -0.008106 3 C -0.064425 0.363672 5.149344 -0.030992 0.460544 -0.066240 4 C -0.068073 0.261715 -0.030992 5.239010 -0.057443 0.457253 5 C 0.008121 -0.026182 0.460544 -0.057443 4.969890 -0.031487 6 C 0.006267 -0.008106 -0.066240 0.457253 -0.031487 4.964311 7 C -0.000840 -0.060472 -0.032912 -0.037449 0.483004 0.481278 8 O 0.232664 -0.018839 -0.001022 0.011727 0.000161 0.001401 9 Si -0.040091 -0.006179 0.000112 -0.005937 0.000286 0.000435 10 H 0.405893 -0.097527 0.003348 0.011687 -0.003402 -0.001272 11 C 0.273388 -0.071390 0.017814 -0.000956 -0.001583 -0.000810 12 C 0.304150 -0.003334 -0.008394 0.006835 0.004601 0.000021 13 C 0.003543 0.012985 -0.008197 0.002811 0.000370 -0.000853 14 C -0.000620 -0.005025 0.001040 0.000345 -0.000344 -0.002556 15 C 0.005614 -0.016449 0.010995 0.003140 -0.002173 -0.005657 16 C -0.000209 0.000499 -0.000221 0.000692 0.000539 -0.000527 17 C 0.000095 -0.000189 -0.000532 0.002225 -0.002646 -0.003548 18 C -0.000022 -0.001392 -0.000334 -0.000472 0.000401 -0.001040 19 H -0.000008 0.000103 0.000010 -0.000287 0.000001 0.000023 20 H 0.000681 -0.004687 0.002124 0.000694 -0.001688 -0.000483 21 H 0.000000 0.000013 0.000003 -0.000032 -0.000003 0.000032 22 H 0.000017 -0.000103 0.000182 -0.000311 0.001858 -0.000465 23 H -0.000001 0.000001 -0.000031 -0.000003 -0.000054 0.000000 24 H -0.036644 0.004783 -0.000267 -0.000341 -0.000081 0.000003 25 H -0.028739 -0.013846 0.003489 -0.000751 0.001306 0.000024 26 C -0.032878 -0.000439 0.000645 0.001873 0.000119 -0.000007 27 C -0.055129 0.006225 -0.004613 -0.000016 -0.001046 -0.000077 28 H 0.000035 -0.001223 0.007681 0.007163 -0.042017 -0.041964 29 H -0.004994 -0.061151 0.412942 0.009129 -0.017734 -0.001428 30 H -0.003772 -0.069287 0.005213 0.432024 -0.001524 -0.018729 31 H 0.007454 -0.000534 0.000045 -0.000027 -0.000007 -0.000008 32 H -0.004371 0.000327 0.000000 -0.000078 0.000002 -0.000001 33 H -0.004036 0.002254 0.000411 0.000555 -0.000058 -0.000070 34 H -0.051592 0.002472 0.001304 -0.003991 -0.000070 0.000112 35 H -0.032969 0.001875 -0.000646 -0.000202 0.000051 0.000139 36 H -0.000284 0.006237 -0.037783 -0.000934 0.421226 0.005435 37 H -0.000345 0.006803 -0.000781 -0.041224 0.005541 0.426572 38 C 0.000701 -0.003592 0.000441 0.001390 -0.000066 -0.000066 39 C 0.000959 -0.000087 -0.000012 0.000035 0.000007 0.000010 40 C 0.004620 0.001873 -0.000078 -0.000166 -0.000006 0.000003 41 C -0.000054 -0.000034 0.000004 0.000000 0.000000 0.000000 42 H 0.000035 0.000008 0.000000 0.000006 -0.000001 0.000001 43 C 0.000178 0.000034 0.000005 -0.000004 -0.000001 0.000000 44 H 0.001996 0.000698 -0.000023 -0.000057 0.000001 -0.000001 45 C -0.000025 0.000010 -0.000004 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000038 -0.000002 0.000000 0.000000 0.000000 0.000000 48 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 49 H -0.000729 0.000361 0.000011 -0.000133 0.000001 0.000043 50 H 0.008066 -0.000208 -0.000086 0.000036 0.000006 0.000001 7 8 9 10 11 12 1 P -0.000840 0.232664 -0.040091 0.405893 0.273388 0.304150 2 C -0.060472 -0.018839 -0.006179 -0.097527 -0.071390 -0.003334 3 C -0.032912 -0.001022 0.000112 0.003348 0.017814 -0.008394 4 C -0.037449 0.011727 -0.005937 0.011687 -0.000956 0.006835 5 C 0.483004 0.000161 0.000286 -0.003402 -0.001583 0.004601 6 C 0.481278 0.001401 0.000435 -0.001272 -0.000810 0.000021 7 C 4.966666 -0.000041 -0.000118 0.001140 0.000398 -0.000533 8 O -0.000041 8.038052 0.383400 -0.099860 -0.100575 0.009970 9 Si -0.000118 0.383400 12.210222 -0.010054 0.010211 -0.003440 10 H 0.001140 -0.099860 -0.010054 0.858514 0.045496 -0.125287 11 C 0.000398 -0.100575 0.010211 0.045496 5.459680 -0.142266 12 C -0.000533 0.009970 -0.003440 -0.125287 -0.142266 5.456670 13 C -0.002591 -0.029288 0.389401 -0.014713 -0.002092 0.000976 14 C 0.000793 0.000150 -0.026054 0.001315 0.000418 -0.000095 15 C 0.005892 -0.006414 -0.057671 0.007902 0.001071 -0.000012 16 C -0.000858 0.000629 0.011554 -0.000268 -0.000073 0.000006 17 C -0.006379 0.000687 0.003962 0.000119 -0.000050 0.000041 18 C -0.003767 -0.000141 -0.000856 0.000282 0.000038 -0.000013 19 H 0.000007 0.000080 -0.009647 0.000016 0.000030 -0.000002 20 H 0.000794 -0.000732 -0.007903 0.004996 0.000202 -0.000254 21 H -0.000008 0.000006 -0.000437 -0.000001 0.000000 0.000000 22 H 0.000357 0.000013 -0.000376 0.000002 -0.000001 0.000000 23 H 0.000097 -0.000001 0.000073 0.000002 0.000000 0.000000 24 H 0.000005 -0.000210 0.000202 -0.002216 0.005247 0.403068 25 H -0.000017 -0.000212 0.000411 0.006902 0.006463 0.407957 26 C -0.000005 0.006449 -0.000093 -0.001541 0.222601 -0.055254 27 C 0.000114 -0.001554 -0.000153 0.013063 -0.039072 0.200550 28 H 0.424817 0.000000 0.000000 0.000002 0.000000 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0.416030 0.390341 -0.032877 -0.049080 39 C 0.000000 0.416030 5.065466 -0.057038 0.492739 0.416487 40 C 0.000000 0.390341 -0.057038 5.126520 -0.052974 0.005683 41 C 0.000000 -0.032877 0.492739 -0.052974 4.926461 -0.025254 42 H 0.000000 -0.049080 0.416487 0.005683 -0.025254 0.477531 43 C 0.000000 -0.032782 -0.048408 0.483262 -0.037596 -0.001112 44 H 0.000000 -0.054898 0.005990 0.410098 -0.001028 -0.000048 45 C 0.000000 -0.048921 -0.049742 -0.042670 0.512613 0.003353 46 H 0.000000 0.004668 -0.030860 -0.000263 0.410812 -0.002298 47 H 0.000000 0.005249 -0.000005 -0.032376 0.003871 0.000078 48 H 0.000000 -0.000539 0.004716 0.005189 -0.034297 -0.000246 49 H 0.000000 -0.040042 0.001134 0.005334 -0.000435 0.000487 50 H 0.000000 0.000001 0.000000 0.000006 0.000000 0.000000 43 44 45 46 47 48 1 P 0.000178 0.001996 -0.000025 0.000000 0.000038 -0.000002 2 C 0.000034 0.000698 0.000010 0.000000 -0.000002 0.000000 3 C 0.000005 -0.000023 -0.000004 0.000000 0.000000 0.000000 4 C -0.000004 -0.000057 0.000000 0.000000 0.000000 0.000000 5 C -0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.001879 0.010586 -0.000072 0.000002 -0.000012 0.000000 9 Si 0.003845 -0.008443 0.000545 -0.000326 -0.000438 0.000087 10 H -0.000760 -0.003459 -0.000133 -0.000003 0.000065 0.000001 11 C 0.000017 -0.000252 -0.000006 0.000000 0.000003 0.000000 12 C -0.000101 -0.001274 -0.000005 0.000000 0.000002 0.000001 13 C -0.000628 0.000931 0.000134 0.000068 0.000007 -0.000004 14 C 0.000004 0.000012 0.000006 0.000007 0.000000 0.000000 15 C 0.000289 -0.000168 -0.000264 -0.000003 -0.000003 0.000003 16 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000010 -0.000012 -0.000023 -0.000004 0.000000 0.000000 18 C -0.000001 0.000001 0.000001 0.000000 0.000000 0.000000 19 H 0.000001 -0.000004 0.000001 0.000000 0.000000 0.000000 20 H 0.000127 -0.000005 -0.000080 0.000018 0.000000 -0.000001 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 0.000505 0.000368 -0.000007 0.000000 0.000037 -0.000001 25 H 0.000034 -0.000014 -0.000007 0.000000 0.000002 0.000000 26 C -0.000008 -0.000054 0.000000 0.000000 0.000000 0.000000 27 C -0.000009 0.000074 0.000001 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000003 -0.000003 -0.000001 0.000000 0.000000 0.000000 30 H 0.000000 -0.000011 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000280 0.000001 0.000000 -0.000001 0.000000 33 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000022 0.000000 0.000000 0.000000 0.000000 35 H -0.000003 0.000061 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C -0.032782 -0.054898 -0.048921 0.004668 0.005249 -0.000539 39 C -0.048408 0.005990 -0.049742 -0.030860 -0.000005 0.004716 40 C 0.483262 0.410098 -0.042670 -0.000263 -0.032376 0.005189 41 C -0.037596 -0.001028 0.512613 0.410812 0.003871 -0.034297 42 H -0.001112 -0.000048 0.003353 -0.002298 0.000078 -0.000246 43 C 4.930546 -0.024249 0.508992 0.004213 0.410470 -0.035331 44 H -0.024249 0.495851 0.003052 0.000083 -0.002555 -0.000268 45 C 0.508992 0.003052 4.907562 -0.034491 -0.033087 0.413716 46 H 0.004213 0.000083 -0.034491 0.500154 -0.000203 -0.003988 47 H 0.410470 -0.002555 -0.033087 -0.000203 0.501319 -0.003974 48 H -0.035331 -0.000268 0.413716 -0.003988 -0.003974 0.501891 49 H -0.000208 0.000416 0.000144 0.000011 0.000007 -0.000001 50 H 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000000 49 50 1 P -0.000729 0.008066 2 C 0.000361 -0.000208 3 C 0.000011 -0.000086 4 C -0.000133 0.000036 5 C 0.000001 0.000006 6 C 0.000043 0.000001 7 C -0.000001 0.000000 8 O -0.016559 0.000002 9 Si 0.440540 -0.000011 10 H -0.000824 -0.000680 11 C -0.000336 0.005866 12 C -0.000053 -0.037940 13 C -0.041980 0.000000 14 C 0.003281 0.000000 15 C 0.003478 0.000000 16 C 0.001030 0.000000 17 C -0.000656 0.000000 18 C 0.000089 0.000000 19 H 0.004536 0.000000 20 H 0.000363 0.000000 21 H 0.000014 0.000000 22 H 0.000003 0.000000 23 H -0.000001 0.000000 24 H 0.000003 -0.006203 25 H 0.000001 -0.003554 26 C 0.000018 -0.042889 27 C 0.000000 0.428668 28 H 0.000000 0.000000 29 H -0.000001 -0.000047 30 H -0.000141 0.000003 31 H -0.000001 -0.002891 32 H -0.000004 -0.003946 33 H 0.000000 -0.017887 34 H -0.000002 0.000036 35 H -0.000023 -0.000079 36 H 0.000000 0.000000 37 H 0.000000 0.000000 38 C -0.040042 0.000001 39 C 0.001134 0.000000 40 C 0.005334 0.000006 41 C -0.000435 0.000000 42 H 0.000487 0.000000 43 C -0.000208 0.000000 44 H 0.000416 -0.000007 45 C 0.000144 0.000000 46 H 0.000011 0.000000 47 H 0.000007 0.000000 48 H -0.000001 0.000000 49 H 0.689550 0.000000 50 H 0.000000 0.529519 Mulliken charges: 1 1 P 0.328469 2 C 0.032486 3 C -0.183787 4 C -0.200469 5 C -0.168419 6 C -0.157970 7 C -0.148547 8 O -0.409198 9 Si 0.431909 10 H 0.000727 11 C -0.427839 12 C -0.399632 13 C -0.082388 14 C -0.166824 15 C -0.183418 16 C -0.167553 17 C -0.169666 18 C -0.134339 19 H 0.152408 20 H 0.196427 21 H 0.150395 22 H 0.154268 23 H 0.152729 24 H 0.175126 25 H 0.168699 26 C -0.269997 27 C -0.250776 28 H 0.153284 29 H 0.160389 30 H 0.197093 31 H 0.142058 32 H 0.144691 33 H 0.148005 34 H 0.169297 35 H 0.165066 36 H 0.152092 37 H 0.154122 38 C -0.068127 39 C -0.178746 40 C -0.188758 41 C -0.168024 42 H 0.179775 43 C -0.163216 44 H 0.166313 45 C -0.140593 46 H 0.152404 47 H 0.151509 48 H 0.153049 49 H -0.048724 50 H 0.144220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.329196 2 C 0.032486 3 C -0.023398 4 C -0.003376 5 C -0.016328 6 C -0.003848 7 C 0.004737 8 O -0.409198 9 Si 0.383185 11 C -0.093476 12 C -0.055807 13 C -0.082388 14 C -0.014416 15 C 0.013009 16 C -0.017158 17 C -0.015398 18 C 0.018390 26 C 0.016752 27 C 0.041449 38 C -0.068127 39 C 0.001029 40 C -0.022445 41 C -0.015619 43 C -0.011707 45 C 0.012456 APT charges: 1 1 P 0.297608 2 C -0.308895 3 C -0.365861 4 C -0.409617 5 C -0.693940 6 C -0.624262 7 C -0.681201 8 O -0.394406 9 Si 0.009546 10 H 0.106559 11 C -0.717285 12 C -0.595404 13 C -0.377308 14 C -0.510870 15 C -0.299996 16 C -0.734637 17 C -0.510636 18 C -0.709200 19 H 0.495507 20 H 0.172292 21 H 0.909509 22 H 0.553390 23 H 0.935237 24 H 0.389617 25 H 0.298528 26 C -1.381139 27 C -1.368095 28 H 0.946660 29 H 0.341062 30 H 0.316167 31 H 0.820799 32 H 0.367413 33 H 0.381551 34 H 0.403403 35 H 0.325445 36 H 0.762147 37 H 0.706412 38 C -0.334337 39 C -0.441966 40 C -0.394086 41 C -0.697014 42 H 0.286800 43 C -0.631971 44 H 0.178438 45 C -0.744962 46 H 0.868420 47 H 0.777266 48 H 1.117247 49 H 0.346634 50 H 0.813432 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.404167 2 C -0.308895 3 C -0.024800 4 C -0.093450 5 C 0.068207 6 C 0.082150 7 C 0.265460 8 O -0.394406 9 Si 0.356180 11 C 0.011563 12 C 0.092741 13 C -0.377308 14 C -0.015364 15 C -0.127704 16 C 0.174872 17 C 0.042754 18 C 0.226036 26 C -0.192927 27 C -0.173112 38 C -0.334337 39 C -0.155166 40 C -0.215648 41 C 0.171406 43 C 0.145296 45 C 0.372285 Electronic spatial extent (au): = 8968.0143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0750 Y= -0.3200 Z= 1.6834 Tot= 2.0228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.8720 YY= -156.0845 ZZ= -159.7425 XY= -9.1389 XZ= -3.5677 YZ= 0.7606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3610 YY= 1.1485 ZZ= -2.5095 XY= -9.1389 XZ= -3.5677 YZ= 0.7606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3661 YYY= 11.2466 ZZZ= 8.5578 XYY= 8.7089 XXY= -20.2863 XXZ= 33.6722 XZZ= 21.1385 YZZ= -11.6425 YYZ= 0.4820 XYZ= 3.5066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5953.7371 YYYY= -4982.8167 ZZZZ= -1403.8808 XXXY= -160.9973 XXXZ= -192.0988 YYYX= -123.2713 YYYZ= 1.3482 ZZZX= 26.7199 ZZZY= 8.0386 XXYY= -1750.3107 XXZZ= -1222.0609 YYZZ= -1057.8263 XXYZ= -49.9222 YYXZ= -28.5255 ZZXY= -26.7513 N-N= 2.553773806420D+03 E-N=-8.765642947563D+03 KE= 1.553645223698D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 365.280 -54.036 370.442 -19.722 -2.038 381.065 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Apr 30 21:13:53 2016, MaxMem= 1073741824 cpu: 12.6 (Enter /mnt/data/applications/G09/g09/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ProjRed - IRC2f - CAT1H2SiPh2 - Dioxane - MauroFianchini - 26/3/ Storage needed: 2642394 in NPA, 3517224 in NBO (1073728824 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.98258 2 P 1 S Cor( 2S) 1.99836 -7.83747 3 P 1 S Val( 3S) 0.99137 -0.34234 4 P 1 S Ryd( 4S) 0.00186 1.07986 5 P 1 S Ryd( 5S) 0.00005 15.08176 6 P 1 px Cor( 2p) 1.99976 -5.00312 7 P 1 px Val( 3p) 0.77071 -0.06590 8 P 1 px Ryd( 4p) 0.00249 0.97285 9 P 1 px Ryd( 5p) 0.00084 1.79979 10 P 1 px Ryd( 6p) 0.00003 6.91869 11 P 1 py Cor( 2p) 1.99983 -5.00131 12 P 1 py Val( 3p) 0.82073 -0.05149 13 P 1 py Ryd( 4p) 0.00291 1.16231 14 P 1 py Ryd( 5p) 0.00095 1.89433 15 P 1 py Ryd( 6p) 0.00003 6.82732 16 P 1 pz Cor( 2p) 1.99972 -5.00085 17 P 1 pz Val( 3p) 0.75547 -0.02802 18 P 1 pz Ryd( 4p) 0.00503 1.20329 19 P 1 pz Ryd( 5p) 0.00108 1.83438 20 P 1 pz Ryd( 6p) 0.00003 6.85702 21 P 1 dxy Ryd( 3d) 0.00878 1.37924 22 P 1 dxy Ryd( 4d) 0.00021 2.48255 23 P 1 dxz Ryd( 3d) 0.01652 1.29513 24 P 1 dxz Ryd( 4d) 0.00009 2.43027 25 P 1 dyz Ryd( 3d) 0.02137 1.42835 26 P 1 dyz Ryd( 4d) 0.00011 2.45361 27 P 1 dx2y2 Ryd( 3d) 0.00614 1.32355 28 P 1 dx2y2 Ryd( 4d) 0.00019 2.64446 29 P 1 dz2 Ryd( 3d) 0.00614 1.19542 30 P 1 dz2 Ryd( 4d) 0.00031 2.40046 31 P 1 f(0) Ryd( 4f) 0.00028 2.28054 32 P 1 f(C1) Ryd( 4f) 0.00022 2.27945 33 P 1 f(S1) Ryd( 4f) 0.00034 2.40982 34 P 1 f(C2) Ryd( 4f) 0.00059 2.25143 35 P 1 f(S2) Ryd( 4f) 0.00036 2.66318 36 P 1 f(C3) Ryd( 4f) 0.00021 2.20038 37 P 1 f(S3) Ryd( 4f) 0.00023 2.23520 38 C 2 S Cor( 1S) 1.99905 -10.38339 39 C 2 S Val( 2S) 1.00616 -0.27191 40 C 2 S Ryd( 3S) 0.00433 1.23554 41 C 2 S Ryd( 4S) 0.00173 2.10882 42 C 2 S Ryd( 5S) 0.00000 21.27558 43 C 2 px Val( 2p) 1.13713 -0.14186 44 C 2 px Ryd( 3p) 0.00564 1.14551 45 C 2 px Ryd( 4p) 0.00032 2.23324 46 C 2 py Val( 2p) 1.09962 -0.13345 47 C 2 py Ryd( 3p) 0.00529 1.02025 48 C 2 py Ryd( 4p) 0.00029 2.12277 49 C 2 pz Val( 2p) 1.08370 -0.08662 50 C 2 pz Ryd( 3p) 0.00331 1.06819 51 C 2 pz Ryd( 4p) 0.00020 2.80329 52 C 2 dxy Ryd( 3d) 0.00222 1.55731 53 C 2 dxy Ryd( 4d) 0.00023 3.52230 54 C 2 dxz Ryd( 3d) 0.00137 1.53445 55 C 2 dxz Ryd( 4d) 0.00051 3.50101 56 C 2 dyz Ryd( 3d) 0.00152 1.33166 57 C 2 dyz Ryd( 4d) 0.00052 3.40408 58 C 2 dx2y2 Ryd( 3d) 0.00128 1.24053 59 C 2 dx2y2 Ryd( 4d) 0.00028 3.35291 60 C 2 dz2 Ryd( 3d) 0.00161 1.76820 61 C 2 dz2 Ryd( 4d) 0.00042 3.52436 62 C 2 f(0) Ryd( 4f) 0.00018 4.00033 63 C 2 f(C1) Ryd( 4f) 0.00010 3.90077 64 C 2 f(S1) Ryd( 4f) 0.00010 3.73376 65 C 2 f(C2) Ryd( 4f) 0.00004 3.47851 66 C 2 f(S2) Ryd( 4f) 0.00015 3.77749 67 C 2 f(C3) Ryd( 4f) 0.00016 3.29671 68 C 2 f(S3) Ryd( 4f) 0.00021 3.41991 69 C 3 S Cor( 1S) 1.99912 -10.38068 70 C 3 S Val( 2S) 0.96249 -0.22252 71 C 3 S Ryd( 4S) 0.00123 1.57219 72 C 3 S Ryd( 3S) 0.00006 1.38997 73 C 3 S Ryd( 5S) 0.00000 21.60165 74 C 3 px Val( 2p) 1.07126 -0.08663 75 C 3 px Ryd( 3p) 0.00378 1.11562 76 C 3 px Ryd( 4p) 0.00036 1.80220 77 C 3 py Val( 2p) 1.03074 -0.10002 78 C 3 py Ryd( 3p) 0.00258 0.99219 79 C 3 py Ryd( 4p) 0.00052 1.62278 80 C 3 pz Val( 2p) 1.11825 -0.07448 81 C 3 pz Ryd( 3p) 0.00392 1.14729 82 C 3 pz Ryd( 4p) 0.00035 1.85255 83 C 3 dxy Ryd( 3d) 0.00143 1.43021 84 C 3 dxy Ryd( 4d) 0.00018 3.51683 85 C 3 dxz Ryd( 3d) 0.00082 1.63574 86 C 3 dxz Ryd( 4d) 0.00061 3.57117 87 C 3 dyz Ryd( 3d) 0.00051 1.43179 88 C 3 dyz Ryd( 4d) 0.00038 3.39275 89 C 3 dx2y2 Ryd( 3d) 0.00048 1.19810 90 C 3 dx2y2 Ryd( 4d) 0.00023 3.20678 91 C 3 dz2 Ryd( 3d) 0.00132 1.54602 92 C 3 dz2 Ryd( 4d) 0.00038 3.56969 93 C 3 f(0) Ryd( 4f) 0.00005 4.00345 94 C 3 f(C1) Ryd( 4f) 0.00009 3.90523 95 C 3 f(S1) Ryd( 4f) 0.00010 3.66826 96 C 3 f(C2) Ryd( 4f) 0.00003 3.40639 97 C 3 f(S2) Ryd( 4f) 0.00014 3.74962 98 C 3 f(C3) Ryd( 4f) 0.00013 3.39263 99 C 3 f(S3) Ryd( 4f) 0.00015 3.57752 100 C 4 S Cor( 1S) 1.99911 -10.37927 101 C 4 S Val( 2S) 0.96397 -0.22259 102 C 4 S Ryd( 3S) 0.00186 1.15956 103 C 4 S Ryd( 4S) 0.00081 2.03498 104 C 4 S Ryd( 5S) 0.00001 21.25551 105 C 4 px Val( 2p) 1.02747 -0.08349 106 C 4 px Ryd( 3p) 0.00268 1.04532 107 C 4 px Ryd( 4p) 0.00031 2.17587 108 C 4 py Val( 2p) 1.01191 -0.09502 109 C 4 py Ryd( 3p) 0.00215 0.98106 110 C 4 py Ryd( 4p) 0.00040 1.87053 111 C 4 pz Val( 2p) 1.17549 -0.07501 112 C 4 pz Ryd( 3p) 0.00578 1.26455 113 C 4 pz Ryd( 4p) 0.00023 1.64575 114 C 4 dxy Ryd( 3d) 0.00117 1.56457 115 C 4 dxy Ryd( 4d) 0.00024 3.63796 116 C 4 dxz Ryd( 3d) 0.00139 1.43470 117 C 4 dxz Ryd( 4d) 0.00042 3.44197 118 C 4 dyz Ryd( 3d) 0.00086 1.29888 119 C 4 dyz Ryd( 4d) 0.00028 3.31447 120 C 4 dx2y2 Ryd( 3d) 0.00018 1.24881 121 C 4 dx2y2 Ryd( 4d) 0.00030 3.30429 122 C 4 dz2 Ryd( 3d) 0.00105 1.72492 123 C 4 dz2 Ryd( 4d) 0.00051 3.65599 124 C 4 f(0) Ryd( 4f) 0.00010 3.91179 125 C 4 f(C1) Ryd( 4f) 0.00008 3.78789 126 C 4 f(S1) Ryd( 4f) 0.00006 3.54997 127 C 4 f(C2) Ryd( 4f) 0.00003 3.49516 128 C 4 f(S2) Ryd( 4f) 0.00011 3.82506 129 C 4 f(C3) Ryd( 4f) 0.00016 3.51434 130 C 4 f(S3) Ryd( 4f) 0.00015 3.69573 131 C 5 S Cor( 1S) 1.99922 -10.38008 132 C 5 S Val( 2S) 0.97293 -0.23019 133 C 5 S Ryd( 3S) 0.00087 1.27240 134 C 5 S Ryd( 4S) 0.00006 1.41120 135 C 5 S Ryd( 5S) 0.00000 21.65570 136 C 5 px Val( 2p) 1.03838 -0.08225 137 C 5 px Ryd( 3p) 0.00291 0.93657 138 C 5 px Ryd( 4p) 0.00040 1.92635 139 C 5 py Val( 2p) 1.01633 -0.09629 140 C 5 py Ryd( 3p) 0.00234 0.85981 141 C 5 py Ryd( 4p) 0.00037 1.68864 142 C 5 pz Val( 2p) 1.16747 -0.07247 143 C 5 pz Ryd( 3p) 0.00471 1.20777 144 C 5 pz Ryd( 4p) 0.00015 2.19919 145 C 5 dxy Ryd( 3d) 0.00086 1.76396 146 C 5 dxy Ryd( 4d) 0.00019 3.40026 147 C 5 dxz Ryd( 3d) 0.00125 1.66208 148 C 5 dxz Ryd( 4d) 0.00029 3.18937 149 C 5 dyz Ryd( 3d) 0.00092 1.53303 150 C 5 dyz Ryd( 4d) 0.00022 3.03176 151 C 5 dx2y2 Ryd( 3d) 0.00018 1.51382 152 C 5 dx2y2 Ryd( 4d) 0.00019 2.97710 153 C 5 dz2 Ryd( 3d) 0.00114 1.86895 154 C 5 dz2 Ryd( 4d) 0.00071 3.37712 155 C 5 f(0) Ryd( 4f) 0.00011 3.85619 156 C 5 f(C1) Ryd( 4f) 0.00005 3.78425 157 C 5 f(S1) Ryd( 4f) 0.00006 3.53632 158 C 5 f(C2) Ryd( 4f) 0.00002 3.47906 159 C 5 f(S2) Ryd( 4f) 0.00020 3.79748 160 C 5 f(C3) Ryd( 4f) 0.00016 3.48835 161 C 5 f(S3) Ryd( 4f) 0.00018 3.65073 162 C 6 S Cor( 1S) 1.99922 -10.37934 163 C 6 S Val( 2S) 0.97306 -0.22882 164 C 6 S Ryd( 3S) 0.00093 1.29701 165 C 6 S Ryd( 4S) 0.00005 2.01610 166 C 6 S Ryd( 5S) 0.00001 21.20934 167 C 6 px Val( 2p) 1.06279 -0.08338 168 C 6 px Ryd( 3p) 0.00323 0.97320 169 C 6 px Ryd( 4p) 0.00034 1.90356 170 C 6 py Val( 2p) 1.04145 -0.09485 171 C 6 py Ryd( 3p) 0.00266 0.93820 172 C 6 py Ryd( 4p) 0.00032 1.72772 173 C 6 pz Val( 2p) 1.10860 -0.06585 174 C 6 pz Ryd( 3p) 0.00437 1.14371 175 C 6 pz Ryd( 4p) 0.00021 2.21079 176 C 6 dxy Ryd( 3d) 0.00098 1.63045 177 C 6 dxy Ryd( 4d) 0.00014 3.35641 178 C 6 dxz Ryd( 3d) 0.00075 1.73999 179 C 6 dxz Ryd( 4d) 0.00055 3.36755 180 C 6 dyz Ryd( 3d) 0.00051 1.59898 181 C 6 dyz Ryd( 4d) 0.00043 3.20184 182 C 6 dx2y2 Ryd( 3d) 0.00033 1.38853 183 C 6 dx2y2 Ryd( 4d) 0.00013 2.99686 184 C 6 dz2 Ryd( 3d) 0.00206 1.64813 185 C 6 dz2 Ryd( 4d) 0.00034 3.40916 186 C 6 f(0) Ryd( 4f) 0.00012 3.96903 187 C 6 f(C1) Ryd( 4f) 0.00008 3.84681 188 C 6 f(S1) Ryd( 4f) 0.00008 3.66803 189 C 6 f(C2) Ryd( 4f) 0.00002 3.35845 190 C 6 f(S2) Ryd( 4f) 0.00016 3.75206 191 C 6 f(C3) Ryd( 4f) 0.00016 3.43619 192 C 6 f(S3) Ryd( 4f) 0.00018 3.61916 193 C 7 S Cor( 1S) 1.99922 -10.38024 194 C 7 S Val( 2S) 0.97605 -0.23223 195 C 7 S Ryd( 3S) 0.00090 1.21572 196 C 7 S Ryd( 4S) 0.00005 1.54177 197 C 7 S Ryd( 5S) 0.00000 21.61336 198 C 7 px Val( 2p) 1.10050 -0.08738 199 C 7 px Ryd( 3p) 0.00342 1.05222 200 C 7 px Ryd( 4p) 0.00022 1.83834 201 C 7 py Val( 2p) 1.05317 -0.09830 202 C 7 py Ryd( 3p) 0.00281 0.94020 203 C 7 py Ryd( 4p) 0.00026 1.62570 204 C 7 pz Val( 2p) 1.05922 -0.06277 205 C 7 pz Ryd( 3p) 0.00398 1.07108 206 C 7 pz Ryd( 4p) 0.00035 2.18442 207 C 7 dxy Ryd( 3d) 0.00091 1.53857 208 C 7 dxy Ryd( 4d) 0.00031 3.37349 209 C 7 dxz Ryd( 3d) 0.00114 1.56790 210 C 7 dxz Ryd( 4d) 0.00049 3.35645 211 C 7 dyz Ryd( 3d) 0.00071 1.49714 212 C 7 dyz Ryd( 4d) 0.00036 3.27287 213 C 7 dx2y2 Ryd( 3d) 0.00032 1.23782 214 C 7 dx2y2 Ryd( 4d) 0.00014 3.00129 215 C 7 dz2 Ryd( 3d) 0.00115 1.80070 216 C 7 dz2 Ryd( 4d) 0.00052 3.62928 217 C 7 f(0) Ryd( 4f) 0.00012 4.00377 218 C 7 f(C1) Ryd( 4f) 0.00008 3.89638 219 C 7 f(S1) Ryd( 4f) 0.00010 3.70218 220 C 7 f(C2) Ryd( 4f) 0.00001 3.45779 221 C 7 f(S2) Ryd( 4f) 0.00009 3.78077 222 C 7 f(C3) Ryd( 4f) 0.00013 3.26748 223 C 7 f(S3) Ryd( 4f) 0.00021 3.46345 224 O 8 S Cor( 1S) 1.99979 -19.39223 225 O 8 S Val( 2S) 1.72386 -1.05676 226 O 8 S Ryd( 3S) 0.00687 1.46781 227 O 8 S Ryd( 4S) 0.00009 5.62538 228 O 8 S Ryd( 5S) 0.00000 41.55292 229 O 8 px Val( 2p) 1.82892 -0.40619 230 O 8 px Ryd( 3p) 0.00143 1.22047 231 O 8 px Ryd( 4p) 0.00008 3.09222 232 O 8 py Val( 2p) 1.77274 -0.43415 233 O 8 py Ryd( 3p) 0.00128 1.63598 234 O 8 py Ryd( 4p) 0.00018 3.29406 235 O 8 pz Val( 2p) 1.82849 -0.40971 236 O 8 pz Ryd( 3p) 0.00113 1.04464 237 O 8 pz Ryd( 4p) 0.00012 3.19814 238 O 8 dxy Ryd( 3d) 0.00107 2.44554 239 O 8 dxy Ryd( 4d) 0.00002 6.65355 240 O 8 dxz Ryd( 3d) 0.00121 2.25036 241 O 8 dxz Ryd( 4d) 0.00003 6.58790 242 O 8 dyz Ryd( 3d) 0.00149 2.24021 243 O 8 dyz Ryd( 4d) 0.00005 6.60617 244 O 8 dx2y2 Ryd( 3d) 0.00059 2.27129 245 O 8 dx2y2 Ryd( 4d) 0.00001 6.59706 246 O 8 dz2 Ryd( 3d) 0.00163 2.26850 247 O 8 dz2 Ryd( 4d) 0.00004 6.59868 248 O 8 f(0) Ryd( 4f) 0.00004 5.27375 249 O 8 f(C1) Ryd( 4f) 0.00005 5.29447 250 O 8 f(S1) Ryd( 4f) 0.00006 5.34265 251 O 8 f(C2) Ryd( 4f) 0.00007 5.27446 252 O 8 f(S2) Ryd( 4f) 0.00009 5.32788 253 O 8 f(C3) Ryd( 4f) 0.00007 5.39454 254 O 8 f(S3) Ryd( 4f) 0.00016 5.26949 255 Si 9 S Cor( 1S) 2.00000 -66.10807 256 Si 9 S Cor( 2S) 1.99803 -6.32347 257 Si 9 S Val( 3S) 0.75029 -0.10409 258 Si 9 S Ryd( 4S) 0.00138 0.90255 259 Si 9 S Ryd( 5S) 0.00026 6.73440 260 Si 9 px Cor( 2p) 1.99971 -3.85061 261 Si 9 px Val( 3p) 0.46348 0.06638 262 Si 9 px Ryd( 5p) 0.00141 1.07049 263 Si 9 px Ryd( 4p) 0.00080 0.83766 264 Si 9 px Ryd( 6p) 0.00006 6.26273 265 Si 9 py Cor( 2p) 1.99959 -3.85048 266 Si 9 py Val( 3p) 0.37156 0.08717 267 Si 9 py Ryd( 5p) 0.00308 1.09059 268 Si 9 py Ryd( 4p) 0.00081 0.87764 269 Si 9 py Ryd( 6p) 0.00006 6.26884 270 Si 9 pz Cor( 2p) 1.99975 -3.85136 271 Si 9 pz Val( 3p) 0.64459 0.06521 272 Si 9 pz Ryd( 5p) 0.00157 1.16746 273 Si 9 pz Ryd( 4p) 0.00081 1.06865 274 Si 9 pz Ryd( 6p) 0.00004 6.22678 275 Si 9 dxy Ryd( 4d) 0.00436 2.14685 276 Si 9 dxy Ryd( 3d) 0.00072 1.25810 277 Si 9 dxz Ryd( 4d) 0.00312 2.18291 278 Si 9 dxz Ryd( 3d) 0.00142 1.21727 279 Si 9 dyz Ryd( 4d) 0.00369 1.98532 280 Si 9 dyz Ryd( 3d) 0.00075 1.25191 281 Si 9 dx2y2 Ryd( 4d) 0.00562 1.78010 282 Si 9 dx2y2 Ryd( 3d) 0.00075 1.08135 283 Si 9 dz2 Ryd( 4d) 0.00600 1.93724 284 Si 9 dz2 Ryd( 3d) 0.00072 1.35607 285 Si 9 f(0) Ryd( 4f) 0.00049 2.15497 286 Si 9 f(C1) Ryd( 4f) 0.00011 2.07052 287 Si 9 f(S1) Ryd( 4f) 0.00033 1.86561 288 Si 9 f(C2) Ryd( 4f) 0.00051 1.75035 289 Si 9 f(S2) Ryd( 4f) 0.00043 2.03550 290 Si 9 f(C3) Ryd( 4f) 0.00066 2.22498 291 Si 9 f(S3) Ryd( 4f) 0.00038 2.11315 292 H 10 S Val( 1S) 1.15875 -0.10703 293 H 10 S Ryd( 2S) 0.00312 0.97952 294 H 10 S Ryd( 3S) 0.00010 2.29309 295 H 10 px Ryd( 2p) 0.00063 2.42113 296 H 10 py Ryd( 2p) 0.00049 2.28264 297 H 10 pz Ryd( 2p) 0.00075 2.38653 298 C 11 S Cor( 1S) 1.99943 -10.36493 299 C 11 S Val( 2S) 1.14534 -0.33345 300 C 11 S Ryd( 3S) 0.00480 1.80146 301 C 11 S Ryd( 4S) 0.00069 2.08273 302 C 11 S Ryd( 5S) 0.00000 21.35088 303 C 11 px Val( 2p) 1.22431 -0.11237 304 C 11 px Ryd( 3p) 0.00127 1.05803 305 C 11 px Ryd( 4p) 0.00032 1.59485 306 C 11 py Val( 2p) 1.10589 -0.10577 307 C 11 py Ryd( 3p) 0.00276 1.13841 308 C 11 py Ryd( 4p) 0.00035 1.77159 309 C 11 pz Val( 2p) 1.24195 -0.12135 310 C 11 pz Ryd( 3p) 0.00263 1.13152 311 C 11 pz Ryd( 4p) 0.00060 1.66928 312 C 11 dxy Ryd( 3d) 0.00093 1.19338 313 C 11 dxy Ryd( 4d) 0.00030 3.34302 314 C 11 dxz Ryd( 3d) 0.00296 1.17469 315 C 11 dxz Ryd( 4d) 0.00015 3.25624 316 C 11 dyz Ryd( 3d) 0.00304 1.26827 317 C 11 dyz Ryd( 4d) 0.00033 3.39420 318 C 11 dx2y2 Ryd( 3d) 0.00181 1.31706 319 C 11 dx2y2 Ryd( 4d) 0.00036 3.57914 320 C 11 dz2 Ryd( 3d) 0.00159 1.33673 321 C 11 dz2 Ryd( 4d) 0.00027 3.54000 322 C 11 f(0) Ryd( 4f) 0.00007 3.44641 323 C 11 f(C1) Ryd( 4f) 0.00013 3.54682 324 C 11 f(S1) Ryd( 4f) 0.00008 3.56317 325 C 11 f(C2) Ryd( 4f) 0.00004 3.38869 326 C 11 f(S2) Ryd( 4f) 0.00003 3.38306 327 C 11 f(C3) Ryd( 4f) 0.00008 3.65198 328 C 11 f(S3) Ryd( 4f) 0.00005 3.45281 329 C 12 S Cor( 1S) 1.99945 -10.38033 330 C 12 S Val( 2S) 1.13726 -0.35595 331 C 12 S Ryd( 4S) 0.00344 1.96770 332 C 12 S Ryd( 3S) 0.00049 1.90192 333 C 12 S Ryd( 5S) 0.00000 21.36681 334 C 12 px Val( 2p) 1.19109 -0.12120 335 C 12 px Ryd( 3p) 0.00192 1.07343 336 C 12 px Ryd( 4p) 0.00025 1.69735 337 C 12 py Val( 2p) 1.15324 -0.14082 338 C 12 py Ryd( 3p) 0.00169 1.16392 339 C 12 py Ryd( 4p) 0.00045 1.63278 340 C 12 pz Val( 2p) 1.23370 -0.13877 341 C 12 pz Ryd( 3p) 0.00206 1.11077 342 C 12 pz Ryd( 4p) 0.00051 1.63695 343 C 12 dxy Ryd( 3d) 0.00170 1.21788 344 C 12 dxy Ryd( 4d) 0.00018 3.34856 345 C 12 dxz Ryd( 3d) 0.00148 1.15369 346 C 12 dxz Ryd( 4d) 0.00010 3.17022 347 C 12 dyz Ryd( 3d) 0.00304 1.29867 348 C 12 dyz Ryd( 4d) 0.00022 3.37145 349 C 12 dx2y2 Ryd( 3d) 0.00226 1.29523 350 C 12 dx2y2 Ryd( 4d) 0.00035 3.42015 351 C 12 dz2 Ryd( 3d) 0.00150 1.31342 352 C 12 dz2 Ryd( 4d) 0.00029 3.51398 353 C 12 f(0) Ryd( 4f) 0.00010 3.49197 354 C 12 f(C1) Ryd( 4f) 0.00007 3.50345 355 C 12 f(S1) Ryd( 4f) 0.00008 3.49455 356 C 12 f(C2) Ryd( 4f) 0.00003 3.40054 357 C 12 f(S2) Ryd( 4f) 0.00005 3.40711 358 C 12 f(C3) Ryd( 4f) 0.00011 3.54196 359 C 12 f(S3) Ryd( 4f) 0.00003 3.51065 360 C 13 S Cor( 1S) 1.99914 -10.36350 361 C 13 S Val( 2S) 1.04328 -0.28129 362 C 13 S Ryd( 3S) 0.00531 1.39142 363 C 13 S Ryd( 4S) 0.00089 2.27108 364 C 13 S Ryd( 5S) 0.00000 21.27421 365 C 13 px Val( 2p) 1.16124 -0.13769 366 C 13 px Ryd( 3p) 0.00528 1.16014 367 C 13 px Ryd( 4p) 0.00032 2.10393 368 C 13 py Val( 2p) 1.19127 -0.14369 369 C 13 py Ryd( 3p) 0.00568 1.20033 370 C 13 py Ryd( 4p) 0.00025 2.26441 371 C 13 pz Val( 2p) 1.09742 -0.08443 372 C 13 pz Ryd( 3p) 0.00390 1.15483 373 C 13 pz Ryd( 4p) 0.00029 2.62422 374 C 13 dxy Ryd( 3d) 0.00349 1.32282 375 C 13 dxy Ryd( 4d) 0.00024 3.53189 376 C 13 dxz Ryd( 3d) 0.00145 1.34793 377 C 13 dxz Ryd( 4d) 0.00050 3.44286 378 C 13 dyz Ryd( 3d) 0.00146 1.44785 379 C 13 dyz Ryd( 4d) 0.00054 3.49021 380 C 13 dx2y2 Ryd( 3d) 0.00078 1.09268 381 C 13 dx2y2 Ryd( 4d) 0.00027 3.33373 382 C 13 dz2 Ryd( 3d) 0.00161 1.72670 383 C 13 dz2 Ryd( 4d) 0.00054 3.52354 384 C 13 f(0) Ryd( 4f) 0.00017 3.98410 385 C 13 f(C1) Ryd( 4f) 0.00010 3.78876 386 C 13 f(S1) Ryd( 4f) 0.00012 3.80032 387 C 13 f(C2) Ryd( 4f) 0.00002 3.44204 388 C 13 f(S2) Ryd( 4f) 0.00017 3.77232 389 C 13 f(C3) Ryd( 4f) 0.00024 3.36435 390 C 13 f(S3) Ryd( 4f) 0.00019 3.27739 391 C 14 S Cor( 1S) 1.99920 -10.37894 392 C 14 S Val( 2S) 0.96660 -0.22231 393 C 14 S Ryd( 3S) 0.00090 1.41518 394 C 14 S Ryd( 4S) 0.00007 1.51195 395 C 14 S Ryd( 5S) 0.00000 21.63181 396 C 14 px Val( 2p) 1.01299 -0.08903 397 C 14 px Ryd( 3p) 0.00241 0.91317 398 C 14 px Ryd( 4p) 0.00031 1.80736 399 C 14 py Val( 2p) 1.02057 -0.08424 400 C 14 py Ryd( 3p) 0.00232 0.94886 401 C 14 py Ryd( 4p) 0.00030 1.86443 402 C 14 pz Val( 2p) 1.17106 -0.07088 403 C 14 pz Ryd( 3p) 0.00610 1.16987 404 C 14 pz Ryd( 4p) 0.00016 2.20241 405 C 14 dxy Ryd( 3d) 0.00092 1.63157 406 C 14 dxy Ryd( 4d) 0.00030 3.62069 407 C 14 dxz Ryd( 3d) 0.00093 1.38622 408 C 14 dxz Ryd( 4d) 0.00033 3.25841 409 C 14 dyz Ryd( 3d) 0.00104 1.42506 410 C 14 dyz Ryd( 4d) 0.00037 3.30845 411 C 14 dx2y2 Ryd( 3d) 0.00009 1.30647 412 C 14 dx2y2 Ryd( 4d) 0.00025 3.18546 413 C 14 dz2 Ryd( 3d) 0.00087 1.74135 414 C 14 dz2 Ryd( 4d) 0.00067 3.57298 415 C 14 f(0) Ryd( 4f) 0.00011 3.86786 416 C 14 f(C1) Ryd( 4f) 0.00007 3.60436 417 C 14 f(S1) Ryd( 4f) 0.00005 3.69226 418 C 14 f(C2) Ryd( 4f) 0.00001 3.47205 419 C 14 f(S2) Ryd( 4f) 0.00018 3.82864 420 C 14 f(C3) Ryd( 4f) 0.00015 3.61337 421 C 14 f(S3) Ryd( 4f) 0.00016 3.53834 422 C 15 S Cor( 1S) 1.99918 -10.37758 423 C 15 S Val( 2S) 0.96608 -0.22052 424 C 15 S Ryd( 3S) 0.00150 1.19439 425 C 15 S Ryd( 4S) 0.00084 2.00915 426 C 15 S Ryd( 5S) 0.00001 21.30793 427 C 15 px Val( 2p) 1.02951 -0.08762 428 C 15 px Ryd( 3p) 0.00292 1.01694 429 C 15 px Ryd( 4p) 0.00031 1.95878 430 C 15 py Val( 2p) 1.05508 -0.08267 431 C 15 py Ryd( 3p) 0.00364 1.11964 432 C 15 py Ryd( 4p) 0.00024 2.03118 433 C 15 pz Val( 2p) 1.11290 -0.06374 434 C 15 pz Ryd( 3p) 0.00438 1.17431 435 C 15 pz Ryd( 4p) 0.00033 1.87698 436 C 15 dxy Ryd( 3d) 0.00171 1.42245 437 C 15 dxy Ryd( 4d) 0.00019 3.57395 438 C 15 dxz Ryd( 3d) 0.00066 1.45062 439 C 15 dxz Ryd( 4d) 0.00048 3.46181 440 C 15 dyz Ryd( 3d) 0.00087 1.54389 441 C 15 dyz Ryd( 4d) 0.00058 3.52914 442 C 15 dx2y2 Ryd( 3d) 0.00032 1.14297 443 C 15 dx2y2 Ryd( 4d) 0.00020 3.26330 444 C 15 dz2 Ryd( 3d) 0.00114 1.62188 445 C 15 dz2 Ryd( 4d) 0.00041 3.60211 446 C 15 f(0) Ryd( 4f) 0.00007 3.97294 447 C 15 f(C1) Ryd( 4f) 0.00009 3.75454 448 C 15 f(S1) Ryd( 4f) 0.00009 3.79395 449 C 15 f(C2) Ryd( 4f) 0.00002 3.38970 450 C 15 f(S2) Ryd( 4f) 0.00014 3.79951 451 C 15 f(C3) Ryd( 4f) 0.00013 3.55953 452 C 15 f(S3) Ryd( 4f) 0.00012 3.45805 453 C 16 S Cor( 1S) 1.99921 -10.37664 454 C 16 S Val( 2S) 0.97480 -0.22899 455 C 16 S Ryd( 3S) 0.00088 1.23567 456 C 16 S Ryd( 4S) 0.00005 1.36922 457 C 16 S Ryd( 5S) 0.00000 21.68879 458 C 16 px Val( 2p) 1.04876 -0.09205 459 C 16 px Ryd( 3p) 0.00281 0.91924 460 C 16 px Ryd( 4p) 0.00034 1.71121 461 C 16 py Val( 2p) 1.07314 -0.08767 462 C 16 py Ryd( 3p) 0.00308 0.97426 463 C 16 py Ryd( 4p) 0.00033 1.83920 464 C 16 pz Val( 2p) 1.10697 -0.06583 465 C 16 pz Ryd( 3p) 0.00425 1.12804 466 C 16 pz Ryd( 4p) 0.00027 2.18205 467 C 16 dxy Ryd( 3d) 0.00108 1.57019 468 C 16 dxy Ryd( 4d) 0.00021 3.40646 469 C 16 dxz Ryd( 3d) 0.00063 1.57727 470 C 16 dxz Ryd( 4d) 0.00047 3.31452 471 C 16 dyz Ryd( 3d) 0.00072 1.63846 472 C 16 dyz Ryd( 4d) 0.00056 3.36206 473 C 16 dx2y2 Ryd( 3d) 0.00020 1.29731 474 C 16 dx2y2 Ryd( 4d) 0.00017 3.01453 475 C 16 dz2 Ryd( 3d) 0.00196 1.60186 476 C 16 dz2 Ryd( 4d) 0.00039 3.43614 477 C 16 f(0) Ryd( 4f) 0.00013 3.97791 478 C 16 f(C1) Ryd( 4f) 0.00009 3.72946 479 C 16 f(S1) Ryd( 4f) 0.00009 3.76059 480 C 16 f(C2) Ryd( 4f) 0.00002 3.35376 481 C 16 f(S2) Ryd( 4f) 0.00015 3.75495 482 C 16 f(C3) Ryd( 4f) 0.00018 3.54419 483 C 16 f(S3) Ryd( 4f) 0.00015 3.45889 484 C 17 S Cor( 1S) 1.99921 -10.37615 485 C 17 S Val( 2S) 0.97452 -0.22728 486 C 17 S Ryd( 3S) 0.00094 1.26242 487 C 17 S Ryd( 4S) 0.00006 1.83521 488 C 17 S Ryd( 5S) 0.00001 21.44583 489 C 17 px Val( 2p) 1.02512 -0.08788 490 C 17 px Ryd( 3p) 0.00248 0.91421 491 C 17 px Ryd( 4p) 0.00038 1.80872 492 C 17 py Val( 2p) 1.02733 -0.08258 493 C 17 py Ryd( 3p) 0.00271 0.91353 494 C 17 py Ryd( 4p) 0.00038 1.90526 495 C 17 pz Val( 2p) 1.16704 -0.06838 496 C 17 pz Ryd( 3p) 0.00527 1.20952 497 C 17 pz Ryd( 4p) 0.00012 2.17014 498 C 17 dxy Ryd( 3d) 0.00103 1.69060 499 C 17 dxy Ryd( 4d) 0.00021 3.48812 500 C 17 dxz Ryd( 3d) 0.00100 1.51811 501 C 17 dxz Ryd( 4d) 0.00028 3.17004 502 C 17 dyz Ryd( 3d) 0.00141 1.52014 503 C 17 dyz Ryd( 4d) 0.00025 3.21038 504 C 17 dx2y2 Ryd( 3d) 0.00015 1.42802 505 C 17 dx2y2 Ryd( 4d) 0.00017 3.06921 506 C 17 dz2 Ryd( 3d) 0.00119 1.77095 507 C 17 dz2 Ryd( 4d) 0.00070 3.44688 508 C 17 f(0) Ryd( 4f) 0.00012 3.85287 509 C 17 f(C1) Ryd( 4f) 0.00006 3.62928 510 C 17 f(S1) Ryd( 4f) 0.00006 3.68344 511 C 17 f(C2) Ryd( 4f) 0.00001 3.47895 512 C 17 f(S2) Ryd( 4f) 0.00021 3.83806 513 C 17 f(C3) Ryd( 4f) 0.00017 3.61554 514 C 17 f(S3) Ryd( 4f) 0.00017 3.55921 515 C 18 S Cor( 1S) 1.99922 -10.37960 516 C 18 S Val( 2S) 0.97710 -0.23167 517 C 18 S Ryd( 3S) 0.00090 1.21213 518 C 18 S Ryd( 4S) 0.00006 1.46195 519 C 18 S Ryd( 5S) 0.00001 21.69409 520 C 18 px Val( 2p) 1.06599 -0.09357 521 C 18 px Ryd( 3p) 0.00310 0.97211 522 C 18 px Ryd( 4p) 0.00022 1.67660 523 C 18 py Val( 2p) 1.07847 -0.08861 524 C 18 py Ryd( 3p) 0.00323 1.00675 525 C 18 py Ryd( 4p) 0.00025 1.78490 526 C 18 pz Val( 2p) 1.06029 -0.06140 527 C 18 pz Ryd( 3p) 0.00391 1.07653 528 C 18 pz Ryd( 4p) 0.00035 2.17716 529 C 18 dxy Ryd( 3d) 0.00086 1.57867 530 C 18 dxy Ryd( 4d) 0.00034 3.39017 531 C 18 dxz Ryd( 3d) 0.00086 1.51658 532 C 18 dxz Ryd( 4d) 0.00041 3.26931 533 C 18 dyz Ryd( 3d) 0.00092 1.57482 534 C 18 dyz Ryd( 4d) 0.00046 3.33370 535 C 18 dx2y2 Ryd( 3d) 0.00031 1.23776 536 C 18 dx2y2 Ryd( 4d) 0.00010 2.97190 537 C 18 dz2 Ryd( 3d) 0.00130 1.78961 538 C 18 dz2 Ryd( 4d) 0.00051 3.60439 539 C 18 f(0) Ryd( 4f) 0.00013 3.99857 540 C 18 f(C1) Ryd( 4f) 0.00010 3.77164 541 C 18 f(S1) Ryd( 4f) 0.00009 3.81271 542 C 18 f(C2) Ryd( 4f) 0.00001 3.44850 543 C 18 f(S2) Ryd( 4f) 0.00010 3.79805 544 C 18 f(C3) Ryd( 4f) 0.00017 3.40180 545 C 18 f(S3) Ryd( 4f) 0.00016 3.33829 546 H 19 S Val( 1S) 0.78563 0.05933 547 H 19 S Ryd( 2S) 0.00050 1.18436 548 H 19 S Ryd( 3S) 0.00022 1.69515 549 H 19 px Ryd( 2p) 0.00008 2.45973 550 H 19 py Ryd( 2p) 0.00006 2.52068 551 H 19 pz Ryd( 2p) 0.00039 3.03477 552 H 20 S Val( 1S) 0.78057 0.06581 553 H 20 S Ryd( 2S) 0.00134 0.79638 554 H 20 S Ryd( 3S) 0.00033 2.34452 555 H 20 px Ryd( 2p) 0.00012 2.54853 556 H 20 py Ryd( 2p) 0.00016 2.62676 557 H 20 pz Ryd( 2p) 0.00018 2.96725 558 H 21 S Val( 1S) 0.78265 0.05553 559 H 21 S Ryd( 2S) 0.00033 1.20990 560 H 21 S Ryd( 3S) 0.00020 1.57105 561 H 21 px Ryd( 2p) 0.00014 2.50326 562 H 21 py Ryd( 2p) 0.00019 2.60668 563 H 21 pz Ryd( 2p) 0.00025 2.87888 564 H 22 S Val( 1S) 0.78089 0.05890 565 H 22 S Ryd( 2S) 0.00040 1.21781 566 H 22 S Ryd( 3S) 0.00018 1.64443 567 H 22 px Ryd( 2p) 0.00010 2.47034 568 H 22 py Ryd( 2p) 0.00008 2.52393 569 H 22 pz Ryd( 2p) 0.00040 3.04105 570 H 23 S Val( 1S) 0.78346 0.05521 571 H 23 S Ryd( 2S) 0.00030 1.09153 572 H 23 S Ryd( 3S) 0.00020 1.68542 573 H 23 px Ryd( 2p) 0.00022 2.56823 574 H 23 py Ryd( 2p) 0.00023 2.63948 575 H 23 pz Ryd( 2p) 0.00008 2.80053 576 H 24 S Val( 1S) 0.77230 0.03354 577 H 24 S Ryd( 2S) 0.00061 1.28815 578 H 24 S Ryd( 3S) 0.00012 1.32196 579 H 24 px Ryd( 2p) 0.00027 3.00126 580 H 24 py Ryd( 2p) 0.00012 2.44267 581 H 24 pz Ryd( 2p) 0.00009 2.32654 582 H 25 S Val( 1S) 0.76494 0.04527 583 H 25 S Ryd( 2S) 0.00046 1.21065 584 H 25 S Ryd( 3S) 0.00017 1.46001 585 H 25 px Ryd( 2p) 0.00009 2.33379 586 H 25 py Ryd( 2p) 0.00012 2.46100 587 H 25 pz Ryd( 2p) 0.00027 2.97898 588 C 26 S Cor( 1S) 1.99948 -10.37444 589 C 26 S Val( 2S) 1.04453 -0.28760 590 C 26 S Ryd( 3S) 0.00092 1.30512 591 C 26 S Ryd( 4S) 0.00014 2.95359 592 C 26 S Ryd( 5S) 0.00000 20.90794 593 C 26 px Val( 2p) 1.19652 -0.09892 594 C 26 px Ryd( 3p) 0.00158 1.15589 595 C 26 px Ryd( 4p) 0.00010 1.64266 596 C 26 py Val( 2p) 1.09890 -0.09404 597 C 26 py Ryd( 3p) 0.00135 1.02679 598 C 26 py Ryd( 4p) 0.00025 1.71527 599 C 26 pz Val( 2p) 1.04730 -0.08420 600 C 26 pz Ryd( 3p) 0.00172 1.01291 601 C 26 pz Ryd( 4p) 0.00019 1.69341 602 C 26 dxy Ryd( 3d) 0.00102 1.49081 603 C 26 dxy Ryd( 4d) 0.00024 3.19620 604 C 26 dxz Ryd( 3d) 0.00038 1.43405 605 C 26 dxz Ryd( 4d) 0.00022 3.06237 606 C 26 dyz Ryd( 3d) 0.00059 1.46301 607 C 26 dyz Ryd( 4d) 0.00052 3.25928 608 C 26 dx2y2 Ryd( 3d) 0.00197 1.54895 609 C 26 dx2y2 Ryd( 4d) 0.00012 3.33103 610 C 26 dz2 Ryd( 3d) 0.00166 1.54291 611 C 26 dz2 Ryd( 4d) 0.00024 3.52951 612 C 26 f(0) Ryd( 4f) 0.00009 3.74137 613 C 26 f(C1) Ryd( 4f) 0.00001 3.52652 614 C 26 f(S1) Ryd( 4f) 0.00003 3.66764 615 C 26 f(C2) Ryd( 4f) 0.00003 3.53383 616 C 26 f(S2) Ryd( 4f) 0.00002 3.59133 617 C 26 f(C3) Ryd( 4f) 0.00006 3.58184 618 C 26 f(S3) Ryd( 4f) 0.00005 3.59492 619 C 27 S Cor( 1S) 1.99947 -10.37536 620 C 27 S Val( 2S) 1.04238 -0.29045 621 C 27 S Ryd( 3S) 0.00097 1.27308 622 C 27 S Ryd( 4S) 0.00014 2.96531 623 C 27 S Ryd( 5S) 0.00000 20.94113 624 C 27 px Val( 2p) 1.16348 -0.10171 625 C 27 px Ryd( 3p) 0.00136 1.05754 626 C 27 px Ryd( 4p) 0.00008 1.58801 627 C 27 py Val( 2p) 1.13987 -0.10039 628 C 27 py Ryd( 3p) 0.00199 1.11306 629 C 27 py Ryd( 4p) 0.00034 1.81981 630 C 27 pz Val( 2p) 1.05456 -0.08877 631 C 27 pz Ryd( 3p) 0.00161 1.00632 632 C 27 pz Ryd( 4p) 0.00017 1.67621 633 C 27 dxy Ryd( 3d) 0.00194 1.48829 634 C 27 dxy Ryd( 4d) 0.00018 3.26734 635 C 27 dxz Ryd( 3d) 0.00033 1.41093 636 C 27 dxz Ryd( 4d) 0.00029 3.08119 637 C 27 dyz Ryd( 3d) 0.00061 1.43524 638 C 27 dyz Ryd( 4d) 0.00037 3.23634 639 C 27 dx2y2 Ryd( 3d) 0.00113 1.50030 640 C 27 dx2y2 Ryd( 4d) 0.00030 3.27855 641 C 27 dz2 Ryd( 3d) 0.00174 1.52261 642 C 27 dz2 Ryd( 4d) 0.00024 3.53492 643 C 27 f(0) Ryd( 4f) 0.00009 3.72546 644 C 27 f(C1) Ryd( 4f) 0.00001 3.57287 645 C 27 f(S1) Ryd( 4f) 0.00003 3.63453 646 C 27 f(C2) Ryd( 4f) 0.00002 3.57456 647 C 27 f(S2) Ryd( 4f) 0.00003 3.53467 648 C 27 f(C3) Ryd( 4f) 0.00009 3.71674 649 C 27 f(S3) Ryd( 4f) 0.00003 3.46396 650 H 28 S Val( 1S) 0.78193 0.05500 651 H 28 S Ryd( 2S) 0.00027 1.16775 652 H 28 S Ryd( 3S) 0.00020 1.61504 653 H 28 px Ryd( 2p) 0.00026 2.71213 654 H 28 py Ryd( 2p) 0.00019 2.49598 655 H 28 pz Ryd( 2p) 0.00008 2.80603 656 H 29 S Val( 1S) 0.78446 0.05107 657 H 29 S Ryd( 2S) 0.00138 0.75278 658 H 29 S Ryd( 3S) 0.00025 2.31197 659 H 29 px Ryd( 2p) 0.00013 2.66812 660 H 29 py Ryd( 2p) 0.00010 2.45553 661 H 29 pz Ryd( 2p) 0.00017 2.94052 662 H 30 S Val( 1S) 0.77664 0.06028 663 H 30 S Ryd( 2S) 0.00128 0.75564 664 H 30 S Ryd( 3S) 0.00029 2.29844 665 H 30 px Ryd( 2p) 0.00008 2.58834 666 H 30 py Ryd( 2p) 0.00008 2.45260 667 H 30 pz Ryd( 2p) 0.00027 3.10758 668 H 31 S Val( 1S) 0.78939 0.04841 669 H 31 S Ryd( 2S) 0.00063 1.10825 670 H 31 S Ryd( 3S) 0.00010 1.47294 671 H 31 px Ryd( 2p) 0.00017 2.54019 672 H 31 py Ryd( 2p) 0.00024 2.75178 673 H 31 pz Ryd( 2p) 0.00019 2.61193 674 H 32 S Val( 1S) 0.80608 0.03530 675 H 32 S Ryd( 2S) 0.00079 1.22343 676 H 32 S Ryd( 3S) 0.00009 1.36668 677 H 32 px Ryd( 2p) 0.00033 2.85448 678 H 32 py Ryd( 2p) 0.00014 2.51632 679 H 32 pz Ryd( 2p) 0.00015 2.54808 680 H 33 S Val( 1S) 0.79835 0.03621 681 H 33 S Ryd( 2S) 0.00080 1.20144 682 H 33 S Ryd( 3S) 0.00010 1.40477 683 H 33 px Ryd( 2p) 0.00035 2.96573 684 H 33 py Ryd( 2p) 0.00010 2.40473 685 H 33 pz Ryd( 2p) 0.00015 2.54258 686 H 34 S Val( 1S) 0.78214 0.04722 687 H 34 S Ryd( 3S) 0.00057 1.41733 688 H 34 S Ryd( 2S) 0.00013 1.22054 689 H 34 px Ryd( 2p) 0.00032 3.03823 690 H 34 py Ryd( 2p) 0.00012 2.50157 691 H 34 pz Ryd( 2p) 0.00008 2.36522 692 H 35 S Val( 1S) 0.76752 0.06884 693 H 35 S Ryd( 3S) 0.00055 1.31877 694 H 35 S Ryd( 2S) 0.00014 1.31300 695 H 35 px Ryd( 2p) 0.00007 2.35650 696 H 35 py Ryd( 2p) 0.00010 2.50641 697 H 35 pz Ryd( 2p) 0.00028 2.97367 698 H 36 S Val( 1S) 0.78157 0.05404 699 H 36 S Ryd( 2S) 0.00033 1.20393 700 H 36 S Ryd( 3S) 0.00019 1.63482 701 H 36 px Ryd( 2p) 0.00009 2.57798 702 H 36 py Ryd( 2p) 0.00008 2.40460 703 H 36 pz Ryd( 2p) 0.00040 3.01489 704 H 37 S Val( 1S) 0.77953 0.05760 705 H 37 S Ryd( 2S) 0.00033 1.23178 706 H 37 S Ryd( 3S) 0.00018 1.63139 707 H 37 px Ryd( 2p) 0.00017 2.64951 708 H 37 py Ryd( 2p) 0.00016 2.48194 709 H 37 pz Ryd( 2p) 0.00024 2.89719 710 C 38 S Cor( 1S) 1.99912 -10.36553 711 C 38 S Val( 2S) 1.04271 -0.28232 712 C 38 S Ryd( 3S) 0.00509 1.50336 713 C 38 S Ryd( 4S) 0.00024 1.74629 714 C 38 S Ryd( 5S) 0.00000 21.14721 715 C 38 px Val( 2p) 1.24219 -0.15290 716 C 38 px Ryd( 3p) 0.00686 1.33656 717 C 38 px Ryd( 4p) 0.00032 2.15903 718 C 38 py Val( 2p) 1.06981 -0.07612 719 C 38 py Ryd( 3p) 0.00325 1.06546 720 C 38 py Ryd( 4p) 0.00018 2.74690 721 C 38 pz Val( 2p) 1.12484 -0.13537 722 C 38 pz Ryd( 3p) 0.00352 1.02771 723 C 38 pz Ryd( 4p) 0.00029 1.79248 724 C 38 dxy Ryd( 3d) 0.00217 1.29559 725 C 38 dxy Ryd( 4d) 0.00058 3.57536 726 C 38 dxz Ryd( 3d) 0.00363 1.31138 727 C 38 dxz Ryd( 4d) 0.00034 3.46535 728 C 38 dyz Ryd( 3d) 0.00081 1.23558 729 C 38 dyz Ryd( 4d) 0.00051 3.43854 730 C 38 dx2y2 Ryd( 3d) 0.00190 1.64826 731 C 38 dx2y2 Ryd( 4d) 0.00043 3.48375 732 C 38 dz2 Ryd( 3d) 0.00088 1.22958 733 C 38 dz2 Ryd( 4d) 0.00030 3.37078 734 C 38 f(0) Ryd( 4f) 0.00021 3.43217 735 C 38 f(C1) Ryd( 4f) 0.00022 3.24001 736 C 38 f(S1) Ryd( 4f) 0.00012 3.55608 737 C 38 f(C2) Ryd( 4f) 0.00021 3.59265 738 C 38 f(S2) Ryd( 4f) 0.00015 3.68631 739 C 38 f(C3) Ryd( 4f) 0.00018 3.86066 740 C 38 f(S3) Ryd( 4f) 0.00007 3.80107 741 C 39 S Cor( 1S) 1.99919 -10.37879 742 C 39 S Val( 2S) 0.96663 -0.22234 743 C 39 S Ryd( 4S) 0.00124 1.52476 744 C 39 S Ryd( 3S) 0.00018 1.44578 745 C 39 S Ryd( 5S) 0.00000 21.52436 746 C 39 px Val( 2p) 1.05155 -0.07778 747 C 39 px Ryd( 3p) 0.00295 1.11408 748 C 39 px Ryd( 4p) 0.00029 2.03075 749 C 39 py Val( 2p) 1.15483 -0.07306 750 C 39 py Ryd( 3p) 0.00517 1.23907 751 C 39 py Ryd( 4p) 0.00025 1.65255 752 C 39 pz Val( 2p) 1.00203 -0.09577 753 C 39 pz Ryd( 3p) 0.00189 0.90432 754 C 39 pz Ryd( 4p) 0.00039 1.68484 755 C 39 dxy Ryd( 3d) 0.00118 1.53655 756 C 39 dxy Ryd( 4d) 0.00056 3.47770 757 C 39 dxz Ryd( 3d) 0.00094 1.51755 758 C 39 dxz Ryd( 4d) 0.00024 3.54017 759 C 39 dyz Ryd( 3d) 0.00053 1.34053 760 C 39 dyz Ryd( 4d) 0.00027 3.26097 761 C 39 dx2y2 Ryd( 3d) 0.00121 1.55115 762 C 39 dx2y2 Ryd( 4d) 0.00045 3.49648 763 C 39 dz2 Ryd( 3d) 0.00030 1.35514 764 C 39 dz2 Ryd( 4d) 0.00029 3.31973 765 C 39 f(0) Ryd( 4f) 0.00011 3.51528 766 C 39 f(C1) Ryd( 4f) 0.00016 3.48677 767 C 39 f(S1) Ryd( 4f) 0.00008 3.53477 768 C 39 f(C2) Ryd( 4f) 0.00011 3.72120 769 C 39 f(S2) Ryd( 4f) 0.00012 3.67130 770 C 39 f(C3) Ryd( 4f) 0.00008 3.91466 771 C 39 f(S3) Ryd( 4f) 0.00004 3.70763 772 C 40 S Cor( 1S) 1.99918 -10.37941 773 C 40 S Val( 2S) 0.96484 -0.22168 774 C 40 S Ryd( 4S) 0.00130 1.50507 775 C 40 S Ryd( 3S) 0.00022 1.46555 776 C 40 S Ryd( 5S) 0.00000 21.54922 777 C 40 px Val( 2p) 1.04730 -0.07833 778 C 40 px Ryd( 3p) 0.00300 1.09312 779 C 40 px Ryd( 4p) 0.00028 2.04255 780 C 40 py Val( 2p) 1.13854 -0.07229 781 C 40 py Ryd( 3p) 0.00482 1.21692 782 C 40 py Ryd( 4p) 0.00026 1.75084 783 C 40 pz Val( 2p) 1.02133 -0.09776 784 C 40 pz Ryd( 3p) 0.00245 0.93099 785 C 40 pz Ryd( 4p) 0.00044 1.60582 786 C 40 dxy Ryd( 3d) 0.00093 1.58833 787 C 40 dxy Ryd( 4d) 0.00056 3.51471 788 C 40 dxz Ryd( 3d) 0.00120 1.45582 789 C 40 dxz Ryd( 4d) 0.00021 3.49511 790 C 40 dyz Ryd( 3d) 0.00059 1.38253 791 C 40 dyz Ryd( 4d) 0.00037 3.30521 792 C 40 dx2y2 Ryd( 3d) 0.00124 1.54009 793 C 40 dx2y2 Ryd( 4d) 0.00046 3.49328 794 C 40 dz2 Ryd( 3d) 0.00027 1.31829 795 C 40 dz2 Ryd( 4d) 0.00020 3.26451 796 C 40 f(0) Ryd( 4f) 0.00012 3.53891 797 C 40 f(C1) Ryd( 4f) 0.00014 3.46269 798 C 40 f(S1) Ryd( 4f) 0.00005 3.44160 799 C 40 f(C2) Ryd( 4f) 0.00013 3.71950 800 C 40 f(S2) Ryd( 4f) 0.00014 3.67530 801 C 40 f(C3) Ryd( 4f) 0.00008 3.93311 802 C 40 f(S3) Ryd( 4f) 0.00005 3.76939 803 C 41 S Cor( 1S) 1.99922 -10.37753 804 C 41 S Val( 2S) 0.97535 -0.23015 805 C 41 S Ryd( 3S) 0.00092 1.19804 806 C 41 S Ryd( 4S) 0.00011 1.36355 807 C 41 S Ryd( 5S) 0.00000 21.57369 808 C 41 px Val( 2p) 1.05464 -0.07836 809 C 41 px Ryd( 3p) 0.00314 0.96493 810 C 41 px Ryd( 4p) 0.00037 1.97118 811 C 41 py Val( 2p) 1.13086 -0.06914 812 C 41 py Ryd( 3p) 0.00447 1.14491 813 C 41 py Ryd( 4p) 0.00021 2.13300 814 C 41 pz Val( 2p) 1.03638 -0.09884 815 C 41 pz Ryd( 3p) 0.00235 0.85703 816 C 41 pz Ryd( 4p) 0.00034 1.61249 817 C 41 dxy Ryd( 3d) 0.00097 1.82053 818 C 41 dxy Ryd( 4d) 0.00043 3.30010 819 C 41 dxz Ryd( 3d) 0.00089 1.68986 820 C 41 dxz Ryd( 4d) 0.00014 3.23548 821 C 41 dyz Ryd( 3d) 0.00045 1.64626 822 C 41 dyz Ryd( 4d) 0.00035 3.03594 823 C 41 dx2y2 Ryd( 3d) 0.00151 1.71695 824 C 41 dx2y2 Ryd( 4d) 0.00049 3.22059 825 C 41 dz2 Ryd( 3d) 0.00054 1.53818 826 C 41 dz2 Ryd( 4d) 0.00013 2.98841 827 C 41 f(0) Ryd( 4f) 0.00016 3.53342 828 C 41 f(C1) Ryd( 4f) 0.00017 3.46904 829 C 41 f(S1) Ryd( 4f) 0.00008 3.43540 830 C 41 f(C2) Ryd( 4f) 0.00010 3.74523 831 C 41 f(S2) Ryd( 4f) 0.00015 3.65666 832 C 41 f(C3) Ryd( 4f) 0.00006 3.94807 833 C 41 f(S3) Ryd( 4f) 0.00005 3.75784 834 H 42 S Val( 1S) 0.78297 0.05913 835 H 42 S Ryd( 2S) 0.00082 0.77768 836 H 42 S Ryd( 3S) 0.00024 2.31706 837 H 42 px Ryd( 2p) 0.00010 2.65922 838 H 42 py Ryd( 2p) 0.00023 3.02964 839 H 42 pz Ryd( 2p) 0.00007 2.38412 840 C 43 S Cor( 1S) 1.99922 -10.37788 841 C 43 S Val( 2S) 0.97499 -0.23027 842 C 43 S Ryd( 3S) 0.00095 1.19508 843 C 43 S Ryd( 4S) 0.00011 1.38669 844 C 43 S Ryd( 5S) 0.00000 21.55723 845 C 43 px Val( 2p) 1.06073 -0.07944 846 C 43 px Ryd( 3p) 0.00319 0.96711 847 C 43 px Ryd( 4p) 0.00035 1.97632 848 C 43 py Val( 2p) 1.14614 -0.07067 849 C 43 py Ryd( 3p) 0.00462 1.16695 850 C 43 py Ryd( 4p) 0.00018 2.12334 851 C 43 pz Val( 2p) 1.01633 -0.09784 852 C 43 pz Ryd( 3p) 0.00216 0.82062 853 C 43 pz Ryd( 4p) 0.00038 1.61573 854 C 43 dxy Ryd( 3d) 0.00090 1.81400 855 C 43 dxy Ryd( 4d) 0.00044 3.25538 856 C 43 dxz Ryd( 3d) 0.00087 1.71635 857 C 43 dxz Ryd( 4d) 0.00016 3.27911 858 C 43 dyz Ryd( 3d) 0.00079 1.57230 859 C 43 dyz Ryd( 4d) 0.00019 3.00353 860 C 43 dx2y2 Ryd( 3d) 0.00146 1.72306 861 C 43 dx2y2 Ryd( 4d) 0.00052 3.20762 862 C 43 dz2 Ryd( 3d) 0.00033 1.59633 863 C 43 dz2 Ryd( 4d) 0.00023 3.01859 864 C 43 f(0) Ryd( 4f) 0.00012 3.51474 865 C 43 f(C1) Ryd( 4f) 0.00017 3.48244 866 C 43 f(S1) Ryd( 4f) 0.00011 3.51000 867 C 43 f(C2) Ryd( 4f) 0.00014 3.75836 868 C 43 f(S2) Ryd( 4f) 0.00016 3.64753 869 C 43 f(C3) Ryd( 4f) 0.00005 3.92761 870 C 43 f(S3) Ryd( 4f) 0.00004 3.70111 871 H 44 S Val( 1S) 0.78837 0.05439 872 H 44 S Ryd( 2S) 0.00116 0.77905 873 H 44 S Ryd( 3S) 0.00026 2.31743 874 H 44 px Ryd( 2p) 0.00010 2.64642 875 H 44 py Ryd( 2p) 0.00021 2.98318 876 H 44 pz Ryd( 2p) 0.00010 2.42841 877 C 45 S Cor( 1S) 1.99922 -10.37990 878 C 45 S Val( 2S) 0.97756 -0.23341 879 C 45 S Ryd( 3S) 0.00093 1.17254 880 C 45 S Ryd( 4S) 0.00011 1.34540 881 C 45 S Ryd( 5S) 0.00000 21.61202 882 C 45 px Val( 2p) 1.11735 -0.08436 883 C 45 px Ryd( 3p) 0.00383 1.08035 884 C 45 px Ryd( 4p) 0.00019 1.83992 885 C 45 py Val( 2p) 1.04886 -0.06320 886 C 45 py Ryd( 3p) 0.00379 1.04563 887 C 45 py Ryd( 4p) 0.00039 2.13647 888 C 45 pz Val( 2p) 1.04327 -0.10091 889 C 45 pz Ryd( 3p) 0.00258 0.89402 890 C 45 pz Ryd( 4p) 0.00028 1.53695 891 C 45 dxy Ryd( 3d) 0.00137 1.58626 892 C 45 dxy Ryd( 4d) 0.00044 3.30020 893 C 45 dxz Ryd( 3d) 0.00071 1.55880 894 C 45 dxz Ryd( 4d) 0.00033 3.27171 895 C 45 dyz Ryd( 3d) 0.00064 1.49519 896 C 45 dyz Ryd( 4d) 0.00033 3.18684 897 C 45 dx2y2 Ryd( 3d) 0.00085 1.76278 898 C 45 dx2y2 Ryd( 4d) 0.00054 3.47288 899 C 45 dz2 Ryd( 3d) 0.00050 1.39641 900 C 45 dz2 Ryd( 4d) 0.00012 3.09629 901 C 45 f(0) Ryd( 4f) 0.00019 3.50188 902 C 45 f(C1) Ryd( 4f) 0.00011 3.27754 903 C 45 f(S1) Ryd( 4f) 0.00008 3.58834 904 C 45 f(C2) Ryd( 4f) 0.00013 3.70464 905 C 45 f(S2) Ryd( 4f) 0.00007 3.70189 906 C 45 f(C3) Ryd( 4f) 0.00007 3.97598 907 C 45 f(S3) Ryd( 4f) 0.00006 3.78189 908 H 46 S Val( 1S) 0.78206 0.05509 909 H 46 S Ryd( 2S) 0.00036 1.13200 910 H 46 S Ryd( 3S) 0.00018 1.70803 911 H 46 px Ryd( 2p) 0.00013 2.64593 912 H 46 py Ryd( 2p) 0.00031 2.91725 913 H 46 pz Ryd( 2p) 0.00013 2.42433 914 H 47 S Val( 1S) 0.78272 0.05401 915 H 47 S Ryd( 2S) 0.00036 1.13823 916 H 47 S Ryd( 3S) 0.00019 1.70180 917 H 47 px Ryd( 2p) 0.00014 2.65518 918 H 47 py Ryd( 2p) 0.00035 2.94983 919 H 47 pz Ryd( 2p) 0.00007 2.37879 920 H 48 S Val( 1S) 0.78273 0.05396 921 H 48 S Ryd( 2S) 0.00030 1.02986 922 H 48 S Ryd( 3S) 0.00020 1.75447 923 H 48 px Ryd( 2p) 0.00031 2.77900 924 H 48 py Ryd( 2p) 0.00005 2.76880 925 H 48 pz Ryd( 2p) 0.00016 2.44837 926 H 49 S Val( 1S) 1.20296 -0.14976 927 H 49 S Ryd( 2S) 0.00146 0.76718 928 H 49 S Ryd( 3S) 0.00013 2.22507 929 H 49 px Ryd( 2p) 0.00018 2.03587 930 H 49 py Ryd( 2p) 0.00012 2.06890 931 H 49 pz Ryd( 2p) 0.00243 2.53942 932 H 50 S Val( 1S) 0.78678 0.04438 933 H 50 S Ryd( 2S) 0.00059 1.19459 934 H 50 S Ryd( 3S) 0.00010 1.39192 935 H 50 px Ryd( 2p) 0.00011 2.39632 936 H 50 py Ryd( 2p) 0.00032 2.93814 937 H 50 pz Ryd( 2p) 0.00017 2.56412 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on Si 9 WARNING: Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom Si 9 Population inversion found on atom C 12 Population inversion found on atom C 14 Population inversion found on atom C 17 Population inversion found on atom H 34 Population inversion found on atom H 35 Population inversion found on atom C 39 Population inversion found on atom C 40 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.58668 9.99766 3.33828 0.07739 13.41332 C 2 -0.35768 1.99905 4.32661 0.03202 6.35768 C 3 -0.20170 1.99912 4.18274 0.01983 6.20170 C 4 -0.19927 1.99911 4.17883 0.02132 6.19927 C 5 -0.21286 1.99922 4.19510 0.01854 6.21286 C 6 -0.20426 1.99922 4.18589 0.01914 6.20426 C 7 -0.20696 1.99922 4.18894 0.01880 6.20696 O 8 -1.17165 1.99979 7.15401 0.01785 9.17165 Si 9 1.73263 9.99708 2.22991 0.04037 12.26737 H 10 -0.16383 0.00000 1.15875 0.00509 1.16383 C 11 -0.74255 1.99943 4.71749 0.02562 6.74255 C 12 -0.73714 1.99945 4.71528 0.02241 6.73714 C 13 -0.52619 1.99914 4.49322 0.03383 6.52619 C 14 -0.18949 1.99920 4.17121 0.01908 6.18949 C 15 -0.18413 1.99918 4.16357 0.02138 6.18413 C 16 -0.22209 1.99921 4.20367 0.01921 6.22209 C 17 -0.21275 1.99921 4.19401 0.01953 6.21275 C 18 -0.19994 1.99922 4.18185 0.01886 6.19994 H 19 0.21311 0.00000 0.78563 0.00126 0.78689 H 20 0.21730 0.00000 0.78057 0.00213 0.78270 H 21 0.21624 0.00000 0.78265 0.00111 0.78376 H 22 0.21795 0.00000 0.78089 0.00116 0.78205 H 23 0.21551 0.00000 0.78346 0.00103 0.78449 H 24 0.22648 0.00000 0.77230 0.00121 0.77352 H 25 0.23396 0.00000 0.76494 0.00110 0.76604 C 26 -0.40023 1.99948 4.38725 0.01350 6.40023 C 27 -0.41387 1.99947 4.40030 0.01410 6.41387 H 28 0.21707 0.00000 0.78193 0.00100 0.78293 H 29 0.21350 0.00000 0.78446 0.00204 0.78650 H 30 0.22136 0.00000 0.77664 0.00200 0.77864 H 31 0.20928 0.00000 0.78939 0.00134 0.79072 H 32 0.19242 0.00000 0.80608 0.00150 0.80758 H 33 0.20015 0.00000 0.79835 0.00150 0.79985 H 34 0.21664 0.00000 0.78214 0.00122 0.78336 H 35 0.23135 0.00000 0.76752 0.00113 0.76865 H 36 0.21735 0.00000 0.78157 0.00108 0.78265 H 37 0.21937 0.00000 0.77953 0.00109 0.78063 C 38 -0.51114 1.99912 4.47955 0.03247 6.51114 C 39 -0.19326 1.99919 4.17504 0.01903 6.19326 C 40 -0.19070 1.99918 4.17201 0.01951 6.19070 C 41 -0.21501 1.99922 4.19723 0.01857 6.21501 H 42 0.21556 0.00000 0.78297 0.00146 0.78444 C 43 -0.21601 1.99922 4.19819 0.01861 6.21601 H 44 0.20980 0.00000 0.78837 0.00183 0.79020 C 45 -0.20493 1.99922 4.18704 0.01867 6.20493 H 46 0.21684 0.00000 0.78206 0.00110 0.78316 H 47 0.21617 0.00000 0.78272 0.00111 0.78383 H 48 0.21625 0.00000 0.78273 0.00102 0.78375 H 49 -0.20728 0.00000 1.20296 0.00431 1.20728 H 50 0.21193 0.00000 0.78678 0.00128 0.78807 ======================================================================= * Total * 0.00000 65.97763 127.38264 0.63974 194.00000 Natural Population -------------------------------------------------------- Core 65.97763 ( 99.9661% of 66) Valence 127.38264 ( 99.5177% of 128) Natural Minimal Basis 193.36026 ( 99.6702% of 194) Natural Rydberg Basis 0.63974 ( 0.3298% of 194) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.99)3p( 2.35)3d( 0.06)4p( 0.01) C 2 [core]2S( 1.01)2p( 3.32)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.96)2p( 3.22)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.21)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 6 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.21)3p( 0.01) O 8 [core]2S( 1.72)2p( 5.43)3S( 0.01)3d( 0.01) Si 9 [core]3S( 0.75)3p( 1.48)4d( 0.02)5p( 0.01) H 10 1S( 1.16) C 11 [core]2S( 1.15)2p( 3.57)3p( 0.01)3d( 0.01) C 12 [core]2S( 1.14)2p( 3.58)3p( 0.01)3d( 0.01) C 13 [core]2S( 1.04)2p( 3.45)3S( 0.01)3p( 0.01)3d( 0.01) C 14 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 15 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 16 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 17 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 18 [core]2S( 0.98)2p( 3.20)3p( 0.01) H 19 1S( 0.79) H 20 1S( 0.78) H 21 1S( 0.78) H 22 1S( 0.78) H 23 1S( 0.78) H 24 1S( 0.77) H 25 1S( 0.76) C 26 [core]2S( 1.04)2p( 3.34)3d( 0.01) C 27 [core]2S( 1.04)2p( 3.36)3d( 0.01) H 28 1S( 0.78) H 29 1S( 0.78) H 30 1S( 0.78) H 31 1S( 0.79) H 32 1S( 0.81) H 33 1S( 0.80) H 34 1S( 0.78) H 35 1S( 0.77) H 36 1S( 0.78) H 37 1S( 0.78) C 38 [core]2S( 1.04)2p( 3.44)3S( 0.01)3p( 0.01)3d( 0.01) C 39 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 40 [core]2S( 0.96)2p( 3.21)3p( 0.01) C 41 [core]2S( 0.98)2p( 3.22)3p( 0.01) H 42 1S( 0.78) C 43 [core]2S( 0.97)2p( 3.22)3p( 0.01) H 44 1S( 0.79) C 45 [core]2S( 0.98)2p( 3.21)3p( 0.01) H 46 1S( 0.78) H 47 1S( 0.78) H 48 1S( 0.78) H 49 1S( 1.20) H 50 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 183.10782 10.89218 33 54 0 10 14 14 0.45 2(2) 1.90 183.10782 10.89218 33 54 0 10 14 14 0.45 3(1) 1.80 183.26213 10.73787 33 53 0 11 10 13 0.45 4(2) 1.80 183.26213 10.73787 33 53 0 11 10 13 0.45 5(1) 1.70 182.98632 11.01368 33 52 0 12 9 14 0.58 6(2) 1.70 182.98632 11.01368 33 52 0 12 9 14 0.58 7(1) 1.60 188.80525 5.19475 33 60 0 4 0 13 0.61 8(2) 1.60 188.80525 5.19475 33 60 0 4 0 13 0.61 9(1) 1.50 188.80525 5.19475 33 60 0 4 0 13 0.61 10(2) 1.50 188.80525 5.19475 33 60 0 4 0 13 0.61 11(1) 1.60 188.80525 5.19475 33 60 0 4 0 13 0.61 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on Si 9 -------------------------------------------------------- Core 65.97770 ( 99.966% of 66) Valence Lewis 122.82755 ( 95.959% of 128) ================== ============================ Total Lewis 188.80525 ( 97.322% of 194) ----------------------------------------------------- Valence non-Lewis 4.75234 ( 2.450% of 194) Rydberg non-Lewis 0.44242 ( 0.228% of 194) ================== ============================ Total non-Lewis 5.19475 ( 2.678% of 194) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95813) BD ( 1) P 1 - C 2 ( 36.88%) 0.6073* P 1 s( 20.79%)p 3.76( 78.18%)d 0.05( 1.02%) f 0.00( 0.01%) 0.0000 0.0004 0.4559 -0.0091 0.0021 0.0001 0.7411 0.0074 0.0073 0.0011 -0.0001 -0.4015 -0.0161 -0.0002 -0.0020 0.0000 0.2662 0.0121 0.0011 0.0016 -0.0700 0.0030 0.0581 -0.0006 0.0125 0.0003 0.0245 -0.0059 -0.0336 0.0029 0.0005 -0.0001 0.0045 0.0019 -0.0059 -0.0014 0.0017 ( 63.12%) 0.7945* C 2 s( 28.94%)p 2.45( 70.90%)d 0.01( 0.15%) f 0.00( 0.01%) -0.0002 0.5375 0.0123 -0.0185 0.0001 -0.6746 -0.0270 0.0070 0.4413 0.0229 -0.0063 -0.2402 -0.0119 0.0040 -0.0270 -0.0007 0.0178 0.0008 -0.0070 -0.0022 0.0170 -0.0010 -0.0105 -0.0035 0.0017 0.0001 -0.0009 -0.0026 0.0038 0.0015 0.0092 2. (1.89355) BD ( 1) P 1 - H 10 ( 43.03%) 0.6560* P 1 s( 29.54%)p 2.27( 67.20%)d 0.11( 3.18%) f 0.00( 0.08%) 0.0000 -0.0008 0.5435 0.0010 -0.0032 0.0001 -0.6396 0.0123 0.0063 0.0024 0.0001 -0.4750 0.0315 0.0023 0.0024 0.0001 0.1862 -0.0364 -0.0033 -0.0033 0.0734 0.0001 -0.1073 0.0052 -0.1194 0.0055 0.0171 0.0027 0.0145 -0.0061 -0.0125 -0.0069 -0.0080 -0.0066 0.0180 0.0056 -0.0108 ( 56.97%) 0.7548* H 10 s( 99.89%)p 0.00( 0.11%) 0.9993 -0.0131 0.0001 0.0193 0.0158 -0.0230 3. (1.91951) BD ( 1) P 1 - C 11 ( 35.88%) 0.5990* P 1 s( 32.97%)p 1.95( 64.44%)d 0.08( 2.57%) f 0.00( 0.01%) 0.0000 -0.0004 0.5740 0.0168 -0.0004 0.0001 0.0926 -0.0048 0.0017 0.0012 0.0002 0.3056 0.0007 -0.0042 0.0010 0.0003 -0.7360 -0.0259 -0.0013 -0.0015 0.0570 -0.0009 -0.0876 0.0046 -0.1202 0.0001 0.0010 -0.0013 0.0184 -0.0023 -0.0056 -0.0020 0.0013 -0.0064 0.0043 0.0043 -0.0057 ( 64.12%) 0.8007* C 11 s( 24.08%)p 3.14( 75.71%)d 0.01( 0.20%) f 0.00( 0.00%) 0.0002 0.4902 0.0148 -0.0174 0.0002 -0.3756 0.0057 0.0065 -0.5400 0.0015 0.0125 0.5689 -0.0230 -0.0114 0.0120 0.0016 -0.0301 0.0030 -0.0286 -0.0010 -0.0094 0.0006 0.0085 0.0010 -0.0023 -0.0024 -0.0029 -0.0016 0.0019 0.0021 -0.0014 4. (1.93643) BD ( 1) P 1 - C 12 ( 36.50%) 0.6042* P 1 s( 15.42%)p 5.36( 82.62%)d 0.13( 1.94%) f 0.00( 0.01%) 0.0000 0.0003 0.3925 -0.0138 0.0011 -0.0001 -0.0684 -0.0243 -0.0064 -0.0013 0.0000 0.7097 -0.0101 0.0053 0.0004 -0.0001 0.5627 0.0203 0.0037 0.0022 -0.0462 -0.0028 0.0438 -0.0041 0.1184 -0.0013 -0.0362 0.0023 -0.0052 0.0017 0.0036 0.0042 0.0020 0.0054 -0.0082 -0.0028 0.0018 ( 63.50%) 0.7969* C 12 s( 24.08%)p 3.14( 75.71%)d 0.01( 0.20%) f 0.00( 0.00%) 0.0001 0.4901 0.0201 -0.0134 0.0003 0.1299 -0.0142 0.0021 -0.6891 0.0045 0.0145 -0.5142 0.0210 0.0089 -0.0071 0.0000 -0.0083 0.0014 0.0370 -0.0011 -0.0233 0.0008 0.0010 0.0004 0.0028 0.0005 -0.0026 0.0027 -0.0010 -0.0021 0.0021 5. (1.97809) BD ( 1) C 2 - C 3 ( 50.48%) 0.7105* C 2 s( 35.66%)p 1.80( 64.17%)d 0.00( 0.15%) f 0.00( 0.02%) 0.0001 -0.5968 0.0137 -0.0141 -0.0001 -0.1491 -0.0037 0.0022 0.0727 0.0031 0.0008 -0.7834 0.0213 0.0018 0.0087 -0.0029 -0.0174 -0.0063 0.0149 0.0030 -0.0050 0.0014 -0.0261 -0.0135 -0.0105 -0.0028 0.0006 -0.0018 0.0058 0.0008 0.0011 ( 49.52%) 0.7037* C 3 s( 36.08%)p 1.77( 63.85%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 -0.6007 -0.0035 0.0017 0.0005 0.1918 0.0153 -0.0007 -0.1117 -0.0129 0.0000 0.7672 0.0133 -0.0074 0.0046 0.0008 -0.0041 -0.0057 0.0017 0.0030 -0.0021 0.0000 -0.0187 -0.0131 0.0048 0.0037 -0.0028 0.0009 -0.0036 0.0001 -0.0002 6. (1.66992) BD ( 2) C 2 - C 3 ( 52.35%) 0.7235* C 2 s( 0.07%)p99.99( 99.88%)d 0.40( 0.03%) f 0.36( 0.02%) 0.0002 0.0181 0.0095 0.0154 0.0005 0.5678 -0.0039 0.0099 0.8211 -0.0026 0.0097 -0.0458 0.0002 -0.0027 -0.0073 0.0036 0.0009 0.0051 -0.0008 0.0092 -0.0012 0.0087 0.0020 -0.0017 -0.0012 0.0056 0.0061 -0.0012 0.0022 0.0116 -0.0049 ( 47.65%) 0.6903* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0016 0.0001 -0.0011 0.0005 0.5809 -0.0033 0.0140 0.8129 -0.0037 0.0167 -0.0281 -0.0004 0.0021 0.0030 0.0002 -0.0021 -0.0080 -0.0085 -0.0090 0.0063 0.0014 -0.0012 -0.0004 0.0000 0.0057 0.0075 0.0016 0.0005 0.0105 -0.0043 7. (1.97740) BD ( 1) C 2 - C 4 ( 50.63%) 0.7116* C 2 s( 35.25%)p 1.83( 64.60%)d 0.00( 0.13%) f 0.00( 0.01%) -0.0001 0.5935 -0.0149 0.0065 -0.0001 0.4447 -0.0081 0.0011 -0.3525 0.0070 0.0025 -0.5686 0.0226 0.0000 -0.0225 -0.0047 -0.0151 -0.0126 0.0176 0.0089 0.0044 0.0012 0.0005 0.0004 -0.0038 0.0040 -0.0037 -0.0014 0.0079 -0.0026 -0.0058 ( 49.37%) 0.7026* C 4 s( 35.87%)p 1.79( 64.05%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0001 0.5989 0.0030 0.0009 0.0004 -0.4555 -0.0163 0.0017 0.3945 0.0129 -0.0003 0.5263 -0.0004 -0.0017 -0.0126 -0.0058 -0.0124 -0.0093 0.0111 0.0082 0.0039 0.0002 0.0083 0.0029 -0.0002 -0.0012 0.0015 0.0012 -0.0069 0.0029 0.0043 8. (1.98076) BD ( 1) C 3 - C 5 ( 50.22%) 0.7087* C 3 s( 35.80%)p 1.79( 64.06%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5982 0.0120 0.0020 0.0006 0.6232 0.0063 -0.0035 -0.4356 -0.0042 0.0040 0.2482 0.0276 0.0032 -0.0271 -0.0075 0.0016 0.0061 -0.0015 -0.0045 0.0086 0.0028 -0.0193 -0.0049 -0.0004 0.0008 -0.0001 0.0022 -0.0067 -0.0026 -0.0081 ( 49.78%) 0.7055* C 5 s( 35.87%)p 1.78( 64.00%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5989 0.0044 0.0012 -0.0005 -0.6197 -0.0235 0.0065 0.4625 0.0186 -0.0025 -0.2021 0.0181 0.0039 -0.0222 -0.0073 0.0181 0.0012 -0.0129 -0.0008 0.0077 0.0021 -0.0024 -0.0065 0.0005 0.0013 -0.0014 -0.0014 0.0034 0.0037 0.0091 9. (1.97804) BD ( 1) C 3 - H 29 ( 60.83%) 0.7799* C 3 s( 28.06%)p 2.56( 71.86%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0004 -0.5296 0.0131 0.0006 0.0000 0.4853 -0.0127 -0.0067 -0.3683 0.0109 0.0055 -0.5891 0.0072 0.0092 0.0125 0.0019 0.0153 0.0081 -0.0113 -0.0061 -0.0035 -0.0005 -0.0043 -0.0013 -0.0003 0.0039 -0.0031 -0.0017 0.0062 -0.0020 -0.0056 ( 39.17%) 0.6259* H 29 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0014 -0.0015 -0.0098 0.0070 0.0118 10. (1.98060) BD ( 1) C 4 - C 6 ( 50.15%) 0.7082* C 4 s( 35.84%)p 1.79( 64.03%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5985 0.0068 0.0120 0.0000 0.6172 0.0164 -0.0042 -0.4659 -0.0142 0.0003 0.2034 -0.0217 -0.0007 -0.0221 -0.0081 0.0184 0.0034 -0.0126 -0.0035 0.0064 0.0022 -0.0024 -0.0075 -0.0002 -0.0021 0.0018 0.0011 -0.0027 -0.0042 -0.0083 ( 49.85%) 0.7060* C 6 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5997 0.0050 -0.0026 -0.0005 -0.6025 -0.0132 0.0084 0.4610 0.0079 -0.0046 -0.2496 -0.0316 0.0008 -0.0280 -0.0057 0.0046 0.0056 -0.0029 -0.0046 0.0068 0.0022 -0.0113 -0.0044 0.0030 -0.0007 0.0004 -0.0016 0.0049 0.0033 0.0071 11. (1.64961) BD ( 2) C 4 - C 6 ( 49.61%) 0.7044* C 4 s( 0.02%)p99.99( 99.93%)d 1.31( 0.03%) f 0.89( 0.02%) 0.0001 0.0007 -0.0080 0.0126 0.0008 0.6130 -0.0099 0.0103 0.7870 -0.0106 0.0147 -0.0601 0.0017 -0.0010 0.0009 0.0032 0.0085 0.0032 0.0088 0.0059 0.0036 0.0083 -0.0022 -0.0004 -0.0006 0.0049 0.0059 -0.0020 0.0008 0.0107 -0.0045 ( 50.39%) 0.7098* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0022 0.0010 -0.0004 0.0007 0.6205 -0.0100 0.0109 0.7813 -0.0108 0.0122 -0.0599 0.0004 -0.0001 -0.0015 -0.0015 0.0051 0.0007 0.0046 0.0008 -0.0133 -0.0084 -0.0011 0.0002 -0.0014 0.0051 0.0070 0.0014 0.0014 0.0104 -0.0048 12. (1.97750) BD ( 1) C 4 - H 30 ( 61.20%) 0.7823* C 4 s( 28.22%)p 2.54( 71.70%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0004 -0.5311 0.0072 0.0120 0.0003 0.1836 -0.0087 0.0000 -0.0798 0.0071 0.0003 0.8225 -0.0141 -0.0106 0.0058 -0.0035 -0.0079 -0.0037 0.0033 0.0015 -0.0022 0.0007 -0.0210 -0.0094 0.0082 0.0042 -0.0014 0.0014 -0.0036 -0.0005 -0.0026 ( 38.80%) 0.6229* H 30 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0016 -0.0040 0.0015 -0.0163 13. (1.98304) BD ( 1) C 5 - C 7 ( 50.08%) 0.7077* C 5 s( 35.64%)p 1.80( 64.21%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5969 0.0071 0.0008 -0.0002 0.4652 0.0273 -0.0015 -0.3784 -0.0214 0.0041 -0.5303 0.0032 0.0022 -0.0100 -0.0046 -0.0214 -0.0053 0.0188 0.0044 0.0004 0.0014 0.0186 -0.0026 0.0004 0.0019 -0.0025 -0.0014 0.0082 -0.0027 -0.0068 ( 49.92%) 0.7065* C 7 s( 35.63%)p 1.80( 64.25%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5969 0.0059 0.0009 -0.0003 -0.4213 0.0016 0.0046 0.3739 0.0004 -0.0008 0.5691 0.0358 -0.0038 -0.0216 -0.0031 -0.0164 -0.0083 0.0135 0.0075 0.0041 0.0005 -0.0008 0.0038 0.0024 -0.0045 0.0052 0.0005 -0.0059 0.0023 0.0045 14. (1.65843) BD ( 2) C 5 - C 7 ( 50.32%) 0.7093* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 -0.0055 0.0005 0.0011 0.0004 0.6031 -0.0118 0.0101 0.7957 -0.0145 0.0127 -0.0447 0.0014 -0.0026 0.0002 0.0005 -0.0093 -0.0049 -0.0095 -0.0077 0.0008 0.0035 0.0014 0.0007 -0.0012 0.0045 0.0057 -0.0007 0.0017 0.0113 -0.0047 ( 49.68%) 0.7049* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0038 -0.0003 0.0014 0.0004 0.6139 -0.0110 0.0078 0.7865 -0.0143 0.0130 -0.0583 0.0012 -0.0009 -0.0021 -0.0028 -0.0002 0.0029 -0.0014 0.0026 -0.0127 -0.0101 -0.0007 -0.0003 -0.0013 0.0056 0.0075 -0.0005 0.0016 0.0096 -0.0036 15. (1.97742) BD ( 1) C 5 - H 36 ( 60.86%) 0.7802* C 5 s( 28.43%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5331 -0.0089 -0.0019 0.0007 0.1813 -0.0047 -0.0028 -0.0876 0.0022 0.0002 0.8209 -0.0194 -0.0060 0.0119 -0.0006 0.0066 0.0040 -0.0042 -0.0020 -0.0031 0.0005 0.0192 0.0070 0.0083 0.0027 0.0004 0.0030 -0.0093 -0.0008 -0.0029 ( 39.14%) 0.6256* H 36 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0008 0.0010 -0.0043 0.0021 -0.0214 16. (1.98290) BD ( 1) C 6 - C 7 ( 49.98%) 0.7070* C 6 s( 35.52%)p 1.81( 64.32%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.5959 0.0071 0.0008 -0.0002 0.1980 0.0243 0.0001 -0.0965 -0.0185 0.0017 0.7704 0.0151 -0.0037 0.0006 0.0004 0.0037 0.0056 0.0022 -0.0038 -0.0004 0.0007 0.0370 0.0056 0.0078 0.0055 -0.0023 0.0024 -0.0062 -0.0002 -0.0023 ( 50.02%) 0.7072* C 7 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5979 0.0050 0.0003 -0.0004 -0.1544 0.0146 0.0029 0.0655 -0.0139 0.0016 -0.7823 -0.0295 0.0053 -0.0083 0.0014 0.0160 0.0032 -0.0091 -0.0010 0.0028 0.0002 0.0204 0.0122 -0.0093 -0.0018 -0.0001 -0.0013 0.0031 0.0006 0.0018 17. (1.97692) BD ( 1) C 6 - H 37 ( 60.96%) 0.7808* C 6 s( 28.46%)p 2.51( 71.46%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5333 -0.0095 0.0016 0.0007 0.4589 -0.0131 -0.0028 -0.4075 0.0096 0.0013 -0.5810 0.0139 0.0024 0.0019 -0.0043 -0.0183 -0.0062 0.0141 0.0057 -0.0019 0.0005 0.0026 0.0001 -0.0046 0.0015 -0.0031 -0.0009 0.0079 -0.0045 -0.0084 ( 39.04%) 0.6248* H 37 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0008 0.0010 -0.0113 0.0105 0.0154 18. (1.97771) BD ( 1) C 7 - H 28 ( 60.84%) 0.7800* C 7 s( 28.56%)p 2.50( 71.35%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5344 -0.0085 -0.0012 0.0007 0.6481 -0.0157 -0.0047 -0.4856 0.0112 0.0018 0.2392 -0.0061 -0.0011 -0.0091 -0.0072 0.0090 0.0041 -0.0086 -0.0032 0.0028 0.0021 -0.0177 -0.0046 0.0015 0.0020 -0.0011 0.0020 -0.0033 -0.0048 -0.0117 ( 39.16%) 0.6258* H 28 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0005 0.0011 -0.0164 0.0126 -0.0061 19. (1.95632) BD ( 1)Si 9 - C 13 ( 26.86%) 0.5182*Si 9 s( 29.66%)p 2.36( 69.88%)d 0.01( 0.40%) f 0.00( 0.06%) 0.0000 0.0002 0.5446 0.0061 -0.0020 0.0003 0.5382 -0.0049 0.0032 0.0038 -0.0004 -0.5714 -0.0042 0.0047 -0.0046 0.0000 0.2871 -0.0083 0.0039 -0.0005 -0.0415 0.0042 0.0165 -0.0072 -0.0282 -0.0027 -0.0160 -0.0018 -0.0287 0.0032 0.0009 -0.0040 -0.0109 0.0124 0.0131 0.0089 0.0093 ( 73.14%) 0.8552* C 13 s( 30.99%)p 2.22( 68.79%)d 0.01( 0.20%) f 0.00( 0.01%) -0.0002 0.5559 0.0288 -0.0080 -0.0001 -0.5169 -0.0317 0.0050 0.5970 0.0322 -0.0054 -0.2493 -0.0114 0.0016 -0.0341 0.0042 0.0136 0.0004 -0.0180 -0.0013 -0.0099 0.0011 -0.0143 -0.0029 0.0013 0.0001 -0.0004 0.0003 0.0051 0.0099 0.0049 20. (1.95866) BD ( 1)Si 9 - C 38 ( 27.02%) 0.5198*Si 9 s( 29.98%)p 2.32( 69.56%)d 0.01( 0.40%) f 0.00( 0.06%) 0.0000 0.0003 0.5475 -0.0032 0.0056 -0.0004 -0.6660 -0.0037 -0.0034 -0.0044 0.0001 0.1346 -0.0051 0.0014 0.0008 0.0001 0.4834 -0.0098 0.0069 0.0008 -0.0038 -0.0026 -0.0494 0.0002 0.0033 -0.0083 0.0376 0.0024 -0.0017 0.0023 0.0008 0.0001 -0.0052 -0.0221 -0.0064 -0.0012 -0.0069 ( 72.98%) 0.8543* C 38 s( 31.07%)p 2.21( 68.71%)d 0.01( 0.21%) f 0.00( 0.01%) -0.0002 0.5566 0.0292 -0.0049 0.0000 0.6827 0.0396 -0.0095 -0.0642 -0.0036 0.0003 -0.4635 -0.0218 0.0045 -0.0050 0.0009 -0.0369 0.0048 0.0026 0.0012 0.0256 0.0007 -0.0001 0.0020 0.0072 0.0037 0.0011 -0.0081 0.0012 0.0027 -0.0014 21. (1.96864) BD ( 1)Si 9 - H 49 ( 39.42%) 0.6279*Si 9 s( 27.29%)p 2.64( 71.98%)d 0.02( 0.66%) f 0.00( 0.07%) 0.0000 -0.0009 0.5224 -0.0092 -0.0004 -0.0001 -0.1888 0.0012 -0.0033 0.0012 -0.0001 -0.0974 0.0087 -0.0040 0.0031 0.0000 -0.8212 -0.0045 0.0085 0.0040 0.0045 -0.0065 0.0329 0.0010 0.0264 0.0105 0.0026 -0.0002 0.0679 0.0046 -0.0043 -0.0023 0.0065 0.0072 -0.0022 -0.0233 -0.0026 ( 60.58%) 0.7783* H 49 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0036 0.0001 0.0096 0.0078 0.0417 22. (1.98879) BD ( 1) C 11 - C 26 ( 49.68%) 0.7049* C 11 s( 27.82%)p 2.59( 72.04%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5269 -0.0246 -0.0019 -0.0003 -0.1752 0.0011 0.0010 0.8065 0.0238 -0.0026 0.1965 -0.0092 -0.0081 -0.0099 -0.0038 -0.0067 -0.0003 0.0211 0.0034 -0.0210 -0.0100 -0.0064 -0.0064 -0.0045 -0.0031 -0.0024 -0.0037 -0.0018 0.0046 -0.0042 ( 50.32%) 0.7094* C 26 s( 27.96%)p 2.57( 71.97%)d 0.00( 0.06%) f 0.00( 0.00%) 0.0001 0.5286 0.0140 -0.0023 0.0001 0.1664 0.0065 0.0046 -0.7917 -0.0032 0.0086 -0.2542 -0.0207 -0.0043 -0.0067 -0.0015 -0.0029 0.0002 0.0030 0.0049 -0.0202 -0.0037 -0.0086 -0.0044 0.0028 0.0000 0.0012 -0.0009 -0.0012 -0.0028 0.0040 23. (1.97803) BD ( 1) C 11 - H 34 ( 60.78%) 0.7796* C 11 s( 23.12%)p 3.32( 76.75%)d 0.01( 0.13%) f 0.00( 0.01%) -0.0002 0.4807 0.0012 0.0092 0.0002 0.8651 0.0087 0.0103 -0.1333 -0.0033 0.0032 0.0316 -0.0077 -0.0036 -0.0048 -0.0038 0.0162 -0.0030 0.0007 -0.0020 0.0241 0.0115 -0.0149 -0.0052 -0.0021 -0.0056 -0.0016 -0.0013 0.0006 0.0055 -0.0038 ( 39.22%) 0.6262* H 34 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0000 -0.0187 0.0045 -0.0011 24. (1.98492) BD ( 1) C 11 - H 35 ( 61.58%) 0.7847* C 11 s( 24.98%)p 3.00( 74.90%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0001 -0.4996 0.0106 -0.0092 0.0001 0.2786 0.0000 -0.0002 0.1928 0.0031 -0.0023 0.7963 0.0019 0.0131 -0.0033 -0.0027 -0.0190 -0.0047 -0.0061 -0.0041 -0.0077 -0.0012 -0.0233 -0.0097 0.0041 0.0065 0.0040 -0.0012 -0.0001 -0.0022 0.0016 ( 38.42%) 0.6199* H 35 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0015 0.0000 -0.0053 -0.0053 -0.0168 25. (1.97390) BD ( 1) C 12 - H 24 ( 61.28%) 0.7828* C 12 s( 21.90%)p 3.56( 77.94%)d 0.01( 0.16%) f 0.00( 0.01%) 0.0001 -0.4679 0.0009 -0.0092 -0.0003 0.8566 0.0056 0.0084 -0.2072 -0.0002 -0.0080 0.0491 -0.0091 -0.0025 0.0093 0.0045 -0.0188 0.0026 0.0018 -0.0013 -0.0290 -0.0074 0.0141 0.0042 -0.0027 -0.0040 0.0027 -0.0013 0.0002 0.0048 -0.0023 ( 38.72%) 0.6222* H 24 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0021 -0.0003 -0.0174 0.0015 -0.0005 26. (1.97669) BD ( 1) C 12 - H 25 ( 61.62%) 0.7850* C 12 s( 24.64%)p 3.05( 75.23%)d 0.01( 0.12%) f 0.00( 0.01%) -0.0002 0.4962 -0.0112 0.0059 -0.0001 0.1692 -0.0004 -0.0011 -0.2276 0.0044 0.0042 0.8196 0.0021 0.0110 -0.0120 -0.0010 0.0147 0.0012 -0.0160 -0.0027 -0.0016 0.0007 0.0228 0.0097 0.0048 0.0039 -0.0055 -0.0007 0.0007 -0.0022 0.0016 ( 38.38%) 0.6195* H 25 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0017 0.0002 -0.0006 0.0055 -0.0171 27. (1.98870) BD ( 1) C 12 - C 27 ( 50.29%) 0.7091* C 12 s( 29.37%)p 2.40( 70.49%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5415 -0.0224 -0.0028 -0.0003 0.4671 0.0114 -0.0038 0.6533 0.0224 0.0012 -0.2430 0.0063 0.0094 0.0236 0.0068 -0.0189 -0.0010 -0.0172 -0.0035 -0.0042 -0.0046 -0.0037 -0.0058 0.0055 0.0027 -0.0025 0.0015 -0.0045 -0.0057 0.0029 ( 49.71%) 0.7051* C 27 s( 27.63%)p 2.62( 72.30%)d 0.00( 0.07%) f 0.00( 0.00%) 0.0001 0.5254 -0.0145 -0.0019 0.0000 -0.4631 -0.0093 -0.0012 -0.6343 0.0000 0.0100 0.3250 0.0205 0.0043 0.0193 0.0037 -0.0060 -0.0024 -0.0043 -0.0054 -0.0101 0.0000 -0.0086 -0.0037 -0.0028 0.0007 0.0005 -0.0003 -0.0008 0.0049 -0.0012 28. (1.97885) BD ( 1) C 13 - C 14 ( 50.30%) 0.7092* C 13 s( 34.50%)p 1.89( 65.33%)d 0.00( 0.16%) f 0.00( 0.01%) -0.0001 0.5867 -0.0265 0.0077 0.0002 0.3559 -0.0068 -0.0005 -0.4689 0.0132 0.0018 -0.5531 0.0232 0.0022 -0.0253 -0.0066 -0.0165 -0.0106 0.0164 0.0139 -0.0049 -0.0020 0.0008 -0.0007 -0.0027 0.0035 -0.0060 0.0026 0.0071 -0.0051 -0.0028 ( 49.70%) 0.7050* C 14 s( 36.48%)p 1.74( 63.46%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.6039 0.0049 -0.0031 -0.0007 -0.3722 -0.0201 0.0035 0.4861 0.0198 -0.0055 0.5088 0.0008 -0.0026 -0.0105 -0.0072 -0.0063 -0.0076 0.0101 0.0103 -0.0031 -0.0015 0.0100 0.0003 -0.0009 -0.0006 0.0019 -0.0010 -0.0073 0.0031 0.0016 29. (1.67155) BD ( 2) C 13 - C 14 ( 52.62%) 0.7254* C 13 s( 0.03%)p99.99( 99.92%)d 0.71( 0.02%) f 0.68( 0.02%) -0.0001 -0.0142 0.0003 -0.0119 -0.0003 0.7617 -0.0084 0.0113 0.6432 -0.0070 0.0089 -0.0702 0.0027 -0.0016 0.0002 -0.0022 -0.0028 -0.0025 -0.0014 -0.0006 -0.0015 0.0147 -0.0021 0.0004 -0.0020 0.0067 0.0066 0.0018 0.0025 0.0057 -0.0100 ( 47.38%) 0.6883* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 -0.0019 -0.0033 0.0012 -0.0005 0.7485 -0.0045 0.0092 0.6580 -0.0066 0.0099 -0.0787 0.0016 -0.0011 0.0006 0.0015 0.0081 0.0073 0.0044 0.0074 -0.0004 -0.0045 -0.0021 -0.0003 -0.0020 0.0053 0.0044 -0.0003 0.0024 0.0070 -0.0095 30. (1.97755) BD ( 1) C 13 - C 15 ( 50.57%) 0.7111* C 13 s( 34.38%)p 1.90( 65.46%)d 0.00( 0.15%) f 0.00( 0.02%) -0.0001 0.5858 -0.0246 0.0005 0.0000 0.1536 0.0015 -0.0013 -0.0826 -0.0047 -0.0002 0.7894 -0.0311 -0.0020 -0.0124 0.0022 0.0181 0.0076 -0.0086 -0.0065 -0.0007 0.0014 0.0229 0.0167 0.0106 0.0029 0.0009 -0.0003 -0.0055 -0.0016 -0.0018 ( 49.43%) 0.7031* C 15 s( 36.11%)p 1.77( 63.83%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.6009 0.0061 0.0021 0.0005 -0.1867 -0.0139 -0.0007 0.1129 0.0126 -0.0001 -0.7682 -0.0133 0.0006 -0.0045 0.0003 0.0044 0.0052 -0.0010 -0.0029 -0.0009 0.0005 0.0175 0.0133 -0.0045 -0.0047 0.0025 -0.0005 0.0050 -0.0002 0.0007 31. (1.98294) BD ( 1) C 14 - C 16 ( 49.93%) 0.7066* C 14 s( 35.58%)p 1.81( 64.28%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5964 0.0092 0.0021 0.0002 0.5227 0.0168 -0.0041 -0.5668 -0.0197 0.0034 0.2176 -0.0180 -0.0030 -0.0215 -0.0082 0.0179 0.0021 -0.0185 -0.0028 -0.0003 -0.0007 -0.0050 -0.0067 -0.0017 -0.0015 0.0016 0.0005 -0.0032 -0.0081 -0.0062 ( 50.07%) 0.7076* C 16 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5994 0.0051 0.0014 -0.0004 -0.5231 -0.0114 0.0042 0.5438 0.0087 -0.0064 -0.2624 -0.0323 0.0017 -0.0284 -0.0082 0.0037 0.0052 -0.0034 -0.0054 -0.0025 -0.0004 -0.0117 -0.0041 0.0028 -0.0006 0.0004 -0.0005 0.0052 0.0063 0.0054 32. (1.97730) BD ( 1) C 14 - H 19 ( 60.74%) 0.7794* C 14 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5280 0.0116 -0.0007 -0.0006 0.1625 -0.0052 -0.0030 -0.0872 0.0038 0.0011 0.8282 -0.0211 -0.0018 -0.0046 -0.0035 -0.0086 -0.0029 0.0072 0.0012 -0.0014 -0.0006 -0.0161 -0.0110 0.0083 0.0036 0.0005 -0.0006 -0.0087 -0.0014 -0.0018 ( 39.26%) 0.6266* H 19 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0012 -0.0043 0.0024 -0.0208 33. (1.98272) BD ( 1) C 15 - C 17 ( 49.83%) 0.7059* C 15 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5977 0.0063 0.0113 0.0000 0.5178 0.0068 0.0001 -0.5520 -0.0034 0.0032 0.2597 0.0301 -0.0010 -0.0280 -0.0084 0.0039 0.0052 -0.0032 -0.0061 -0.0027 0.0002 -0.0124 -0.0061 -0.0027 0.0012 -0.0005 0.0006 -0.0057 -0.0056 -0.0055 ( 50.17%) 0.7083* C 17 s( 36.26%)p 1.75( 63.62%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6021 0.0055 -0.0028 -0.0006 -0.5317 -0.0189 0.0042 0.5534 0.0232 -0.0069 -0.2143 0.0179 0.0042 -0.0237 -0.0073 0.0153 0.0020 -0.0140 -0.0032 -0.0006 -0.0007 -0.0031 -0.0063 0.0003 0.0017 -0.0024 -0.0003 0.0033 0.0066 0.0058 34. (1.65471) BD ( 2) C 15 - C 17 ( 49.16%) 0.7012* C 15 s( 0.02%)p99.99( 99.93%)d 1.20( 0.03%) f 0.74( 0.02%) 0.0000 0.0005 0.0068 -0.0140 -0.0008 0.7456 -0.0114 0.0118 0.6602 -0.0120 0.0099 -0.0838 0.0018 -0.0007 0.0002 -0.0021 -0.0064 -0.0007 -0.0029 0.0003 0.0101 0.0110 0.0035 -0.0012 -0.0017 0.0062 0.0060 0.0014 0.0014 0.0060 -0.0078 ( 50.84%) 0.7130* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0019 -0.0017 0.0003 -0.0007 0.7359 -0.0092 0.0102 0.6706 -0.0109 0.0107 -0.0887 0.0015 -0.0015 -0.0020 0.0000 -0.0089 -0.0033 -0.0090 -0.0044 -0.0076 -0.0061 0.0026 0.0006 -0.0012 0.0056 0.0045 -0.0001 0.0024 0.0076 -0.0098 35. (1.97840) BD ( 1) C 15 - H 20 ( 61.04%) 0.7813* C 15 s( 28.09%)p 2.56( 71.83%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0004 0.5298 -0.0093 -0.0124 -0.0003 -0.3736 0.0101 0.0040 0.4946 -0.0124 -0.0039 0.5776 -0.0069 -0.0084 -0.0141 -0.0015 -0.0099 -0.0073 0.0146 0.0089 -0.0033 -0.0013 0.0078 0.0013 -0.0005 -0.0025 0.0041 -0.0019 -0.0059 0.0055 0.0029 ( 38.96%) 0.6242* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0004 0.0017 0.0073 -0.0100 -0.0119 36. (1.98327) BD ( 1) C 16 - C 18 ( 50.03%) 0.7073* C 16 s( 35.59%)p 1.81( 64.27%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5965 0.0069 0.0009 -0.0001 0.1845 0.0218 -0.0028 -0.1049 -0.0217 0.0003 0.7723 0.0171 -0.0046 -0.0004 -0.0001 0.0036 0.0058 0.0040 -0.0044 0.0004 0.0003 0.0338 0.0089 0.0070 0.0055 -0.0025 0.0000 -0.0062 -0.0008 -0.0011 ( 49.97%) 0.7069* C 18 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5977 0.0062 0.0012 -0.0003 -0.1503 0.0123 -0.0004 0.0627 -0.0167 -0.0016 -0.7834 -0.0286 0.0056 -0.0078 0.0015 0.0162 0.0025 -0.0113 -0.0006 0.0013 0.0000 0.0231 0.0113 -0.0097 -0.0028 -0.0013 0.0002 0.0033 0.0011 0.0013 37. (1.66242) BD ( 2) C 16 - C 18 ( 50.72%) 0.7122* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0017 -0.0006 -0.0007 -0.0004 0.7391 -0.0140 0.0131 0.6671 -0.0127 0.0109 -0.0872 0.0022 -0.0029 0.0007 0.0013 0.0084 0.0079 0.0068 0.0063 -0.0070 -0.0022 -0.0029 -0.0009 -0.0021 0.0058 0.0056 0.0020 0.0026 0.0065 -0.0092 ( 49.28%) 0.7020* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0011 0.0000 -0.0011 -0.0005 0.7377 -0.0136 0.0124 0.6687 -0.0121 0.0092 -0.0872 0.0019 -0.0007 -0.0005 0.0001 -0.0040 -0.0065 -0.0049 -0.0062 -0.0114 -0.0062 0.0020 0.0013 -0.0019 0.0065 0.0056 -0.0010 0.0024 0.0057 -0.0088 38. (1.97741) BD ( 1) C 16 - H 21 ( 60.82%) 0.7799* C 16 s( 28.43%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5331 0.0094 0.0024 -0.0005 -0.3795 0.0093 0.0025 0.4963 -0.0122 -0.0048 0.5693 -0.0134 -0.0034 -0.0012 0.0040 0.0165 0.0053 -0.0181 -0.0067 0.0020 0.0012 0.0012 -0.0011 0.0046 -0.0005 0.0036 -0.0023 -0.0072 0.0080 0.0048 ( 39.18%) 0.6260* H 21 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0012 0.0097 -0.0128 -0.0148 39. (1.98288) BD ( 1) C 17 - C 18 ( 49.92%) 0.7066* C 17 s( 35.28%)p 1.83( 64.54%)d 0.00( 0.16%) f 0.00( 0.02%) 0.0000 0.5940 0.0070 0.0013 -0.0002 0.3762 0.0233 -0.0027 -0.4832 -0.0240 0.0012 -0.5189 0.0046 0.0029 -0.0100 -0.0044 -0.0184 -0.0048 0.0264 0.0050 -0.0036 -0.0012 0.0183 -0.0023 0.0005 0.0016 -0.0031 0.0019 0.0082 -0.0073 -0.0039 ( 50.08%) 0.7077* C 18 s( 35.78%)p 1.79( 64.12%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5981 0.0046 0.0005 -0.0004 -0.3479 0.0026 0.0005 0.4556 0.0020 -0.0049 0.5580 0.0353 -0.0037 -0.0201 -0.0036 -0.0110 -0.0073 0.0149 0.0090 -0.0033 -0.0017 -0.0010 0.0035 0.0017 -0.0037 0.0052 -0.0019 -0.0054 0.0043 0.0024 40. (1.97674) BD ( 1) C 17 - H 22 ( 60.90%) 0.7804* C 17 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5328 -0.0099 0.0012 0.0008 0.1787 -0.0046 0.0001 -0.0890 0.0045 0.0006 0.8215 -0.0207 -0.0030 0.0116 0.0003 0.0046 0.0047 -0.0027 -0.0029 0.0020 0.0004 0.0195 0.0081 0.0086 0.0036 0.0008 -0.0005 -0.0095 -0.0018 -0.0024 ( 39.10%) 0.6253* H 22 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 -0.0043 0.0014 -0.0212 41. (1.97791) BD ( 1) C 18 - H 23 ( 60.77%) 0.7796* C 18 s( 28.44%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5332 -0.0085 -0.0017 0.0007 0.5574 -0.0132 -0.0022 -0.5829 0.0145 0.0042 0.2527 -0.0058 -0.0018 -0.0092 -0.0074 0.0082 0.0033 -0.0118 -0.0037 0.0002 -0.0002 -0.0168 -0.0045 0.0015 0.0022 -0.0010 0.0013 -0.0038 -0.0097 -0.0078 ( 39.23%) 0.6263* H 23 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0005 0.0012 -0.0143 0.0148 -0.0064 42. (1.98370) BD ( 1) C 26 - C 27 ( 49.61%) 0.7043* C 26 s( 26.38%)p 2.79( 73.54%)d 0.00( 0.08%) f 0.00( 0.00%) 0.0002 0.5135 0.0084 -0.0023 0.0000 0.0562 0.0040 0.0030 0.0811 0.0192 0.0065 0.8515 0.0079 -0.0067 0.0006 -0.0004 0.0016 0.0011 -0.0039 0.0019 -0.0027 0.0023 0.0268 0.0068 0.0057 0.0001 -0.0018 -0.0008 -0.0013 -0.0026 0.0023 ( 50.39%) 0.7099* C 27 s( 26.58%)p 2.76( 73.33%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0002 0.5155 -0.0086 -0.0031 0.0002 -0.0326 0.0047 0.0004 0.0123 0.0177 0.0089 -0.8553 -0.0082 0.0065 0.0033 -0.0021 0.0048 0.0004 0.0075 -0.0004 -0.0033 0.0022 0.0267 0.0062 -0.0053 -0.0011 -0.0028 -0.0001 -0.0013 0.0033 -0.0013 43. (1.98099) BD ( 1) C 26 - H 31 ( 60.57%) 0.7782* C 26 s( 23.49%)p 3.25( 76.37%)d 0.01( 0.14%) f 0.00( 0.00%) -0.0002 0.4846 -0.0048 0.0051 -0.0002 0.5505 -0.0110 0.0037 0.5611 -0.0094 0.0030 -0.3814 0.0055 -0.0021 0.0263 0.0014 -0.0130 -0.0030 -0.0168 -0.0028 0.0096 -0.0027 -0.0125 0.0001 0.0024 0.0009 -0.0003 -0.0008 -0.0031 -0.0039 0.0024 ( 39.43%) 0.6280* H 31 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 0.0002 -0.0112 -0.0144 0.0095 44. (1.98029) BD ( 1) C 26 - H 32 ( 59.78%) 0.7732* C 26 s( 22.16%)p 3.50( 77.68%)d 0.01( 0.15%) f 0.00( 0.00%) 0.0001 -0.4705 0.0150 0.0008 -0.0002 0.8151 -0.0084 0.0044 -0.2226 -0.0038 -0.0024 0.2506 0.0047 0.0008 0.0061 0.0035 -0.0098 -0.0045 0.0051 0.0005 -0.0324 -0.0001 0.0153 0.0013 -0.0036 -0.0016 0.0004 0.0011 -0.0002 0.0022 -0.0030 ( 40.22%) 0.6342* H 32 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0027 -0.0002 -0.0183 0.0065 -0.0072 45. (1.97941) BD ( 1) C 27 - H 33 ( 60.14%) 0.7755* C 27 s( 22.37%)p 3.46( 77.49%)d 0.01( 0.14%) f 0.00( 0.00%) -0.0001 0.4727 0.0156 -0.0010 0.0001 0.8385 -0.0060 0.0053 -0.0931 0.0082 0.0012 0.2510 0.0020 0.0014 -0.0188 0.0027 0.0132 0.0037 0.0000 -0.0008 0.0250 0.0040 -0.0159 -0.0009 -0.0036 -0.0018 -0.0004 0.0014 -0.0007 0.0039 -0.0014 ( 39.86%) 0.6314* H 33 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0027 0.0003 -0.0195 0.0006 -0.0067 46. (1.97952) BD ( 1) C 27 - H 50 ( 60.66%) 0.7788* C 27 s( 23.42%)p 3.26( 76.44%)d 0.01( 0.14%) f 0.00( 0.00%) -0.0002 0.4839 0.0044 0.0056 -0.0002 -0.2817 0.0077 -0.0022 0.7661 -0.0129 0.0039 0.3128 -0.0042 0.0012 -0.0258 0.0006 -0.0043 -0.0014 0.0176 0.0031 -0.0126 -0.0041 -0.0152 -0.0008 -0.0024 -0.0006 -0.0007 -0.0014 -0.0023 0.0040 -0.0029 ( 39.34%) 0.6272* H 50 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0002 0.0046 -0.0187 -0.0079 47. (1.97814) BD ( 1) C 38 - C 39 ( 50.38%) 0.7098* C 38 s( 34.41%)p 1.90( 65.39%)d 0.01( 0.18%) f 0.00( 0.02%) -0.0001 0.5860 -0.0257 0.0032 0.0000 -0.3124 0.0006 -0.0037 -0.6657 0.0265 0.0036 0.3352 -0.0064 0.0018 0.0222 0.0116 -0.0217 -0.0039 -0.0201 -0.0116 -0.0075 -0.0057 -0.0083 -0.0026 -0.0093 -0.0008 0.0028 -0.0040 0.0089 0.0057 0.0045 ( 49.62%) 0.7044* C 39 s( 36.27%)p 1.76( 63.68%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 0.6022 0.0061 0.0044 -0.0002 0.3429 0.0191 -0.0021 0.6300 0.0071 0.0000 -0.3488 -0.0132 -0.0008 0.0070 0.0075 -0.0047 -0.0045 -0.0083 -0.0089 -0.0080 -0.0073 -0.0045 -0.0047 0.0052 0.0015 -0.0013 0.0019 -0.0074 -0.0032 0.0006 48. (1.66492) BD ( 2) C 38 - C 39 ( 52.25%) 0.7229* C 38 s( 0.02%)p99.99( 99.93%)d 1.53( 0.03%) f 1.49( 0.02%) 0.0001 0.0112 0.0057 0.0025 -0.0002 0.5581 -0.0060 0.0089 0.1576 -0.0019 0.0025 0.8140 -0.0130 0.0127 -0.0016 -0.0051 0.0004 -0.0051 -0.0004 -0.0042 0.0013 -0.0058 -0.0012 0.0120 -0.0024 -0.0125 -0.0031 -0.0068 -0.0045 -0.0009 -0.0024 ( 47.75%) 0.6910* C 39 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0005 -0.0029 0.0000 -0.0001 0.5449 -0.0020 0.0082 0.1594 -0.0036 0.0026 0.8227 -0.0066 0.0149 0.0051 0.0058 -0.0028 -0.0005 0.0089 0.0079 -0.0036 -0.0001 0.0016 -0.0052 -0.0016 -0.0115 -0.0042 -0.0054 -0.0031 -0.0012 -0.0008 49. (1.97843) BD ( 1) C 38 - C 40 ( 50.38%) 0.7098* C 38 s( 34.39%)p 1.90( 65.41%)d 0.01( 0.18%) f 0.00( 0.02%) 0.0000 0.5859 -0.0253 0.0019 0.0000 -0.3480 0.0028 -0.0035 0.7239 -0.0272 -0.0040 0.0905 0.0015 0.0021 -0.0284 -0.0131 -0.0140 0.0003 0.0074 0.0062 -0.0086 -0.0078 -0.0170 -0.0078 -0.0032 0.0033 -0.0089 0.0023 -0.0048 0.0093 -0.0037 ( 49.62%) 0.7044* C 40 s( 36.24%)p 1.76( 63.70%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 0.6020 0.0054 0.0044 -0.0003 0.3777 0.0194 -0.0027 -0.6929 -0.0098 0.0005 -0.1171 -0.0101 -0.0008 -0.0096 -0.0093 -0.0026 -0.0017 0.0010 0.0022 -0.0088 -0.0082 -0.0078 -0.0081 0.0019 -0.0024 0.0049 -0.0004 0.0049 -0.0060 -0.0011 50. (1.98312) BD ( 1) C 39 - C 41 ( 49.95%) 0.7068* C 39 s( 35.67%)p 1.80( 64.19%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5971 0.0114 0.0017 0.0003 -0.6699 -0.0126 0.0043 0.0370 -0.0227 -0.0025 0.4369 0.0131 -0.0015 -0.0135 0.0001 -0.0219 -0.0086 0.0095 0.0004 0.0201 0.0073 -0.0029 0.0004 -0.0073 -0.0028 -0.0003 0.0070 0.0018 -0.0021 0.0005 ( 50.05%) 0.7075* C 41 s( 35.96%)p 1.78( 63.91%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5997 0.0048 0.0020 -0.0004 0.6696 0.0200 -0.0067 -0.0825 -0.0276 -0.0003 -0.4274 -0.0078 0.0042 0.0046 -0.0034 -0.0274 -0.0053 -0.0045 0.0026 0.0161 0.0058 -0.0029 -0.0003 0.0072 0.0019 0.0006 -0.0070 0.0011 0.0016 -0.0025 51. (1.97901) BD ( 1) C 39 - H 42 ( 60.91%) 0.7805* C 39 s( 28.03%)p 2.57( 71.90%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0003 -0.5292 0.0144 0.0059 0.0000 -0.3669 0.0099 0.0059 0.7581 -0.0140 -0.0121 0.0958 -0.0045 -0.0016 0.0166 0.0066 0.0046 -0.0024 -0.0042 -0.0022 0.0119 0.0053 0.0116 0.0038 -0.0023 0.0022 -0.0058 0.0016 -0.0036 0.0062 -0.0017 ( 39.09%) 0.6252* H 42 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0006 -0.0015 0.0073 -0.0147 -0.0014 52. (1.98301) BD ( 1) C 40 - C 43 ( 49.95%) 0.7067* C 40 s( 35.82%)p 1.79( 64.03%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5984 0.0114 0.0023 0.0003 -0.6708 -0.0140 0.0042 0.0808 0.0251 0.0021 0.4277 0.0052 -0.0020 0.0074 -0.0024 -0.0256 -0.0082 -0.0038 0.0019 0.0217 0.0070 0.0013 -0.0001 -0.0066 -0.0015 -0.0019 0.0075 -0.0029 -0.0012 0.0022 ( 50.05%) 0.7075* C 43 s( 36.04%)p 1.77( 63.83%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6003 0.0052 0.0020 -0.0004 0.6681 0.0189 -0.0066 -0.0345 0.0242 0.0014 -0.4352 -0.0172 0.0038 -0.0121 0.0021 -0.0248 -0.0061 0.0058 -0.0007 0.0150 0.0061 -0.0063 0.0008 0.0068 0.0022 0.0016 -0.0078 0.0001 0.0017 -0.0004 53. (1.66010) BD ( 2) C 40 - C 43 ( 49.33%) 0.7024* C 40 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0001 -0.0016 0.0006 -0.0002 0.5439 -0.0089 0.0110 0.1571 -0.0032 0.0050 0.8236 -0.0139 0.0177 -0.0053 -0.0030 -0.0027 -0.0037 -0.0056 -0.0014 -0.0016 -0.0043 0.0081 0.0086 -0.0032 -0.0109 -0.0017 -0.0060 -0.0051 -0.0009 -0.0028 ( 50.67%) 0.7118* C 43 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0001 -0.0001 -0.0002 0.0000 0.5444 -0.0092 0.0109 0.1574 -0.0031 0.0033 0.8232 -0.0130 0.0156 -0.0047 -0.0005 0.0057 0.0032 -0.0093 -0.0033 0.0059 0.0044 -0.0049 -0.0055 -0.0012 -0.0121 -0.0046 -0.0058 -0.0032 -0.0014 -0.0004 54. (1.97914) BD ( 1) C 40 - H 44 ( 60.65%) 0.7788* C 40 s( 27.89%)p 2.58( 72.03%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0003 0.5279 -0.0140 -0.0065 0.0000 0.3306 -0.0096 -0.0049 0.6979 -0.0124 -0.0112 -0.3514 0.0081 0.0065 0.0130 0.0066 -0.0090 0.0000 -0.0139 -0.0059 -0.0103 -0.0045 -0.0061 -0.0011 0.0060 0.0008 -0.0018 0.0022 -0.0061 -0.0037 -0.0022 ( 39.35%) 0.6273* H 44 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0015 -0.0063 -0.0135 0.0068 55. (1.98353) BD ( 1) C 41 - C 45 ( 49.98%) 0.7070* C 41 s( 35.52%)p 1.81( 64.33%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5959 0.0074 0.0015 -0.0001 -0.3746 -0.0285 0.0037 0.6996 0.0089 -0.0036 0.1109 0.0171 -0.0014 -0.0175 -0.0065 0.0002 -0.0013 0.0005 0.0034 -0.0264 -0.0005 -0.0183 -0.0021 -0.0030 0.0027 -0.0062 0.0019 -0.0059 0.0066 0.0001 ( 50.02%) 0.7072* C 45 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5977 0.0057 0.0017 -0.0002 0.3337 -0.0084 -0.0019 -0.7225 -0.0326 0.0056 -0.0830 0.0119 0.0001 -0.0223 -0.0067 -0.0099 0.0010 0.0074 0.0016 -0.0080 -0.0071 -0.0141 -0.0049 0.0020 -0.0017 0.0067 -0.0022 0.0024 -0.0060 0.0038 56. (1.65901) BD ( 2) C 41 - C 45 ( 50.32%) 0.7094* C 41 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0004 -0.0001 -0.0003 0.0000 0.5445 -0.0102 0.0102 0.1609 -0.0031 0.0028 0.8225 -0.0155 0.0149 0.0075 0.0047 0.0002 -0.0018 0.0102 0.0071 -0.0007 -0.0023 -0.0065 -0.0007 -0.0020 -0.0121 -0.0019 -0.0055 -0.0044 -0.0002 -0.0021 ( 49.68%) 0.7048* C 45 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0006 0.0001 0.0000 0.0000 0.5453 -0.0104 0.0100 0.1579 -0.0032 0.0032 0.8225 -0.0161 0.0147 -0.0002 -0.0029 0.0058 0.0037 -0.0039 -0.0065 0.0073 0.0045 -0.0098 -0.0041 -0.0028 -0.0103 -0.0043 -0.0068 -0.0036 -0.0024 -0.0014 57. (1.97768) BD ( 1) C 41 - H 46 ( 60.85%) 0.7800* C 41 s( 28.47%)p 2.51( 71.44%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5335 0.0095 0.0035 -0.0005 0.3346 -0.0085 -0.0034 0.6894 -0.0156 -0.0057 -0.3561 0.0088 0.0031 -0.0169 -0.0048 -0.0049 0.0035 0.0132 0.0049 0.0110 0.0025 -0.0006 0.0018 0.0082 0.0028 -0.0042 0.0004 -0.0082 -0.0006 -0.0035 ( 39.15%) 0.6257* H 46 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 -0.0084 -0.0180 0.0092 58. (1.98337) BD ( 1) C 43 - C 45 ( 50.01%) 0.7071* C 43 s( 35.46%)p 1.82( 64.39%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5954 0.0071 0.0014 -0.0001 -0.3400 -0.0281 0.0035 -0.6379 -0.0038 0.0032 0.3467 0.0193 -0.0025 0.0139 0.0057 -0.0047 -0.0032 -0.0193 -0.0042 -0.0245 0.0003 -0.0121 0.0003 -0.0068 -0.0017 0.0018 -0.0015 0.0084 0.0033 0.0007 ( 49.99%) 0.7071* C 45 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5971 0.0056 0.0015 -0.0003 0.2983 -0.0102 -0.0016 0.6675 0.0341 -0.0055 -0.3263 0.0002 0.0021 0.0169 0.0060 -0.0161 -0.0010 -0.0170 -0.0064 -0.0057 -0.0063 -0.0065 -0.0024 0.0065 0.0006 -0.0026 0.0028 -0.0047 -0.0038 -0.0043 59. (1.97765) BD ( 1) C 43 - H 47 ( 60.82%) 0.7798* C 43 s( 28.45%)p 2.51( 71.46%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5333 -0.0096 -0.0034 0.0006 -0.3727 0.0092 0.0039 0.7515 -0.0174 -0.0062 0.1027 -0.0029 -0.0011 -0.0155 -0.0061 0.0102 -0.0018 0.0074 0.0019 -0.0131 -0.0031 -0.0059 -0.0039 -0.0025 0.0020 -0.0078 0.0054 -0.0071 0.0045 -0.0020 ( 39.18%) 0.6260* H 47 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 0.0094 -0.0196 -0.0025 60. (1.97824) BD ( 1) C 45 - H 48 ( 60.81%) 0.7798* C 45 s( 28.56%)p 2.50( 71.35%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5343 0.0089 0.0032 -0.0005 0.7075 -0.0162 -0.0059 -0.0622 0.0015 0.0005 -0.4568 0.0106 0.0037 0.0008 0.0010 0.0104 0.0072 -0.0053 -0.0007 -0.0202 -0.0058 -0.0060 0.0004 0.0102 0.0017 0.0026 -0.0072 -0.0003 -0.0020 -0.0017 ( 39.19%) 0.6260* H 48 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0004 -0.0011 -0.0182 0.0016 0.0117 61. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99838) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99976) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99972) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99905) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (1.99912) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. (1.99922) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (1.99922) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (1.99922) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. (1.99979) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (2.00000) CR ( 1)Si 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. (1.99802) CR ( 2)Si 9 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (1.99971) CR ( 3)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. (1.99959) CR ( 4)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. (1.99975) CR ( 5)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. (1.99943) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. (1.99945) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (1.99914) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. (1.99921) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. (1.99918) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. (1.99922) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. (1.99922) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. (1.99922) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. (1.99948) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. (1.99947) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (1.99912) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. (1.99919) CR ( 1) C 39 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. (1.99919) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. (1.99922) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. (1.99922) CR ( 1) C 43 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. (1.99923) CR ( 1) C 45 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. (1.95445) LP ( 1) O 8 s( 21.45%)p 3.66( 78.45%)d 0.00( 0.09%) f 0.00( 0.00%) 0.0000 0.4622 -0.0303 -0.0019 -0.0003 0.1963 0.0011 0.0010 0.3499 0.0004 0.0007 -0.7896 0.0038 -0.0026 -0.0029 0.0006 0.0063 0.0001 0.0215 -0.0016 0.0037 -0.0003 -0.0196 0.0018 0.0003 -0.0030 -0.0029 0.0019 -0.0029 -0.0016 0.0006 95. (1.88503) LP ( 2) O 8 s( 1.02%)p97.42( 98.90%)d 0.07( 0.08%) f 0.01( 0.01%) 0.0000 0.1007 -0.0033 0.0001 -0.0001 -0.8380 0.0055 -0.0013 0.5286 -0.0076 0.0000 0.0850 0.0007 0.0002 0.0116 -0.0009 -0.0193 0.0007 0.0126 -0.0005 0.0080 -0.0012 0.0046 -0.0004 0.0006 0.0003 0.0015 -0.0051 -0.0006 -0.0010 -0.0089 96. (1.70123) LP ( 3) O 8 s( 36.46%)p 1.74( 63.46%)d 0.00( 0.08%) f 0.00( 0.01%) -0.0004 0.6036 0.0154 -0.0011 0.0001 -0.3748 -0.0089 0.0006 -0.7009 -0.0120 0.0045 -0.0512 0.0002 -0.0026 0.0183 0.0007 -0.0035 -0.0014 -0.0104 -0.0013 -0.0139 -0.0007 -0.0108 -0.0022 0.0029 0.0027 0.0030 0.0014 -0.0023 0.0056 -0.0002 97. (1.62231) LP ( 4) O 8 s( 41.16%)p 1.43( 58.79%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0004 0.6414 0.0117 0.0027 0.0001 0.3430 0.0015 0.0006 0.3247 0.0033 0.0028 0.6039 -0.0012 -0.0034 0.0041 0.0013 0.0138 0.0028 0.0059 0.0038 -0.0008 0.0007 0.0158 0.0015 -0.0034 0.0025 0.0028 -0.0018 0.0058 -0.0012 0.0012 98. (0.31265) LP*( 1)Si 9 s( 13.03%)p 6.59( 85.82%)d 0.08( 1.09%) f 0.00( 0.05%) 0.0000 0.0000 0.3602 0.0225 -0.0066 0.0000 0.4711 0.0062 0.0087 0.0009 0.0000 0.7966 0.0189 0.0099 0.0035 0.0000 0.0228 -0.0163 -0.0190 -0.0008 0.0698 -0.0284 -0.0036 0.0130 -0.0016 0.0140 -0.0381 0.0266 -0.0492 0.0162 -0.0163 -0.0056 0.0048 0.0064 -0.0126 0.0000 -0.0045 99. (0.06230) RY*( 1) P 1 s( 1.42%)p 5.86( 8.34%)d62.76( 89.29%) f 0.66( 0.94%) 0.0000 0.0000 0.1126 0.0390 0.0043 0.0000 -0.1391 -0.1072 -0.0382 -0.0121 0.0000 -0.1125 -0.0634 0.0178 -0.0096 0.0000 -0.1785 0.0419 0.0155 0.0053 -0.1803 -0.0027 0.5802 -0.0318 0.7189 -0.0284 -0.0706 -0.0013 0.0071 -0.0081 0.0484 0.0073 0.0084 0.0359 -0.0690 -0.0150 0.0261 100. (0.01046) RY*( 2) P 1 s( 0.49%)p11.50( 5.58%)d99.99( 88.77%) f10.66( 5.17%) 0.0000 0.0000 -0.0024 0.0692 -0.0073 0.0000 0.0537 -0.0602 -0.1510 -0.0281 0.0000 -0.0487 0.1303 0.0456 0.0344 0.0000 -0.0026 -0.0548 -0.0028 0.0075 0.0339 -0.0707 -0.5524 -0.0130 0.3775 -0.0182 -0.6208 -0.0060 0.2190 0.0063 -0.0098 0.0318 -0.0925 0.1923 0.0236 0.0277 0.0610 101. (0.00698) RY*( 3) P 1 s( 1.30%)p 9.88( 12.88%)d62.76( 81.80%) f 3.08( 4.02%) 0.0000 0.0000 0.0027 0.1134 0.0127 0.0000 0.0097 -0.0291 -0.0135 0.0001 0.0000 -0.0034 0.0513 -0.0209 0.0010 0.0000 0.0006 0.2021 -0.2887 -0.0194 0.4516 0.1077 -0.0218 0.0077 0.1000 -0.0102 -0.1537 -0.0209 -0.7385 -0.1498 0.0603 0.1073 0.1022 0.0354 -0.0525 0.1027 0.0030 102. (0.00497) RY*( 4) P 1 s( 8.43%)p 4.87( 41.03%)d 5.88( 49.58%) f 0.11( 0.96%) 0.0000 0.0000 -0.0149 0.2899 -0.0035 0.0000 0.0649 -0.1150 0.0201 -0.0058 0.0000 0.0162 0.0072 -0.0415 0.0070 0.0000 0.0490 -0.6205 -0.0548 -0.0006 0.5606 0.0165 0.0263 -0.0365 0.1880 0.0237 0.2867 0.0710 0.2212 -0.0846 -0.0029 0.0022 0.0058 0.0033 0.0524 -0.0229 -0.0790 103. (0.00414) RY*( 5) P 1 s( 3.43%)p14.28( 48.93%)d13.74( 47.09%) f 0.16( 0.55%) 0.0000 0.0000 -0.0112 0.1780 0.0498 0.0000 -0.0257 -0.2001 -0.0088 0.0169 0.0000 0.0072 0.1422 -0.2480 0.0049 0.0000 -0.0018 -0.5802 -0.1684 0.0371 -0.4569 -0.0090 0.1405 0.0174 -0.2393 -0.0033 -0.3053 -0.0710 -0.2938 0.0143 0.0331 -0.0126 0.0451 -0.0027 0.0416 -0.0163 -0.0144 104. (0.00402) RY*( 6) P 1 s( 2.47%)p18.66( 46.11%)d20.62( 50.97%) f 0.18( 0.45%) 0.0000 0.0000 -0.0005 0.1563 0.0166 0.0000 0.0270 -0.1870 0.1632 -0.0120 0.0000 0.0038 0.5193 -0.1771 -0.0080 0.0000 0.0276 0.2733 0.1453 -0.0299 0.3034 -0.0463 0.3922 0.0499 -0.2565 -0.0711 -0.3273 -0.0517 0.2796 0.0191 0.0169 -0.0441 -0.0120 -0.0331 0.0132 0.0023 -0.0287 105. (0.00191) RY*( 7) P 1 s( 4.48%)p18.11( 81.03%)d 2.10( 9.39%) f 1.14( 5.10%) 0.0000 0.0000 -0.0086 0.2108 -0.0157 0.0000 -0.0038 -0.6357 0.0038 0.0152 0.0000 -0.0176 -0.5610 0.1742 0.0062 0.0000 0.0230 0.1670 -0.1761 -0.0325 0.0141 -0.0157 0.0095 0.0207 -0.1927 -0.0470 -0.1047 -0.0805 0.1900 0.0083 0.1015 0.1166 0.1287 -0.0112 -0.0636 0.0796 0.0094 106. (0.00097) RY*( 8) P 1 s( 22.95%)p 2.48( 56.87%)d 0.82( 18.72%) f 0.06( 1.47%) 0.0000 0.0000 0.0040 0.4755 -0.0578 0.0000 -0.0052 0.5981 -0.1012 -0.0060 0.0000 0.0104 -0.2665 0.3525 -0.0095 0.0000 0.0168 -0.0331 -0.0604 0.0123 0.0473 -0.0362 0.2364 -0.0163 -0.1675 0.0085 -0.3011 -0.0667 0.0606 0.0252 -0.0144 -0.0352 -0.0443 -0.0515 0.0644 -0.0651 0.0145 107. (0.00078) RY*( 9) P 1 s( 7.70%)p 8.99( 69.22%)d 1.70( 13.06%) f 1.30( 10.02%) 0.0000 0.0000 -0.0036 0.2580 -0.1022 0.0000 0.0007 -0.2482 -0.4091 0.1010 0.0000 0.0106 0.4125 0.5243 -0.0453 0.0000 -0.0024 0.0563 0.0507 0.0116 -0.1528 0.0267 0.0112 -0.0362 -0.0692 0.0591 0.2692 0.1135 -0.1057 0.0167 -0.0321 0.0353 -0.2087 0.1988 0.0537 0.0988 0.0469 108. (0.00041) RY*(10) P 1 s( 20.35%)p 2.21( 45.01%)d 1.28( 26.00%) f 0.42( 8.64%) 0.0000 0.0000 0.0004 0.4488 0.0462 0.0000 -0.0079 -0.0688 0.6428 -0.0324 0.0000 -0.0020 0.0452 0.0635 0.0173 0.0000 -0.0101 0.1280 0.0904 -0.0017 -0.1551 -0.1648 -0.2238 0.0124 0.1576 -0.0242 0.1287 0.1799 -0.1713 0.2343 0.0561 -0.0601 -0.1565 -0.1048 0.1060 -0.1756 -0.0455 109. (0.00034) RY*(11) P 1 s( 10.12%)p 6.45( 65.21%)d 1.15( 11.64%) f 1.29( 13.04%) 0.0000 0.0000 -0.0020 0.3146 0.0464 0.0000 -0.0074 -0.0222 -0.1746 0.0006 0.0000 -0.0006 -0.1942 -0.3024 0.0209 0.0000 0.0092 0.0072 0.6962 -0.0814 0.0038 0.0641 -0.0693 0.1406 0.0003 -0.0615 0.0536 -0.1925 -0.1683 -0.1252 -0.1085 0.0189 -0.1305 0.0170 -0.1827 0.1821 0.1854 110. (0.00030) RY*(12) P 1 s( 7.50%)p 7.27( 54.51%)d 1.35( 10.10%) f 3.72( 27.88%) 0.0000 0.0000 0.0063 0.2676 -0.0577 0.0000 -0.0003 0.0442 -0.5029 0.0600 0.0000 -0.0050 0.0265 -0.4418 -0.0395 0.0000 0.0040 0.2232 -0.1976 0.0170 -0.0464 -0.0591 -0.1136 -0.0012 0.0640 -0.0706 0.1459 0.0717 0.0719 0.2045 0.2938 -0.0009 -0.0137 -0.3041 0.0373 -0.2440 -0.1973 111. (0.00021) RY*(13) P 1 s( 9.29%)p 2.05( 19.02%)d 3.29( 30.54%) f 4.43( 41.15%) 0.0000 0.0000 0.0031 0.3040 0.0207 0.0000 -0.0120 0.1722 0.1416 -0.0350 0.0000 0.0060 0.0726 -0.2352 0.0388 0.0000 -0.0033 0.1733 -0.2168 0.0026 -0.2242 0.3137 -0.0607 0.0678 0.0323 0.1094 0.1679 -0.0477 0.2161 -0.2413 -0.0686 0.1635 0.2362 0.4382 0.0713 0.2834 -0.2164 112. (0.00011) RY*(14) P 1 s( 1.23%)p 4.90( 6.02%)d16.68( 20.47%) f58.93( 72.29%) 0.0000 0.0000 -0.0004 0.0942 -0.0582 0.0000 0.0018 -0.0717 -0.0378 0.0050 0.0000 -0.0033 -0.0061 -0.1067 -0.0119 0.0000 -0.0015 0.0884 -0.1737 0.0630 -0.0628 0.1160 -0.0037 -0.0597 0.0135 -0.0924 -0.0319 0.3034 0.0535 -0.2812 -0.7195 0.1153 -0.0651 -0.3192 0.0436 -0.1750 0.2307 113. (0.00007) RY*(15) P 1 s( 5.40%)p 1.31( 7.10%)d 7.29( 39.36%) f 8.91( 48.14%) 114. (0.00006) RY*(16) P 1 s( 0.12%)p81.71( 9.95%)d99.99( 15.79%) f99.99( 74.13%) 115. (0.00006) RY*(17) P 1 s( 1.28%)p12.86( 16.48%)d17.53( 22.47%) f46.63( 59.77%) 116. (0.00004) RY*(18) P 1 s( 10.40%)p 0.64( 6.69%)d 2.86( 29.71%) f 5.11( 53.20%) 117. (0.00003) RY*(19) P 1 s( 2.81%)p 1.52( 4.27%)d21.70( 61.03%) f11.34( 31.89%) 118. (0.00001) RY*(20) P 1 s( 0.37%)p 9.60( 3.51%)d97.05( 35.46%) f99.99( 60.66%) 119. (0.00001) RY*(21) P 1 s( 75.71%)p 0.04( 2.66%)d 0.03( 2.13%) f 0.26( 19.49%) 120. (0.00001) RY*(22) P 1 s( 0.96%)p 3.10( 2.96%)d62.42( 59.64%) f38.14( 36.44%) 121. (0.00001) RY*(23) P 1 s( 0.36%)p99.99( 95.78%)d 2.46( 0.89%) f 8.21( 2.96%) 122. (0.00001) RY*(24) P 1 s( 0.35%)p 8.67( 3.04%)d66.40( 23.26%) f99.99( 73.35%) 123. (0.00001) RY*(25) P 1 s( 1.14%)p 1.46( 1.65%)d66.73( 75.81%) f18.84( 21.40%) 124. (0.00002) RY*(26) P 1 s( 0.72%)p 7.04( 5.06%)d99.83( 71.73%) f31.30( 22.49%) 125. (0.00000) RY*(27) P 1 s( 0.08%)p99.99( 93.01%)d56.78( 4.46%) f31.14( 2.45%) 126. (0.00001) RY*(28) P 1 s( 0.43%)p99.99( 95.63%)d 4.90( 2.11%) f 4.26( 1.83%) 127. (0.00722) RY*( 1) C 2 s( 0.93%)p99.99( 94.20%)d 5.04( 4.67%) f 0.22( 0.21%) 0.0000 -0.0230 0.0755 0.0550 0.0033 0.0194 -0.6941 -0.0213 -0.0161 0.6427 0.0347 0.0124 -0.2111 -0.0101 -0.0548 -0.0849 -0.0356 0.0830 0.0578 -0.0718 -0.0054 0.0338 0.0777 -0.1124 0.0285 0.0233 -0.0173 -0.0064 0.0112 -0.0035 -0.0154 128. (0.00486) RY*( 2) C 2 s( 59.99%)p 0.59( 35.18%)d 0.08( 4.64%) f 0.00( 0.19%) 0.0000 0.0091 0.7600 0.1490 -0.0033 0.0015 0.3413 -0.0590 -0.0104 0.3885 0.0490 0.0100 0.2791 -0.0201 -0.0569 0.0718 0.0591 -0.0306 0.0030 0.0218 -0.1413 0.0192 -0.0760 0.0839 0.0146 -0.0007 0.0000 -0.0197 0.0137 0.0095 0.0312 129. (0.00230) RY*( 3) C 2 s( 19.32%)p 3.15( 60.79%)d 1.02( 19.63%) f 0.01( 0.26%) 0.0000 -0.0003 0.4313 0.0844 0.0015 0.0041 -0.5031 -0.0756 -0.0078 -0.4907 -0.0863 0.0060 0.3154 0.0365 0.0783 -0.0310 0.0541 0.0676 -0.0361 -0.0159 0.3855 -0.1593 0.0725 0.0296 0.0321 -0.0134 -0.0267 0.0051 0.0176 -0.0147 0.0118 130. (0.00173) RY*( 4) C 2 s( 15.09%)p 5.24( 78.99%)d 0.35( 5.31%) f 0.04( 0.61%) 0.0000 0.0045 0.3659 0.1299 0.0070 0.0098 0.1325 -0.0562 -0.0133 -0.1954 0.0545 -0.0275 -0.8523 0.0252 0.1095 -0.0494 0.0458 -0.0488 0.0316 0.0555 0.1394 -0.0486 0.0570 -0.0714 -0.0002 0.0356 -0.0115 0.0071 -0.0436 0.0090 0.0514 131. (0.00133) RY*( 5) C 2 s( 22.67%)p 0.26( 5.89%)d 3.10( 70.26%) f 0.05( 1.18%) 0.0000 0.0054 -0.1357 0.4563 0.0055 -0.0153 0.0996 0.0939 0.0004 0.1639 0.0220 -0.0210 0.0920 -0.0609 0.4453 -0.1093 0.0088 0.0568 -0.5432 0.2927 0.1721 0.0321 0.2570 -0.1077 -0.0173 0.0406 0.0387 0.0624 0.0372 -0.0277 -0.0478 132. (0.00108) RY*( 6) C 2 s( 13.82%)p 0.33( 4.52%)d 5.79( 80.05%) f 0.12( 1.61%) 0.0000 0.0144 -0.0457 0.3685 -0.0109 -0.0260 0.0367 -0.1245 0.0161 -0.1111 -0.0312 -0.0060 0.1116 -0.0397 0.3104 -0.1482 -0.0194 0.0093 0.5774 -0.2296 -0.3028 0.1137 0.4186 -0.1258 0.0728 0.0258 -0.0803 -0.0326 0.0144 0.0399 0.0291 133. (0.00061) RY*( 7) C 2 s( 36.58%)p 0.15( 5.48%)d 1.54( 56.29%) f 0.05( 1.65%) 0.0000 -0.0011 -0.1568 0.5836 -0.0247 -0.0042 -0.1325 -0.0958 -0.0005 -0.0224 -0.1424 0.0046 -0.0335 -0.0786 0.0082 0.1054 0.2825 -0.2380 0.0989 0.0012 -0.0628 -0.0593 -0.6168 0.1325 -0.0994 -0.0754 -0.0023 -0.0058 -0.0275 0.0026 -0.0109 134. (0.00049) RY*( 8) C 2 s( 1.03%)p 8.89( 9.16%)d85.70( 88.29%) f 1.47( 1.52%) 0.0000 0.0011 0.0728 -0.0707 0.0007 0.0016 -0.1952 -0.0747 -0.0098 -0.2082 -0.0177 -0.0169 -0.0522 0.0343 -0.0945 -0.0137 0.4202 0.2329 -0.2353 0.3293 -0.6823 -0.0064 0.1164 0.0084 0.0352 -0.0587 -0.0351 0.0397 -0.0483 0.0466 -0.0562 135. (0.00040) RY*( 9) C 2 s( 1.08%)p 2.39( 2.59%)d86.73( 93.68%) f 2.45( 2.65%) 0.0000 -0.0049 -0.0585 0.0851 -0.0106 -0.0100 0.0858 0.0979 -0.0014 0.0609 0.0210 0.0162 0.0433 -0.0503 -0.1452 -0.0389 -0.0683 0.4251 0.4384 0.6439 0.1862 -0.2395 -0.0976 -0.1433 -0.0180 0.0185 -0.0922 -0.1312 0.0067 -0.0026 -0.0081 136. (0.00035) RY*(10) C 2 s( 3.63%)p 6.42( 23.31%)d19.89( 72.17%) f 0.24( 0.89%) 0.0000 0.0139 -0.0121 0.1894 -0.0088 -0.0062 -0.0066 -0.2108 0.0047 -0.0462 -0.0020 -0.0060 -0.0605 0.4274 0.0979 0.1268 -0.5241 0.5012 -0.1348 -0.1505 -0.1776 -0.0556 -0.1960 0.2372 0.0389 -0.0093 0.0179 0.0338 -0.0213 0.0294 0.0671 137. (0.00026) RY*(11) C 2 s( 4.01%)p 5.67( 22.76%)d16.96( 68.09%) f 1.28( 5.14%) 0.0000 0.0046 0.1326 0.1488 -0.0194 -0.0161 -0.1069 0.1923 -0.0001 -0.2114 -0.0822 0.0207 -0.0094 -0.3563 -0.2533 -0.1498 -0.5878 -0.2003 -0.1192 0.1216 -0.2760 0.1569 -0.1172 -0.2553 -0.0429 0.0643 -0.0145 0.0451 0.1994 -0.0275 -0.0519 138. (0.00019) RY*(12) C 2 s( 14.77%)p 0.53( 7.83%)d 4.99( 73.63%) f 0.26( 3.78%) 0.0000 -0.0275 -0.0879 0.3728 0.0129 -0.0083 0.1047 0.1010 -0.0071 -0.0395 0.0699 -0.0202 -0.0559 -0.2168 -0.6137 0.0761 0.1487 0.2890 -0.1175 -0.3110 0.1310 -0.0721 0.2933 0.1715 0.1311 0.0697 -0.0028 -0.0068 0.0715 -0.0546 -0.0873 139. (0.00014) RY*(13) C 2 s( 2.07%)p22.90( 47.40%)d20.52( 42.47%) f 3.89( 8.05%) 0.0000 -0.0149 -0.0790 0.1106 0.0448 0.0002 0.0829 -0.4741 0.0080 0.0469 -0.2144 0.0066 0.0662 0.4356 -0.3905 -0.2120 -0.0298 -0.2957 -0.1047 0.1140 0.0658 -0.0977 0.1518 -0.2794 -0.0847 0.1518 -0.1714 0.0152 -0.1101 0.0427 0.0823 140. (0.00009) RY*(14) C 2 s( 1.82%)p36.35( 66.34%)d13.92( 25.40%) f 3.53( 6.44%) 141. (0.00007) RY*(15) C 2 s( 0.99%)p14.06( 13.96%)d75.88( 75.34%) f 9.77( 9.70%) 142. (0.00005) RY*(16) C 2 s( 0.22%)p99.99( 37.28%)d99.99( 54.61%) f35.46( 7.88%) 143. (0.00005) RY*(17) C 2 s( 1.85%)p18.50( 34.31%)d16.94( 31.40%) f17.50( 32.44%) 144. (0.00002) RY*(18) C 2 s( 0.90%)p16.30( 14.66%)d46.75( 42.03%) f47.16( 42.40%) 145. (0.00000) RY*(19) C 2 s( 97.15%)p 0.01( 1.35%)d 0.01( 0.95%) f 0.01( 0.55%) 146. (0.00001) RY*(20) C 2 s( 0.17%)p 3.46( 0.59%)d54.90( 9.30%) f99.99( 89.95%) 147. (0.00001) RY*(21) C 2 s( 0.82%)p16.72( 13.64%)d27.04( 22.06%) f77.80( 63.48%) 148. (0.00001) RY*(22) C 2 s( 0.37%)p12.45( 4.61%)d28.25( 10.46%) f99.99( 84.56%) 149. (0.00000) RY*(23) C 2 s( 0.05%)p17.90( 0.97%)d99.99( 7.01%) f99.99( 91.97%) 150. (0.00001) RY*(24) C 2 s( 0.31%)p20.48( 6.45%)d19.05( 6.00%) f99.99( 87.24%) 151. (0.00001) RY*(25) C 2 s( 0.03%)p41.50( 1.40%)d99.99( 5.78%) f99.99( 92.79%) 152. (0.00001) RY*(26) C 2 s( 0.40%)p17.00( 6.80%)d75.07( 30.02%) f99.99( 62.79%) 153. (0.00647) RY*( 1) C 3 s( 1.22%)p69.47( 84.41%)d11.79( 14.33%) f 0.03( 0.04%) 0.0000 0.0047 0.1086 0.0180 -0.0035 0.0134 0.6335 0.0192 -0.0109 -0.4008 -0.0162 -0.0107 -0.5291 -0.0347 0.0744 -0.0379 0.1588 -0.2429 -0.1096 0.1663 0.0214 -0.0147 0.1058 -0.0247 -0.0144 -0.0052 0.0074 -0.0060 0.0059 0.0020 0.0068 154. (0.00207) RY*( 2) C 3 s( 1.02%)p86.44( 88.35%)d10.18( 10.41%) f 0.21( 0.22%) 0.0000 0.0001 0.0901 0.0450 0.0089 0.0108 -0.2350 -0.1081 -0.0053 0.5421 -0.0154 0.0184 -0.7081 -0.1437 -0.1342 -0.0074 -0.0471 -0.0153 -0.1028 0.0032 0.1346 -0.0595 -0.2182 0.0609 -0.0274 0.0151 -0.0081 -0.0198 0.0090 -0.0130 -0.0220 155. (0.00166) RY*( 3) C 3 s( 1.07%)p78.58( 83.80%)d13.77( 14.68%) f 0.43( 0.46%) 0.0000 -0.0022 0.0986 -0.0306 -0.0009 -0.0060 0.6153 -0.0654 0.0093 0.5695 -0.1699 -0.0053 0.3168 0.0381 0.0762 -0.0410 -0.1244 -0.0321 -0.1256 -0.1299 0.2212 -0.1995 0.0184 0.0332 0.0349 -0.0158 -0.0143 -0.0523 -0.0049 -0.0108 -0.0032 156. (0.00108) RY*( 4) C 3 s( 47.70%)p 0.03( 1.57%)d 1.02( 48.65%) f 0.04( 2.08%) 0.0000 0.0063 0.6869 -0.0709 0.0027 0.0036 -0.0791 -0.0117 -0.0011 0.0023 0.0282 0.0085 -0.0900 -0.0183 0.3395 -0.1177 -0.3673 0.1344 0.2367 -0.0761 -0.1279 0.0420 0.2578 -0.2409 0.0024 0.0737 -0.0479 0.0068 0.0200 0.0305 0.1080 157. (0.00086) RY*( 5) C 3 s( 21.58%)p 0.64( 13.79%)d 2.93( 63.20%) f 0.07( 1.43%) 0.0000 -0.0159 0.4639 -0.0167 -0.0036 -0.0164 0.1463 -0.0199 0.0128 -0.2025 0.0956 -0.0154 0.1330 -0.2184 -0.4950 0.2705 -0.1066 0.1427 0.1507 0.0160 0.1036 0.0402 -0.3748 0.3259 0.0502 -0.0142 0.0344 -0.0125 0.0761 -0.0183 -0.0644 158. (0.00032) RY*( 6) C 3 s( 2.41%)p 0.62( 1.49%)d39.40( 95.13%) f 0.40( 0.97%) 0.0000 0.0003 0.1514 -0.0344 -0.0062 -0.0072 -0.0295 0.0554 -0.0003 0.0169 0.0699 0.0038 -0.0057 0.0751 -0.1835 -0.1185 0.1962 -0.3575 0.0091 -0.5040 -0.5492 -0.4170 -0.0616 0.0622 0.0338 -0.0432 -0.0462 0.0049 -0.0392 0.0475 -0.0277 159. (0.00027) RY*( 7) C 3 s( 17.70%)p 0.46( 8.14%)d 4.01( 70.92%) f 0.18( 3.24%) 0.0000 0.0057 0.4104 0.0861 -0.0328 -0.0167 -0.0782 0.0008 0.0120 0.1771 0.0376 0.0093 0.2045 0.0142 0.0739 -0.0163 0.4997 -0.0852 -0.4331 0.3026 -0.1844 0.3288 -0.1338 -0.0861 -0.0732 -0.0161 -0.0272 -0.0409 -0.1351 0.0484 0.0615 160. (0.00022) RY*( 8) C 3 s( 3.91%)p 6.32( 24.73%)d17.75( 69.46%) f 0.48( 1.89%) 0.0000 0.0036 0.1904 0.0536 -0.0002 -0.0101 -0.2367 -0.0864 0.0056 -0.2687 -0.3243 -0.0012 0.0782 -0.0137 0.2878 -0.1995 0.2385 -0.1179 -0.0103 -0.1336 0.5217 -0.3494 -0.2982 0.0068 -0.0002 0.0835 0.0378 0.0929 -0.0277 -0.0327 0.0085 161. (0.00015) RY*( 9) C 3 s( 5.23%)p 6.47( 33.82%)d10.91( 57.00%) f 0.76( 3.96%) 0.0000 -0.0100 0.2116 -0.0855 0.0081 0.0028 -0.1491 0.2800 -0.0047 0.0583 -0.0788 0.0206 -0.0746 0.4712 -0.2772 0.2248 0.2415 0.0094 0.0188 0.0086 0.3086 -0.0999 0.5170 0.1063 0.0816 -0.1399 0.0488 -0.0780 0.0492 -0.0434 -0.0236 162. (0.00013) RY*(10) C 3 s( 0.54%)p88.11( 47.29%)d87.49( 46.95%) f 9.73( 5.22%) 0.0000 0.0068 -0.0206 0.0659 0.0236 0.0061 0.0815 0.1757 0.0044 0.0447 -0.4368 -0.0011 -0.1226 0.4769 0.2358 0.1678 -0.0267 0.0345 0.2865 -0.0044 -0.2324 0.2541 -0.3974 0.1590 0.1681 0.0146 -0.0557 -0.1088 -0.0640 -0.0018 -0.0688 163. (0.00006) RY*(11) C 3 s( 0.96%)p44.74( 42.87%)d50.71( 48.59%) f 7.91( 7.58%) 164. (0.00006) RY*(12) C 3 s( 50.83%)p 0.12( 6.16%)d 0.46( 23.14%) f 0.39( 19.86%) 165. (0.00006) RY*(13) C 3 s( 0.81%)p19.13( 15.42%)d91.87( 74.08%) f12.02( 9.69%) 166. (0.00003) RY*(14) C 3 s( 11.79%)p 2.40( 28.33%)d 4.87( 57.40%) f 0.21( 2.49%) 167. (0.00003) RY*(15) C 3 s( 6.36%)p 7.82( 49.70%)d 1.72( 10.92%) f 5.20( 33.03%) 168. (0.00001) RY*(16) C 3 s( 17.40%)p 0.23( 4.04%)d 4.31( 74.96%) f 0.21( 3.60%) 169. (0.00001) RY*(17) C 3 s( 1.67%)p 1.60( 2.66%)d55.84( 93.01%) f 1.60( 2.66%) 170. (0.00000) RY*(18) C 3 s( 93.09%)p 0.00( 0.46%)d 0.04( 3.84%) f 0.03( 2.61%) 171. (0.00000) RY*(19) C 3 s( 0.03%)p40.63( 1.12%)d99.99( 98.46%) f14.44( 0.40%) 172. (0.00001) RY*(20) C 3 s( 2.18%)p 3.03( 6.61%)d 1.38( 3.00%) f40.44( 88.21%) 173. (0.00000) RY*(21) C 3 s( 7.15%)p 0.77( 5.47%)d 0.74( 5.27%) f11.49( 82.11%) 174. (0.00000) RY*(22) C 3 s( 1.36%)p17.36( 23.56%)d 3.04( 4.12%) f52.28( 70.97%) 175. (0.00001) RY*(23) C 3 s( 0.04%)p76.65( 2.95%)d61.19( 2.35%) f99.99( 94.66%) 176. (0.00001) RY*(24) C 3 s( 1.96%)p10.44( 20.42%)d 1.09( 2.14%) f38.57( 75.48%) 177. (0.00000) RY*(25) C 3 s( 0.07%)p28.55( 2.09%)d58.90( 4.32%) f99.99( 93.52%) 178. (0.00000) RY*(26) C 3 s( 2.01%)p 0.51( 1.02%)d 1.70( 3.41%) f46.57( 93.57%) 179. (0.00676) RY*( 1) C 4 s( 1.76%)p48.71( 85.66%)d 7.11( 12.50%) f 0.04( 0.07%) 0.0000 0.0045 0.1252 0.0432 -0.0053 0.0099 0.3014 -0.0173 -0.0057 -0.1450 0.0262 0.0179 0.8618 0.0256 -0.0530 0.1109 -0.1582 0.1279 0.1098 -0.0806 -0.0023 -0.0239 -0.0853 0.2053 0.0024 -0.0105 0.0137 0.0044 -0.0068 0.0040 0.0190 180. (0.00217) RY*( 2) C 4 s( 22.99%)p 2.82( 64.93%)d 0.52( 11.91%) f 0.01( 0.18%) 0.0000 0.0009 0.4772 -0.0455 -0.0081 0.0125 -0.5866 -0.0866 -0.0090 0.4443 0.1098 -0.0077 0.2882 0.0701 -0.0682 0.0020 0.2838 -0.0703 -0.1603 0.0483 -0.0254 0.0153 0.0030 0.0043 0.0394 0.0070 0.0108 -0.0004 -0.0031 -0.0048 -0.0044 181. (0.00183) RY*( 3) C 4 s( 54.02%)p 0.53( 28.42%)d 0.31( 16.70%) f 0.02( 0.86%) 0.0000 -0.0021 0.7330 -0.0519 0.0112 -0.0081 0.1279 0.0880 0.0105 -0.4862 -0.0045 0.0021 -0.1449 -0.0496 0.2254 -0.0345 -0.0172 -0.0111 -0.0479 0.0041 -0.1222 0.0323 0.2852 -0.1225 0.0211 0.0172 -0.0232 -0.0180 0.0796 0.0107 0.0234 182. (0.00153) RY*( 4) C 4 s( 7.35%)p10.49( 77.16%)d 2.05( 15.10%) f 0.05( 0.39%) 0.0000 0.0023 0.2441 -0.1169 0.0166 0.0111 0.5706 -0.0460 0.0141 0.6478 -0.1105 -0.0015 -0.1073 0.0118 0.1658 -0.0834 0.0703 0.0607 0.2166 -0.0326 0.0343 -0.2239 0.0592 -0.0716 -0.0010 0.0158 0.0059 0.0119 0.0374 -0.0328 0.0317 183. (0.00099) RY*( 5) C 4 s( 0.09%)p99.99( 20.61%)d99.99( 76.90%) f26.87( 2.40%) 0.0000 -0.0180 0.0218 -0.0079 0.0060 -0.0191 0.3917 -0.1397 0.0166 -0.1352 0.1096 0.0072 -0.0182 0.0426 -0.3773 0.1335 0.5023 -0.3536 -0.3507 0.2777 0.1401 -0.0478 -0.0262 0.0933 -0.0437 0.0801 -0.0609 0.0651 -0.0738 -0.0270 -0.0396 184. (0.00055) RY*( 6) C 4 s( 43.90%)p 0.30( 13.04%)d 0.95( 41.70%) f 0.03( 1.36%) 0.0000 0.0027 -0.1598 0.6429 -0.0073 -0.0076 0.0542 -0.2616 -0.0039 0.0290 -0.0024 0.0042 0.1263 0.2054 0.4415 -0.0814 0.2260 -0.1121 -0.0294 -0.0169 -0.0018 0.2131 0.2990 -0.1263 0.0591 -0.0016 0.0042 0.0295 -0.0313 0.0186 0.0888 185. (0.00038) RY*( 7) C 4 s( 4.67%)p 2.02( 9.44%)d18.22( 85.05%) f 0.18( 0.84%) 0.0000 -0.0027 0.1704 0.1303 -0.0255 -0.0105 0.0495 0.2321 -0.0052 0.0557 -0.1288 -0.0082 -0.1038 -0.0861 -0.1475 0.1956 0.1669 -0.1219 0.3951 -0.1846 0.2340 0.6745 -0.1967 0.0960 -0.0109 0.0069 0.0494 0.0066 0.0134 -0.0709 -0.0235 186. (0.00031) RY*( 8) C 4 s( 25.16%)p 0.86( 21.56%)d 2.04( 51.41%) f 0.07( 1.88%) 0.0000 0.0045 0.2442 0.4370 -0.0316 -0.0124 -0.0486 -0.2669 0.0126 -0.1205 -0.3018 -0.0160 -0.1772 0.0665 -0.0395 -0.0831 -0.0053 0.1280 0.0301 0.0432 -0.0373 -0.2888 -0.6136 0.1584 -0.0200 -0.0457 0.0801 0.0336 0.0515 -0.0735 -0.0259 187. (0.00020) RY*( 9) C 4 s( 3.43%)p15.60( 53.51%)d11.23( 38.53%) f 1.32( 4.53%) 0.0000 0.0048 0.0895 0.1553 -0.0462 -0.0121 0.1984 -0.0198 0.0010 0.1610 0.6636 -0.0043 -0.1651 0.0403 -0.0118 0.0919 -0.2295 0.2051 -0.2981 -0.0238 -0.2398 0.2753 -0.2393 0.0447 0.0381 -0.0953 0.1212 -0.0206 0.0714 0.1192 0.0192 188. (0.00014) RY*(10) C 4 s( 26.16%)p 0.75( 19.72%)d 1.86( 48.56%) f 0.21( 5.57%) 0.0000 -0.0140 0.0851 0.5041 0.0008 0.0003 -0.0004 0.4034 -0.0039 0.1486 -0.0954 -0.0116 -0.0236 -0.0502 -0.5086 0.0156 -0.2347 0.0386 -0.0131 0.0982 -0.1390 -0.1525 0.3313 -0.0891 -0.0618 0.0379 -0.0226 0.1706 -0.1343 0.0143 0.0508 189. (0.00011) RY*(11) C 4 s( 1.97%)p22.59( 44.42%)d20.58( 40.47%) f 6.69( 13.15%) 0.0000 0.0154 -0.0676 0.1026 0.0657 -0.0031 0.0485 0.4440 -0.0006 0.1188 -0.2143 -0.0019 0.1452 -0.4044 0.3557 0.0027 0.0094 -0.1120 -0.4043 0.2004 -0.0478 0.0523 -0.2333 -0.0497 -0.0320 0.1652 -0.0426 -0.0576 0.2391 -0.0238 -0.2009 190. (0.00007) RY*(12) C 4 s( 0.71%)p19.19( 13.55%)d99.99( 72.55%) f18.70( 13.20%) 191. (0.00005) RY*(13) C 4 s( 2.25%)p 0.73( 1.65%)d39.70( 89.35%) f 3.00( 6.75%) 192. (0.00004) RY*(14) C 4 s( 1.75%)p17.08( 29.91%)d35.16( 61.58%) f 3.86( 6.76%) 193. (0.00004) RY*(15) C 4 s( 1.34%)p41.29( 55.48%)d15.45( 20.77%) f16.67( 22.41%) 194. (0.00001) RY*(16) C 4 s( 0.26%)p55.14( 14.26%)d99.99( 79.87%) f21.71( 5.62%) 195. (0.00002) RY*(17) C 4 s( 3.25%)p 1.62( 5.26%)d23.30( 75.63%) f 4.89( 15.87%) 196. (0.00000) RY*(18) C 4 s( 0.24%)p 5.63( 1.36%)d99.99( 98.11%) f 1.21( 0.29%) 197. (0.00000) RY*(19) C 4 s( 95.13%)p 0.01( 0.79%)d 0.04( 3.89%) f 0.00( 0.19%) 198. (0.00000) RY*(20) C 4 s( 0.02%)p21.34( 0.44%)d99.99( 6.43%) f99.99( 93.10%) 199. (0.00001) RY*(21) C 4 s( 0.76%)p11.96( 9.03%)d17.38( 13.13%) f99.99( 77.09%) 200. (0.00001) RY*(22) C 4 s( 0.92%)p 3.13( 2.88%)d 4.19( 3.86%) f99.99( 92.33%) 201. (0.00001) RY*(23) C 4 s( 1.37%)p 0.26( 0.35%)d 4.35( 5.97%) f67.28( 92.30%) 202. (0.00001) RY*(24) C 4 s( 0.37%)p46.50( 17.02%)d24.90( 9.11%) f99.99( 73.50%) 203. (0.00001) RY*(25) C 4 s( 0.11%)p50.74( 5.66%)d55.05( 6.14%) f99.99( 88.09%) 204. (0.00000) RY*(26) C 4 s( 0.10%)p43.76( 4.18%)d99.99( 14.51%) f99.99( 81.22%) 205. (0.00507) RY*( 1) C 5 s( 2.30%)p36.45( 83.66%)d 6.06( 13.91%) f 0.06( 0.13%) 0.0000 0.0058 0.1485 0.0285 0.0066 -0.0027 -0.1514 0.0169 0.0015 0.0995 -0.0006 -0.0242 -0.8937 -0.0652 -0.0211 0.1270 0.0417 0.0782 -0.0517 -0.0289 0.0071 -0.0297 -0.1347 0.3036 0.0199 -0.0213 0.0199 -0.0026 -0.0025 0.0003 0.0077 206. (0.00192) RY*( 2) C 5 s( 0.18%)p99.99( 93.20%)d35.42( 6.38%) f 1.30( 0.23%) 0.0000 -0.0016 -0.0275 0.0322 0.0021 0.0266 -0.7111 -0.2290 -0.0217 0.5601 0.1749 -0.0097 0.1408 0.0921 -0.0230 -0.0030 -0.1350 0.1242 0.1039 -0.1038 -0.0106 0.0324 0.0645 -0.0522 -0.0122 0.0219 -0.0178 0.0082 -0.0013 0.0130 0.0341 207. (0.00129) RY*( 3) C 5 s( 0.06%)p99.99( 83.22%)d99.99( 16.01%) f11.90( 0.71%) 0.0000 0.0007 0.0194 -0.0144 0.0038 0.0091 0.5577 -0.1163 0.0141 0.7009 -0.1235 -0.0015 -0.0274 0.0110 0.0040 -0.0111 -0.2036 0.0894 -0.2843 0.1226 -0.1031 0.0284 0.0435 -0.0364 -0.0141 0.0068 0.0469 0.0294 0.0074 -0.0564 0.0242 208. (0.00087) RY*( 4) C 5 s( 63.21%)p 0.03( 1.92%)d 0.54( 34.33%) f 0.01( 0.55%) 0.0000 -0.0079 0.7901 -0.0865 0.0149 0.0108 -0.0892 -0.0410 -0.0084 0.0274 0.0818 0.0046 0.0345 -0.0263 -0.0405 -0.0431 0.3234 -0.2023 -0.2159 0.1671 -0.0319 -0.0547 0.2504 -0.2301 -0.0178 -0.0452 0.0332 -0.0144 -0.0200 0.0096 0.0364 209. (0.00060) RY*( 5) C 5 s( 1.85%)p 5.47( 10.10%)d46.37( 85.64%) f 1.31( 2.41%) 0.0000 -0.0093 0.1250 -0.0431 0.0299 -0.0234 0.1237 0.0298 0.0161 -0.1282 -0.0275 0.0031 -0.2482 0.0720 0.0789 -0.1262 -0.2813 0.3790 0.2697 -0.3475 0.0228 0.1032 0.4800 -0.4200 -0.1324 0.0398 -0.0537 0.0025 -0.0028 -0.0193 -0.0421 210. (0.00032) RY*( 6) C 5 s( 2.87%)p 0.76( 2.17%)d32.72( 94.00%) f 0.33( 0.95%) 0.0000 -0.0002 0.1541 0.0689 -0.0159 -0.0023 -0.0140 -0.0225 -0.0063 -0.0180 -0.1018 0.0058 0.0559 -0.0846 0.0263 0.2245 -0.1780 -0.1677 -0.1113 -0.0951 0.4879 0.7508 -0.0569 0.0523 0.0249 0.0230 -0.0304 0.0779 0.0345 0.0125 0.0073 211. (0.00015) RY*( 7) C 5 s( 1.86%)p47.41( 88.24%)d 2.18( 4.05%) f 3.15( 5.85%) 0.0000 0.0013 0.1354 -0.0154 -0.0061 0.0154 -0.1828 0.6369 -0.0101 0.1937 -0.5463 0.0004 0.1027 -0.3106 0.0066 -0.0681 -0.0388 0.0494 0.0818 -0.0344 -0.0114 -0.0957 -0.1191 -0.0230 -0.1125 0.1561 -0.1340 -0.0098 -0.0549 -0.0176 -0.0112 212. (0.00014) RY*( 8) C 5 s( 9.43%)p 1.33( 12.54%)d 7.68( 72.46%) f 0.59( 5.56%) 0.0000 -0.0041 0.2975 -0.0152 -0.0748 -0.0027 0.0841 0.1460 -0.0039 -0.0862 0.2594 0.0271 0.1242 0.0785 -0.6457 0.1566 -0.3544 0.2790 0.0497 0.0095 -0.0143 -0.0870 -0.2570 0.0578 0.1698 0.0850 -0.0703 -0.0402 0.1095 0.0205 0.0244 213. (0.00012) RY*( 9) C 5 s( 17.09%)p 1.75( 29.93%)d 2.88( 49.18%) f 0.22( 3.80%) 0.0000 0.0096 0.3605 0.1950 -0.0526 -0.0045 0.1014 -0.4409 0.0130 -0.0376 -0.1643 0.0055 0.1022 -0.2357 0.3100 -0.2408 -0.1253 0.0716 0.3055 -0.1920 0.0214 -0.1501 -0.3930 0.0961 0.1579 0.0103 0.0647 -0.0063 0.0935 0.0023 -0.0044 214. (0.00006) RY*(10) C 5 s( 14.97%)p 1.22( 18.33%)d 4.20( 62.95%) f 0.25( 3.75%) 215. (0.00004) RY*(11) C 5 s( 53.47%)p 0.09( 4.69%)d 0.62( 32.95%) f 0.17( 8.89%) 216. (0.00003) RY*(12) C 5 s( 2.35%)p 2.74( 6.45%)d37.82( 89.01%) f 0.93( 2.18%) 217. (0.00003) RY*(13) C 5 s( 0.58%)p45.92( 26.85%)d92.41( 54.04%) f31.66( 18.52%) 218. (0.00002) RY*(14) C 5 s( 9.77%)p 3.63( 35.46%)d 4.63( 45.21%) f 0.98( 9.56%) 219. (0.00002) RY*(15) C 5 s( 1.75%)p 5.47( 9.56%)d30.95( 54.08%) f19.80( 34.61%) 220. (0.00001) RY*(16) C 5 s( 0.15%)p99.99( 60.01%)d99.99( 35.76%) f26.44( 4.08%) 221. (0.00000) RY*(17) C 5 s( 97.38%)p 0.00( 0.45%)d 0.02( 2.07%) f 0.00( 0.09%) 222. (0.00000) RY*(18) C 5 s( 11.09%)p 0.19( 2.12%)d 7.72( 85.65%) f 0.10( 1.14%) 223. (0.00000) RY*(19) C 5 s( 0.02%)p50.61( 0.97%)d99.99( 98.36%) f34.19( 0.65%) 224. (0.00000) RY*(20) C 5 s( 0.27%)p22.31( 6.03%)d65.46( 17.68%) f99.99( 76.02%) 225. (0.00000) RY*(21) C 5 s( 3.19%)p 1.91( 6.10%)d 4.94( 15.79%) f23.46( 74.92%) 226. (0.00000) RY*(22) C 5 s( 0.94%)p 4.74( 4.46%)d13.37( 12.57%) f87.27( 82.03%) 227. (0.00000) RY*(23) C 5 s( 1.88%)p 1.41( 2.66%)d 1.53( 2.88%) f49.20( 92.57%) 228. (0.00000) RY*(24) C 5 s( 1.76%)p 1.13( 1.99%)d 2.92( 5.13%) f51.84( 91.12%) 229. (0.00000) RY*(25) C 5 s( 0.99%)p 6.32( 6.23%)d 5.16( 5.09%) f88.99( 87.70%) 230. (0.00000) RY*(26) C 5 s( 0.65%)p 4.69( 3.03%)d 6.88( 4.45%) f99.99( 91.88%) 231. (0.00539) RY*( 1) C 6 s( 2.19%)p38.26( 83.70%)d 6.40( 14.01%) f 0.05( 0.11%) 0.0000 0.0055 0.1447 0.0302 0.0025 -0.0121 -0.4626 0.0012 0.0101 0.4384 0.0108 0.0192 0.6539 0.0497 -0.0220 -0.0022 0.0904 -0.2570 -0.0778 0.2034 0.0026 -0.0164 -0.1151 0.0663 -0.0267 0.0097 -0.0138 0.0013 0.0000 0.0049 0.0075 232. (0.00194) RY*( 2) C 6 s( 0.55%)p99.99( 93.82%)d 9.92( 5.45%) f 0.34( 0.18%) 0.0000 -0.0033 0.0221 0.0706 -0.0027 0.0183 -0.5637 -0.1498 -0.0135 0.4031 0.1084 0.0271 -0.6124 -0.2179 0.0457 -0.0623 -0.0027 0.0044 0.0156 0.0008 -0.0291 0.0339 0.1675 -0.1349 0.0160 -0.0195 0.0117 -0.0087 0.0223 0.0153 0.0162 233. (0.00134) RY*( 3) C 6 s( 0.04%)p99.99( 82.58%)d99.99( 16.75%) f17.27( 0.64%) 0.0000 -0.0007 0.0184 0.0032 -0.0044 -0.0060 -0.5699 0.0570 -0.0085 -0.6992 0.0771 0.0019 0.0515 -0.0126 0.0372 0.0074 -0.1317 0.0816 -0.1802 0.1184 0.3005 -0.0723 0.0043 0.0017 0.0020 0.0027 -0.0003 0.0694 0.0311 0.0240 -0.0046 234. (0.00096) RY*( 4) C 6 s( 58.29%)p 0.03( 1.81%)d 0.67( 39.14%) f 0.01( 0.76%) 0.0000 -0.0036 0.7632 -0.0138 0.0141 0.0104 -0.0134 -0.0725 -0.0098 0.0068 0.0845 0.0049 -0.0718 0.0117 -0.2716 0.1542 -0.2908 0.1805 0.1811 -0.1879 -0.0208 -0.0294 -0.2666 0.1903 -0.0686 -0.0226 -0.0044 0.0009 0.0006 0.0288 0.0390 235. (0.00064) RY*( 5) C 6 s( 6.25%)p 1.63( 10.18%)d13.03( 81.45%) f 0.34( 2.12%) 0.0000 -0.0110 0.2462 0.0260 0.0329 -0.0175 0.0233 -0.0590 0.0153 -0.0226 -0.0279 -0.0196 0.3078 -0.0292 0.1385 -0.2091 -0.1891 0.1906 0.2728 -0.1058 0.0289 0.1100 0.5492 -0.5285 0.0660 -0.0745 0.0792 0.0038 -0.0642 -0.0192 -0.0220 236. (0.00031) RY*( 6) C 6 s( 1.48%)p 5.66( 8.35%)d60.61( 89.44%) f 0.50( 0.74%) 0.0000 0.0050 0.0308 0.1156 -0.0204 0.0039 0.0417 -0.2468 0.0108 0.0319 -0.1186 0.0023 -0.0310 0.0681 0.2718 0.1205 0.1803 0.3427 0.3145 0.4763 0.3064 0.4424 -0.1788 0.0933 -0.0140 -0.0006 -0.0682 -0.0456 -0.0037 -0.0159 -0.0154 237. (0.00018) RY*( 7) C 6 s( 11.31%)p 2.07( 23.42%)d 5.45( 61.58%) f 0.33( 3.69%) 0.0000 -0.0082 0.3138 -0.1190 -0.0200 0.0169 0.0549 0.2995 -0.0177 0.0121 0.0186 -0.0132 -0.1650 0.3362 -0.3501 0.1283 0.4981 -0.0227 -0.2232 0.2026 0.1549 0.0875 0.2621 -0.1923 0.1650 0.0551 -0.0338 -0.0059 0.0358 0.0625 -0.0161 238. (0.00016) RY*( 8) C 6 s( 14.92%)p 1.91( 28.57%)d 3.64( 54.31%) f 0.15( 2.20%) 0.0000 0.0103 0.3740 0.0829 -0.0486 -0.0012 0.0528 -0.4336 0.0030 -0.1586 -0.1868 -0.0117 -0.0796 0.1686 0.4435 -0.2913 0.2642 -0.1958 -0.3031 -0.0640 -0.1968 -0.1296 -0.0433 0.0015 0.0071 0.1169 -0.0632 -0.0547 0.0166 -0.0248 -0.0198 239. (0.00015) RY*( 9) C 6 s( 0.84%)p98.70( 82.52%)d14.72( 12.31%) f 5.19( 4.34%) 0.0000 -0.0012 -0.0565 0.0369 0.0617 0.0072 -0.1947 0.2961 0.0008 0.1087 -0.6336 0.0152 -0.1331 0.5180 0.1242 -0.0326 -0.2030 0.0550 0.1416 -0.1159 0.0370 -0.1372 -0.0309 0.0881 0.0679 -0.1165 0.1031 -0.0341 -0.0619 -0.0674 -0.0707 240. (0.00008) RY*(10) C 6 s( 0.97%)p24.87( 24.11%)d73.47( 71.22%) f 3.82( 3.70%) 241. (0.00005) RY*(11) C 6 s( 1.53%)p28.71( 43.83%)d34.52( 52.70%) f 1.27( 1.94%) 242. (0.00005) RY*(12) C 6 s( 1.24%)p 4.72( 5.83%)d70.95( 87.75%) f 4.19( 5.18%) 243. (0.00002) RY*(13) C 6 s( 10.14%)p 5.47( 55.49%)d 1.04( 10.55%) f 2.35( 23.82%) 244. (0.00002) RY*(14) C 6 s( 33.69%)p 0.05( 1.78%)d 0.47( 15.90%) f 1.44( 48.63%) 245. (0.00002) RY*(15) C 6 s( 4.98%)p 1.62( 8.09%)d14.49( 72.16%) f 2.96( 14.77%) 246. (0.00000) RY*(16) C 6 s( 12.89%)p 0.05( 0.64%)d 6.58( 84.82%) f 0.13( 1.65%) 247. (0.00000) RY*(17) C 6 s( 0.93%)p 2.39( 2.21%)d99.99( 96.50%) f 0.39( 0.36%) 248. (0.00000) RY*(18) C 6 s( 3.75%)p 5.59( 20.96%)d19.90( 74.62%) f 0.18( 0.67%) 249. (0.00000) RY*(19) C 6 s( 97.17%)p 0.01( 0.69%)d 0.02( 1.87%) f 0.00( 0.28%) 250. (0.00000) RY*(20) C 6 s( 16.48%)p 0.15( 2.42%)d 0.75( 12.29%) f 4.18( 68.81%) 251. (0.00000) RY*(21) C 6 s( 2.20%)p 1.15( 2.52%)d 5.66( 12.46%) f37.60( 82.81%) 252. (0.00000) RY*(22) C 6 s( 5.30%)p 1.51( 8.01%)d 2.40( 12.71%) f13.95( 73.97%) 253. (0.00000) RY*(23) C 6 s( 1.53%)p 2.08( 3.20%)d 1.22( 1.88%) f60.90( 93.40%) 254. (0.00000) RY*(24) C 6 s( 4.75%)p 0.25( 1.19%)d 1.42( 6.75%) f18.37( 87.31%) 255. (0.00000) RY*(25) C 6 s( 4.86%)p 0.18( 0.86%)d 1.48( 7.19%) f17.91( 87.09%) 256. (0.00000) RY*(26) C 6 s( 1.81%)p 1.97( 3.56%)d 2.14( 3.86%) f50.21( 90.77%) 257. (0.00522) RY*( 1) C 7 s( 3.58%)p22.81( 81.63%)d 4.11( 14.71%) f 0.02( 0.08%) 0.0000 0.0065 0.1853 0.0373 0.0033 -0.0183 -0.6695 -0.0350 0.0139 0.5405 0.0418 -0.0064 -0.2684 -0.0177 0.1396 -0.1711 -0.0797 0.1393 0.0542 -0.1154 -0.0518 0.0585 0.0687 -0.2133 0.0048 0.0062 -0.0041 0.0039 -0.0083 -0.0083 -0.0235 258. (0.00227) RY*( 2) C 7 s( 0.01%)p 1.00( 75.88%)d 0.31( 23.57%) f 0.01( 0.54%) 0.0000 0.0007 0.0080 -0.0019 0.0011 0.0042 -0.1903 -0.0456 -0.0060 0.1632 0.0621 -0.0259 0.7758 0.2957 0.1126 -0.0737 0.2903 -0.1847 -0.2004 0.1196 0.0064 0.0058 0.1745 -0.1194 0.0306 -0.0360 0.0302 -0.0164 0.0398 -0.0127 -0.0164 259. (0.00128) RY*( 3) C 7 s( 0.07%)p99.99( 84.56%)d99.99( 14.78%) f 9.09( 0.60%) 0.0000 -0.0016 0.0010 0.0255 0.0025 -0.0109 -0.5609 0.1104 -0.0103 -0.7066 0.1295 0.0064 -0.0492 0.0050 0.0770 -0.0329 0.0821 -0.0599 0.0353 -0.0317 0.3479 -0.0798 0.0151 -0.0237 -0.0183 0.0401 0.0473 -0.0333 -0.0041 -0.0261 0.0000 260. (0.00085) RY*( 4) C 7 s( 0.67%)p41.43( 27.90%)d99.99( 68.36%) f 4.55( 3.07%) 0.0000 -0.0002 0.0741 0.0353 0.0013 -0.0060 0.1554 -0.0417 0.0097 -0.0373 0.0147 0.0388 -0.4977 0.0464 0.1253 -0.1172 0.4096 -0.3800 -0.3685 0.2547 -0.0518 0.0349 0.2969 -0.2219 0.0019 -0.0888 0.0496 -0.0285 0.1306 -0.0281 -0.0408 261. (0.00078) RY*( 5) C 7 s( 68.36%)p 0.04( 2.53%)d 0.42( 28.77%) f 0.00( 0.34%) 0.0000 -0.0098 0.8210 -0.0938 0.0257 0.0067 -0.0370 -0.0873 -0.0048 0.0271 0.0725 -0.0021 0.0386 -0.0937 -0.3353 0.2347 0.0965 -0.1062 -0.1249 0.0626 0.0922 -0.0475 -0.1782 0.1937 0.0270 0.0244 -0.0199 -0.0107 0.0200 0.0079 0.0329 262. (0.00033) RY*( 6) C 7 s( 0.62%)p 0.95( 0.59%)d99.99( 98.29%) f 0.82( 0.51%) 0.0000 -0.0006 0.0777 0.0079 -0.0097 -0.0012 0.0218 -0.0377 -0.0078 -0.0351 0.0482 0.0029 -0.0068 0.0176 -0.0063 -0.0360 0.2089 0.5226 0.3258 0.6722 -0.0549 -0.2960 0.0674 -0.1077 -0.0279 -0.0242 0.0285 0.0467 0.0196 -0.0153 0.0097 263. (0.00017) RY*( 7) C 7 s( 25.07%)p 0.56( 14.00%)d 2.26( 56.61%) f 0.17( 4.31%) 0.0000 0.0097 0.4880 -0.0388 -0.1046 0.0131 0.2634 -0.0441 -0.0103 -0.2319 0.0515 0.0068 0.1001 0.0439 0.4825 -0.2288 -0.2472 0.0906 0.1776 -0.1988 -0.1350 0.0943 0.3071 -0.1387 -0.1276 -0.0350 0.0227 0.0163 -0.1165 -0.0252 -0.1031 264. (0.00015) RY*( 8) C 7 s( 2.70%)p10.50( 28.30%)d24.98( 67.34%) f 0.62( 1.66%) 0.0000 0.0113 0.0163 0.1629 0.0056 -0.0093 0.0039 -0.4536 0.0127 -0.0108 -0.2016 -0.0096 0.0319 -0.1873 0.4824 -0.2023 0.1349 -0.1013 -0.0125 0.0566 0.0493 -0.1126 -0.5840 0.1091 0.0703 0.0060 -0.0048 0.0373 0.0865 0.0527 0.0017 265. (0.00013) RY*( 9) C 7 s( 0.51%)p99.99( 65.59%)d44.13( 22.49%) f22.37( 11.40%) 0.0000 0.0004 -0.0088 0.0697 0.0126 -0.0072 0.0308 -0.2623 0.0094 -0.0105 0.1257 0.0251 -0.2093 0.7251 0.0676 0.1176 0.1663 0.2494 -0.0978 -0.1946 0.0212 -0.0296 -0.0391 0.2578 -0.1732 0.1942 -0.1781 0.0196 -0.0863 0.0508 0.0645 266. (0.00004) RY*(10) C 7 s( 0.91%)p26.31( 24.00%)d80.29( 73.26%) f 2.00( 1.82%) 267. (0.00004) RY*(11) C 7 s( 1.53%)p30.33( 46.50%)d32.00( 49.07%) f 1.89( 2.90%) 268. (0.00004) RY*(12) C 7 s( 57.45%)p 0.05( 2.88%)d 0.49( 27.87%) f 0.21( 11.80%) 269. (0.00002) RY*(13) C 7 s( 18.65%)p 0.69( 12.88%)d 3.43( 63.95%) f 0.24( 4.53%) 270. (0.00000) RY*(14) C 7 s( 2.51%)p 4.49( 11.25%)d33.90( 84.98%) f 0.50( 1.26%) 271. (0.00000) RY*(15) C 7 s( 98.61%)p 0.00( 0.36%)d 0.01( 0.96%) f 0.00( 0.08%) 272. (0.00000) RY*(16) C 7 s( 1.19%)p 9.88( 11.76%)d72.89( 86.69%) f 0.31( 0.37%) 273. (0.00000) RY*(17) C 7 s( 0.10%)p56.84( 5.43%)d99.99( 94.46%) f 0.15( 0.01%) 274. (0.00001) RY*(18) C 7 s( 2.10%)p35.76( 74.99%)d10.40( 21.81%) f 0.53( 1.10%) 275. (0.00001) RY*(19) C 7 s( 4.68%)p 2.51( 11.73%)d17.59( 82.26%) f 0.29( 1.33%) 276. (0.00000) RY*(20) C 7 s( 4.77%)p 0.91( 4.34%)d 0.92( 4.39%) f18.13( 86.50%) 277. (0.00000) RY*(21) C 7 s( 3.61%)p 1.61( 5.82%)d 1.02( 3.66%) f24.09( 86.91%) 278. (0.00000) RY*(22) C 7 s( 0.91%)p 3.11( 2.85%)d 2.15( 1.96%) f99.99( 94.27%) 279. (0.00000) RY*(23) C 7 s( 0.21%)p 3.34( 0.69%)d 7.59( 1.57%) f99.99( 97.53%) 280. (0.00000) RY*(24) C 7 s( 0.58%)p 4.11( 2.40%)d 7.67( 4.48%) f99.99( 92.54%) 281. (0.00000) RY*(25) C 7 s( 0.20%)p 2.82( 0.56%)d 4.25( 0.84%) f99.99( 98.41%) 282. (0.00000) RY*(26) C 7 s( 0.49%)p 1.83( 0.89%)d 5.22( 2.55%) f99.99( 96.07%) 283. (0.00462) RY*( 1) O 8 s( 95.79%)p 0.03( 2.95%)d 0.01( 1.06%) f 0.00( 0.20%) 0.0000 -0.0025 0.9783 -0.0294 -0.0049 0.0035 0.0730 0.0126 0.0194 0.0206 0.0909 -0.0284 -0.0427 -0.1111 -0.0525 -0.0286 0.0228 -0.0330 -0.0296 -0.0302 -0.0027 0.0144 -0.0502 0.0293 -0.0073 0.0184 0.0306 0.0014 -0.0075 0.0223 -0.0105 284. (0.00146) RY*( 2) O 8 s( 0.14%)p99.99( 93.44%)d43.88( 6.16%) f 1.86( 0.26%) 0.0000 0.0067 -0.0081 0.0360 0.0001 -0.0058 0.7195 -0.0226 -0.0135 0.1833 -0.1883 -0.0012 0.5887 0.0195 -0.1697 0.0482 0.0429 -0.0071 0.0189 0.0480 0.0786 -0.0102 0.1313 -0.0492 -0.0380 -0.0160 -0.0023 -0.0183 0.0150 -0.0181 0.0042 285. (0.00117) RY*( 3) O 8 s( 0.27%)p99.99( 95.82%)d13.08( 3.53%) f 1.42( 0.38%) 0.0000 0.0022 0.0477 0.0204 -0.0007 -0.0121 -0.5778 -0.1718 0.0027 0.6241 0.0035 -0.0016 0.4515 0.0364 -0.1184 0.0093 0.1318 0.0054 -0.0349 0.0231 -0.0198 0.0014 0.0235 -0.0324 -0.0415 0.0253 0.0112 -0.0281 -0.0032 -0.0009 -0.0234 286. (0.00090) RY*( 4) O 8 s( 1.32%)p66.45( 88.04%)d 7.92( 10.49%) f 0.11( 0.15%) 0.0000 0.0100 -0.0535 0.1014 -0.0021 -0.0094 0.2391 -0.0199 -0.0111 0.6568 -0.0723 -0.0068 -0.6177 -0.0663 -0.1683 -0.0368 -0.0885 0.0095 0.0099 -0.0493 0.0736 -0.0067 0.2376 0.0533 0.0308 -0.0071 0.0016 0.0076 -0.0048 -0.0066 0.0183 287. (0.00020) RY*( 5) O 8 s( 2.19%)p 1.59( 3.49%)d41.93( 92.04%) f 1.04( 2.27%) 0.0000 0.0002 -0.0927 0.1155 -0.0044 -0.0117 0.1102 0.0289 0.0080 0.0787 -0.0617 0.0209 -0.0979 -0.0411 -0.3467 0.1222 0.2600 -0.1826 -0.1715 -0.0821 -0.1799 -0.0261 -0.7758 0.1151 -0.0487 0.0807 0.0956 -0.0176 -0.0560 -0.0313 -0.0171 288. (0.00017) RY*( 6) O 8 s( 0.81%)p20.04( 16.21%)d99.99( 81.60%) f 1.70( 1.37%) 0.0000 0.0054 -0.0188 0.0871 -0.0108 -0.0185 -0.1191 0.2192 -0.0071 -0.2492 0.1436 -0.0077 -0.0616 0.1136 -0.6357 -0.0015 0.4610 -0.0364 0.0158 0.1075 0.1736 0.0379 0.3880 0.0642 -0.0463 0.0580 0.0645 -0.0013 -0.0089 0.0509 -0.0374 289. (0.00011) RY*( 7) O 8 s( 4.83%)p 1.36( 6.56%)d17.39( 83.99%) f 0.96( 4.62%) 0.0000 0.0050 0.0346 0.2166 -0.0130 0.0043 -0.0909 -0.0743 -0.0098 -0.0534 -0.2148 0.0058 -0.0113 0.0502 0.0327 0.0959 -0.0773 0.0730 0.0082 -0.1964 0.8578 -0.0101 -0.2015 -0.0568 -0.1165 0.0350 0.0135 0.1442 0.0568 0.0217 -0.0822 290. (0.00008) RY*( 8) O 8 s( 12.27%)p 4.43( 54.36%)d 2.62( 32.14%) f 0.10( 1.24%) 291. (0.00005) RY*( 9) O 8 s( 62.80%)p 0.28( 17.87%)d 0.28( 17.30%) f 0.03( 2.03%) 292. (0.00004) RY*(10) O 8 s( 5.06%)p 0.93( 4.71%)d17.67( 89.47%) f 0.15( 0.76%) 293. (0.00000) RY*(11) O 8 s( 0.25%)p 1.21( 0.30%)d99.99( 99.43%) f 0.10( 0.02%) 294. (0.00001) RY*(12) O 8 s( 6.02%)p15.06( 90.70%)d 0.54( 3.25%) f 0.00( 0.03%) 295. (0.00001) RY*(13) O 8 s( 1.12%)p22.90( 25.65%)d63.55( 71.18%) f 1.83( 2.05%) 296. (0.00001) RY*(14) O 8 s( 5.06%)p18.40( 93.17%)d 0.31( 1.59%) f 0.03( 0.17%) 297. (0.00000) RY*(15) O 8 s( 0.13%)p 5.59( 0.75%)d99.99( 99.03%) f 0.65( 0.09%) 298. (0.00000) RY*(16) O 8 s( 99.83%)p 0.00( 0.10%)d 0.00( 0.07%) f 0.00( 0.00%) 299. (0.00001) RY*(17) O 8 s( 0.02%)p99.99( 3.04%)d99.99( 96.93%) f 0.16( 0.00%) 300. (0.00000) RY*(18) O 8 s( 0.04%)p10.26( 0.38%)d99.99( 99.51%) f 1.98( 0.07%) 301. (0.00000) RY*(19) O 8 s( 0.16%)p 7.06( 1.15%)d99.99( 98.66%) f 0.17( 0.03%) 302. (0.00000) RY*(20) O 8 s( 0.03%)p14.69( 0.48%)d99.99( 3.30%) f99.99( 96.18%) 303. (0.00000) RY*(21) O 8 s( 0.06%)p 3.33( 0.21%)d38.28( 2.46%) f99.99( 97.27%) 304. (0.00000) RY*(22) O 8 s( 0.38%)p 0.26( 0.10%)d 3.51( 1.34%) f99.99( 98.18%) 305. (0.00000) RY*(23) O 8 s( 0.04%)p 7.53( 0.28%)d73.03( 2.76%) f99.99( 96.92%) 306. (0.00000) RY*(24) O 8 s( 0.60%)p 0.42( 0.25%)d 1.53( 0.92%) f99.99( 98.23%) 307. (0.00000) RY*(25) O 8 s( 0.66%)p 0.37( 0.24%)d 0.99( 0.65%) f99.99( 98.45%) 308. (0.00000) RY*(26) O 8 s( 0.01%)p11.08( 0.15%)d63.76( 0.85%) f99.99( 98.99%) 309. (0.00796) RY*( 1)Si 9 s( 2.50%)p 2.91( 7.26%)d34.03( 85.01%) f 2.10( 5.24%) 0.0000 0.0000 -0.0027 0.1549 -0.0315 0.0000 -0.0542 0.0593 0.1502 0.0545 0.0000 0.0043 0.1318 -0.1091 -0.0290 0.0000 -0.0029 -0.0918 -0.0441 -0.0074 -0.2663 0.0213 -0.0172 -0.3286 -0.0815 0.1498 -0.7905 -0.0420 -0.0761 0.0946 -0.0446 0.0603 -0.0691 0.1518 0.0436 0.0746 -0.1071 310. (0.00617) RY*( 2)Si 9 s( 7.55%)p 1.20( 9.07%)d10.24( 77.36%) f 0.80( 6.03%) 0.0000 0.0000 -0.0039 0.2745 0.0123 0.0000 -0.0272 0.1393 -0.1421 -0.0132 0.0000 -0.0453 0.1214 -0.1244 -0.0127 0.0000 -0.0541 -0.1160 0.0055 0.0358 0.2997 -0.1763 -0.3523 0.0327 -0.6146 -0.0597 0.0167 0.0949 -0.3212 -0.1836 0.0682 -0.0125 0.0354 -0.0199 -0.1522 0.1562 0.0789 311. (0.00510) RY*( 3)Si 9 s( 0.97%)p61.99( 59.87%)d35.01( 33.81%) f 5.55( 5.36%) 0.0000 0.0000 -0.0110 0.0957 0.0197 0.0000 -0.0287 0.3387 -0.0092 0.0229 0.0000 -0.0556 0.6240 0.1368 0.0344 0.0000 0.0212 -0.2019 -0.1699 -0.0081 0.2831 -0.0039 0.1953 0.2366 0.3257 0.1516 -0.0291 0.0262 -0.1794 0.0322 -0.1994 -0.0121 0.0480 -0.0194 0.0622 -0.0633 0.0556 312. (0.00247) RY*( 4)Si 9 s( 0.28%)p56.40( 15.52%)d99.99( 77.62%) f23.91( 6.58%) 0.0000 0.0000 -0.0088 0.0422 0.0298 0.0000 0.0342 -0.1352 0.1595 -0.0657 0.0000 -0.0160 0.2554 0.0389 0.0171 0.0000 0.0482 -0.1022 0.1590 -0.0259 0.3100 -0.1976 -0.2183 -0.0586 -0.0772 0.0022 -0.1095 -0.2150 0.7221 0.0661 0.0125 -0.0222 0.1683 -0.0507 -0.1363 -0.1249 0.0072 313. (0.00185) RY*( 5)Si 9 s( 3.06%)p12.33( 37.75%)d16.64( 50.95%) f 2.69( 8.24%) 0.0000 0.0000 -0.0100 0.0960 0.1460 0.0000 0.0305 -0.0445 0.0099 -0.0491 0.0000 0.0398 0.3399 0.1043 -0.0931 0.0000 -0.0187 -0.4236 0.2340 0.0298 -0.5808 -0.0330 -0.1767 -0.0493 0.0563 0.0653 0.2970 0.1879 0.0615 -0.0523 0.2195 0.0330 -0.1071 -0.0488 -0.0592 0.1094 -0.0619 314. (0.00135) RY*( 6)Si 9 s( 4.36%)p18.77( 81.85%)d 2.45( 10.68%) f 0.71( 3.12%) 0.0000 0.0000 0.0077 0.1950 -0.0743 0.0000 -0.0153 -0.4915 0.2101 0.0218 0.0000 0.0068 0.4300 0.0753 -0.0520 0.0000 -0.0031 0.5745 -0.0932 -0.0031 -0.1010 -0.0084 0.1401 0.1728 -0.1263 -0.0480 0.0078 0.0938 -0.0305 -0.1378 0.0408 0.0712 -0.1197 -0.0179 -0.0197 0.0944 0.0219 315. (0.00115) RY*( 7)Si 9 s( 4.18%)p10.94( 45.71%)d11.32( 47.30%) f 0.67( 2.81%) 0.0000 0.0000 -0.0012 0.1716 -0.1111 0.0000 0.0112 -0.3472 0.2689 -0.0487 0.0000 -0.0259 -0.0939 -0.3062 0.0667 0.0000 -0.0288 -0.2384 -0.3004 0.0788 0.0243 -0.0586 -0.4137 0.1371 0.4000 -0.1427 -0.0006 -0.2220 -0.2187 -0.0390 0.0048 -0.0106 0.0326 -0.1552 0.0526 0.0014 -0.0081 316. (0.00065) RY*( 8)Si 9 s( 33.25%)p 1.19( 39.45%)d 0.55( 18.34%) f 0.27( 8.96%) 0.0000 0.0000 -0.0019 0.5250 0.2384 0.0000 -0.0062 0.2250 0.4457 -0.0543 0.0000 -0.0041 -0.3484 0.1352 0.0184 0.0000 0.0049 0.0132 -0.0448 0.0069 0.0040 -0.0448 0.1148 0.1934 -0.0670 0.2689 0.0826 0.1000 0.1560 -0.1132 -0.0415 -0.0116 0.0100 -0.0697 0.2219 0.0729 -0.1681 317. (0.00056) RY*( 9)Si 9 s( 9.89%)p 2.61( 25.81%)d 5.55( 54.91%) f 0.95( 9.38%) 0.0000 0.0000 0.0086 0.3131 0.0277 0.0000 0.0137 0.3620 -0.1634 0.0087 0.0000 0.0200 -0.0243 0.1483 -0.0272 0.0000 -0.0011 0.2648 0.0760 -0.0227 -0.1814 -0.2179 -0.1030 -0.0929 0.2777 -0.4217 -0.0417 -0.3218 0.0690 -0.2907 -0.0354 -0.0144 -0.1707 0.0820 -0.0887 0.0051 0.2206 318. (0.00051) RY*(10)Si 9 s( 17.84%)p 1.85( 32.95%)d 2.18( 38.98%) f 0.57( 10.23%) 0.0000 0.0000 0.0011 0.3683 0.2068 0.0000 0.0028 0.0562 -0.1748 -0.0091 0.0000 0.0074 0.0855 -0.5253 -0.0200 0.0000 0.0147 0.1077 0.0091 -0.0067 -0.0261 -0.0247 0.2515 -0.0728 0.0341 -0.1841 0.1577 -0.0176 0.0356 0.5084 0.1805 0.1530 0.2060 0.0376 0.0091 -0.0143 -0.0466 319. (0.00035) RY*(11)Si 9 s( 25.60%)p 2.06( 52.67%)d 0.59( 15.04%) f 0.26( 6.69%) 0.0000 0.0000 -0.0102 0.4290 -0.2681 0.0000 -0.0177 -0.2704 -0.2780 0.0471 0.0000 -0.0192 -0.1878 0.5494 -0.0517 0.0000 -0.0070 -0.1818 0.0219 0.0053 0.0577 0.1020 0.0422 0.0314 0.0396 -0.0738 -0.1155 0.0926 -0.0578 0.3188 0.0141 0.1023 0.0830 -0.0978 -0.1608 -0.0968 0.0677 320. (0.00033) RY*(12)Si 9 s( 1.29%)p26.93( 34.80%)d41.05( 53.04%) f 8.42( 10.87%) 0.0000 0.0000 0.0018 0.0828 -0.0778 0.0000 0.0169 0.0498 -0.2036 -0.0079 0.0000 -0.0077 0.0388 -0.0229 -0.0238 0.0000 0.0146 0.0366 -0.5459 0.0391 0.0025 0.0884 -0.0802 -0.3630 0.0759 -0.1273 0.0694 0.4566 0.2638 -0.2818 -0.0591 -0.0220 0.1668 -0.0151 0.0053 -0.0885 -0.2624 321. (0.00021) RY*(13)Si 9 s( 8.33%)p 2.27( 18.95%)d 7.37( 61.37%) f 1.36( 11.36%) 0.0000 0.0000 -0.0018 -0.0914 0.2737 0.0000 -0.0064 -0.0594 0.2676 -0.0751 0.0000 -0.0156 0.0580 0.3103 -0.0215 0.0000 -0.0235 0.0856 -0.0195 0.0024 0.1834 -0.2036 0.0028 -0.6284 0.0461 -0.0884 0.1405 -0.0250 -0.2734 0.1965 0.0607 -0.0838 0.0633 -0.2318 0.1676 0.0912 0.0935 322. (0.00022) RY*(14)Si 9 s( 0.05%)p99.99( 31.32%)d99.99( 62.71%) f99.99( 5.92%) 0.0000 0.0000 -0.0024 0.0153 0.0156 0.0000 -0.0035 -0.0003 0.2393 0.0076 0.0000 -0.0108 0.0194 -0.0911 0.0772 0.0000 -0.0017 -0.0974 0.4755 -0.0737 0.1712 0.2543 0.0615 0.0436 0.0923 -0.5705 -0.1607 0.3973 -0.0390 -0.0910 -0.1474 -0.0879 -0.0111 -0.0878 0.0398 0.0138 -0.1421 323. (0.00014) RY*(15)Si 9 s( 2.89%)p 8.71( 25.16%)d13.77( 39.80%) f11.13( 32.15%) 0.0000 0.0000 -0.0126 0.1378 0.0988 0.0000 0.0012 -0.1995 -0.2711 0.1019 0.0000 -0.0294 -0.0359 -0.1183 0.0510 0.0000 0.0069 0.1407 0.2976 -0.0275 0.1594 -0.3629 -0.1458 -0.0827 0.2366 0.3144 -0.0099 0.2178 -0.1016 -0.0101 -0.0863 -0.2274 -0.3049 0.1187 0.0803 -0.3045 -0.2368 324. (0.00013) RY*(16)Si 9 s( 5.35%)p 2.00( 10.71%)d10.93( 58.48%) f 4.76( 25.46%) 0.0000 0.0000 0.0098 0.1863 0.1369 0.0000 0.0185 -0.0910 -0.1535 -0.0477 0.0000 0.0122 0.0726 -0.0488 0.0660 0.0000 -0.0096 0.1204 0.2074 -0.0538 -0.0076 0.5477 -0.1009 -0.2172 0.0321 0.2546 0.1323 -0.3321 -0.0817 -0.1647 -0.3522 -0.1011 0.2128 -0.1277 -0.1620 0.1050 -0.1465 325. (0.00010) RY*(17)Si 9 s( 27.68%)p 0.41( 11.31%)d 1.77( 48.87%) f 0.44( 12.14%) 0.0000 0.0000 0.0037 -0.1078 0.5149 0.0000 0.0097 0.0662 -0.0365 0.0309 0.0000 -0.0105 0.0029 0.1788 -0.0206 0.0000 -0.0162 0.2574 -0.0832 -0.0203 -0.0552 0.2458 -0.4944 0.2605 0.0796 -0.0165 -0.1885 0.1834 -0.0322 0.1900 0.1507 -0.0022 0.1980 0.1366 0.0191 -0.1602 0.1214 326. (0.00006) RY*(18)Si 9 s( 25.33%)p 1.14( 28.92%)d 1.04( 26.24%) f 0.77( 19.51%) 327. (0.00006) RY*(19)Si 9 s( 0.59%)p11.69( 6.92%)d35.38( 20.96%) f99.99( 71.53%) 328. (0.00006) RY*(20)Si 9 s( 0.14%)p55.54( 7.93%)d99.99( 26.77%) f99.99( 65.16%) 329. (0.00003) RY*(21)Si 9 s( 1.85%)p 3.28( 6.07%)d17.14( 31.71%) f32.64( 60.37%) 330. (0.00002) RY*(22)Si 9 s( 1.43%)p12.18( 17.37%)d15.00( 21.39%) f41.95( 59.81%) 331. (0.00001) RY*(23)Si 9 s( 0.97%)p 4.74( 4.62%)d10.86( 10.57%) f86.14( 83.84%) 332. (0.00002) RY*(24)Si 9 s( 10.16%)p 0.65( 6.64%)d 1.11( 11.25%) f 7.09( 71.95%) 333. (0.00001) RY*(25)Si 9 s( 4.08%)p 1.56( 6.38%)d 2.16( 8.82%) f19.77( 80.72%) 334. (0.00000) RY*(26)Si 9 s( 0.18%)p99.99( 88.76%)d19.75( 3.59%) f41.02( 7.46%) 335. (0.00000) RY*(27)Si 9 s( 0.01%)p99.99( 91.45%)d76.10( 1.06%) f99.99( 7.47%) 336. (0.00000) RY*(28)Si 9 s( 0.23%)p99.99( 97.55%)d 3.78( 0.85%) f 6.13( 1.38%) 337. (0.00332) RY*( 1) H 10 s( 99.76%)p 0.00( 0.24%) 0.0131 0.9987 -0.0005 -0.0200 -0.0274 -0.0357 338. (0.00026) RY*( 2) H 10 s( 0.87%)p99.99( 99.13%) -0.0040 0.0480 0.0799 0.5902 0.4916 0.6335 339. (0.00024) RY*( 3) H 10 s( 0.08%)p99.99( 99.92%) 0.0015 -0.0080 0.0279 0.6120 -0.7894 0.0395 340. (0.00010) RY*( 4) H 10 s( 93.30%)p 0.07( 6.70%) -0.0081 -0.0046 0.9659 0.0656 0.0731 -0.2395 341. (0.00001) RY*( 5) H 10 s( 6.10%)p15.39( 93.90%) 342. (0.00668) RY*( 1) C 11 s( 48.76%)p 0.67( 32.79%)d 0.38( 18.35%) f 0.00( 0.09%) 0.0000 -0.0026 0.6863 0.1288 -0.0046 0.0089 0.1499 -0.0440 0.0208 0.4598 -0.0645 -0.0255 -0.2774 0.0989 0.1908 -0.0668 -0.1465 0.0399 -0.3097 0.1015 -0.1072 0.0308 0.0199 -0.0243 -0.0157 -0.0087 -0.0160 -0.0174 0.0059 0.0023 0.0037 343. (0.00196) RY*( 2) C 11 s( 2.54%)p31.32( 79.68%)d 6.55( 16.67%) f 0.43( 1.10%) 0.0000 -0.0036 0.1586 0.0075 0.0145 -0.0044 -0.3165 0.0677 0.0088 -0.4762 0.0688 -0.0111 -0.6708 0.1014 -0.0987 -0.0551 0.1018 -0.0543 0.0150 -0.2056 -0.2042 0.0530 -0.1841 -0.1404 -0.0611 0.0451 -0.0383 -0.0528 -0.0065 0.0126 -0.0280 344. (0.00115) RY*( 3) C 11 s( 1.89%)p26.84( 50.80%)d24.75( 46.85%) f 0.24( 0.45%) 0.0000 -0.0044 0.1342 -0.0279 0.0114 0.0076 0.6162 -0.0607 0.0052 -0.3084 0.1269 -0.0153 -0.0842 -0.0776 -0.0103 0.1678 -0.4809 0.2009 0.2904 -0.1892 -0.0168 -0.2164 -0.0372 0.0072 -0.0145 -0.0284 0.0074 0.0097 -0.0290 0.0317 -0.0386 345. (0.00098) RY*( 4) C 11 s( 1.60%)p17.08( 27.30%)d43.34( 69.28%) f 1.14( 1.82%) 0.0000 0.0005 0.1188 0.0431 0.0003 0.0160 -0.4531 0.1159 0.0210 -0.1753 -0.0547 -0.0039 0.0345 -0.1365 -0.0727 0.0709 -0.5209 0.1046 -0.1103 0.0417 0.2649 0.0114 0.5462 -0.1330 0.0458 -0.1023 0.0309 0.0485 0.0363 -0.0253 0.0205 346. (0.00069) RY*( 5) C 11 s( 9.17%)p 1.15( 10.53%)d 8.70( 79.79%) f 0.06( 0.51%) 0.0000 0.0101 0.3014 0.0287 -0.0012 -0.0110 -0.1834 0.0005 -0.0011 -0.0884 -0.0648 0.0086 0.2405 -0.0404 0.4627 -0.4542 -0.0211 -0.0622 0.5220 -0.1990 0.1341 0.1659 -0.1153 0.0484 0.0152 -0.0266 -0.0121 0.0310 0.0507 -0.0145 -0.0154 347. (0.00049) RY*( 6) C 11 s( 10.73%)p 5.49( 58.85%)d 2.80( 30.02%) f 0.04( 0.40%) 0.0000 0.0158 0.2675 0.1878 0.0141 -0.0052 0.1352 0.0630 0.0183 -0.5689 -0.2771 0.0049 0.4009 -0.0690 -0.0493 -0.0226 0.0792 -0.0467 -0.3305 0.2611 -0.2582 0.1523 -0.0755 0.1256 -0.0107 0.0163 -0.0484 -0.0007 0.0324 0.0129 -0.0040 348. (0.00042) RY*( 7) C 11 s( 0.99%)p24.60( 24.28%)d71.40( 70.48%) f 4.30( 4.25%) 0.0000 -0.0054 0.0985 0.0074 -0.0095 -0.0098 0.3413 -0.2351 0.0162 -0.1659 -0.0325 0.0256 -0.1799 -0.0956 -0.0614 -0.2070 0.4649 -0.1334 -0.0214 -0.0816 0.3546 -0.0091 0.5388 -0.0307 -0.0234 -0.0734 -0.1072 -0.0427 0.0394 -0.1073 0.1008 349. (0.00029) RY*( 8) C 11 s( 1.35%)p30.86( 41.55%)d40.60( 54.66%) f 1.82( 2.45%) 0.0000 -0.0108 0.1067 0.0267 0.0353 0.0075 0.0238 0.2777 -0.0196 0.2429 -0.3062 0.0045 -0.0079 -0.4295 -0.3335 0.1208 0.0896 -0.1096 0.3145 -0.2524 -0.4170 0.1541 0.1981 0.0346 0.0192 -0.1159 -0.0287 -0.0299 -0.0868 -0.0378 -0.0017 350. (0.00013) RY*( 9) C 11 s( 2.08%)p26.03( 54.24%)d17.62( 36.71%) f 3.35( 6.97%) 0.0000 0.0014 -0.0784 0.1211 0.0020 0.0199 -0.1483 -0.6475 -0.0132 0.0519 0.2274 -0.0053 0.1502 -0.1536 -0.1409 -0.3091 -0.1469 0.0606 -0.0594 -0.0979 -0.4281 -0.0845 0.1038 -0.1101 -0.1032 0.0662 -0.2135 -0.0785 -0.0296 -0.0177 -0.0418 351. (0.00009) RY*(10) C 11 s( 29.06%)p 0.70( 20.22%)d 1.52( 44.05%) f 0.23( 6.68%) 352. (0.00006) RY*(11) C 11 s( 62.27%)p 0.26( 16.26%)d 0.24( 15.16%) f 0.10( 6.31%) 353. (0.00006) RY*(12) C 11 s( 0.96%)p39.49( 38.10%)d51.44( 49.63%) f11.73( 11.31%) 354. (0.00003) RY*(13) C 11 s( 4.19%)p 7.22( 30.26%)d13.32( 55.85%) f 2.31( 9.69%) 355. (0.00003) RY*(14) C 11 s( 12.90%)p 4.42( 56.97%)d 1.62( 20.93%) f 0.71( 9.20%) 356. (0.00003) RY*(15) C 11 s( 1.90%)p 5.77( 10.96%)d36.26( 68.92%) f 9.58( 18.21%) 357. (0.00000) RY*(16) C 11 s( 98.92%)p 0.00( 0.26%)d 0.01( 0.64%) f 0.00( 0.18%) 358. (0.00001) RY*(17) C 11 s( 0.38%)p39.02( 14.97%)d99.99( 83.32%) f 3.47( 1.33%) 359. (0.00000) RY*(18) C 11 s( 1.60%)p 1.93( 3.08%)d58.81( 93.93%) f 0.87( 1.39%) 360. (0.00001) RY*(19) C 11 s( 0.52%)p15.92( 8.34%)d99.99( 90.77%) f 0.72( 0.38%) 361. (0.00000) RY*(20) C 11 s( 0.53%)p 2.19( 1.16%)d 2.13( 1.13%) f99.99( 97.17%) 362. (0.00000) RY*(21) C 11 s( 0.24%)p 9.92( 2.40%)d10.64( 2.57%) f99.99( 94.79%) 363. (0.00001) RY*(22) C 11 s( 2.86%)p 4.16( 11.91%)d 7.37( 21.09%) f22.40( 64.13%) 364. (0.00001) RY*(23) C 11 s( 0.86%)p 1.70( 1.47%)d 8.97( 7.73%) f99.99( 89.94%) 365. (0.00000) RY*(24) C 11 s( 2.04%)p 0.99( 2.02%)d 3.98( 8.11%) f43.11( 87.83%) 366. (0.00000) RY*(25) C 11 s( 0.42%)p 2.32( 0.97%)d24.93( 10.44%) f99.99( 88.16%) 367. (0.00000) RY*(26) C 11 s( 1.22%)p 1.01( 1.22%)d 1.93( 2.35%) f78.28( 95.21%) 368. (0.00383) RY*( 1) C 12 s( 47.52%)p 0.70( 33.48%)d 0.38( 18.10%) f 0.02( 0.90%) 0.0000 -0.0021 0.6706 0.1596 -0.0052 0.0104 -0.4345 0.0894 0.0352 0.2171 -0.0276 0.0220 0.2647 -0.1354 -0.2480 0.0900 -0.0428 0.0327 0.1714 -0.0534 -0.1663 0.0738 -0.2028 0.0444 0.0394 -0.0557 -0.0012 0.0259 -0.0291 -0.0533 0.0059 369. (0.00193) RY*( 2) C 12 s( 1.93%)p40.95( 78.87%)d 9.55( 18.39%) f 0.42( 0.81%) 0.0000 -0.0020 0.1210 0.0663 0.0147 0.0096 0.1681 -0.0325 0.0015 -0.5409 0.0622 0.0059 0.6778 -0.0590 0.2390 -0.0080 0.1131 0.0113 -0.1263 0.2418 0.0074 0.0616 -0.0640 -0.1773 0.0554 -0.0353 -0.0231 0.0252 -0.0460 -0.0067 -0.0203 370. (0.00116) RY*( 3) C 12 s( 14.92%)p 3.25( 48.41%)d 2.37( 35.40%) f 0.09( 1.27%) 0.0000 0.0028 0.3726 0.1006 -0.0154 -0.0055 0.6566 -0.0616 0.0111 0.1583 -0.1267 0.0027 -0.0722 0.0520 0.0634 -0.0499 0.1389 -0.1386 0.3033 -0.0795 -0.1614 0.3228 0.2789 -0.0508 -0.0203 0.0185 -0.0681 0.0498 0.0247 0.0648 -0.0043 371. (0.00095) RY*( 4) C 12 s( 3.20%)p 6.11( 19.54%)d23.52( 75.17%) f 0.65( 2.09%) 0.0000 0.0020 0.1749 0.0368 0.0045 -0.0060 -0.2176 -0.0360 0.0206 -0.3123 0.0100 0.0071 -0.0279 0.2188 0.0654 -0.0703 -0.4298 0.1672 0.3517 -0.0684 0.2177 -0.1826 0.5597 -0.0860 -0.0652 0.0785 -0.0731 -0.0509 -0.0188 0.0104 -0.0457 372. (0.00066) RY*( 5) C 12 s( 1.57%)p21.94( 34.34%)d39.70( 62.14%) f 1.25( 1.95%) 0.0000 0.0146 0.0556 0.1105 -0.0114 0.0314 0.0141 -0.0783 0.0089 -0.5184 -0.0768 -0.0222 -0.2318 -0.0847 -0.6077 0.1098 0.1634 -0.1587 -0.0712 -0.0675 0.2994 0.2671 0.0064 0.1324 -0.0006 -0.0530 0.0239 0.0199 0.0875 -0.0654 -0.0618 373. (0.00050) RY*( 6) C 12 s( 5.81%)p 8.16( 47.44%)d 7.95( 46.21%) f 0.09( 0.54%) 0.0000 0.0131 0.1924 0.1428 0.0236 -0.0015 -0.2484 -0.1975 -0.0022 -0.3328 -0.2381 0.0013 -0.4046 0.2060 0.4750 -0.1974 0.0768 -0.0643 -0.0795 0.0091 -0.2696 0.1327 -0.2268 0.1984 0.0086 -0.0233 -0.0262 0.0228 -0.0226 -0.0235 0.0501 374. (0.00022) RY*( 7) C 12 s( 4.65%)p 5.96( 27.74%)d14.30( 66.48%) f 0.24( 1.13%) 0.0000 -0.0033 -0.0701 0.2003 -0.0379 0.0167 -0.2615 0.0638 -0.0067 0.1894 -0.3424 -0.0210 0.2104 -0.0822 0.1865 -0.1826 0.5117 -0.2200 -0.0241 -0.1564 0.3784 -0.0891 0.3107 0.1174 -0.0404 0.0048 -0.0430 -0.0005 0.0597 0.0576 0.0305 375. (0.00019) RY*( 8) C 12 s( 4.12%)p 6.50( 26.75%)d16.46( 67.76%) f 0.33( 1.37%) 0.0000 -0.0066 0.2022 -0.0002 0.0150 -0.0054 -0.0179 0.1205 -0.0120 0.2112 -0.0996 -0.0201 -0.0060 0.4444 -0.0736 0.1195 -0.0582 0.1165 -0.5694 0.4304 0.1069 0.2058 0.2609 0.0983 0.0034 0.0547 0.0031 -0.0313 -0.0644 0.0251 -0.0702 376. (0.00009) RY*( 9) C 12 s( 2.92%)p 2.46( 7.16%)d28.88( 84.21%) f 1.96( 5.71%) 377. (0.00010) RY*(10) C 12 s( 0.30%)p99.99( 81.79%)d46.91( 14.24%) f12.07( 3.67%) 0.0000 -0.0117 0.0455 0.0037 0.0285 0.0047 0.0039 -0.8584 -0.0065 0.1841 0.1360 -0.0038 0.1633 -0.0435 -0.1159 -0.2568 -0.1049 -0.0453 -0.1776 -0.0547 0.0481 -0.0229 0.0591 0.0955 -0.0411 0.0953 0.1151 -0.0300 -0.0439 -0.0989 -0.0070 378. (0.00008) RY*(11) C 12 s( 4.86%)p 5.32( 25.82%)d12.09( 58.73%) f 2.18( 10.59%) 379. (0.00005) RY*(12) C 12 s( 59.22%)p 0.15( 8.72%)d 0.30( 17.95%) f 0.24( 14.11%) 380. (0.00004) RY*(13) C 12 s( 10.97%)p 4.06( 44.58%)d 3.68( 40.37%) f 0.37( 4.08%) 381. (0.00003) RY*(14) C 12 s( 22.83%)p 0.22( 5.05%)d 2.49( 56.90%) f 0.67( 15.23%) 382. (0.00002) RY*(15) C 12 s( 4.77%)p13.01( 62.06%)d 5.72( 27.29%) f 1.23( 5.88%) 383. (0.00000) RY*(16) C 12 s( 0.60%)p 2.41( 1.45%)d99.99( 97.64%) f 0.50( 0.30%) 384. (0.00001) RY*(17) C 12 s( 1.31%)p12.49( 16.35%)d62.65( 82.00%) f 0.26( 0.35%) 385. (0.00000) RY*(18) C 12 s( 99.12%)p 0.00( 0.40%)d 0.00( 0.44%) f 0.00( 0.05%) 386. (0.00001) RY*(19) C 12 s( 2.80%)p 2.89( 8.09%)d31.82( 88.97%) f 0.05( 0.15%) 387. (0.00000) RY*(20) C 12 s( 0.22%)p 4.33( 0.96%)d 8.70( 1.92%) f99.99( 96.90%) 388. (0.00000) RY*(21) C 12 s( 0.94%)p 4.88( 4.56%)d 9.58( 8.97%) f91.37( 85.53%) 389. (0.00000) RY*(22) C 12 s( 0.48%)p22.41( 10.71%)d 9.08( 4.34%) f99.99( 84.47%) 390. (0.00000) RY*(23) C 12 s( 0.84%)p 0.82( 0.69%)d 1.79( 1.51%) f99.99( 96.95%) 391. (0.00000) RY*(24) C 12 s( 2.70%)p 0.93( 2.50%)d 2.47( 6.69%) f32.57( 88.10%) 392. (0.00001) RY*(25) C 12 s( 1.38%)p 2.04( 2.81%)d10.92( 15.01%) f58.76( 80.80%) 393. (0.00000) RY*(26) C 12 s( 0.05%)p 7.05( 0.37%)d48.91( 2.53%) f99.99( 97.05%) 394. (0.00708) RY*( 1) C 13 s( 0.56%)p99.99( 93.95%)d 9.49( 5.30%) f 0.34( 0.19%) 0.0000 0.0321 0.0649 -0.0182 -0.0013 -0.0187 0.6370 0.0339 0.0201 -0.6798 0.0051 -0.0088 0.2593 0.0487 -0.0056 0.0798 -0.0163 -0.0574 0.0095 0.0831 0.0017 0.0014 -0.1240 0.1436 -0.0159 -0.0222 0.0287 -0.0012 -0.0018 -0.0131 -0.0133 395. (0.00369) RY*( 2) C 13 s( 62.22%)p 0.39( 24.08%)d 0.21( 13.06%) f 0.01( 0.64%) 0.0000 -0.0029 0.7669 0.1847 0.0018 0.0296 -0.2071 -0.0616 -0.0334 -0.2293 0.0030 -0.0017 -0.3704 -0.0485 -0.2473 0.0558 0.0941 -0.0551 -0.0941 0.0575 0.1364 -0.0485 -0.1410 0.0375 0.0201 0.0291 -0.0371 0.0052 0.0359 0.0350 0.0349 396. (0.00168) RY*( 3) C 13 s( 21.21%)p 2.72( 57.76%)d 0.95( 20.09%) f 0.04( 0.95%) 0.0000 -0.0041 0.4568 0.0569 0.0118 0.0109 0.2402 0.0433 -0.0067 0.4797 0.0903 0.0363 0.5274 0.0100 -0.2534 0.0802 -0.1767 0.1201 0.1472 -0.0749 -0.2235 0.0736 -0.0067 0.0438 0.0320 0.0095 0.0393 -0.0131 0.0816 0.0025 -0.0017 397. (0.00152) RY*( 4) C 13 s( 3.26%)p26.14( 85.11%)d 3.41( 11.11%) f 0.16( 0.53%) 0.0000 0.0027 0.0038 0.1804 0.0002 0.0040 0.5730 0.1179 0.0045 0.2826 0.0738 -0.0217 -0.6485 0.0508 0.1260 -0.0571 -0.1888 0.0598 -0.0310 0.0355 -0.2232 0.0075 0.0089 -0.0231 0.0152 0.0613 0.0041 -0.0097 -0.0275 -0.0142 -0.0143 398. (0.00124) RY*( 5) C 13 s( 20.97%)p 0.37( 7.83%)d 3.35( 70.32%) f 0.04( 0.87%) 0.0000 0.0298 0.2530 0.3806 -0.0008 -0.0061 -0.0981 0.0191 0.0088 -0.1636 -0.0004 -0.0057 0.1573 -0.1292 0.6437 -0.2003 0.0428 0.0078 0.1176 -0.0319 -0.2324 0.0407 0.3966 -0.1379 0.0421 0.0210 -0.0494 0.0189 0.0391 0.0456 -0.0097 399. (0.00085) RY*( 6) C 13 s( 1.56%)p13.38( 20.82%)d48.94( 76.16%) f 0.94( 1.46%) 0.0000 -0.0002 -0.0716 0.1007 0.0170 -0.0155 -0.1379 -0.0544 0.0181 -0.2205 0.1452 -0.0030 -0.1513 0.3051 -0.1627 0.0289 -0.3575 0.2496 0.6580 -0.2433 0.1238 -0.0029 0.1772 0.0727 0.0964 0.0026 0.0157 -0.0089 0.0309 -0.0622 -0.0115 400. (0.00054) RY*( 7) C 13 s( 20.59%)p 0.67( 13.89%)d 3.10( 63.72%) f 0.09( 1.80%) 0.0000 -0.0013 -0.1400 0.4310 -0.0226 0.0033 -0.2398 0.0821 -0.0045 -0.0478 0.0646 0.0066 0.0692 0.2516 0.1378 0.0904 0.0152 0.2457 -0.1291 -0.0068 -0.3263 0.0565 -0.5955 0.2615 0.0604 -0.0418 0.0526 -0.0047 -0.0661 -0.0207 -0.0711 401. (0.00048) RY*( 8) C 13 s( 7.23%)p 1.13( 8.20%)d11.50( 83.18%) f 0.19( 1.38%) 0.0000 0.0169 -0.0238 0.2668 -0.0177 -0.0012 0.0582 0.0696 0.0170 0.1283 -0.0257 0.0167 0.1332 -0.1959 0.1938 -0.0160 -0.3306 0.2105 0.0230 0.3444 0.6098 -0.2944 -0.2195 -0.1206 -0.0316 0.0172 -0.0142 -0.0329 0.0362 0.0101 0.0992 402. (0.00037) RY*( 9) C 13 s( 6.19%)p 0.81( 5.00%)d14.13( 87.51%) f 0.21( 1.29%) 0.0000 0.0068 -0.0232 0.2472 -0.0150 -0.0047 0.0486 0.1295 0.0009 0.0960 0.1252 0.0033 0.0520 0.0573 0.0879 -0.0738 -0.1269 -0.5998 -0.0913 -0.5388 0.3450 0.1923 -0.1154 0.1348 0.0020 0.0150 0.0507 0.0377 -0.0053 0.0078 0.0928 403. (0.00032) RY*(10) C 13 s( 19.73%)p 0.50( 9.82%)d 3.40( 67.11%) f 0.17( 3.34%) 0.0000 -0.0135 -0.1305 0.4237 -0.0227 0.0068 0.1816 0.0220 0.0080 0.1148 0.0571 -0.0206 0.0467 0.2134 -0.1897 0.1641 0.6673 0.1425 0.0213 -0.0200 0.2446 -0.1074 0.2649 -0.0160 0.1088 0.0554 0.0385 -0.0786 -0.0214 0.0797 0.0636 404. (0.00023) RY*(11) C 13 s( 17.84%)p 1.57( 27.95%)d 2.92( 52.07%) f 0.12( 2.14%) 0.0000 -0.0224 -0.2224 0.3580 0.0169 -0.0140 -0.1237 0.4270 0.0071 -0.1493 0.0432 0.0177 0.0261 -0.2377 -0.4545 -0.0204 -0.1612 -0.2552 0.0298 0.2824 -0.2188 0.1348 0.1115 -0.2519 -0.0260 0.0643 -0.0595 -0.0104 0.1071 0.0277 -0.0268 405. (0.00013) RY*(12) C 13 s( 0.41%)p62.28( 25.23%)d99.99( 65.94%) f20.81( 8.43%) 0.0000 0.0052 0.0599 -0.0098 -0.0184 0.0055 0.0115 -0.0608 0.0076 0.1147 -0.2859 0.0246 0.0165 0.3907 0.1140 0.0457 0.1372 -0.4494 0.4515 0.2557 -0.1096 -0.1563 -0.2530 -0.2321 -0.2195 0.0756 -0.1237 -0.0159 -0.0825 0.0203 0.0871 406. (0.00009) RY*(13) C 13 s( 1.85%)p21.25( 39.25%)d22.42( 41.41%) f 9.47( 17.49%) 407. (0.00009) RY*(14) C 13 s( 9.50%)p 5.89( 55.92%)d 2.58( 24.52%) f 1.06( 10.06%) 408. (0.00007) RY*(15) C 13 s( 1.68%)p29.68( 49.74%)d20.12( 33.71%) f 8.88( 14.88%) 409. (0.00004) RY*(16) C 13 s( 0.58%)p49.66( 28.91%)d99.99( 61.14%) f16.10( 9.37%) 410. (0.00001) RY*(17) C 13 s( 1.26%)p15.24( 19.24%)d58.97( 74.42%) f 4.03( 5.08%) 411. (0.00002) RY*(18) C 13 s( 0.28%)p12.66( 3.53%)d99.99( 88.58%) f27.26( 7.61%) 412. (0.00001) RY*(19) C 13 s( 1.46%)p 0.89( 1.29%)d 2.73( 3.98%) f64.05( 93.27%) 413. (0.00001) RY*(20) C 13 s( 2.24%)p 4.31( 9.65%)d 6.40( 14.34%) f32.93( 73.78%) 414. (0.00001) RY*(21) C 13 s( 0.48%)p 4.97( 2.39%)d17.04( 8.19%) f99.99( 88.94%) 415. (0.00001) RY*(22) C 13 s( 0.16%)p12.81( 2.07%)d63.89( 10.31%) f99.99( 87.47%) 416. (0.00000) RY*(23) C 13 s( 0.07%)p11.11( 0.73%)d99.99( 13.87%) f99.99( 85.33%) 417. (0.00001) RY*(24) C 13 s( 0.82%)p 6.82( 5.56%)d 6.92( 5.64%) f99.99( 87.98%) 418. (0.00000) RY*(25) C 13 s( 97.34%)p 0.01( 0.97%)d 0.00( 0.34%) f 0.01( 1.34%) 419. (0.00001) RY*(26) C 13 s( 0.62%)p 2.55( 1.58%)d 5.59( 3.47%) f99.99( 94.32%) 420. (0.00688) RY*( 1) C 14 s( 1.71%)p50.27( 85.89%)d 7.23( 12.35%) f 0.03( 0.05%) 0.0000 0.0019 0.1251 0.0379 0.0023 0.0056 0.2100 0.0075 -0.0055 -0.1859 -0.0064 0.0233 0.8821 0.0384 -0.0364 0.1301 -0.0911 0.1042 0.0945 -0.0843 -0.0214 0.0291 -0.0879 0.2470 0.0099 -0.0024 -0.0012 -0.0026 0.0132 0.0118 0.0068 421. (0.00195) RY*( 2) C 14 s( 1.12%)p74.10( 82.97%)d13.90( 15.56%) f 0.31( 0.35%) 0.0000 0.0043 0.0945 -0.0474 -0.0002 -0.0146 0.6720 0.1155 0.0197 -0.4779 -0.1905 0.0041 -0.3028 -0.0886 0.1497 -0.0250 -0.1471 0.0736 0.2836 -0.1229 -0.0117 -0.0113 0.0792 -0.0593 -0.0277 0.0062 -0.0062 -0.0021 0.0420 0.0191 0.0230 422. (0.00137) RY*( 3) C 14 s( 1.80%)p44.54( 80.38%)d 9.52( 17.19%) f 0.34( 0.62%) 0.0000 0.0007 0.1306 -0.0311 0.0041 -0.0039 -0.5697 0.1270 -0.0024 -0.6797 0.0307 -0.0007 -0.0045 0.0108 0.0878 -0.0735 -0.2717 0.0341 -0.1262 -0.0044 -0.0177 0.2106 0.1318 -0.0760 0.0253 -0.0225 -0.0264 -0.0414 0.0180 0.0321 -0.0363 423. (0.00100) RY*( 4) C 14 s( 35.33%)p 0.44( 15.45%)d 1.35( 47.75%) f 0.04( 1.48%) 0.0000 0.0017 0.5926 -0.0449 0.0076 0.0125 -0.0068 -0.0976 -0.0075 0.2695 0.0992 -0.0033 0.1047 0.2263 0.3478 -0.1600 0.0142 0.0393 0.1257 -0.0943 0.0722 0.0058 0.4703 -0.2795 0.0835 -0.0086 0.0500 0.0095 0.0300 0.0376 0.0531 424. (0.00081) RY*( 5) C 14 s( 8.79%)p 1.76( 15.51%)d 8.44( 74.17%) f 0.18( 1.54%) 0.0000 -0.0160 0.2956 -0.0088 0.0126 -0.0187 0.2156 -0.1067 0.0183 -0.2953 0.0891 0.0017 0.0017 0.0367 -0.2089 0.1234 0.4485 -0.3489 -0.4206 0.3859 -0.0109 -0.0838 0.1633 0.0186 0.0419 0.0820 -0.0743 0.0014 -0.0296 -0.0144 -0.0180 425. (0.00033) RY*( 6) C 14 s( 0.40%)p 4.92( 1.95%)d99.99( 97.00%) f 1.65( 0.65%) 0.0000 0.0018 0.0375 0.0498 -0.0082 -0.0046 -0.0479 -0.0619 -0.0011 -0.0633 0.0222 0.0010 -0.0281 0.0897 0.0789 0.0983 -0.1993 0.3075 -0.2109 0.0421 -0.3600 -0.8019 0.0003 -0.0317 0.0045 -0.0554 0.0063 0.0357 0.0023 0.0438 -0.0144 426. (0.00016) RY*( 7) C 14 s( 15.03%)p 1.98( 29.84%)d 3.11( 46.73%) f 0.56( 8.40%) 0.0000 0.0039 0.3860 0.0236 -0.0277 -0.0155 0.0495 -0.2759 0.0201 -0.0746 0.1979 -0.0127 -0.2033 0.3646 -0.1873 -0.0513 -0.0256 0.1540 -0.0739 -0.1936 0.0944 0.1095 -0.5809 0.0626 0.0355 -0.1610 0.2116 -0.0768 0.0343 -0.0596 -0.0375 427. (0.00014) RY*( 8) C 14 s( 24.18%)p 1.37( 33.08%)d 1.73( 41.74%) f 0.04( 0.99%) 0.0000 -0.0066 0.4857 0.0754 0.0134 0.0050 -0.1077 0.4108 -0.0073 0.1883 -0.2622 -0.0227 -0.0654 -0.2035 -0.5484 0.1396 -0.1952 -0.0494 0.1877 0.0669 -0.1106 -0.0422 -0.0323 -0.0442 -0.0299 0.0237 -0.0184 -0.0261 -0.0592 0.0508 -0.0366 428. (0.00010) RY*( 9) C 14 s( 1.13%)p47.34( 53.29%)d37.20( 41.87%) f 3.30( 3.72%) 0.0000 -0.0036 -0.0286 0.1021 -0.0020 0.0040 -0.0212 -0.6386 0.0015 -0.0438 0.1599 -0.0022 -0.0802 -0.3011 -0.3464 0.2207 -0.2163 0.1489 0.1365 -0.0284 0.1432 0.0342 0.3611 0.0974 -0.0277 0.0172 0.0665 -0.0351 0.0034 0.1372 0.1078 429. (0.00006) RY*(10) C 14 s( 29.59%)p 0.24( 7.05%)d 2.04( 60.43%) f 0.10( 2.93%) 430. (0.00005) RY*(11) C 14 s( 0.53%)p99.99( 59.09%)d20.29( 10.82%) f55.42( 29.56%) 431. (0.00006) RY*(12) C 14 s( 25.53%)p 0.36( 9.13%)d 2.37( 60.56%) f 0.19( 4.78%) 432. (0.00003) RY*(13) C 14 s( 8.99%)p 2.69( 24.18%)d 6.83( 61.37%) f 0.61( 5.46%) 433. (0.00003) RY*(14) C 14 s( 13.24%)p 3.43( 45.48%)d 1.95( 25.84%) f 1.17( 15.44%) 434. (0.00001) RY*(15) C 14 s( 1.06%)p13.00( 13.79%)d69.38( 73.58%) f10.91( 11.57%) 435. (0.00002) RY*(16) C 14 s( 1.64%)p 5.57( 9.13%)d39.96( 65.51%) f14.47( 23.72%) 436. (0.00000) RY*(17) C 14 s( 0.63%)p 2.09( 1.32%)d99.99( 97.86%) f 0.29( 0.18%) 437. (0.00000) RY*(18) C 14 s( 96.75%)p 0.01( 0.54%)d 0.02( 2.35%) f 0.00( 0.36%) 438. (0.00000) RY*(19) C 14 s( 10.30%)p 0.40( 4.11%)d 7.89( 81.25%) f 0.42( 4.33%) 439. (0.00000) RY*(20) C 14 s( 6.59%)p 0.77( 5.05%)d 2.39( 15.78%) f11.01( 72.58%) 440. (0.00001) RY*(21) C 14 s( 0.54%)p 8.83( 4.79%)d14.80( 8.03%) f99.99( 86.63%) 441. (0.00001) RY*(22) C 14 s( 4.16%)p 2.67( 11.09%)d 1.63( 6.77%) f18.77( 77.99%) 442. (0.00000) RY*(23) C 14 s( 0.82%)p 1.35( 1.10%)d 5.33( 4.35%) f99.99( 93.73%) 443. (0.00000) RY*(24) C 14 s( 7.99%)p 0.48( 3.85%)d 1.13( 9.06%) f 9.90( 79.10%) 444. (0.00000) RY*(25) C 14 s( 1.99%)p 0.48( 0.95%)d 8.08( 16.08%) f40.69( 80.98%) 445. (0.00000) RY*(26) C 14 s( 0.22%)p 5.67( 1.25%)d26.05( 5.73%) f99.99( 92.80%) 446. (0.00729) RY*( 1) C 15 s( 3.24%)p26.36( 85.46%)d 3.44( 11.15%) f 0.05( 0.15%) 0.0000 0.0035 0.1791 0.0164 -0.0080 0.0109 0.4233 -0.0332 -0.0166 -0.5936 0.0129 -0.0075 -0.5659 -0.0339 0.0436 -0.0105 0.0988 -0.1814 -0.0977 0.2065 0.0139 -0.0190 0.1174 -0.0166 -0.0238 0.0060 -0.0180 0.0044 0.0163 0.0107 0.0129 447. (0.00217) RY*( 2) C 15 s( 12.65%)p 5.28( 66.75%)d 1.58( 20.00%) f 0.05( 0.60%) 0.0000 0.0003 0.3463 -0.0804 0.0124 -0.0125 0.4330 0.0671 0.0055 -0.2189 -0.0629 -0.0149 0.6366 0.1340 0.2737 -0.0493 -0.1499 0.0472 0.1562 -0.0493 0.0098 0.0271 0.2419 -0.1085 0.0291 0.0309 -0.0207 -0.0088 -0.0099 0.0489 0.0341 448. (0.00166) RY*( 3) C 15 s( 35.26%)p 1.10( 38.93%)d 0.71( 25.02%) f 0.02( 0.79%) 0.0000 -0.0016 0.5724 -0.1578 0.0091 -0.0056 -0.5466 -0.0058 -0.0160 -0.2211 0.0547 0.0095 -0.1716 -0.0937 0.0182 0.0355 -0.2280 0.1533 0.3728 -0.0417 -0.1283 0.1213 -0.0354 -0.0039 0.0111 0.0516 -0.0376 0.0318 0.0367 0.0305 0.0213 449. (0.00131) RY*( 4) C 15 s( 11.95%)p 4.75( 56.76%)d 2.57( 30.73%) f 0.05( 0.55%) 0.0000 -0.0049 0.3323 0.0950 -0.0091 0.0094 0.4778 -0.1442 0.0079 0.4868 0.0355 -0.0004 -0.2309 -0.1639 -0.1986 0.0988 -0.3177 -0.0113 0.2156 -0.1866 0.1080 -0.1259 -0.1643 0.1457 0.0196 -0.0048 -0.0339 -0.0410 0.0456 -0.0130 0.0003 450. (0.00106) RY*( 5) C 15 s( 0.05%)p99.99( 30.52%)d99.99( 66.81%) f51.11( 2.62%) 0.0000 0.0161 0.0147 0.0048 0.0035 0.0146 -0.0847 0.0625 -0.0135 0.3931 -0.0913 0.0199 -0.3444 0.1089 0.5540 -0.2519 -0.0549 0.0077 0.0188 0.0115 0.1861 -0.0175 0.3830 -0.3355 -0.0705 0.0411 -0.0753 -0.0322 -0.0343 0.0900 0.0595 451. (0.00054) RY*( 6) C 15 s( 45.68%)p 0.28( 12.57%)d 0.89( 40.86%) f 0.02( 0.90%) 0.0000 0.0034 -0.1670 0.6547 -0.0170 0.0050 -0.0346 0.1149 0.0103 -0.1532 0.1586 -0.0034 0.0349 -0.2476 0.2915 -0.0712 -0.0129 -0.1794 0.3118 -0.2404 -0.2820 -0.2051 -0.0978 -0.0075 -0.0553 -0.0358 -0.0119 0.0402 0.0365 0.0371 0.0144 452. (0.00036) RY*( 7) C 15 s( 7.54%)p 2.56( 19.31%)d 9.63( 72.59%) f 0.07( 0.56%) 0.0000 0.0025 -0.1847 0.2030 -0.0076 -0.0068 0.0852 0.0587 -0.0058 -0.0489 0.3262 -0.0047 0.0378 -0.2685 0.0944 0.0095 -0.2347 0.3953 0.0665 0.4186 0.3458 0.4403 -0.1079 -0.0288 -0.0061 -0.0256 0.0086 -0.0149 0.0576 0.0047 0.0363 453. (0.00034) RY*( 8) C 15 s( 26.09%)p 0.78( 20.33%)d 1.98( 51.71%) f 0.07( 1.88%) 0.0000 0.0036 0.4715 0.1951 -0.0206 -0.0137 0.0583 0.3764 0.0159 0.2276 0.0742 0.0094 0.0180 0.0067 0.1163 -0.1372 0.3724 0.0798 -0.3709 0.1225 -0.2271 0.1835 -0.3187 0.0196 -0.0154 0.0747 0.0035 0.0735 -0.0602 -0.0424 -0.0460 454. (0.00019) RY*( 9) C 15 s( 16.28%)p 1.58( 25.68%)d 3.37( 54.84%) f 0.20( 3.20%) 0.0000 0.0058 0.2756 0.2924 -0.0360 -0.0098 -0.2328 -0.4007 0.0131 -0.1100 0.0207 0.0053 0.1646 -0.0464 0.0701 0.0347 -0.0255 -0.0827 -0.3723 0.0282 0.5062 -0.3432 -0.1346 -0.0570 0.0020 0.0001 -0.0288 0.0727 -0.1076 0.0621 0.1019 455. (0.00015) RY*(10) C 15 s( 4.77%)p12.67( 60.41%)d 5.50( 26.23%) f 1.80( 8.59%) 0.0000 0.0090 -0.0556 0.1955 0.0791 0.0002 -0.0312 0.3318 -0.0022 -0.0936 -0.0787 0.0045 -0.1390 0.6773 0.1105 0.1799 -0.1857 0.0725 0.1008 -0.0385 0.2444 -0.0680 -0.2133 0.2376 0.2790 0.0308 0.0424 0.0363 0.0004 -0.0593 -0.0224 456. (0.00012) RY*(11) C 15 s( 23.62%)p 0.32( 7.58%)d 2.51( 59.37%) f 0.40( 9.43%) 0.0000 -0.0188 0.1462 0.4630 -0.0098 -0.0037 -0.0583 0.1332 0.0084 0.0058 -0.2167 0.0060 -0.0015 0.0867 -0.5199 -0.0438 0.1119 0.1752 0.0533 -0.0256 0.1088 0.0779 0.4695 -0.1909 -0.0872 -0.1274 0.1885 0.0511 0.1450 -0.1011 -0.0318 457. (0.00008) RY*(12) C 15 s( 3.40%)p14.25( 48.44%)d13.11( 44.57%) f 1.06( 3.59%) 458. (0.00007) RY*(13) C 15 s( 1.37%)p 4.33( 5.95%)d57.75( 79.34%) f 9.71( 13.34%) 459. (0.00004) RY*(14) C 15 s( 1.46%)p16.45( 24.02%)d46.78( 68.29%) f 4.27( 6.23%) 460. (0.00004) RY*(15) C 15 s( 4.87%)p 2.97( 14.47%)d 5.89( 28.64%) f10.69( 52.03%) 461. (0.00002) RY*(16) C 15 s( 0.41%)p39.53( 16.23%)d99.99( 66.82%) f40.30( 16.54%) 462. (0.00000) RY*(17) C 15 s( 0.14%)p 8.37( 1.16%)d99.99( 97.50%) f 8.68( 1.20%) 463. (0.00001) RY*(18) C 15 s( 0.04%)p99.99( 10.60%)d99.99( 87.39%) f48.09( 1.97%) 464. (0.00000) RY*(19) C 15 s( 98.38%)p 0.01( 0.95%)d 0.01( 0.52%) f 0.00( 0.15%) 465. (0.00001) RY*(20) C 15 s( 1.17%)p 4.35( 5.11%)d14.49( 17.00%) f65.38( 76.71%) 466. (0.00001) RY*(21) C 15 s( 0.52%)p23.42( 12.12%)d34.79( 18.00%) f99.99( 69.36%) 467. (0.00001) RY*(22) C 15 s( 0.12%)p48.43( 5.88%)d99.87( 12.13%) f99.99( 81.87%) 468. (0.00000) RY*(23) C 15 s( 0.43%)p14.52( 6.25%)d14.28( 6.15%) f99.99( 87.17%) 469. (0.00001) RY*(24) C 15 s( 0.07%)p99.99( 18.48%)d83.22( 6.07%) f99.99( 75.38%) 470. (0.00000) RY*(25) C 15 s( 0.09%)p53.63( 5.06%)d54.88( 5.18%) f99.99( 89.67%) 471. (0.00000) RY*(26) C 15 s( 0.43%)p 2.94( 1.26%)d 6.59( 2.83%) f99.99( 95.48%) 472. (0.00532) RY*( 1) C 16 s( 2.32%)p35.44( 82.25%)d 6.64( 15.40%) f 0.01( 0.03%) 0.0000 0.0064 0.1506 0.0211 0.0059 -0.0107 -0.4217 -0.0369 0.0138 0.5155 0.0315 0.0164 0.6101 0.0615 0.0549 -0.0380 0.0981 -0.2245 -0.1295 0.2620 0.0257 -0.0369 -0.0439 0.0135 -0.0042 -0.0007 -0.0008 0.0025 0.0076 -0.0120 -0.0093 473. (0.00199) RY*( 2) C 16 s( 0.48%)p99.99( 82.40%)d34.66( 16.57%) f 1.14( 0.55%) 0.0000 0.0010 0.0625 -0.0297 0.0009 -0.0153 0.4494 0.1356 0.0135 -0.3787 -0.1283 -0.0212 0.6278 0.2210 -0.1379 0.1219 -0.0541 0.0316 0.0164 0.0052 -0.0284 0.0214 -0.2859 0.2112 -0.0489 0.0220 -0.0386 -0.0017 -0.0314 0.0109 0.0006 474. (0.00132) RY*( 3) C 16 s( 0.17%)p99.99( 84.18%)d87.82( 15.05%) f 3.50( 0.60%) 0.0000 0.0004 0.0412 -0.0035 0.0011 -0.0131 -0.6434 0.1307 -0.0113 -0.6226 0.1267 0.0004 0.0804 -0.0161 -0.0389 0.0160 -0.1937 0.0853 -0.1314 0.0429 0.2824 -0.0683 0.0199 -0.0056 -0.0114 0.0010 0.0226 0.0711 -0.0099 0.0122 -0.0076 475. (0.00099) RY*( 4) C 16 s( 11.51%)p 1.39( 16.01%)d 5.94( 68.32%) f 0.36( 4.15%) 0.0000 -0.0024 0.3391 0.0012 0.0093 0.0187 -0.1892 -0.0814 -0.0185 0.1919 0.0426 0.0250 -0.2649 -0.0870 -0.4084 0.2777 -0.1000 0.1041 0.0930 -0.0477 -0.0349 0.0490 -0.5060 0.3845 -0.1368 0.0376 -0.0805 -0.0038 0.0042 0.0951 0.0761 476. (0.00073) RY*( 5) C 16 s( 57.73%)p 0.05( 2.66%)d 0.66( 37.86%) f 0.03( 1.76%) 0.0000 -0.0099 0.7509 -0.1146 0.0155 -0.0033 0.0590 -0.0746 0.0046 0.0051 0.0430 -0.0156 0.1236 0.0101 -0.0359 -0.0643 -0.1932 0.1622 0.2837 -0.2222 -0.0278 0.0105 0.3155 -0.2815 0.0531 -0.0672 0.0881 -0.0168 -0.0237 -0.0289 -0.0277 477. (0.00031) RY*( 6) C 16 s( 0.16%)p 5.53( 0.89%)d99.99( 98.34%) f 3.85( 0.62%) 0.0000 -0.0003 0.0143 0.0364 0.0082 0.0058 0.0221 0.0365 0.0049 0.0314 0.0564 -0.0005 -0.0141 0.0510 -0.0164 0.0298 -0.2772 -0.4310 -0.2536 -0.4643 -0.1868 -0.6211 0.0643 0.1227 -0.0226 0.0571 0.0223 0.0162 -0.0054 0.0104 0.0386 478. (0.00021) RY*( 7) C 16 s( 24.20%)p 0.99( 24.00%)d 1.94( 47.04%) f 0.20( 4.75%) 0.0000 0.0083 0.4830 0.0289 -0.0884 0.0132 0.1087 0.1104 -0.0147 -0.1287 -0.0210 -0.0062 -0.2904 0.3380 0.2179 -0.1027 0.3560 -0.1368 -0.4564 0.1937 0.0501 -0.0081 -0.1266 0.0509 0.1179 0.0364 -0.0373 0.0299 0.1614 -0.0611 -0.0153 479. (0.00014) RY*( 8) C 16 s( 4.15%)p18.52( 76.78%)d 2.00( 8.28%) f 2.60( 10.79%) 0.0000 0.0025 0.1359 0.1464 -0.0393 -0.0069 0.2002 -0.3538 0.0039 -0.1827 0.3997 -0.0186 0.1369 -0.6246 0.0474 -0.0806 0.1427 -0.0857 -0.1948 0.0850 -0.0221 -0.0021 -0.0098 -0.0250 -0.1144 0.1739 -0.2178 0.0344 -0.0054 0.0879 0.0908 480. (0.00009) RY*( 9) C 16 s( 0.50%)p32.38( 16.09%)d99.99( 79.67%) f 7.54( 3.74%) 481. (0.00005) RY*(10) C 16 s( 27.03%)p 1.35( 36.37%)d 1.00( 26.99%) f 0.36( 9.62%) 482. (0.00003) RY*(11) C 16 s( 9.22%)p 1.32( 12.13%)d 2.29( 21.10%) f 6.24( 57.56%) 483. (0.00003) RY*(12) C 16 s( 2.69%)p 2.00( 5.38%)d33.09( 89.16%) f 1.03( 2.77%) 484. (0.00001) RY*(13) C 16 s( 0.34%)p22.76( 7.75%)d99.99( 86.79%) f15.04( 5.12%) 485. (0.00001) RY*(14) C 16 s( 37.23%)p 0.73( 27.12%)d 0.79( 29.23%) f 0.17( 6.42%) 486. (0.00000) RY*(15) C 16 s( 10.00%)p 0.29( 2.93%)d 8.66( 86.59%) f 0.05( 0.48%) 487. (0.00001) RY*(16) C 16 s( 4.26%)p 4.58( 19.49%)d17.81( 75.82%) f 0.10( 0.43%) 488. (0.00000) RY*(17) C 16 s( 0.37%)p19.08( 7.01%)d99.99( 91.89%) f 1.99( 0.73%) 489. (0.00000) RY*(18) C 16 s( 98.20%)p 0.00( 0.29%)d 0.01( 1.43%) f 0.00( 0.07%) 490. (0.00001) RY*(19) C 16 s( 2.28%)p37.80( 86.24%)d 3.32( 7.57%) f 1.71( 3.91%) 491. (0.00000) RY*(20) C 16 s( 1.98%)p 1.40( 2.78%)d11.44( 22.69%) f36.56( 72.55%) 492. (0.00000) RY*(21) C 16 s( 0.11%)p13.94( 1.54%)d99.99( 28.46%) f99.99( 69.89%) 493. (0.00001) RY*(22) C 16 s( 0.07%)p22.21( 1.64%)d99.99( 35.16%) f99.99( 63.12%) 494. (0.00000) RY*(23) C 16 s( 0.00%)p 1.00( 0.75%)d 0.37( 0.28%) f99.99( 98.96%) 495. (0.00000) RY*(24) C 16 s( 1.15%)p 2.23( 2.56%)d 5.32( 6.12%) f78.46( 90.17%) 496. (0.00000) RY*(25) C 16 s( 3.57%)p 0.07( 0.26%)d 0.63( 2.26%) f26.30( 93.90%) 497. (0.00000) RY*(26) C 16 s( 0.33%)p 2.53( 0.83%)d 4.82( 1.59%) f99.99( 97.25%) 498. (0.00565) RY*( 1) C 17 s( 1.98%)p42.45( 84.25%)d 6.89( 13.68%) f 0.04( 0.09%) 0.0000 0.0054 0.1379 0.0279 0.0039 -0.0027 -0.1693 0.0193 0.0009 0.0479 -0.0352 -0.0245 -0.8989 -0.0370 -0.0576 0.1376 0.0334 0.0630 -0.0516 -0.0310 0.0054 0.0193 -0.1498 0.2880 0.0150 -0.0126 0.0199 -0.0047 0.0032 0.0058 0.0055 499. (0.00188) RY*( 2) C 17 s( 0.70%)p99.99( 93.94%)d 7.42( 5.20%) f 0.22( 0.15%) 0.0000 -0.0030 -0.0424 0.0721 -0.0020 0.0229 -0.5925 -0.1939 -0.0238 0.7027 0.1962 -0.0112 0.1095 0.0726 -0.0009 -0.0128 -0.1062 0.0969 0.1286 -0.1057 0.0017 -0.0105 0.0517 -0.0264 -0.0086 0.0119 -0.0200 -0.0040 0.0026 0.0192 0.0225 500. (0.00133) RY*( 3) C 17 s( 0.02%)p99.99( 83.89%)d99.99( 15.47%) f30.41( 0.62%) 0.0000 -0.0012 0.0032 0.0138 -0.0018 0.0074 0.6811 -0.0432 0.0067 0.6003 -0.0800 -0.0008 -0.0778 0.0157 -0.0598 0.0419 -0.2379 0.1048 -0.2371 0.0974 -0.1227 -0.0137 0.0282 0.0082 -0.0006 0.0356 0.0267 0.0143 -0.0004 -0.0368 0.0521 501. (0.00106) RY*( 4) C 17 s( 52.32%)p 0.12( 6.07%)d 0.77( 40.40%) f 0.02( 1.21%) 0.0000 -0.0014 0.7231 -0.0100 0.0129 0.0138 -0.0426 -0.1387 -0.0113 0.1005 0.1234 0.0013 0.0458 -0.1089 0.0446 -0.0479 0.3452 -0.2565 -0.3348 0.2052 0.1073 -0.0025 0.1647 -0.1482 -0.0107 -0.0531 0.0685 -0.0266 -0.0225 0.0456 0.0349 502. (0.00060) RY*( 5) C 17 s( 5.99%)p 1.79( 10.71%)d13.54( 81.06%) f 0.38( 2.25%) 0.0000 -0.0109 0.2416 0.0033 0.0371 -0.0202 0.1319 -0.0462 0.0205 -0.1157 0.1175 0.0027 -0.2437 0.0093 0.1084 -0.1502 -0.1638 0.2826 0.3174 -0.3589 -0.0963 -0.0568 0.5091 -0.4103 -0.1366 0.0088 -0.0510 0.0148 -0.0145 -0.0029 -0.0271 503. (0.00030) RY*( 6) C 17 s( 1.70%)p 3.72( 6.32%)d53.71( 91.09%) f 0.53( 0.90%) 0.0000 0.0062 -0.0053 0.1293 -0.0137 -0.0089 -0.0015 0.0281 -0.0032 -0.0283 0.2067 -0.0050 0.0229 -0.1349 0.3028 0.0247 0.1372 0.1502 0.0172 0.1570 -0.4677 -0.7161 -0.1201 0.0794 0.0499 -0.0162 0.0307 -0.0516 0.0005 0.0211 -0.0465 504. (0.00021) RY*( 7) C 17 s( 3.49%)p 6.35( 22.14%)d20.64( 72.02%) f 0.67( 2.35%) 0.0000 -0.0126 0.1548 -0.1017 -0.0206 0.0119 -0.1429 -0.0393 -0.0104 -0.0375 -0.4353 0.0183 0.0893 0.0080 -0.6891 0.2715 0.0157 0.1417 0.0180 0.0302 -0.1615 -0.3179 0.0760 -0.1306 -0.0255 0.0790 -0.0957 -0.0121 0.0682 -0.0237 0.0458 505. (0.00018) RY*( 8) C 17 s( 16.82%)p 3.51( 58.96%)d 1.26( 21.26%) f 0.18( 2.97%) 0.0000 0.0008 0.3982 0.0979 -0.0082 0.0034 0.0200 0.7024 -0.0053 0.1665 -0.0401 0.0116 0.1401 -0.2161 -0.0179 -0.0888 -0.0895 0.0514 0.2881 -0.1145 0.0584 0.0506 -0.2928 0.0772 -0.0084 0.0691 -0.1384 -0.0236 0.0195 -0.0272 -0.0632 506. (0.00015) RY*( 9) C 17 s( 8.66%)p 5.47( 47.35%)d 4.52( 39.16%) f 0.56( 4.83%) 0.0000 0.0057 0.2848 0.0041 -0.0740 -0.0047 0.1397 -0.5251 0.0107 -0.1733 0.3032 0.0169 0.1299 -0.1975 -0.1782 0.0303 -0.2548 0.1831 0.1646 -0.1614 0.0301 0.0782 -0.4255 0.1386 0.1932 -0.0246 0.0217 0.0024 0.0873 0.0176 0.0443 507. (0.00008) RY*(10) C 17 s( 0.45%)p99.99( 47.32%)d99.99( 49.67%) f 5.68( 2.56%) 508. (0.00005) RY*(11) C 17 s( 1.62%)p10.13( 16.41%)d49.10( 79.53%) f 1.51( 2.44%) 509. (0.00004) RY*(12) C 17 s( 2.90%)p 9.70( 28.13%)d19.31( 56.01%) f 4.47( 12.95%) 510. (0.00004) RY*(13) C 17 s( 47.54%)p 0.27( 12.91%)d 0.68( 32.19%) f 0.15( 7.36%) 511. (0.00001) RY*(14) C 17 s( 33.24%)p 0.89( 29.54%)d 0.89( 29.63%) f 0.23( 7.59%) 512. (0.00001) RY*(15) C 17 s( 2.43%)p 0.99( 2.40%)d39.02( 94.95%) f 0.09( 0.21%) 513. (0.00001) RY*(16) C 17 s( 1.78%)p 6.21( 11.06%)d48.82( 87.00%) f 0.09( 0.15%) 514. (0.00000) RY*(17) C 17 s( 97.70%)p 0.00( 0.46%)d 0.02( 1.78%) f 0.00( 0.06%) 515. (0.00001) RY*(18) C 17 s( 1.51%)p17.21( 25.94%)d47.63( 71.81%) f 0.49( 0.74%) 516. (0.00001) RY*(19) C 17 s( 2.96%)p 0.48( 1.42%)d32.05( 94.89%) f 0.25( 0.73%) 517. (0.00001) RY*(20) C 17 s( 0.07%)p42.84( 2.98%)d99.99( 7.09%) f99.99( 89.87%) 518. (0.00001) RY*(21) C 17 s( 1.25%)p 1.50( 1.88%)d 1.79( 2.24%) f75.45( 94.62%) 519. (0.00000) RY*(22) C 17 s( 14.20%)p 0.18( 2.62%)d 0.21( 2.92%) f 5.65( 80.25%) 520. (0.00000) RY*(23) C 17 s( 0.15%)p 2.87( 0.43%)d14.92( 2.26%) f99.99( 97.15%) 521. (0.00000) RY*(24) C 17 s( 0.16%)p 3.11( 0.50%)d20.84( 3.33%) f99.99( 96.01%) 522. (0.00000) RY*(25) C 17 s( 0.31%)p 1.83( 0.57%)d 8.59( 2.70%) f99.99( 96.42%) 523. (0.00000) RY*(26) C 17 s( 0.09%)p25.10( 2.16%)d26.82( 2.31%) f99.99( 95.44%) 524. (0.00539) RY*( 1) C 18 s( 3.60%)p22.86( 82.41%)d 3.86( 13.92%) f 0.02( 0.07%) 0.0000 0.0062 0.1855 0.0394 0.0070 -0.0159 -0.6096 -0.0427 0.0168 0.6087 0.0259 -0.0075 -0.2798 -0.0226 0.1283 -0.1738 -0.0742 0.1237 0.0749 -0.1567 0.0110 -0.0048 0.0397 -0.1996 0.0121 0.0014 0.0015 0.0027 0.0015 -0.0176 -0.0138 525. (0.00225) RY*( 2) C 18 s( 0.02%)p99.99( 75.90%)d99.99( 23.55%) f32.20( 0.53%) 0.0000 0.0010 0.0118 -0.0049 0.0005 -0.0033 0.1398 0.0512 0.0078 -0.2262 -0.0963 0.0252 -0.7711 -0.2847 -0.1269 0.0818 -0.2218 0.1436 0.2153 -0.1463 -0.0560 0.0327 -0.2225 0.1465 -0.0187 0.0383 -0.0427 0.0024 -0.0364 0.0184 0.0036 526. (0.00119) RY*( 3) C 18 s( 0.02%)p99.99( 85.65%)d99.99( 13.74%) f29.24( 0.59%) 0.0000 -0.0013 0.0057 0.0129 0.0007 0.0120 0.6507 -0.1217 0.0097 0.6361 -0.1082 -0.0044 -0.0380 0.0156 -0.0191 0.0056 -0.0855 0.0238 -0.0866 0.0086 -0.3348 0.0957 0.0157 -0.0036 0.0096 -0.0449 -0.0330 0.0410 -0.0246 0.0154 -0.0139 527. (0.00086) RY*( 4) C 18 s( 14.52%)p 1.49( 21.68%)d 4.24( 61.51%) f 0.16( 2.30%) 0.0000 -0.0036 0.3806 -0.0109 0.0141 0.0056 -0.1027 -0.0400 -0.0119 0.1034 0.0458 -0.0327 0.4348 -0.0388 -0.3503 0.2481 -0.2744 0.1757 0.2007 -0.2115 -0.0050 0.0390 -0.3695 0.3188 0.0183 0.0761 -0.0481 -0.0024 -0.0965 0.0626 0.0357 528. (0.00081) RY*( 5) C 18 s( 49.95%)p 0.17( 8.70%)d 0.80( 40.19%) f 0.02( 1.16%) 0.0000 -0.0092 0.6957 -0.1223 0.0195 0.0005 0.0194 -0.0934 0.0027 -0.0302 0.0909 0.0207 -0.2536 0.0629 -0.2072 0.1285 0.3038 -0.2495 -0.3255 0.2837 0.0202 -0.0295 -0.0127 -0.0032 0.0454 -0.0114 0.0096 0.0089 0.0958 -0.0081 0.0038 529. (0.00032) RY*( 6) C 18 s( 0.33%)p 1.38( 0.46%)d99.99( 98.61%) f 1.78( 0.59%) 0.0000 0.0000 0.0569 -0.0061 -0.0083 0.0075 0.0093 -0.0361 0.0024 -0.0213 0.0047 -0.0014 0.0375 -0.0357 0.0501 0.1037 0.2650 0.6767 0.2955 0.5196 -0.1628 -0.2133 -0.0096 -0.1240 -0.0167 0.0229 0.0502 0.0380 -0.0246 -0.0043 0.0235 530. (0.00019) RY*( 7) C 18 s( 26.69%)p 0.53( 14.08%)d 2.03( 54.30%) f 0.18( 4.93%) 0.0000 0.0046 0.5004 -0.0642 -0.1114 0.0174 0.2159 -0.0830 -0.0158 -0.1963 -0.1099 0.0035 0.1223 -0.1456 0.2640 -0.1767 -0.2797 0.0134 0.3030 -0.1568 0.0915 -0.0357 0.4497 -0.1881 -0.0810 -0.1118 0.0747 -0.0251 -0.0921 -0.0822 -0.0938 531. (0.00017) RY*( 8) C 18 s( 4.96%)p 7.28( 36.08%)d10.45( 51.81%) f 1.44( 7.15%) 0.0000 0.0113 0.1682 0.1421 -0.0315 -0.0088 0.1060 -0.0032 0.0059 -0.1092 0.4927 0.0130 -0.0681 0.2999 0.5699 -0.1208 0.0249 0.1496 -0.1110 -0.1208 -0.1091 0.1374 -0.2470 0.1923 -0.1320 0.1365 -0.1324 0.0141 -0.1260 -0.0048 0.0429 532. (0.00014) RY*( 9) C 18 s( 0.51%)p96.30( 48.74%)d66.97( 33.90%) f33.31( 16.86%) 0.0000 0.0066 0.0501 0.0500 0.0025 -0.0062 0.0073 0.1411 -0.0019 0.0129 0.1514 -0.0235 0.1681 -0.6446 0.2429 -0.1948 -0.0345 -0.1675 -0.0448 0.1827 -0.1268 0.0611 -0.3868 -0.0889 0.2539 -0.1434 0.2277 -0.0327 0.1659 -0.0531 0.0178 533. (0.00006) RY*(10) C 18 s( 1.39%)p23.56( 32.68%)d44.52( 61.76%) f 3.01( 4.18%) 534. (0.00004) RY*(11) C 18 s( 58.10%)p 0.12( 6.70%)d 0.44( 25.47%) f 0.17( 9.73%) 535. (0.00002) RY*(12) C 18 s( 6.04%)p 4.02( 24.29%)d10.73( 64.81%) f 0.81( 4.86%) 536. (0.00003) RY*(13) C 18 s( 1.33%)p 0.75( 1.00%)d45.98( 61.05%) f27.58( 36.62%) 537. (0.00000) RY*(14) C 18 s( 0.52%)p20.30( 10.57%)d99.99( 88.24%) f 1.28( 0.67%) 538. (0.00001) RY*(15) C 18 s( 4.12%)p 4.95( 20.39%)d18.05( 74.31%) f 0.29( 1.18%) 539. (0.00001) RY*(16) C 18 s( 7.77%)p10.46( 81.29%)d 1.26( 9.80%) f 0.15( 1.14%) 540. (0.00000) RY*(17) C 18 s( 0.02%)p99.99( 2.08%)d99.99( 97.81%) f 4.70( 0.09%) 541. (0.00000) RY*(18) C 18 s( 96.90%)p 0.02( 1.81%)d 0.01( 1.22%) f 0.00( 0.06%) 542. (0.00001) RY*(19) C 18 s( 6.15%)p 2.73( 16.80%)d12.10( 74.37%) f 0.44( 2.68%) 543. (0.00000) RY*(20) C 18 s( 2.91%)p 2.37( 6.89%)d 4.78( 13.92%) f26.22( 76.29%) 544. (0.00000) RY*(21) C 18 s( 5.94%)p 1.40( 8.31%)d 1.84( 10.92%) f12.61( 74.84%) 545. (0.00001) RY*(22) C 18 s( 6.22%)p 1.36( 8.44%)d 1.73( 10.77%) f11.98( 74.57%) 546. (0.00000) RY*(23) C 18 s( 0.13%)p 6.05( 0.78%)d 7.47( 0.97%) f99.99( 98.12%) 547. (0.00000) RY*(24) C 18 s( 0.88%)p 3.58( 3.15%)d11.12( 9.77%) f98.14( 86.21%) 548. (0.00000) RY*(25) C 18 s( 0.55%)p 0.33( 0.18%)d 2.84( 1.57%) f99.99( 97.69%) 549. (0.00000) RY*(26) C 18 s( 0.51%)p 2.48( 1.25%)d 2.77( 1.40%) f99.99( 96.84%) 550. (0.00051) RY*( 1) H 19 s( 98.04%)p 0.02( 1.96%) 0.0015 0.9902 0.0027 -0.0758 0.0171 -0.1164 551. (0.00022) RY*( 2) H 19 s( 98.78%)p 0.01( 1.22%) -0.0010 0.0000 0.9939 0.0773 -0.0695 -0.0367 552. (0.00008) RY*( 3) H 19 s( 0.34%)p99.99( 99.66%) 553. (0.00006) RY*( 4) H 19 s( 0.94%)p99.99( 99.06%) 554. (0.00002) RY*( 5) H 19 s( 1.93%)p50.71( 98.07%) 555. (0.00135) RY*( 1) H 20 s( 99.56%)p 0.00( 0.44%) 0.0013 0.9978 0.0010 0.0086 0.0552 0.0354 556. (0.00034) RY*( 2) H 20 s( 94.69%)p 0.06( 5.31%) 0.0012 -0.0052 0.9731 -0.1099 -0.0342 0.1997 557. (0.00011) RY*( 3) H 20 s( 1.65%)p59.55( 98.35%) 0.0005 -0.0414 0.1217 0.7050 0.6920 -0.0875 558. (0.00005) RY*( 4) H 20 s( 2.42%)p40.32( 97.58%) 559. (0.00003) RY*( 5) H 20 s( 1.71%)p57.55( 98.29%) 560. (0.00033) RY*( 1) H 21 s( 97.56%)p 0.02( 2.44%) 0.0027 0.9877 0.0016 0.0507 -0.1006 -0.1081 561. (0.00020) RY*( 2) H 21 s( 96.39%)p 0.04( 3.61%) -0.0015 -0.0004 0.9818 -0.1002 0.0982 -0.1281 562. (0.00009) RY*( 3) H 21 s( 3.56%)p27.09( 96.44%) 563. (0.00007) RY*( 4) H 21 s( 0.01%)p 1.00( 99.99%) 564. (0.00002) RY*( 5) H 21 s( 2.53%)p38.58( 97.47%) 565. (0.00041) RY*( 1) H 22 s( 97.62%)p 0.02( 2.38%) -0.0021 0.9880 0.0006 0.0263 -0.0367 -0.1475 566. (0.00018) RY*( 2) H 22 s( 99.06%)p 0.01( 0.94%) -0.0017 -0.0055 0.9953 -0.0650 -0.0661 -0.0279 567. (0.00009) RY*( 3) H 22 s( 0.63%)p99.99( 99.37%) 568. (0.00008) RY*( 4) H 22 s( 0.52%)p99.99( 99.48%) 569. (0.00002) RY*( 5) H 22 s( 2.21%)p44.23( 97.79%) 570. (0.00031) RY*( 1) H 23 s( 97.86%)p 0.02( 2.14%) -0.0026 0.9892 0.0031 -0.0773 0.1153 -0.0457 571. (0.00020) RY*( 2) H 23 s( 99.86%)p 0.00( 0.14%) -0.0018 -0.0071 0.9993 -0.0363 0.0093 -0.0016 572. (0.00007) RY*( 3) H 23 s( 0.08%)p99.99( 99.92%) 573. (0.00005) RY*( 4) H 23 s( 0.00%)p 1.00(100.00%) 574. (0.00002) RY*( 5) H 23 s( 2.24%)p43.61( 97.76%) 575. (0.00063) RY*( 1) H 24 s( 97.41%)p 0.03( 2.59%) -0.0009 0.9869 0.0041 -0.0583 0.0745 -0.1302 576. (0.00017) RY*( 2) H 24 s( 54.13%)p 0.85( 45.87%) -0.0012 -0.0247 0.7353 0.1084 0.6493 0.1592 577. (0.00009) RY*( 3) H 24 s( 20.01%)p 4.00( 79.99%) 578. (0.00006) RY*( 4) H 24 s( 24.34%)p 3.11( 75.66%) 579. (0.00002) RY*( 5) H 24 s( 4.13%)p23.21( 95.87%) 580. (0.00047) RY*( 1) H 25 s( 97.09%)p 0.03( 2.91%) -0.0021 0.9849 -0.0307 0.0396 -0.1485 -0.0739 581. (0.00020) RY*( 2) H 25 s( 75.28%)p 0.33( 24.72%) -0.0010 0.1079 0.8609 0.0128 0.4834 0.1156 582. (0.00009) RY*( 3) H 25 s( 1.02%)p96.74( 98.98%) 583. (0.00007) RY*( 4) H 25 s( 21.15%)p 3.73( 78.85%) 584. (0.00002) RY*( 5) H 25 s( 5.49%)p17.22( 94.51%) 585. (0.00242) RY*( 1) C 26 s( 3.43%)p25.19( 86.48%)d 2.83( 9.71%) f 0.11( 0.38%) 0.0000 0.0052 0.1759 0.0577 -0.0038 -0.0209 -0.6135 0.0531 -0.0153 -0.4485 0.1159 0.0056 0.5123 -0.0887 0.0876 0.1387 -0.0907 -0.0913 -0.0851 -0.1910 -0.0322 -0.0869 -0.0028 -0.0363 -0.0237 0.0003 -0.0243 -0.0115 0.0432 -0.0143 -0.0200 586. (0.00167) RY*( 2) C 26 s( 5.25%)p 8.52( 44.70%)d 9.20( 48.25%) f 0.34( 1.80%) 0.0000 -0.0020 0.2273 0.0275 0.0069 -0.0099 -0.4769 -0.0669 0.0155 0.2031 -0.0041 -0.0056 -0.4148 -0.0377 -0.1742 0.2565 0.0541 -0.2016 -0.2334 0.4581 -0.2336 0.0273 0.0464 0.1450 -0.0488 0.0033 -0.0552 -0.0906 0.0014 -0.0646 0.0141 587. (0.00100) RY*( 3) C 26 s( 0.14%)p99.99( 56.35%)d99.99( 41.51%) f14.12( 1.99%) 0.0000 0.0013 -0.0223 0.0289 -0.0088 -0.0003 -0.0483 0.0234 -0.0045 0.5371 0.0733 -0.0032 0.4920 0.1570 -0.0288 -0.1004 -0.0173 -0.1087 0.0525 0.0461 -0.2101 0.1456 -0.4859 0.2928 -0.0964 -0.0074 0.0474 0.0272 -0.0122 -0.0209 0.0837 588. (0.00043) RY*( 4) C 26 s( 43.98%)p 0.71( 31.28%)d 0.53( 23.26%) f 0.03( 1.47%) 0.0000 0.0043 0.6566 0.0932 -0.0058 -0.0083 0.3470 -0.0342 0.0194 -0.3611 -0.2322 0.0021 -0.0398 0.0701 -0.1503 -0.0977 -0.0523 -0.1285 -0.0100 -0.0806 -0.1974 0.2613 -0.1656 0.1999 -0.0556 -0.0346 -0.0747 0.0005 0.0253 0.0322 0.0564 589. (0.00027) RY*( 5) C 26 s( 9.52%)p 3.06( 29.09%)d 5.76( 54.81%) f 0.69( 6.57%) 0.0000 -0.0039 0.2731 0.1430 0.0126 -0.0034 0.1876 -0.0078 -0.0050 0.1871 0.1653 -0.0186 0.3554 0.2582 0.0062 -0.1823 -0.0944 -0.0865 -0.3207 0.3409 0.1123 -0.0521 0.3918 -0.3325 0.0955 -0.0042 -0.1196 -0.1341 -0.0608 0.1280 -0.0648 590. (0.00018) RY*( 6) C 26 s( 4.68%)p 4.09( 19.15%)d15.57( 72.83%) f 0.71( 3.34%) 0.0000 0.0045 0.1368 0.1674 -0.0022 0.0022 -0.2444 -0.0887 -0.0053 0.2241 -0.2296 -0.0070 -0.1216 0.0787 0.0861 -0.3200 -0.0135 -0.5333 0.3751 -0.2356 0.2815 -0.0735 0.2242 0.0521 0.0593 0.1157 0.0684 0.0721 0.0413 0.0633 0.0292 591. (0.00015) RY*( 7) C 26 s( 36.96%)p 0.70( 25.91%)d 0.91( 33.69%) f 0.09( 3.44%) 0.0000 -0.0111 -0.1815 0.5794 0.0296 -0.0040 0.0220 -0.0486 -0.0111 -0.1182 0.2450 0.0122 -0.1333 -0.4052 0.2816 -0.3436 -0.0235 -0.0757 -0.2456 0.1053 0.0491 0.1596 -0.1459 0.1124 -0.0540 -0.0536 -0.0622 0.0053 -0.0310 0.0780 0.1330 592. (0.00014) RY*( 8) C 26 s( 9.16%)p 2.55( 23.32%)d 6.34( 58.02%) f 1.04( 9.50%) 0.0000 -0.0032 0.2362 0.1888 0.0122 0.0095 -0.0679 -0.1252 -0.0169 0.2172 -0.3544 -0.0018 0.0981 -0.1736 0.0110 0.1695 -0.1539 0.4499 -0.0506 0.0569 0.5177 -0.1201 -0.0252 0.1908 -0.0862 -0.2005 -0.1418 0.1208 0.0647 -0.0887 0.0256 593. (0.00007) RY*( 9) C 26 s( 13.88%)p 2.00( 27.79%)d 3.97( 55.17%) f 0.23( 3.16%) 594. (0.00006) RY*(10) C 26 s( 10.32%)p 2.65( 27.41%)d 5.75( 59.36%) f 0.28( 2.91%) 595. (0.00004) RY*(11) C 26 s( 16.96%)p 1.86( 31.61%)d 2.44( 41.36%) f 0.59( 10.07%) 596. (0.00004) RY*(12) C 26 s( 11.79%)p 2.08( 24.47%)d 5.13( 60.45%) f 0.28( 3.28%) 597. (0.00000) RY*(13) C 26 s( 99.42%)p 0.00( 0.42%)d 0.00( 0.10%) f 0.00( 0.06%) 598. (0.00001) RY*(14) C 26 s( 12.30%)p 1.26( 15.53%)d 5.34( 65.63%) f 0.53( 6.54%) 599. (0.00001) RY*(15) C 26 s( 8.29%)p 0.59( 4.90%)d10.42( 86.39%) f 0.05( 0.43%) 600. (0.00000) RY*(16) C 26 s( 4.72%)p 2.69( 12.69%)d17.37( 82.00%) f 0.12( 0.58%) 601. (0.00001) RY*(17) C 26 s( 0.10%)p99.99( 14.20%)d99.99( 81.90%) f36.35( 3.80%) 602. (0.00001) RY*(18) C 26 s( 0.52%)p99.99( 81.63%)d31.12( 16.15%) f 3.27( 1.70%) 603. (0.00001) RY*(19) C 26 s( 0.13%)p99.99( 26.26%)d99.99( 72.41%) f 9.60( 1.20%) 604. (0.00000) RY*(20) C 26 s( 1.19%)p 1.18( 1.41%)d 6.64( 7.93%) f74.93( 89.46%) 605. (0.00000) RY*(21) C 26 s( 1.11%)p 4.99( 5.52%)d 3.99( 4.41%) f80.46( 88.96%) 606. (0.00000) RY*(22) C 26 s( 4.14%)p 1.33( 5.52%)d 2.93( 12.15%) f18.86( 78.18%) 607. (0.00000) RY*(23) C 26 s( 0.26%)p 6.97( 1.80%)d15.20( 3.92%) f99.99( 94.03%) 608. (0.00000) RY*(24) C 26 s( 0.22%)p 4.41( 0.97%)d 4.50( 0.99%) f99.99( 97.82%) 609. (0.00000) RY*(25) C 26 s( 0.10%)p11.97( 1.24%)d47.37( 4.90%) f99.99( 93.76%) 610. (0.00000) RY*(26) C 26 s( 1.43%)p 0.55( 0.78%)d 1.57( 2.25%) f66.73( 95.54%) 611. (0.00265) RY*( 1) C 27 s( 6.63%)p12.42( 82.33%)d 1.58( 10.45%) f 0.09( 0.59%) 0.0000 -0.0033 0.2532 -0.0463 -0.0003 -0.0146 -0.4553 0.0358 0.0210 0.6986 -0.1428 0.0040 0.3208 -0.0515 0.0458 0.0459 0.0213 0.0326 -0.1601 -0.1011 0.0488 0.2392 0.0175 0.0550 -0.0449 0.0132 0.0127 -0.0523 0.0056 0.0248 0.0131 612. (0.00173) RY*( 2) C 27 s( 1.62%)p34.42( 55.80%)d25.78( 41.80%) f 0.48( 0.78%) 0.0000 0.0024 0.1268 0.0069 -0.0091 -0.0138 -0.5064 -0.0340 -0.0132 -0.1399 0.0217 -0.0057 -0.5272 -0.0442 -0.3075 0.2283 -0.0857 0.2901 -0.1165 0.3288 0.0530 0.0985 -0.0165 -0.2129 -0.0302 0.0073 0.0057 -0.0401 0.0393 -0.0504 0.0330 613. (0.00100) RY*( 3) C 27 s( 0.11%)p99.99( 52.33%)d99.99( 45.70%) f16.42( 1.85%) 0.0000 0.0023 0.0190 0.0271 -0.0047 0.0009 0.2386 0.0498 -0.0024 0.3415 0.0969 0.0040 -0.5670 -0.1282 0.2703 -0.1100 -0.0497 -0.1480 -0.1138 0.1108 -0.1789 0.1946 -0.4330 0.2547 0.0771 0.0216 0.0478 -0.0208 0.0197 0.0932 0.0165 614. (0.00052) RY*( 4) C 27 s( 36.19%)p 0.92( 33.14%)d 0.81( 29.44%) f 0.03( 1.23%) 0.0000 -0.0042 0.5875 -0.1289 0.0077 -0.0210 0.4887 -0.0118 -0.0170 0.2090 0.2184 -0.0039 -0.0012 -0.0172 -0.3138 0.1599 0.0038 0.2158 -0.0695 -0.0364 0.1613 -0.2838 -0.0412 -0.0974 -0.0143 0.0094 0.0776 -0.0605 0.0110 -0.0095 -0.0458 615. (0.00030) RY*( 5) C 27 s( 4.86%)p 6.05( 29.41%)d12.43( 60.45%) f 1.08( 5.28%) 0.0000 0.0050 0.1959 -0.1001 -0.0153 0.0030 -0.0075 -0.1164 0.0062 -0.3013 -0.1022 -0.0186 0.3767 0.1923 0.1380 -0.1622 -0.0675 0.2007 -0.3546 0.4743 -0.0732 0.0309 -0.3049 0.2537 0.0349 0.0053 0.1093 -0.0729 0.1589 0.0868 -0.0379 616. (0.00020) RY*( 6) C 27 s( 7.75%)p 1.17( 9.03%)d 9.37( 72.62%) f 1.37( 10.60%) 0.0000 0.0073 0.2318 -0.1537 -0.0095 0.0116 0.0100 0.1162 0.0137 -0.0626 0.2516 0.0189 -0.0656 -0.0672 0.3727 -0.1096 0.0632 -0.2446 -0.2921 0.1958 -0.2354 0.0277 0.5108 -0.2658 -0.2238 -0.0957 0.1798 0.0028 -0.0869 -0.0563 0.0611 617. (0.00016) RY*( 7) C 27 s( 23.88%)p 0.54( 12.99%)d 2.57( 61.31%) f 0.08( 1.82%) 0.0000 -0.0043 0.0503 0.4857 0.0193 -0.0042 0.1946 0.2141 -0.0130 0.0330 -0.0545 -0.0022 0.1369 0.1523 -0.3381 0.2940 -0.0634 -0.4400 0.0036 0.3447 -0.0213 0.2921 0.0886 0.0484 -0.0422 -0.0674 0.0065 -0.0071 0.0519 0.0535 0.0786 618. (0.00014) RY*( 8) C 27 s( 15.57%)p 3.19( 49.72%)d 1.97( 30.63%) f 0.26( 4.08%) 0.0000 -0.0098 0.2744 0.2812 0.0351 0.0027 -0.1568 0.1694 -0.0021 -0.1110 0.3609 -0.0024 -0.0333 0.5480 0.0610 -0.1224 0.1891 0.1957 0.1436 -0.2916 -0.2811 0.1524 -0.0749 0.0024 0.0884 0.0798 -0.0644 0.0194 -0.0718 0.1051 0.0771 619. (0.00010) RY*( 9) C 27 s( 0.64%)p71.83( 46.24%)d71.72( 46.16%) f10.81( 6.96%) 0.0000 0.0079 0.0657 0.0425 0.0159 -0.0068 0.2116 0.1101 -0.0047 0.1518 -0.4709 0.0254 -0.2554 0.3078 0.0883 -0.2901 -0.0609 0.2970 0.0953 0.1383 0.1429 0.0531 0.4573 0.1314 -0.0373 0.0378 -0.1907 0.0545 0.1612 0.0025 -0.0375 620. (0.00005) RY*(10) C 27 s( 33.50%)p 0.61( 20.32%)d 1.24( 41.40%) f 0.14( 4.77%) 621. (0.00003) RY*(11) C 27 s( 18.07%)p 1.89( 34.15%)d 2.51( 45.29%) f 0.14( 2.49%) 622. (0.00001) RY*(12) C 27 s( 0.76%)p 8.57( 6.54%)d99.99( 92.26%) f 0.58( 0.44%) 623. (0.00001) RY*(13) C 27 s( 6.80%)p11.93( 81.17%)d 1.64( 11.16%) f 0.13( 0.87%) 624. (0.00001) RY*(14) C 27 s( 6.26%)p 3.33( 20.85%)d11.47( 71.81%) f 0.17( 1.07%) 625. (0.00001) RY*(15) C 27 s( 11.61%)p 0.87( 10.08%)d 6.74( 78.23%) f 0.01( 0.08%) 626. (0.00000) RY*(16) C 27 s( 99.66%)p 0.00( 0.19%)d 0.00( 0.13%) f 0.00( 0.02%) 627. (0.00001) RY*(17) C 27 s( 7.97%)p 2.19( 17.47%)d 9.31( 74.17%) f 0.05( 0.39%) 628. (0.00000) RY*(18) C 27 s( 5.86%)p 2.02( 11.87%)d13.98( 82.00%) f 0.05( 0.27%) 629. (0.00001) RY*(19) C 27 s( 6.45%)p 1.95( 12.58%)d12.53( 80.85%) f 0.02( 0.12%) 630. (0.00000) RY*(20) C 27 s( 0.90%)p 2.98( 2.68%)d 6.99( 6.28%) f99.99( 90.14%) 631. (0.00000) RY*(21) C 27 s( 0.26%)p 2.52( 0.65%)d 7.76( 2.00%) f99.99( 97.09%) 632. (0.00000) RY*(22) C 27 s( 0.91%)p 5.91( 5.35%)d 6.51( 5.90%) f96.93( 87.84%) 633. (0.00000) RY*(23) C 27 s( 0.52%)p 1.04( 0.54%)d 3.17( 1.65%) f99.99( 97.28%) 634. (0.00000) RY*(24) C 27 s( 0.15%)p26.59( 3.87%)d24.14( 3.51%) f99.99( 92.47%) 635. (0.00000) RY*(25) C 27 s( 2.65%)p 0.08( 0.21%)d 1.00( 2.64%) f35.64( 94.50%) 636. (0.00000) RY*(26) C 27 s( 0.41%)p 2.24( 0.92%)d 4.13( 1.70%) f99.99( 96.97%) 637. (0.00028) RY*( 1) H 28 s( 98.14%)p 0.02( 1.86%) -0.0024 0.9906 0.0109 -0.1172 0.0595 -0.0360 638. (0.00020) RY*( 2) H 28 s( 99.63%)p 0.00( 0.37%) -0.0023 -0.0176 0.9980 -0.0243 0.0538 -0.0143 639. (0.00008) RY*( 3) H 28 s( 0.12%)p99.99( 99.88%) 640. (0.00005) RY*( 4) H 28 s( 0.00%)p 1.00(100.00%) 641. (0.00002) RY*( 5) H 28 s( 2.15%)p45.55( 97.85%) 642. (0.00139) RY*( 1) H 29 s( 99.99%)p 0.00( 0.01%) 0.0014 0.9999 -0.0018 -0.0022 0.0101 -0.0065 643. (0.00027) RY*( 2) H 29 s( 96.03%)p 0.04( 3.97%) 0.0009 0.0033 0.9799 -0.0537 -0.0514 0.1850 644. (0.00008) RY*( 3) H 29 s( 0.88%)p99.99( 99.12%) 645. (0.00006) RY*( 4) H 29 s( 2.04%)p48.06( 97.96%) 646. (0.00002) RY*( 5) H 29 s( 1.10%)p89.64( 98.90%) 647. (0.00128) RY*( 1) H 30 s( 99.72%)p 0.00( 0.28%) 0.0010 0.9986 0.0023 -0.0133 -0.0082 -0.0503 648. (0.00030) RY*( 2) H 30 s( 95.50%)p 0.05( 4.50%) 0.0015 -0.0113 0.9772 0.0634 0.0254 -0.2010 649. (0.00010) RY*( 3) H 30 s( 0.61%)p99.99( 99.39%) 650. (0.00004) RY*( 4) H 30 s( 0.10%)p99.99( 99.90%) 651. (0.00003) RY*( 5) H 30 s( 4.11%)p23.34( 95.89%) 652. (0.00066) RY*( 1) H 31 s( 95.87%)p 0.04( 4.13%) -0.0012 0.9791 0.0065 0.1862 -0.0801 0.0160 653. (0.00014) RY*( 2) H 31 s( 3.07%)p31.52( 96.93%) -0.0002 -0.0516 0.1676 0.0762 -0.5962 -0.7798 654. (0.00012) RY*( 3) H 31 s( 69.84%)p 0.43( 30.16%) -0.0066 -0.0683 0.8329 0.1640 -0.3006 0.4293 655. (0.00006) RY*( 4) H 31 s( 24.39%)p 3.10( 75.61%) 656. (0.00001) RY*( 5) H 31 s( 6.87%)p13.55( 93.13%) 657. (0.00082) RY*( 1) H 32 s( 96.25%)p 0.04( 3.75%) -0.0011 0.9811 0.0031 -0.1372 -0.1358 0.0149 658. (0.00014) RY*( 2) H 32 s( 3.04%)p31.88( 96.96%) -0.0003 0.0638 0.1623 -0.0730 0.6222 0.7597 659. (0.00011) RY*( 3) H 32 s( 72.65%)p 0.38( 27.35%) -0.0045 -0.0734 0.8492 -0.0098 -0.4769 0.2144 660. (0.00005) RY*( 4) H 32 s( 25.73%)p 2.89( 74.27%) 661. (0.00002) RY*( 5) H 32 s( 2.37%)p41.19( 97.63%) 662. (0.00083) RY*( 1) H 33 s( 97.05%)p 0.03( 2.95%) -0.0014 0.9851 0.0035 0.0592 -0.1609 -0.0109 663. (0.00014) RY*( 2) H 33 s( 1.57%)p62.60( 98.43%) 0.0008 0.0505 0.1148 0.3356 0.4889 -0.7954 664. (0.00011) RY*( 3) H 33 s( 78.41%)p 0.28( 21.59%) -0.0040 -0.0610 0.8834 -0.1525 -0.3978 -0.1853 665. (0.00005) RY*( 4) H 33 s( 21.39%)p 3.68( 78.61%) 666. (0.00002) RY*( 5) H 33 s( 1.62%)p60.68( 98.38%) 667. (0.00060) RY*( 1) H 34 s( 95.53%)p 0.05( 4.47%) -0.0017 0.9773 -0.0087 0.0067 0.0328 0.2088 668. (0.00019) RY*( 2) H 34 s( 59.47%)p 0.68( 40.53%) -0.0025 0.0378 0.7703 0.0285 0.5897 -0.2381 669. (0.00005) RY*( 3) H 34 s( 28.76%)p 2.48( 71.24%) 670. (0.00005) RY*( 4) H 34 s( 6.55%)p14.28( 93.45%) 671. (0.00002) RY*( 5) H 34 s( 9.73%)p 9.28( 90.27%) 672. (0.00056) RY*( 1) H 35 s( 97.43%)p 0.03( 2.57%) -0.0010 0.9870 -0.0097 -0.1550 -0.0263 0.0311 673. (0.00017) RY*( 2) H 35 s( 72.76%)p 0.37( 27.24%) 0.0003 0.0402 0.8520 0.0823 0.4750 -0.1999 674. (0.00006) RY*( 3) H 35 s( 12.76%)p 6.84( 87.24%) 675. (0.00006) RY*( 4) H 35 s( 11.06%)p 8.04( 88.94%) 676. (0.00001) RY*( 5) H 35 s( 6.02%)p15.62( 93.98%) 677. (0.00034) RY*( 1) H 36 s( 96.48%)p 0.04( 3.52%) -0.0033 0.9822 0.0084 -0.0670 0.0059 -0.1751 678. (0.00019) RY*( 2) H 36 s( 99.42%)p 0.01( 0.58%) -0.0023 -0.0198 0.9969 -0.0405 0.0457 -0.0457 679. (0.00007) RY*( 3) H 36 s( 0.12%)p99.99( 99.88%) 680. (0.00007) RY*( 4) H 36 s( 0.19%)p99.99( 99.81%) 681. (0.00002) RY*( 5) H 36 s( 3.84%)p25.07( 96.16%) 682. (0.00034) RY*( 1) H 37 s( 97.14%)p 0.03( 2.86%) -0.0029 0.9856 0.0023 -0.0880 0.0662 0.1283 683. (0.00019) RY*( 2) H 37 s( 99.69%)p 0.00( 0.31%) -0.0018 -0.0080 0.9984 0.0155 0.0430 0.0322 684. (0.00008) RY*( 3) H 37 s( 0.09%)p99.99( 99.91%) 685. (0.00008) RY*( 4) H 37 s( 0.11%)p99.99( 99.89%) 686. (0.00002) RY*( 5) H 37 s( 3.01%)p32.19( 96.99%) 687. (0.00629) RY*( 1) C 38 s( 1.32%)p70.88( 93.34%)d 3.87( 5.09%) f 0.19( 0.25%) 0.0000 0.0308 0.1062 -0.0300 -0.0059 0.0236 -0.8188 -0.0585 -0.0002 0.0681 0.0033 -0.0148 0.5029 0.0343 0.0355 0.0048 0.0512 0.1010 0.0363 -0.0446 0.0509 -0.1523 0.0745 -0.0466 0.0276 -0.0024 0.0134 0.0053 -0.0075 -0.0381 -0.0011 688. (0.00334) RY*( 2) C 38 s( 49.19%)p 0.51( 25.27%)d 0.50( 24.64%) f 0.02( 0.90%) 0.0000 -0.0110 0.6953 0.0912 0.0019 -0.0384 -0.0822 -0.0474 -0.0166 -0.4290 -0.0508 0.0236 -0.2228 -0.0716 -0.1720 0.0752 -0.4030 0.1409 0.1125 -0.0608 0.0653 -0.0020 0.0751 -0.0514 0.0092 0.0644 0.0022 -0.0481 0.0119 0.0464 0.0112 689. (0.00206) RY*( 3) C 38 s( 24.21%)p 2.32( 56.19%)d 0.80( 19.39%) f 0.01( 0.21%) 0.0000 0.0058 0.4816 0.1007 0.0009 -0.0195 0.4176 0.0896 0.0030 0.2653 0.0174 0.0149 0.5503 0.0731 -0.0776 -0.0041 0.1525 -0.0591 0.0309 -0.0065 0.2273 -0.1187 -0.2888 0.1044 -0.0143 -0.0160 -0.0215 -0.0241 -0.0068 0.0238 -0.0016 690. (0.00149) RY*( 4) C 38 s( 3.39%)p25.29( 85.77%)d 3.14( 10.63%) f 0.06( 0.21%) 0.0000 -0.0042 0.1840 0.0019 0.0050 -0.0099 -0.1672 -0.0281 0.0225 0.8178 -0.0806 -0.0021 -0.3877 -0.0523 -0.2793 0.0363 -0.1270 0.0503 0.0588 0.0188 -0.0618 0.0193 -0.0070 -0.0174 0.0183 0.0111 0.0016 -0.0105 0.0265 0.0236 -0.0156 691. (0.00111) RY*( 5) C 38 s( 18.74%)p 0.06( 1.15%)d 4.17( 78.13%) f 0.11( 1.99%) 0.0000 0.0247 0.3907 0.1845 0.0063 0.0055 -0.0662 0.0117 0.0179 0.0423 -0.0031 -0.0103 -0.0676 -0.0107 0.4388 -0.0839 0.3250 -0.2173 -0.1994 0.0308 -0.5843 0.2026 0.0661 -0.0371 -0.0440 0.0267 -0.0299 -0.0496 0.0534 0.1051 0.0038 692. (0.00065) RY*( 6) C 38 s( 1.05%)p 6.38( 6.67%)d86.47( 90.39%) f 1.81( 1.90%) 0.0000 0.0030 0.1012 -0.0091 -0.0109 -0.0208 0.1337 0.0574 0.0321 0.1984 0.0275 0.0102 -0.0609 -0.0132 0.5893 -0.0603 -0.1208 0.0431 0.0331 0.0638 0.4126 -0.1921 0.5503 -0.1457 -0.0034 -0.0145 0.0195 0.0738 0.0234 -0.1104 0.0132 693. (0.00048) RY*( 7) C 38 s( 1.83%)p 2.10( 3.86%)d51.05( 93.65%) f 0.36( 0.66%) 0.0000 0.0139 -0.0179 0.1325 -0.0162 -0.0048 0.0325 0.0775 -0.0074 -0.0006 -0.1177 -0.0053 -0.0313 0.1288 -0.1165 -0.2783 0.2338 -0.0014 0.3726 -0.7272 0.0038 0.1142 0.2832 0.1729 -0.0393 0.0191 0.0535 0.0119 -0.0352 -0.0059 -0.0207 694. (0.00035) RY*( 8) C 38 s( 6.15%)p 1.88( 11.54%)d13.26( 81.62%) f 0.11( 0.69%) 0.0000 0.0186 -0.0119 0.2460 -0.0234 0.0018 -0.0272 0.0974 -0.0132 -0.0895 -0.2324 -0.0005 -0.0972 0.1832 -0.1542 0.5102 0.3894 -0.1993 0.4109 0.3169 0.0351 -0.1503 0.1919 -0.1040 -0.0046 -0.0044 -0.0240 0.0026 0.0218 -0.0026 0.0760 695. (0.00026) RY*( 9) C 38 s( 0.61%)p18.96( 11.64%)d99.99( 84.59%) f 5.15( 3.16%) 0.0000 0.0097 0.0642 0.0434 -0.0064 -0.0023 -0.0070 -0.0092 -0.0348 -0.0675 0.3259 0.0047 -0.0619 0.0204 -0.2904 -0.6657 0.2238 0.0254 0.1709 0.4212 -0.0016 -0.1047 0.1496 -0.1664 0.0322 0.0234 -0.0978 0.0728 -0.1119 0.0398 -0.0324 696. (0.00021) RY*(10) C 38 s( 3.49%)p 7.55( 26.38%)d18.18( 63.50%) f 1.90( 6.63%) 0.0000 0.0127 0.1506 -0.1099 -0.0038 -0.0154 -0.2030 0.1450 0.0039 -0.1020 0.1640 -0.0132 -0.4047 0.0084 0.0381 0.0100 0.3684 -0.1340 -0.2923 -0.0869 0.3286 -0.2884 -0.1939 0.3975 0.0735 -0.1818 0.1136 0.1052 -0.0551 0.0072 0.0280 697. (0.00012) RY*(11) C 38 s( 0.34%)p65.83( 22.63%)d99.99( 72.55%) f13.03( 4.48%) 0.0000 0.0113 0.0433 -0.0332 -0.0184 0.0014 0.1083 -0.1453 0.0077 0.0159 0.3572 0.0092 0.1038 -0.2339 -0.3496 0.3040 0.2585 0.0614 -0.4195 -0.1606 0.0442 0.1195 0.4373 -0.1759 0.0285 0.1160 0.0593 -0.1180 -0.0684 -0.0381 0.0833 698. (0.00010) RY*(12) C 38 s( 33.46%)p 0.87( 29.09%)d 0.74( 24.68%) f 0.38( 12.77%) 699. (0.00008) RY*(13) C 38 s( 23.67%)p 0.83( 19.53%)d 1.46( 34.68%) f 0.93( 22.12%) 700. (0.00005) RY*(14) C 38 s( 5.90%)p 4.40( 25.99%)d10.07( 59.42%) f 1.47( 8.69%) 701. (0.00006) RY*(15) C 38 s( 9.23%)p 3.22( 29.71%)d 5.54( 51.16%) f 1.07( 9.90%) 702. (0.00001) RY*(16) C 38 s( 1.16%)p47.06( 54.61%)d31.94( 37.06%) f 6.17( 7.16%) 703. (0.00002) RY*(17) C 38 s( 8.64%)p 3.65( 31.57%)d 4.19( 36.26%) f 2.72( 23.52%) 704. (0.00002) RY*(18) C 38 s( 9.88%)p 0.46( 4.55%)d 0.41( 4.05%) f 8.25( 81.52%) 705. (0.00001) RY*(19) C 38 s( 1.01%)p11.75( 11.90%)d84.75( 85.78%) f 1.30( 1.31%) 706. (0.00001) RY*(20) C 38 s( 1.67%)p 0.38( 0.62%)d 1.83( 3.05%) f56.83( 94.66%) 707. (0.00000) RY*(21) C 38 s( 1.10%)p 4.83( 5.32%)d 3.15( 3.47%) f81.90( 90.12%) 708. (0.00000) RY*(22) C 38 s( 1.08%)p 8.52( 9.18%)d 3.94( 4.25%) f79.36( 85.50%) 709. (0.00000) RY*(23) C 38 s( 89.43%)p 0.00( 0.28%)d 0.01( 0.82%) f 0.11( 9.47%) 710. (0.00001) RY*(24) C 38 s( 0.01%)p99.99( 17.34%)d99.99( 5.34%) f99.99( 77.31%) 711. (0.00000) RY*(25) C 38 s( 3.15%)p 2.26( 7.11%)d 4.86( 15.32%) f23.63( 74.42%) 712. (0.00001) RY*(26) C 38 s( 0.40%)p23.18( 9.30%)d24.74( 9.93%) f99.99( 80.37%) 713. (0.00646) RY*( 1) C 39 s( 2.17%)p39.72( 86.24%)d 5.32( 11.55%) f 0.01( 0.03%) 0.0000 0.0022 0.1463 0.0172 -0.0026 -0.0105 -0.4439 0.0046 0.0145 0.7971 0.0305 0.0085 0.1694 -0.0041 0.1320 -0.2119 -0.0288 0.0945 -0.0921 0.1048 -0.0006 -0.1335 0.0225 -0.0752 0.0102 0.0027 -0.0052 -0.0004 -0.0009 0.0025 -0.0128 714. (0.00195) RY*( 2) C 39 s( 0.43%)p99.99( 82.45%)d39.04( 16.76%) f 0.85( 0.36%) 0.0000 0.0046 0.0653 0.0021 -0.0024 0.0156 -0.6152 -0.0773 0.0106 -0.4790 -0.0526 -0.0129 0.4436 0.1025 0.1720 -0.0694 0.2255 -0.0623 -0.1283 0.0619 -0.2137 0.1037 0.0027 0.0416 0.0291 -0.0026 0.0284 -0.0387 0.0123 -0.0105 0.0149 715. (0.00133) RY*( 3) C 39 s( 25.83%)p 1.61( 41.49%)d 1.20( 30.98%) f 0.07( 1.70%) 0.0000 -0.0022 0.4817 -0.1620 0.0036 0.0020 0.3500 0.0319 -0.0003 0.1428 -0.0673 0.0042 0.5074 -0.0945 -0.1962 0.1838 0.1095 0.0304 0.2403 -0.0230 -0.3494 0.1758 -0.1046 -0.0487 -0.0072 0.0369 0.0229 -0.0674 0.0335 0.0621 -0.0742 716. (0.00127) RY*( 4) C 39 s( 24.90%)p 1.83( 45.57%)d 1.12( 27.88%) f 0.07( 1.66%) 0.0000 0.0001 0.4764 -0.1484 0.0013 -0.0035 -0.2789 0.1016 -0.0033 0.0020 -0.0383 0.0004 -0.5971 0.0976 -0.3207 0.0606 0.2153 -0.1046 -0.1031 -0.0320 -0.1748 0.0444 -0.1392 0.2266 0.0315 -0.0269 -0.0637 -0.0544 0.0709 0.0520 -0.0103 717. (0.00085) RY*( 5) C 39 s( 0.48%)p41.82( 19.92%)d99.99( 77.75%) f 3.90( 1.86%) 0.0000 -0.0163 0.0546 -0.0387 0.0036 0.0212 -0.3283 0.1664 0.0106 -0.1189 0.0306 -0.0146 0.2091 -0.0645 -0.4259 0.3000 -0.3736 0.1970 0.1811 -0.2311 0.3351 -0.3303 -0.1345 0.0444 -0.0719 0.0051 0.0025 0.0074 -0.0556 0.0447 0.0906 718. (0.00034) RY*( 6) C 39 s( 0.03%)p99.99( 5.51%)d99.99( 94.08%) f14.86( 0.38%) 0.0000 -0.0001 0.0085 0.0135 0.0021 0.0011 0.1148 0.0868 -0.0009 0.0237 0.0131 0.0027 0.1254 0.1337 0.0951 -0.3116 -0.1731 -0.2404 0.1549 -0.2517 -0.1888 -0.2873 0.1860 0.7119 -0.0180 0.0386 -0.0064 -0.0174 -0.0061 -0.0401 0.0055 719. (0.00017) RY*( 7) C 39 s( 40.55%)p 0.34( 13.74%)d 1.09( 44.08%) f 0.04( 1.63%) 0.0000 -0.0034 0.6302 0.0882 -0.0228 0.0175 0.1279 -0.2026 -0.0210 -0.1822 -0.1506 -0.0060 -0.0178 0.1518 0.2565 -0.0881 -0.4151 0.0757 -0.2424 0.0883 0.2877 -0.0354 0.1825 -0.0728 -0.0342 -0.0018 0.0359 0.0356 0.0192 -0.0454 -0.1007 720. (0.00016) RY*( 8) C 39 s( 4.20%)p 9.61( 40.40%)d11.48( 48.29%) f 1.69( 7.10%) 0.0000 0.0065 0.1905 0.0756 -0.0031 0.0174 0.0034 0.5320 -0.0047 -0.0458 0.1852 -0.0096 0.0856 -0.2772 0.1060 -0.0911 0.3239 -0.1886 0.1405 0.0824 0.5009 0.1171 0.1647 0.0680 0.0601 -0.0947 0.0426 0.0372 0.1950 -0.0892 -0.0962 721. (0.00011) RY*( 9) C 39 s( 0.63%)p49.29( 31.19%)d98.32( 62.21%) f 9.43( 5.97%) 0.0000 0.0008 -0.0062 0.0725 0.0320 -0.0129 0.2379 0.4229 -0.0055 -0.0457 0.1141 0.0067 0.1401 0.2037 0.0383 0.0132 0.0857 0.1686 -0.5265 0.1865 -0.0612 -0.3144 -0.4064 0.0700 0.1748 -0.0264 -0.0093 -0.0548 -0.1588 -0.0042 -0.0096 722. (0.00008) RY*(10) C 39 s( 37.41%)p 0.72( 26.75%)d 0.47( 17.63%) f 0.49( 18.22%) 723. (0.00005) RY*(11) C 39 s( 3.92%)p 6.78( 26.58%)d17.32( 67.89%) f 0.41( 1.61%) 724. (0.00006) RY*(12) C 39 s( 0.32%)p87.36( 27.83%)d99.99( 63.44%) f26.42( 8.42%) 725. (0.00002) RY*(13) C 39 s( 4.27%)p 1.13( 4.81%)d12.65( 53.96%) f 8.66( 36.96%) 726. (0.00003) RY*(14) C 39 s( 4.93%)p 4.64( 22.92%)d11.96( 58.99%) f 2.67( 13.16%) 727. (0.00002) RY*(15) C 39 s( 2.47%)p12.70( 31.35%)d21.02( 51.90%) f 5.79( 14.28%) 728. (0.00001) RY*(16) C 39 s( 4.75%)p 1.94( 9.24%)d17.95( 85.29%) f 0.15( 0.72%) 729. (0.00002) RY*(17) C 39 s( 30.82%)p 1.74( 53.62%)d 0.29( 8.97%) f 0.21( 6.59%) 730. (0.00000) RY*(18) C 39 s( 0.08%)p36.11( 2.86%)d99.99( 96.50%) f 7.06( 0.56%) 731. (0.00000) RY*(19) C 39 s( 96.94%)p 0.01( 0.59%)d 0.02( 1.73%) f 0.01( 0.75%) 732. (0.00000) RY*(20) C 39 s( 0.03%)p95.56( 3.22%)d99.99( 11.16%) f99.99( 85.58%) 733. (0.00000) RY*(21) C 39 s( 0.11%)p42.19( 4.48%)d16.09( 1.71%) f99.99( 93.71%) 734. (0.00000) RY*(22) C 39 s( 1.57%)p 3.56( 5.59%)d13.81( 21.69%) f45.28( 71.14%) 735. (0.00000) RY*(23) C 39 s( 2.57%)p 1.46( 3.77%)d 1.81( 4.66%) f34.56( 88.99%) 736. (0.00000) RY*(24) C 39 s( 7.74%)p 0.48( 3.70%)d 1.26( 9.72%) f10.19( 78.84%) 737. (0.00000) RY*(25) C 39 s( 1.15%)p 1.79( 2.06%)d 2.55( 2.93%) f81.57( 93.86%) 738. (0.00001) RY*(26) C 39 s( 1.74%)p 2.54( 4.41%)d16.10( 27.98%) f37.90( 65.87%) 739. (0.00664) RY*( 1) C 40 s( 2.00%)p43.35( 86.91%)d 5.51( 11.05%) f 0.02( 0.04%) 0.0000 0.0022 0.1401 0.0200 -0.0020 -0.0115 -0.4239 0.0040 -0.0125 -0.7160 -0.0396 0.0101 0.4180 0.0102 -0.1267 0.2142 0.0177 0.0231 0.0868 -0.1669 -0.0215 -0.1031 -0.0333 0.0073 0.0022 0.0005 0.0094 -0.0113 0.0030 -0.0002 0.0123 740. (0.00194) RY*( 2) C 40 s( 0.16%)p99.99( 81.12%)d99.99( 18.31%) f 2.45( 0.40%) 0.0000 0.0050 -0.0166 0.0363 -0.0025 0.0154 -0.6092 -0.1032 -0.0126 0.5850 0.0718 -0.0081 0.2741 0.0800 -0.1742 0.0821 0.2675 -0.0879 0.0874 -0.0260 -0.2068 0.1001 -0.0487 0.0574 0.0500 0.0021 -0.0052 -0.0061 -0.0083 -0.0156 -0.0333 741. (0.00152) RY*( 3) C 40 s( 44.12%)p 0.31( 13.57%)d 0.91( 39.98%) f 0.05( 2.33%) 0.0000 -0.0009 0.6348 -0.1953 0.0026 0.0039 0.1768 0.0255 0.0029 0.0275 0.0466 0.0064 0.3046 -0.0900 0.2444 -0.1313 0.1021 0.0380 -0.3362 0.0954 -0.3777 0.2077 0.0446 -0.0310 0.0128 0.0483 -0.0329 -0.1024 -0.0189 0.0757 0.0562 742. (0.00129) RY*( 4) C 40 s( 7.26%)p10.12( 73.50%)d 2.50( 18.19%) f 0.14( 1.04%) 0.0000 -0.0001 0.2600 -0.0707 -0.0009 -0.0085 -0.4639 0.0850 -0.0033 -0.1631 0.0794 -0.0130 -0.6843 0.1061 0.2984 -0.0771 0.0677 -0.0684 0.0355 0.1253 -0.1108 -0.0234 -0.1712 0.1363 -0.0172 -0.0068 0.0360 -0.0457 -0.0471 0.0628 -0.0231 743. (0.00079) RY*( 5) C 40 s( 0.49%)p46.70( 22.83%)d99.99( 74.53%) f 4.39( 2.15%) 0.0000 0.0161 -0.0144 0.0664 -0.0033 -0.0210 0.3419 -0.1305 0.0156 -0.1864 0.0633 0.0107 -0.2273 0.0565 -0.3108 0.2715 0.4739 -0.2913 0.1825 -0.1107 -0.3083 0.3328 -0.0327 0.1145 0.0621 0.0231 0.0534 -0.0410 -0.0816 -0.0346 0.0684 744. (0.00036) RY*( 6) C 40 s( 0.42%)p 6.19( 2.59%)d99.99( 96.60%) f 0.94( 0.39%) 0.0000 -0.0004 0.0644 0.0030 -0.0036 -0.0053 0.0738 0.0691 0.0004 0.0187 0.0344 -0.0094 0.0695 0.0958 -0.1673 0.1864 -0.1345 -0.3328 -0.0798 0.4916 -0.1252 -0.4614 0.2665 0.4762 -0.0062 0.0447 -0.0221 -0.0052 0.0118 -0.0300 -0.0184 745. (0.00016) RY*( 7) C 40 s( 46.82%)p 0.11( 5.04%)d 0.92( 43.26%) f 0.10( 4.88%) 0.0000 0.0007 0.6380 0.2458 -0.0267 0.0224 0.0420 0.0730 0.0172 0.1566 0.1145 -0.0183 -0.0645 0.0203 -0.2327 0.0404 -0.0569 -0.0218 0.3475 -0.0874 0.4572 -0.0145 0.1710 -0.0784 0.0013 0.0257 -0.0216 0.0686 -0.1454 -0.0099 0.1475 746. (0.00015) RY*( 8) C 40 s( 3.38%)p 6.54( 22.14%)d21.02( 71.12%) f 0.99( 3.35%) 0.0000 -0.0104 0.1622 0.0859 -0.0070 -0.0089 0.0388 -0.4162 0.0111 0.0219 0.1036 0.0034 -0.1446 0.1198 -0.3789 -0.0378 -0.5120 0.2271 0.0271 -0.0471 -0.4133 -0.0976 -0.2426 -0.1015 -0.0321 -0.0520 0.0340 0.0168 0.1450 -0.0789 -0.0336 747. (0.00011) RY*( 9) C 40 s( 14.21%)p 3.54( 50.34%)d 1.95( 27.67%) f 0.55( 7.78%) 0.0000 0.0018 0.0240 0.3751 0.0287 -0.0070 0.1487 -0.2497 0.0028 -0.0530 0.3305 0.0010 0.1560 0.5314 0.2892 -0.1268 0.2899 0.0128 -0.0801 -0.0140 0.1341 -0.1948 -0.1690 0.0413 0.0160 -0.0666 -0.0330 0.1106 0.2017 0.0681 -0.1202 748. (0.00008) RY*(10) C 40 s( 6.61%)p 3.89( 25.71%)d 9.16( 60.58%) f 1.07( 7.09%) 749. (0.00006) RY*(11) C 40 s( 24.95%)p 1.87( 46.62%)d 0.71( 17.62%) f 0.43( 10.80%) 750. (0.00004) RY*(12) C 40 s( 0.49%)p19.86( 9.82%)d99.99( 78.35%) f22.91( 11.33%) 751. (0.00005) RY*(13) C 40 s( 12.52%)p 3.12( 39.11%)d 3.41( 42.65%) f 0.46( 5.72%) 752. (0.00002) RY*(14) C 40 s( 0.63%)p41.10( 25.97%)d71.50( 45.18%) f44.66( 28.22%) 753. (0.00003) RY*(15) C 40 s( 18.28%)p 3.61( 65.90%)d 0.59( 10.73%) f 0.28( 5.10%) 754. (0.00000) RY*(16) C 40 s( 3.72%)p 0.77( 2.88%)d25.07( 93.26%) f 0.04( 0.14%) 755. (0.00001) RY*(17) C 40 s( 0.86%)p 6.23( 5.35%)d99.99( 92.57%) f 1.42( 1.22%) 756. (0.00000) RY*(18) C 40 s( 97.53%)p 0.01( 1.31%)d 0.01( 0.85%) f 0.00( 0.31%) 757. (0.00000) RY*(19) C 40 s( 0.99%)p 2.17( 2.15%)d97.61( 96.67%) f 0.20( 0.20%) 758. (0.00000) RY*(20) C 40 s( 0.45%)p12.65( 5.65%)d20.12( 8.99%) f99.99( 84.92%) 759. (0.00000) RY*(21) C 40 s( 0.46%)p 5.50( 2.53%)d 5.72( 2.63%) f99.99( 94.38%) 760. (0.00000) RY*(22) C 40 s( 0.10%)p 9.28( 0.97%)d55.03( 5.75%) f99.99( 93.17%) 761. (0.00000) RY*(23) C 40 s( 3.93%)p 0.33( 1.31%)d 1.23( 4.83%) f22.87( 89.92%) 762. (0.00001) RY*(24) C 40 s( 6.60%)p 0.55( 3.61%)d 1.21( 7.97%) f12.39( 81.82%) 763. (0.00000) RY*(25) C 40 s( 0.49%)p 3.31( 1.62%)d 6.71( 3.29%) f99.99( 94.60%) 764. (0.00001) RY*(26) C 40 s( 2.55%)p 0.67( 1.71%)d10.62( 27.09%) f26.91( 68.64%) 765. (0.00523) RY*( 1) C 41 s( 2.51%)p33.21( 83.39%)d 5.56( 13.97%) f 0.05( 0.13%) 0.0000 0.0058 0.1476 0.0568 0.0074 0.0074 0.3206 0.0016 0.0207 0.7684 0.0722 -0.0090 -0.3670 -0.0122 0.0012 0.2006 -0.0422 0.0523 0.0389 -0.1812 0.1364 -0.1955 0.0525 -0.0321 0.0087 0.0023 0.0182 -0.0183 -0.0071 -0.0060 0.0222 766. (0.00189) RY*( 2) C 41 s( 0.01%)p99.99( 92.61%)d99.99( 7.27%) f11.02( 0.11%) 0.0000 0.0023 0.0079 -0.0054 -0.0022 0.0238 -0.7105 -0.2026 -0.0208 0.4216 0.1828 -0.0114 0.3973 0.1004 0.0911 -0.0882 -0.0519 0.0645 -0.0107 0.0201 0.1561 -0.1363 0.0599 -0.0521 -0.0113 0.0050 0.0054 -0.0015 -0.0174 0.0040 0.0249 767. (0.00119) RY*( 3) C 41 s( 0.02%)p99.99( 82.28%)d99.99( 16.95%) f43.95( 0.75%) 0.0000 0.0000 0.0130 -0.0007 0.0007 0.0078 0.5046 -0.0617 0.0030 0.1405 -0.0170 0.0132 0.7326 -0.0859 0.1949 -0.0926 0.0506 -0.0146 0.2061 -0.1001 0.0450 -0.0101 -0.2380 0.0942 0.0055 0.0416 -0.0501 -0.0053 0.0318 -0.0339 0.0327 768. (0.00094) RY*( 4) C 41 s( 66.16%)p 0.02( 1.05%)d 0.49( 32.12%) f 0.01( 0.67%) 0.0000 -0.0070 0.7979 -0.1573 0.0115 -0.0068 0.0381 0.0622 -0.0009 -0.0260 0.0343 0.0047 -0.0383 -0.0419 0.3030 -0.2968 -0.1126 0.1005 -0.2515 0.2201 -0.0443 0.0688 -0.0043 -0.0126 0.0047 -0.0189 0.0202 0.0396 -0.0020 -0.0658 -0.0033 769. (0.00050) RY*( 5) C 41 s( 0.57%)p23.93( 13.57%)d99.99( 83.71%) f 3.78( 2.14%) 0.0000 -0.0091 0.0588 0.0316 0.0337 0.0233 -0.1341 -0.0082 -0.0157 0.3231 -0.0995 -0.0123 0.0293 0.0397 -0.1074 0.1753 0.0968 -0.2335 -0.1219 0.0144 -0.4845 0.6007 -0.2698 0.2181 0.0342 0.0027 -0.0722 0.0598 -0.0209 -0.0088 -0.1047 770. (0.00031) RY*( 6) C 41 s( 0.17%)p 7.79( 1.35%)d99.99( 97.25%) f 7.08( 1.23%) 0.0000 -0.0018 0.0245 0.0336 0.0008 -0.0046 -0.0038 -0.0966 -0.0021 0.0013 0.0005 -0.0037 -0.0182 -0.0613 0.1134 0.1728 -0.2501 -0.3370 0.2711 0.4617 -0.2499 -0.3746 0.1870 0.4790 0.0591 -0.0233 -0.0423 0.0477 0.0365 0.0342 0.0407 771. (0.00015) RY*( 7) C 41 s( 2.62%)p31.94( 83.58%)d 2.16( 5.65%) f 3.12( 8.16%) 0.0000 0.0023 -0.0450 0.1553 0.0027 0.0139 -0.1828 0.6610 -0.0041 0.1324 -0.4746 -0.0095 0.0926 -0.3374 0.1552 -0.0196 0.1052 -0.0734 -0.0377 0.0069 0.0179 -0.0790 0.0865 -0.0048 0.0341 0.0261 0.1108 -0.1124 -0.1117 -0.0053 0.2057 772. (0.00012) RY*( 8) C 41 s( 26.54%)p 0.29( 7.60%)d 2.19( 58.12%) f 0.29( 7.73%) 0.0000 0.0029 0.5011 0.0599 -0.1036 -0.0024 -0.1121 0.1043 -0.0229 -0.1249 0.0758 0.0075 0.1276 -0.1198 -0.5423 0.2286 -0.0348 -0.1102 0.4055 -0.1567 0.1602 0.0790 0.0248 -0.0101 -0.0856 0.0385 -0.0016 -0.1470 0.0464 0.1928 0.0871 773. (0.00005) RY*( 9) C 41 s( 2.04%)p 2.25( 4.60%)d44.50( 90.73%) f 1.29( 2.63%) 774. (0.00006) RY*(10) C 41 s( 0.40%)p45.43( 18.09%)d99.99( 78.21%) f 8.28( 3.30%) 775. (0.00004) RY*(11) C 41 s( 82.63%)p 0.05( 3.88%)d 0.09( 7.44%) f 0.07( 6.05%) 776. (0.00003) RY*(12) C 41 s( 4.39%)p 6.85( 30.03%)d11.28( 49.47%) f 3.68( 16.12%) 777. (0.00001) RY*(13) C 41 s( 0.09%)p99.99( 93.68%)d56.48( 5.25%) f10.54( 0.98%) 778. (0.00000) RY*(14) C 41 s( 0.06%)p99.99( 10.28%)d99.99( 88.46%) f19.72( 1.21%) 779. (0.00000) RY*(15) C 41 s( 2.37%)p14.24( 33.74%)d26.49( 62.76%) f 0.48( 1.13%) 780. (0.00000) RY*(16) C 41 s( 97.86%)p 0.00( 0.47%)d 0.02( 1.48%) f 0.00( 0.19%) 781. (0.00000) RY*(17) C 41 s( 0.38%)p26.83( 10.21%)d99.99( 88.19%) f 3.22( 1.23%) 782. (0.00001) RY*(18) C 41 s( 0.87%)p10.40( 9.01%)d99.99( 89.92%) f 0.24( 0.21%) 783. (0.00000) RY*(19) C 41 s( 2.57%)p 1.99( 5.12%)d35.88( 92.29%) f 0.01( 0.02%) 784. (0.00000) RY*(20) C 41 s( 2.38%)p 0.07( 0.17%)d 1.28( 3.03%) f39.72( 94.42%) 785. (0.00000) RY*(21) C 41 s( 0.35%)p 1.02( 0.35%)d 1.65( 0.57%) f99.99( 98.73%) 786. (0.00000) RY*(22) C 41 s( 0.10%)p14.94( 1.50%)d27.68( 2.77%) f99.99( 95.63%) 787. (0.00000) RY*(23) C 41 s( 2.17%)p 0.50( 1.10%)d 2.27( 4.92%) f42.30( 91.81%) 788. (0.00000) RY*(24) C 41 s( 1.56%)p 3.05( 4.75%)d 2.78( 4.34%) f57.36( 89.36%) 789. (0.00000) RY*(25) C 41 s( 1.15%)p 0.18( 0.21%)d 5.07( 5.85%) f80.42( 92.79%) 790. (0.00001) RY*(26) C 41 s( 0.10%)p79.61( 7.76%)d91.50( 8.93%) f99.99( 83.21%) 791. (0.00083) RY*( 1) H 42 s( 99.71%)p 0.00( 0.29%) 0.0007 0.9985 0.0002 -0.0447 -0.0261 -0.0153 792. (0.00025) RY*( 2) H 42 s( 95.36%)p 0.05( 4.64%) 0.0017 -0.0052 0.9765 0.0042 -0.2133 0.0301 793. (0.00008) RY*( 3) H 42 s( 0.29%)p99.99( 99.71%) 794. (0.00006) RY*( 4) H 42 s( 2.16%)p45.27( 97.84%) 795. (0.00003) RY*( 5) H 42 s( 2.51%)p38.85( 97.49%) 796. (0.00521) RY*( 1) C 43 s( 2.47%)p33.77( 83.52%)d 5.61( 13.87%) f 0.05( 0.13%) 0.0000 0.0058 0.1460 0.0577 0.0074 0.0083 0.3634 0.0116 -0.0224 -0.8304 -0.0712 -0.0015 -0.0878 0.0114 -0.0014 -0.1951 -0.0398 0.1138 0.0411 0.0670 0.1334 -0.2182 0.0527 -0.1085 0.0230 0.0007 -0.0098 0.0002 0.0033 -0.0051 -0.0261 797. (0.00191) RY*( 2) C 43 s( 0.06%)p99.99( 92.24%)d99.99( 7.56%) f 2.55( 0.14%) 0.0000 -0.0028 0.0225 0.0053 0.0025 -0.0230 0.6924 0.1856 -0.0158 0.3012 0.1460 0.0188 -0.5205 -0.1563 0.0870 -0.0863 0.0206 -0.0383 -0.0974 0.0861 -0.1496 0.1325 -0.0359 0.0252 0.0027 0.0055 0.0120 -0.0134 -0.0200 0.0016 0.0252 798. (0.00123) RY*( 3) C 43 s( 0.26%)p99.99( 81.54%)d66.06( 17.45%) f 2.81( 0.74%) 0.0000 -0.0002 0.0492 -0.0149 0.0012 0.0062 0.4982 -0.0587 0.0020 0.1406 -0.0205 0.0107 0.7325 -0.0831 -0.1457 0.1054 0.1317 -0.0338 -0.2529 0.1349 0.1573 -0.0407 -0.1223 -0.0119 -0.0357 0.0530 0.0308 -0.0089 -0.0203 -0.0237 -0.0365 799. (0.00093) RY*( 4) C 43 s( 68.94%)p 0.01( 0.76%)d 0.43( 29.66%) f 0.01( 0.65%) 0.0000 -0.0072 0.8162 -0.1518 0.0111 -0.0079 0.0022 0.0269 0.0035 0.0081 -0.0549 0.0036 -0.0604 0.0048 -0.3126 0.3087 -0.0487 0.0144 0.1729 -0.1584 -0.0985 0.1049 -0.1206 0.1037 0.0009 -0.0085 0.0113 0.0379 -0.0367 -0.0533 0.0255 800. (0.00052) RY*( 5) C 43 s( 0.53%)p26.27( 13.86%)d99.99( 83.43%) f 4.14( 2.19%) 0.0000 -0.0090 0.0595 0.0243 0.0326 0.0224 -0.1301 -0.0246 0.0118 -0.3002 0.1052 -0.0182 0.1374 0.0039 0.0948 -0.2002 0.0662 -0.1850 -0.2202 0.2912 -0.4756 0.5533 -0.2366 0.1578 -0.0384 -0.0121 0.0788 -0.0311 0.0021 -0.0291 0.1105 801. (0.00030) RY*( 6) C 43 s( 0.08%)p18.11( 1.51%)d99.99( 97.22%) f14.10( 1.18%) 0.0000 -0.0009 0.0276 0.0081 -0.0024 0.0030 0.0229 -0.0969 0.0026 0.0137 -0.0374 0.0074 0.0238 -0.0548 -0.1996 -0.3047 -0.1514 -0.2386 -0.2187 -0.2090 -0.1147 -0.2594 0.3430 0.6857 -0.0065 -0.0042 0.0844 0.0260 -0.0221 0.0551 -0.0197 802. (0.00016) RY*( 7) C 43 s( 4.49%)p18.40( 82.57%)d 0.69( 3.12%) f 2.19( 9.83%) 0.0000 0.0009 0.0453 0.2067 -0.0112 0.0099 -0.1801 0.6185 0.0043 -0.0717 0.3462 -0.0076 0.1344 -0.5171 -0.1074 -0.0321 0.0522 -0.0736 0.0669 -0.0139 0.0494 -0.0215 0.0538 -0.0023 0.1366 -0.0444 -0.0546 -0.0054 0.1120 0.0112 -0.2489 803. (0.00012) RY*( 8) C 43 s( 23.79%)p 0.28( 6.67%)d 2.62( 62.29%) f 0.30( 7.25%) 0.0000 0.0042 0.4779 0.0086 -0.0974 -0.0029 -0.1257 0.0456 0.0232 0.1476 -0.1554 -0.0021 0.0386 -0.0285 0.5940 -0.2266 -0.1032 -0.0549 -0.2861 0.1392 0.2585 0.0072 0.1726 -0.0846 -0.0398 0.0458 -0.1133 -0.0667 0.0363 0.2087 -0.0815 804. (0.00006) RY*( 9) C 43 s( 1.65%)p 9.34( 15.42%)d47.46( 78.34%) f 2.78( 4.59%) 805. (0.00005) RY*(10) C 43 s( 76.75%)p 0.10( 8.02%)d 0.10( 7.51%) f 0.10( 7.72%) 806. (0.00004) RY*(11) C 43 s( 1.57%)p 0.58( 0.91%)d59.03( 92.63%) f 3.12( 4.89%) 807. (0.00002) RY*(12) C 43 s( 0.08%)p99.99( 8.66%)d99.99( 86.72%) f53.50( 4.54%) 808. (0.00003) RY*(13) C 43 s( 6.90%)p 6.50( 44.84%)d 4.64( 32.02%) f 2.35( 16.24%) 809. (0.00000) RY*(14) C 43 s( 0.30%)p40.29( 11.96%)d99.99( 87.63%) f 0.37( 0.11%) 810. (0.00000) RY*(15) C 43 s( 0.36%)p 8.52( 3.08%)d99.99( 96.39%) f 0.45( 0.16%) 811. (0.00000) RY*(16) C 43 s( 97.93%)p 0.01( 0.50%)d 0.01( 1.45%) f 0.00( 0.11%) 812. (0.00000) RY*(17) C 43 s( 0.66%)p42.13( 27.78%)d99.99( 69.57%) f 3.02( 1.99%) 813. (0.00000) RY*(18) C 43 s( 0.10%)p99.99( 95.69%)d38.18( 3.97%) f 2.25( 0.23%) 814. (0.00000) RY*(19) C 43 s( 3.44%)p 0.25( 0.84%)d27.77( 95.47%) f 0.07( 0.25%) 815. (0.00000) RY*(20) C 43 s( 1.38%)p 0.58( 0.80%)d 3.58( 4.95%) f67.17( 92.86%) 816. (0.00000) RY*(21) C 43 s( 0.14%)p11.34( 1.60%)d 7.29( 1.03%) f99.99( 97.22%) 817. (0.00000) RY*(22) C 43 s( 0.54%)p 2.02( 1.09%)d 5.69( 3.09%) f99.99( 95.28%) 818. (0.00000) RY*(23) C 43 s( 3.86%)p 0.38( 1.46%)d 0.39( 1.51%) f24.14( 93.17%) 819. (0.00000) RY*(24) C 43 s( 2.37%)p 2.35( 5.57%)d 2.20( 5.20%) f36.68( 86.86%) 820. (0.00000) RY*(25) C 43 s( 0.87%)p 0.63( 0.55%)d 5.39( 4.67%) f99.99( 93.92%) 821. (0.00001) RY*(26) C 43 s( 0.52%)p17.14( 8.90%)d24.86( 12.91%) f99.99( 77.68%) 822. (0.00116) RY*( 1) H 44 s( 99.73%)p 0.00( 0.27%) 0.0008 0.9986 0.0010 -0.0423 0.0295 -0.0078 823. (0.00028) RY*( 2) H 44 s( 94.49%)p 0.06( 5.51%) 0.0018 -0.0092 0.9720 -0.0306 0.2038 -0.1124 824. (0.00008) RY*( 3) H 44 s( 0.71%)p99.99( 99.29%) 825. (0.00006) RY*( 4) H 44 s( 1.60%)p61.39( 98.40%) 826. (0.00003) RY*( 5) H 44 s( 3.50%)p27.56( 96.50%) 827. (0.00531) RY*( 1) C 45 s( 3.99%)p20.66( 82.43%)d 3.39( 13.51%) f 0.02( 0.07%) 0.0000 0.0063 0.1911 0.0577 0.0056 0.0194 0.7558 0.0606 -0.0016 -0.0683 -0.0042 -0.0129 -0.4927 -0.0383 0.0182 -0.0194 0.1331 -0.1900 -0.0065 0.0565 -0.0887 0.2587 0.0182 0.0471 -0.0204 -0.0028 -0.0059 0.0120 0.0010 0.0074 0.0031 828. (0.00223) RY*( 2) C 45 s( 0.00%)p 1.00( 76.21%)d 0.31( 23.33%) f 0.01( 0.46%) 0.0000 -0.0001 0.0021 0.0018 0.0003 -0.0007 0.0170 0.0091 0.0265 -0.8081 -0.2942 -0.0046 0.1372 0.0509 0.3259 -0.2286 -0.0528 0.0368 -0.2028 0.1491 0.0202 -0.0158 0.0664 -0.0478 -0.0026 0.0136 0.0055 -0.0091 -0.0480 0.0068 0.0441 829. (0.00119) RY*( 3) C 45 s( 0.19%)p99.99( 83.74%)d80.56( 15.46%) f 3.15( 0.60%) 0.0000 -0.0004 0.0435 0.0040 0.0039 -0.0083 -0.4916 0.0808 -0.0033 -0.1314 0.0197 -0.0133 -0.7494 0.0990 -0.0263 0.0219 -0.1625 0.0587 0.0695 0.0007 -0.1333 0.0219 0.2990 -0.1054 -0.0337 0.0129 -0.0279 -0.0465 -0.0087 -0.0381 -0.0168 830. (0.00083) RY*( 4) C 45 s( 67.92%)p 0.02( 1.54%)d 0.44( 29.96%) f 0.01( 0.58%) 0.0000 -0.0088 0.8060 -0.1711 0.0167 -0.0040 0.0594 0.0723 0.0041 -0.0390 0.0070 0.0028 0.0398 -0.0587 -0.0852 0.0642 -0.2924 0.2307 0.0609 -0.0789 0.2835 -0.2423 -0.0224 -0.0028 -0.0067 0.0115 -0.0120 -0.0347 0.0251 0.0595 -0.0071 831. (0.00075) RY*( 5) C 45 s( 0.53%)p53.02( 28.12%)d99.99( 68.24%) f 5.86( 3.11%) 0.0000 -0.0007 0.0720 -0.0107 0.0014 0.0010 -0.0009 0.0075 -0.0396 0.5172 -0.0768 0.0077 -0.0781 0.0062 0.5043 -0.4472 -0.1051 0.0898 -0.3059 0.3028 0.0587 -0.0545 0.0907 -0.0952 0.0069 0.0430 -0.0149 -0.0092 -0.1436 0.0310 0.0856 832. (0.00034) RY*( 6) C 45 s( 0.02%)p20.84( 0.39%)d99.99( 98.64%) f51.18( 0.95%) 0.0000 -0.0002 0.0063 0.0121 -0.0001 0.0043 0.0188 -0.0063 0.0008 0.0093 -0.0536 0.0067 0.0213 0.0012 0.1732 0.5197 -0.0451 -0.1060 0.2858 0.7082 -0.0534 -0.1641 -0.0940 -0.2265 -0.0275 0.0029 0.0640 -0.0017 -0.0188 0.0088 -0.0650 833. (0.00014) RY*( 7) C 45 s( 27.16%)p 0.51( 13.88%)d 2.03( 55.22%) f 0.14( 3.74%) 0.0000 0.0097 0.4624 -0.1989 -0.1346 -0.0112 -0.2919 0.0701 0.0043 -0.0056 0.1132 0.0064 0.1793 -0.0592 0.0720 -0.0646 0.5203 -0.2911 -0.0104 0.0661 -0.3447 0.2408 0.0732 -0.0272 -0.0898 -0.0360 0.0172 0.1209 -0.0513 -0.0817 0.0621 834. (0.00013) RY*( 8) C 45 s( 0.71%)p99.99( 74.44%)d18.49( 13.20%) f16.32( 11.65%) 0.0000 0.0017 0.0812 0.0146 -0.0180 -0.0005 -0.0483 0.0245 -0.0245 0.2102 -0.8233 0.0051 -0.0060 0.1373 0.0782 0.2335 0.0779 -0.0838 -0.0542 -0.2130 -0.0157 0.0591 0.0575 0.0537 0.0360 -0.0466 -0.0905 0.0989 0.1609 -0.0249 -0.2618 835. (0.00006) RY*( 9) C 45 s( 42.92%)p 0.10( 4.13%)d 1.23( 52.76%) f 0.00( 0.20%) 836. (0.00004) RY*(10) C 45 s( 41.89%)p 0.12( 5.02%)d 0.99( 41.36%) f 0.28( 11.73%) 837. (0.00003) RY*(11) C 45 s( 0.03%)p99.99( 10.05%)d99.99( 88.98%) f29.34( 0.94%) 838. (0.00000) RY*(12) C 45 s( 0.66%)p99.99( 95.49%)d 5.50( 3.62%) f 0.36( 0.23%) 839. (0.00001) RY*(13) C 45 s( 0.27%)p 4.52( 1.21%)d99.99( 98.50%) f 0.07( 0.02%) 840. (0.00000) RY*(14) C 45 s( 0.11%)p 5.99( 0.65%)d99.99( 99.23%) f 0.14( 0.02%) 841. (0.00001) RY*(15) C 45 s( 1.71%)p54.48( 93.01%)d 3.06( 5.23%) f 0.03( 0.06%) 842. (0.00000) RY*(16) C 45 s( 98.33%)p 0.00( 0.30%)d 0.01( 1.32%) f 0.00( 0.04%) 843. (0.00000) RY*(17) C 45 s( 5.16%)p 0.66( 3.41%)d17.70( 91.42%) f 0.00( 0.01%) 844. (0.00000) RY*(18) C 45 s( 0.13%)p99.99( 14.15%)d99.99( 85.66%) f 0.38( 0.05%) 845. (0.00000) RY*(19) C 45 s( 1.56%)p 0.88( 1.38%)d62.19( 96.95%) f 0.07( 0.11%) 846. (0.00000) RY*(20) C 45 s( 2.98%)p 0.12( 0.35%)d 0.57( 1.69%) f31.88( 94.99%) 847. (0.00000) RY*(21) C 45 s( 0.04%)p 4.45( 0.17%)d12.18( 0.46%) f99.99( 99.34%) 848. (0.00000) RY*(22) C 45 s( 0.44%)p 1.43( 0.64%)d 2.87( 1.27%) f99.99( 97.65%) 849. (0.00000) RY*(23) C 45 s( 0.21%)p 3.42( 0.72%)d 9.95( 2.09%) f99.99( 96.99%) 850. (0.00000) RY*(24) C 45 s( 0.08%)p35.72( 2.69%)d56.17( 4.23%) f99.99( 93.00%) 851. (0.00000) RY*(25) C 45 s( 2.89%)p 0.24( 0.68%)d 1.53( 4.43%) f31.80( 92.00%) 852. (0.00000) RY*(26) C 45 s( 0.11%)p48.32( 5.52%)d25.92( 2.96%) f99.99( 91.41%) 853. (0.00037) RY*( 1) H 46 s( 96.82%)p 0.03( 3.18%) -0.0031 0.9840 0.0014 0.0731 0.1392 -0.0840 854. (0.00019) RY*( 2) H 46 s( 99.05%)p 0.01( 0.95%) -0.0015 -0.0072 0.9952 0.0802 -0.0295 -0.0473 855. (0.00007) RY*( 3) H 46 s( 0.76%)p99.99( 99.24%) 856. (0.00007) RY*( 4) H 46 s( 0.18%)p99.99( 99.82%) 857. (0.00002) RY*( 5) H 46 s( 3.25%)p29.78( 96.75%) 858. (0.00038) RY*( 1) H 47 s( 96.77%)p 0.03( 3.23%) -0.0031 0.9837 0.0026 0.0931 -0.1504 -0.0321 859. (0.00019) RY*( 2) H 47 s( 98.46%)p 0.02( 1.54%) -0.0016 -0.0106 0.9922 0.1064 0.0261 -0.0585 860. (0.00007) RY*( 3) H 47 s( 1.21%)p81.47( 98.79%) 861. (0.00007) RY*( 4) H 47 s( 0.37%)p99.99( 99.63%) 862. (0.00002) RY*( 5) H 47 s( 3.25%)p29.81( 96.75%) 863. (0.00031) RY*( 1) H 48 s( 97.96%)p 0.02( 2.04%) -0.0027 0.9897 -0.0044 0.1191 -0.0137 -0.0776 864. (0.00020) RY*( 2) H 48 s(100.00%)p 0.00( 0.00%) -0.0011 0.0049 1.0000 -0.0028 0.0014 0.0015 865. (0.00006) RY*( 3) H 48 s( 0.00%)p 1.00(100.00%) 866. (0.00005) RY*( 4) H 48 s( 0.00%)p 1.00(100.00%) 867. (0.00002) RY*( 5) H 48 s( 2.09%)p46.91( 97.91%) 868. (0.00154) RY*( 1) H 49 s( 94.98%)p 0.05( 5.02%) -0.0062 0.9745 0.0046 0.0612 0.0285 0.2137 869. (0.00016) RY*( 2) H 49 s( 47.43%)p 1.11( 52.57%) -0.0313 -0.1652 0.6678 0.0674 -0.0195 0.7217 870. (0.00011) RY*( 3) H 49 s( 52.82%)p 0.89( 47.18%) 0.0252 0.1324 0.7141 -0.1715 0.2741 -0.6060 871. (0.00006) RY*( 4) H 49 s( 1.02%)p97.00( 98.98%) 872. (0.00004) RY*( 5) H 49 s( 3.94%)p24.35( 96.06%) 873. (0.00062) RY*( 1) H 50 s( 95.68%)p 0.05( 4.32%) -0.0009 0.9781 0.0046 -0.2078 0.0038 -0.0062 874. (0.00013) RY*( 2) H 50 s( 2.75%)p35.40( 97.25%) -0.0003 -0.0522 0.1573 -0.2753 -0.4417 0.8376 875. (0.00011) RY*( 3) H 50 s( 69.55%)p 0.44( 30.45%) -0.0073 -0.0613 0.8317 -0.2634 -0.2813 -0.3949 876. (0.00006) RY*( 4) H 50 s( 23.44%)p 3.27( 76.56%) 877. (0.00001) RY*( 5) H 50 s( 8.63%)p10.59( 91.37%) 878. (0.08479) BD*( 1) P 1 - C 2 ( 63.12%) 0.7945* P 1 s( 20.79%)p 3.76( 78.18%)d 0.05( 1.02%) f 0.00( 0.01%) 0.0000 0.0004 0.4559 -0.0091 0.0021 0.0001 0.7411 0.0074 0.0073 0.0011 -0.0001 -0.4015 -0.0161 -0.0002 -0.0020 0.0000 0.2662 0.0121 0.0011 0.0016 -0.0700 0.0030 0.0581 -0.0006 0.0125 0.0003 0.0245 -0.0059 -0.0336 0.0029 0.0005 -0.0001 0.0045 0.0019 -0.0059 -0.0014 0.0017 ( 36.88%) -0.6073* C 2 s( 28.94%)p 2.45( 70.90%)d 0.01( 0.15%) f 0.00( 0.01%) -0.0002 0.5375 0.0123 -0.0185 0.0001 -0.6746 -0.0270 0.0070 0.4413 0.0229 -0.0063 -0.2402 -0.0119 0.0040 -0.0270 -0.0007 0.0178 0.0008 -0.0070 -0.0022 0.0170 -0.0010 -0.0105 -0.0035 0.0017 0.0001 -0.0009 -0.0026 0.0038 0.0015 0.0092 879. (0.18866) BD*( 1) P 1 - H 10 ( 56.97%) 0.7548* P 1 s( 29.54%)p 2.27( 67.20%)d 0.11( 3.18%) f 0.00( 0.08%) 0.0000 -0.0008 0.5435 0.0010 -0.0032 0.0001 -0.6396 0.0123 0.0063 0.0024 0.0001 -0.4750 0.0315 0.0023 0.0024 0.0001 0.1862 -0.0364 -0.0033 -0.0033 0.0734 0.0001 -0.1073 0.0052 -0.1194 0.0055 0.0171 0.0027 0.0145 -0.0061 -0.0125 -0.0069 -0.0080 -0.0066 0.0180 0.0056 -0.0108 ( 43.03%) -0.6560* H 10 s( 99.89%)p 0.00( 0.11%) 0.9993 -0.0131 0.0001 0.0193 0.0158 -0.0230 880. (0.20545) BD*( 1) P 1 - C 11 ( 64.12%) 0.8007* P 1 s( 32.97%)p 1.95( 64.44%)d 0.08( 2.57%) f 0.00( 0.01%) 0.0000 -0.0004 0.5740 0.0168 -0.0004 0.0001 0.0926 -0.0048 0.0017 0.0012 0.0002 0.3056 0.0007 -0.0042 0.0010 0.0003 -0.7360 -0.0259 -0.0013 -0.0015 0.0570 -0.0009 -0.0876 0.0046 -0.1202 0.0001 0.0010 -0.0013 0.0184 -0.0023 -0.0056 -0.0020 0.0013 -0.0064 0.0043 0.0043 -0.0057 ( 35.88%) -0.5990* C 11 s( 24.08%)p 3.14( 75.71%)d 0.01( 0.20%) f 0.00( 0.00%) 0.0002 0.4902 0.0148 -0.0174 0.0002 -0.3756 0.0057 0.0065 -0.5400 0.0015 0.0125 0.5689 -0.0230 -0.0114 0.0120 0.0016 -0.0301 0.0030 -0.0286 -0.0010 -0.0094 0.0006 0.0085 0.0010 -0.0023 -0.0024 -0.0029 -0.0016 0.0019 0.0021 -0.0014 881. (0.14517) BD*( 1) P 1 - C 12 ( 63.50%) 0.7969* P 1 s( 15.42%)p 5.36( 82.62%)d 0.13( 1.94%) f 0.00( 0.01%) 0.0000 0.0003 0.3925 -0.0138 0.0011 -0.0001 -0.0684 -0.0243 -0.0064 -0.0013 0.0000 0.7097 -0.0101 0.0053 0.0004 -0.0001 0.5627 0.0203 0.0037 0.0022 -0.0462 -0.0028 0.0438 -0.0041 0.1184 -0.0013 -0.0362 0.0023 -0.0052 0.0017 0.0036 0.0042 0.0020 0.0054 -0.0082 -0.0028 0.0018 ( 36.50%) -0.6042* C 12 s( 24.08%)p 3.14( 75.71%)d 0.01( 0.20%) f 0.00( 0.00%) 0.0001 0.4901 0.0201 -0.0134 0.0003 0.1299 -0.0142 0.0021 -0.6891 0.0045 0.0145 -0.5142 0.0210 0.0089 -0.0071 0.0000 -0.0083 0.0014 0.0370 -0.0011 -0.0233 0.0008 0.0010 0.0004 0.0028 0.0005 -0.0026 0.0027 -0.0010 -0.0021 0.0021 882. (0.02409) BD*( 1) C 2 - C 3 ( 49.52%) 0.7037* C 2 s( 35.66%)p 1.80( 64.17%)d 0.00( 0.15%) f 0.00( 0.02%) -0.0001 0.5968 -0.0137 0.0141 0.0001 0.1491 0.0037 -0.0022 -0.0727 -0.0031 -0.0008 0.7834 -0.0213 -0.0018 -0.0087 0.0029 0.0174 0.0063 -0.0149 -0.0030 0.0050 -0.0014 0.0261 0.0135 0.0105 0.0028 -0.0006 0.0018 -0.0058 -0.0008 -0.0011 ( 50.48%) -0.7105* C 3 s( 36.08%)p 1.77( 63.85%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.6007 0.0035 -0.0017 -0.0005 -0.1918 -0.0153 0.0007 0.1117 0.0129 0.0000 -0.7672 -0.0133 0.0074 -0.0046 -0.0008 0.0041 0.0057 -0.0017 -0.0030 0.0021 0.0000 0.0187 0.0131 -0.0048 -0.0037 0.0028 -0.0009 0.0036 -0.0001 0.0002 883. (0.36155) BD*( 2) C 2 - C 3 ( 47.65%) 0.6903* C 2 s( 0.07%)p99.99( 99.88%)d 0.40( 0.03%) f 0.36( 0.02%) -0.0002 -0.0181 -0.0095 -0.0154 -0.0005 -0.5678 0.0039 -0.0099 -0.8211 0.0026 -0.0097 0.0458 -0.0002 0.0027 0.0073 -0.0036 -0.0009 -0.0051 0.0008 -0.0092 0.0012 -0.0087 -0.0020 0.0017 0.0012 -0.0056 -0.0061 0.0012 -0.0022 -0.0116 0.0049 ( 52.35%) -0.7235* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0016 -0.0001 0.0011 -0.0005 -0.5809 0.0033 -0.0140 -0.8129 0.0037 -0.0167 0.0281 0.0004 -0.0021 -0.0030 -0.0002 0.0021 0.0080 0.0085 0.0090 -0.0063 -0.0014 0.0012 0.0004 0.0000 -0.0057 -0.0075 -0.0016 -0.0005 -0.0105 0.0043 884. (0.02396) BD*( 1) C 2 - C 4 ( 49.37%) 0.7026* C 2 s( 35.25%)p 1.83( 64.60%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0001 -0.5935 0.0149 -0.0065 0.0001 -0.4447 0.0081 -0.0011 0.3525 -0.0070 -0.0025 0.5686 -0.0226 0.0000 0.0225 0.0047 0.0151 0.0126 -0.0176 -0.0089 -0.0044 -0.0012 -0.0005 -0.0004 0.0038 -0.0040 0.0037 0.0014 -0.0079 0.0026 0.0058 ( 50.63%) -0.7116* C 4 s( 35.87%)p 1.79( 64.05%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0001 -0.5989 -0.0030 -0.0009 -0.0004 0.4555 0.0163 -0.0017 -0.3945 -0.0129 0.0003 -0.5263 0.0004 0.0017 0.0126 0.0058 0.0124 0.0093 -0.0111 -0.0082 -0.0039 -0.0002 -0.0083 -0.0029 0.0002 0.0012 -0.0015 -0.0012 0.0069 -0.0029 -0.0043 885. (0.01592) BD*( 1) C 3 - C 5 ( 49.78%) 0.7055* C 3 s( 35.80%)p 1.79( 64.06%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5982 -0.0120 -0.0020 -0.0006 -0.6232 -0.0063 0.0035 0.4356 0.0042 -0.0040 -0.2482 -0.0276 -0.0032 0.0271 0.0075 -0.0016 -0.0061 0.0015 0.0045 -0.0086 -0.0028 0.0193 0.0049 0.0004 -0.0008 0.0001 -0.0022 0.0067 0.0026 0.0081 ( 50.22%) -0.7087* C 5 s( 35.87%)p 1.78( 64.00%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 -0.5989 -0.0044 -0.0012 0.0005 0.6197 0.0235 -0.0065 -0.4625 -0.0186 0.0025 0.2021 -0.0181 -0.0039 0.0222 0.0073 -0.0181 -0.0012 0.0129 0.0008 -0.0077 -0.0021 0.0024 0.0065 -0.0005 -0.0013 0.0014 0.0014 -0.0034 -0.0037 -0.0091 886. (0.01630) BD*( 1) C 3 - H 29 ( 39.17%) 0.6259* C 3 s( 28.06%)p 2.56( 71.86%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0004 0.5296 -0.0131 -0.0006 0.0000 -0.4853 0.0127 0.0067 0.3683 -0.0109 -0.0055 0.5891 -0.0072 -0.0092 -0.0125 -0.0019 -0.0153 -0.0081 0.0113 0.0061 0.0035 0.0005 0.0043 0.0013 0.0003 -0.0039 0.0031 0.0017 -0.0062 0.0020 0.0056 ( 60.83%) -0.7799* H 29 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0014 0.0015 0.0098 -0.0070 -0.0118 887. (0.01614) BD*( 1) C 4 - C 6 ( 49.85%) 0.7060* C 4 s( 35.84%)p 1.79( 64.03%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 -0.5985 -0.0068 -0.0120 0.0000 -0.6172 -0.0164 0.0042 0.4659 0.0142 -0.0003 -0.2034 0.0217 0.0007 0.0221 0.0081 -0.0184 -0.0034 0.0126 0.0035 -0.0064 -0.0022 0.0024 0.0075 0.0002 0.0021 -0.0018 -0.0011 0.0027 0.0042 0.0083 ( 50.15%) -0.7082* C 6 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5997 -0.0050 0.0026 0.0005 0.6025 0.0132 -0.0084 -0.4610 -0.0079 0.0046 0.2496 0.0316 -0.0008 0.0280 0.0057 -0.0046 -0.0056 0.0029 0.0046 -0.0068 -0.0022 0.0113 0.0044 -0.0030 0.0007 -0.0004 0.0016 -0.0049 -0.0033 -0.0071 888. (0.31858) BD*( 2) C 4 - C 6 ( 50.39%) 0.7098* C 4 s( 0.02%)p99.99( 99.93%)d 1.31( 0.03%) f 0.89( 0.02%) 0.0001 0.0007 -0.0080 0.0126 0.0008 0.6130 -0.0099 0.0103 0.7870 -0.0106 0.0147 -0.0601 0.0017 -0.0010 0.0009 0.0032 0.0085 0.0032 0.0088 0.0059 0.0036 0.0083 -0.0022 -0.0004 -0.0006 0.0049 0.0059 -0.0020 0.0008 0.0107 -0.0045 ( 49.61%) -0.7044* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0022 0.0010 -0.0004 0.0007 0.6205 -0.0100 0.0109 0.7813 -0.0108 0.0122 -0.0599 0.0004 -0.0001 -0.0015 -0.0015 0.0051 0.0007 0.0046 0.0008 -0.0133 -0.0084 -0.0011 0.0002 -0.0014 0.0051 0.0070 0.0014 0.0014 0.0104 -0.0048 889. (0.01562) BD*( 1) C 4 - H 30 ( 38.80%) 0.6229* C 4 s( 28.22%)p 2.54( 71.70%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0004 0.5311 -0.0072 -0.0120 -0.0003 -0.1836 0.0087 0.0000 0.0798 -0.0071 -0.0003 -0.8225 0.0141 0.0106 -0.0058 0.0035 0.0079 0.0037 -0.0033 -0.0015 0.0022 -0.0007 0.0210 0.0094 -0.0082 -0.0042 0.0014 -0.0014 0.0036 0.0005 0.0026 ( 61.20%) -0.7823* H 30 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0016 0.0040 -0.0015 0.0163 890. (0.01515) BD*( 1) C 5 - C 7 ( 49.92%) 0.7065* C 5 s( 35.64%)p 1.80( 64.21%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5969 -0.0071 -0.0008 0.0002 -0.4652 -0.0273 0.0015 0.3784 0.0214 -0.0041 0.5303 -0.0032 -0.0022 0.0100 0.0046 0.0214 0.0053 -0.0188 -0.0044 -0.0004 -0.0014 -0.0186 0.0026 -0.0004 -0.0019 0.0025 0.0014 -0.0082 0.0027 0.0068 ( 50.08%) -0.7077* C 7 s( 35.63%)p 1.80( 64.25%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5969 -0.0059 -0.0009 0.0003 0.4213 -0.0016 -0.0046 -0.3739 -0.0004 0.0008 -0.5691 -0.0358 0.0038 0.0216 0.0031 0.0164 0.0083 -0.0135 -0.0075 -0.0041 -0.0005 0.0008 -0.0038 -0.0024 0.0045 -0.0052 -0.0005 0.0059 -0.0023 -0.0045 891. (0.33230) BD*( 2) C 5 - C 7 ( 49.68%) 0.7049* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0001 0.0055 -0.0005 -0.0011 -0.0004 -0.6031 0.0118 -0.0101 -0.7957 0.0145 -0.0127 0.0447 -0.0014 0.0026 -0.0002 -0.0005 0.0093 0.0049 0.0095 0.0077 -0.0008 -0.0035 -0.0014 -0.0007 0.0012 -0.0045 -0.0057 0.0007 -0.0017 -0.0113 0.0047 ( 50.32%) -0.7093* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0038 0.0003 -0.0014 -0.0004 -0.6139 0.0110 -0.0078 -0.7865 0.0143 -0.0130 0.0583 -0.0012 0.0009 0.0021 0.0028 0.0002 -0.0029 0.0014 -0.0026 0.0127 0.0101 0.0007 0.0003 0.0013 -0.0056 -0.0075 0.0005 -0.0016 -0.0096 0.0036 892. (0.01329) BD*( 1) C 5 - H 36 ( 39.14%) 0.6256* C 5 s( 28.43%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5331 0.0089 0.0019 -0.0007 -0.1813 0.0047 0.0028 0.0876 -0.0022 -0.0002 -0.8209 0.0194 0.0060 -0.0119 0.0006 -0.0066 -0.0040 0.0042 0.0020 0.0031 -0.0005 -0.0192 -0.0070 -0.0083 -0.0027 -0.0004 -0.0030 0.0093 0.0008 0.0029 ( 60.86%) -0.7802* H 36 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0008 -0.0010 0.0043 -0.0021 0.0214 893. (0.01519) BD*( 1) C 6 - C 7 ( 50.02%) 0.7072* C 6 s( 35.52%)p 1.81( 64.32%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.5959 0.0071 0.0008 -0.0002 0.1980 0.0243 0.0001 -0.0965 -0.0185 0.0017 0.7704 0.0151 -0.0037 0.0006 0.0004 0.0037 0.0056 0.0022 -0.0038 -0.0004 0.0007 0.0370 0.0056 0.0078 0.0055 -0.0023 0.0024 -0.0062 -0.0002 -0.0023 ( 49.98%) -0.7070* C 7 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5979 0.0050 0.0003 -0.0004 -0.1544 0.0146 0.0029 0.0655 -0.0139 0.0016 -0.7823 -0.0295 0.0053 -0.0083 0.0014 0.0160 0.0032 -0.0091 -0.0010 0.0028 0.0002 0.0204 0.0122 -0.0093 -0.0018 -0.0001 -0.0013 0.0031 0.0006 0.0018 894. (0.01335) BD*( 1) C 6 - H 37 ( 39.04%) 0.6248* C 6 s( 28.46%)p 2.51( 71.46%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5333 0.0095 -0.0016 -0.0007 -0.4589 0.0131 0.0028 0.4075 -0.0096 -0.0013 0.5810 -0.0139 -0.0024 -0.0019 0.0043 0.0183 0.0062 -0.0141 -0.0057 0.0019 -0.0005 -0.0026 -0.0001 0.0046 -0.0015 0.0031 0.0009 -0.0079 0.0045 0.0084 ( 60.96%) -0.7808* H 37 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0008 -0.0010 0.0113 -0.0105 -0.0154 895. (0.01290) BD*( 1) C 7 - H 28 ( 39.16%) 0.6258* C 7 s( 28.56%)p 2.50( 71.35%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5344 0.0085 0.0012 -0.0007 -0.6481 0.0157 0.0047 0.4856 -0.0112 -0.0018 -0.2392 0.0061 0.0011 0.0091 0.0072 -0.0090 -0.0041 0.0086 0.0032 -0.0028 -0.0021 0.0177 0.0046 -0.0015 -0.0020 0.0011 -0.0020 0.0033 0.0048 0.0117 ( 60.84%) -0.7800* H 28 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0005 -0.0011 0.0164 -0.0126 0.0061 896. (0.05318) BD*( 1)Si 9 - C 13 ( 73.14%) 0.8552*Si 9 s( 29.66%)p 2.36( 69.88%)d 0.01( 0.40%) f 0.00( 0.06%) 0.0000 0.0002 0.5446 0.0061 -0.0020 0.0003 0.5382 -0.0049 0.0032 0.0038 -0.0004 -0.5714 -0.0042 0.0047 -0.0046 0.0000 0.2871 -0.0083 0.0039 -0.0005 -0.0415 0.0042 0.0165 -0.0072 -0.0282 -0.0027 -0.0160 -0.0018 -0.0287 0.0032 0.0009 -0.0040 -0.0109 0.0124 0.0131 0.0089 0.0093 ( 26.86%) -0.5182* C 13 s( 30.99%)p 2.22( 68.79%)d 0.01( 0.20%) f 0.00( 0.01%) -0.0002 0.5559 0.0288 -0.0080 -0.0001 -0.5169 -0.0317 0.0050 0.5970 0.0322 -0.0054 -0.2493 -0.0114 0.0016 -0.0341 0.0042 0.0136 0.0004 -0.0180 -0.0013 -0.0099 0.0011 -0.0143 -0.0029 0.0013 0.0001 -0.0004 0.0003 0.0051 0.0099 0.0049 897. (0.05333) BD*( 1)Si 9 - C 38 ( 72.98%) 0.8543*Si 9 s( 29.98%)p 2.32( 69.56%)d 0.01( 0.40%) f 0.00( 0.06%) 0.0000 0.0003 0.5475 -0.0032 0.0056 -0.0004 -0.6660 -0.0037 -0.0034 -0.0044 0.0001 0.1346 -0.0051 0.0014 0.0008 0.0001 0.4834 -0.0098 0.0069 0.0008 -0.0038 -0.0026 -0.0494 0.0002 0.0033 -0.0083 0.0376 0.0024 -0.0017 0.0023 0.0008 0.0001 -0.0052 -0.0221 -0.0064 -0.0012 -0.0069 ( 27.02%) -0.5198* C 38 s( 31.07%)p 2.21( 68.71%)d 0.01( 0.21%) f 0.00( 0.01%) -0.0002 0.5566 0.0292 -0.0049 0.0000 0.6827 0.0396 -0.0095 -0.0642 -0.0036 0.0003 -0.4635 -0.0218 0.0045 -0.0050 0.0009 -0.0369 0.0048 0.0026 0.0012 0.0256 0.0007 -0.0001 0.0020 0.0072 0.0037 0.0011 -0.0081 0.0012 0.0027 -0.0014 898. (0.03243) BD*( 1)Si 9 - H 49 ( 60.58%) 0.7783*Si 9 s( 27.29%)p 2.64( 71.98%)d 0.02( 0.66%) f 0.00( 0.07%) 0.0000 -0.0009 0.5224 -0.0092 -0.0004 -0.0001 -0.1888 0.0012 -0.0033 0.0012 -0.0001 -0.0974 0.0087 -0.0040 0.0031 0.0000 -0.8212 -0.0045 0.0085 0.0040 0.0045 -0.0065 0.0329 0.0010 0.0264 0.0105 0.0026 -0.0002 0.0679 0.0046 -0.0043 -0.0023 0.0065 0.0072 -0.0022 -0.0233 -0.0026 ( 39.42%) -0.6279* H 49 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0036 0.0001 0.0096 0.0078 0.0417 899. (0.01047) BD*( 1) C 11 - C 26 ( 50.32%) 0.7094* C 11 s( 27.82%)p 2.59( 72.04%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5269 -0.0246 -0.0019 -0.0003 -0.1752 0.0011 0.0010 0.8065 0.0238 -0.0026 0.1965 -0.0092 -0.0081 -0.0099 -0.0038 -0.0067 -0.0003 0.0211 0.0034 -0.0210 -0.0100 -0.0064 -0.0064 -0.0045 -0.0031 -0.0024 -0.0037 -0.0018 0.0046 -0.0042 ( 49.68%) -0.7049* C 26 s( 27.96%)p 2.57( 71.97%)d 0.00( 0.06%) f 0.00( 0.00%) 0.0001 0.5286 0.0140 -0.0023 0.0001 0.1664 0.0065 0.0046 -0.7917 -0.0032 0.0086 -0.2542 -0.0207 -0.0043 -0.0067 -0.0015 -0.0029 0.0002 0.0030 0.0049 -0.0202 -0.0037 -0.0086 -0.0044 0.0028 0.0000 0.0012 -0.0009 -0.0012 -0.0028 0.0040 900. (0.01107) BD*( 1) C 11 - H 34 ( 39.22%) 0.6262* C 11 s( 23.12%)p 3.32( 76.75%)d 0.01( 0.13%) f 0.00( 0.01%) 0.0002 -0.4807 -0.0012 -0.0092 -0.0002 -0.8651 -0.0087 -0.0103 0.1333 0.0033 -0.0032 -0.0316 0.0077 0.0036 0.0048 0.0038 -0.0162 0.0030 -0.0007 0.0020 -0.0241 -0.0115 0.0149 0.0052 0.0021 0.0056 0.0016 0.0013 -0.0006 -0.0055 0.0038 ( 60.78%) -0.7796* H 34 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0000 0.0187 -0.0045 0.0011 901. (0.00834) BD*( 1) C 11 - H 35 ( 38.42%) 0.6199* C 11 s( 24.98%)p 3.00( 74.90%)d 0.00( 0.12%) f 0.00( 0.01%) -0.0001 0.4996 -0.0106 0.0092 -0.0001 -0.2786 0.0000 0.0002 -0.1928 -0.0031 0.0023 -0.7963 -0.0019 -0.0131 0.0033 0.0027 0.0190 0.0047 0.0061 0.0041 0.0077 0.0012 0.0233 0.0097 -0.0041 -0.0065 -0.0040 0.0012 0.0001 0.0022 -0.0016 ( 61.58%) -0.7847* H 35 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0015 0.0000 0.0053 0.0053 0.0168 902. (0.01362) BD*( 1) C 12 - H 24 ( 38.72%) 0.6222* C 12 s( 21.90%)p 3.56( 77.94%)d 0.01( 0.16%) f 0.00( 0.01%) -0.0001 0.4679 -0.0009 0.0092 0.0003 -0.8566 -0.0056 -0.0084 0.2072 0.0002 0.0080 -0.0491 0.0091 0.0025 -0.0093 -0.0045 0.0188 -0.0026 -0.0018 0.0013 0.0290 0.0074 -0.0141 -0.0042 0.0027 0.0040 -0.0027 0.0013 -0.0002 -0.0048 0.0023 ( 61.28%) -0.7828* H 24 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0021 0.0003 0.0174 -0.0015 0.0005 903. (0.01066) BD*( 1) C 12 - H 25 ( 38.38%) 0.6195* C 12 s( 24.64%)p 3.05( 75.23%)d 0.01( 0.12%) f 0.00( 0.01%) 0.0002 -0.4962 0.0112 -0.0059 0.0001 -0.1692 0.0004 0.0011 0.2276 -0.0044 -0.0042 -0.8196 -0.0021 -0.0110 0.0120 0.0010 -0.0147 -0.0012 0.0160 0.0027 0.0016 -0.0007 -0.0228 -0.0097 -0.0048 -0.0039 0.0055 0.0007 -0.0007 0.0022 -0.0016 ( 61.62%) -0.7850* H 25 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0017 -0.0002 0.0006 -0.0055 0.0171 904. (0.01617) BD*( 1) C 12 - C 27 ( 49.71%) 0.7051* C 12 s( 29.37%)p 2.40( 70.49%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 -0.5415 0.0224 0.0028 0.0003 -0.4671 -0.0114 0.0038 -0.6533 -0.0224 -0.0012 0.2430 -0.0063 -0.0094 -0.0236 -0.0068 0.0189 0.0010 0.0172 0.0035 0.0042 0.0046 0.0037 0.0058 -0.0055 -0.0027 0.0025 -0.0015 0.0045 0.0057 -0.0029 ( 50.29%) -0.7091* C 27 s( 27.63%)p 2.62( 72.30%)d 0.00( 0.07%) f 0.00( 0.00%) -0.0001 -0.5254 0.0145 0.0019 0.0000 0.4631 0.0093 0.0012 0.6343 0.0000 -0.0100 -0.3250 -0.0205 -0.0043 -0.0193 -0.0037 0.0060 0.0024 0.0043 0.0054 0.0101 0.0000 0.0086 0.0037 0.0028 -0.0007 -0.0005 0.0003 0.0008 -0.0049 0.0012 905. (0.02175) BD*( 1) C 13 - C 14 ( 49.70%) 0.7050* C 13 s( 34.50%)p 1.89( 65.33%)d 0.00( 0.16%) f 0.00( 0.01%) 0.0001 -0.5867 0.0265 -0.0077 -0.0002 -0.3559 0.0068 0.0005 0.4689 -0.0132 -0.0018 0.5531 -0.0232 -0.0022 0.0253 0.0066 0.0165 0.0106 -0.0164 -0.0139 0.0049 0.0020 -0.0008 0.0007 0.0027 -0.0035 0.0060 -0.0026 -0.0071 0.0051 0.0028 ( 50.30%) -0.7092* C 14 s( 36.48%)p 1.74( 63.46%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 -0.6039 -0.0049 0.0031 0.0007 0.3722 0.0201 -0.0035 -0.4861 -0.0198 0.0055 -0.5088 -0.0008 0.0026 0.0105 0.0072 0.0063 0.0076 -0.0101 -0.0103 0.0031 0.0015 -0.0100 -0.0003 0.0009 0.0006 -0.0019 0.0010 0.0073 -0.0031 -0.0016 906. (0.35035) BD*( 2) C 13 - C 14 ( 47.38%) 0.6883* C 13 s( 0.03%)p99.99( 99.92%)d 0.71( 0.02%) f 0.68( 0.02%) 0.0001 0.0142 -0.0003 0.0119 0.0003 -0.7617 0.0084 -0.0113 -0.6432 0.0070 -0.0089 0.0702 -0.0027 0.0016 -0.0002 0.0022 0.0028 0.0025 0.0014 0.0006 0.0015 -0.0147 0.0021 -0.0004 0.0020 -0.0067 -0.0066 -0.0018 -0.0025 -0.0057 0.0100 ( 52.62%) -0.7254* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0019 0.0033 -0.0012 0.0005 -0.7485 0.0045 -0.0092 -0.6580 0.0066 -0.0099 0.0787 -0.0016 0.0011 -0.0006 -0.0015 -0.0081 -0.0073 -0.0044 -0.0074 0.0004 0.0045 0.0021 0.0003 0.0020 -0.0053 -0.0044 0.0003 -0.0024 -0.0070 0.0095 907. (0.02368) BD*( 1) C 13 - C 15 ( 49.43%) 0.7031* C 13 s( 34.38%)p 1.90( 65.46%)d 0.00( 0.15%) f 0.00( 0.02%) 0.0001 -0.5858 0.0246 -0.0005 0.0000 -0.1536 -0.0015 0.0013 0.0826 0.0047 0.0002 -0.7894 0.0311 0.0020 0.0124 -0.0022 -0.0181 -0.0076 0.0086 0.0065 0.0007 -0.0014 -0.0229 -0.0167 -0.0106 -0.0029 -0.0009 0.0003 0.0055 0.0016 0.0018 ( 50.57%) -0.7111* C 15 s( 36.11%)p 1.77( 63.83%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 -0.6009 -0.0061 -0.0021 -0.0005 0.1867 0.0139 0.0007 -0.1129 -0.0126 0.0001 0.7682 0.0133 -0.0006 0.0045 -0.0003 -0.0044 -0.0052 0.0010 0.0029 0.0009 -0.0005 -0.0175 -0.0133 0.0045 0.0047 -0.0025 0.0005 -0.0050 0.0002 -0.0007 908. (0.01792) BD*( 1) C 14 - C 16 ( 50.07%) 0.7076* C 14 s( 35.58%)p 1.81( 64.28%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5964 0.0092 0.0021 0.0002 0.5227 0.0168 -0.0041 -0.5668 -0.0197 0.0034 0.2176 -0.0180 -0.0030 -0.0215 -0.0082 0.0179 0.0021 -0.0185 -0.0028 -0.0003 -0.0007 -0.0050 -0.0067 -0.0017 -0.0015 0.0016 0.0005 -0.0032 -0.0081 -0.0062 ( 49.93%) -0.7066* C 16 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5994 0.0051 0.0014 -0.0004 -0.5231 -0.0114 0.0042 0.5438 0.0087 -0.0064 -0.2624 -0.0323 0.0017 -0.0284 -0.0082 0.0037 0.0052 -0.0034 -0.0054 -0.0025 -0.0004 -0.0117 -0.0041 0.0028 -0.0006 0.0004 -0.0005 0.0052 0.0063 0.0054 909. (0.01605) BD*( 1) C 14 - H 19 ( 39.26%) 0.6266* C 14 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5280 -0.0116 0.0007 0.0006 -0.1625 0.0052 0.0030 0.0872 -0.0038 -0.0011 -0.8282 0.0211 0.0018 0.0046 0.0035 0.0086 0.0029 -0.0072 -0.0012 0.0014 0.0006 0.0161 0.0110 -0.0083 -0.0036 -0.0005 0.0006 0.0087 0.0014 0.0018 ( 60.74%) -0.7794* H 19 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0012 0.0043 -0.0024 0.0208 910. (0.01854) BD*( 1) C 15 - C 17 ( 50.17%) 0.7083* C 15 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5977 0.0063 0.0113 0.0000 0.5178 0.0068 0.0001 -0.5520 -0.0034 0.0032 0.2597 0.0301 -0.0010 -0.0280 -0.0084 0.0039 0.0052 -0.0032 -0.0061 -0.0027 0.0002 -0.0124 -0.0061 -0.0027 0.0012 -0.0005 0.0006 -0.0057 -0.0056 -0.0055 ( 49.83%) -0.7059* C 17 s( 36.26%)p 1.75( 63.62%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6021 0.0055 -0.0028 -0.0006 -0.5317 -0.0189 0.0042 0.5534 0.0232 -0.0069 -0.2143 0.0179 0.0042 -0.0237 -0.0073 0.0153 0.0020 -0.0140 -0.0032 -0.0006 -0.0007 -0.0031 -0.0063 0.0003 0.0017 -0.0024 -0.0003 0.0033 0.0066 0.0058 911. (0.30482) BD*( 2) C 15 - C 17 ( 50.84%) 0.7130* C 15 s( 0.02%)p99.99( 99.93%)d 1.20( 0.03%) f 0.74( 0.02%) 0.0000 0.0005 0.0068 -0.0140 -0.0008 0.7456 -0.0114 0.0118 0.6602 -0.0120 0.0099 -0.0838 0.0018 -0.0007 0.0002 -0.0021 -0.0064 -0.0007 -0.0029 0.0003 0.0101 0.0110 0.0035 -0.0012 -0.0017 0.0062 0.0060 0.0014 0.0014 0.0060 -0.0078 ( 49.16%) -0.7012* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0019 -0.0017 0.0003 -0.0007 0.7359 -0.0092 0.0102 0.6706 -0.0109 0.0107 -0.0887 0.0015 -0.0015 -0.0020 0.0000 -0.0089 -0.0033 -0.0090 -0.0044 -0.0076 -0.0061 0.0026 0.0006 -0.0012 0.0056 0.0045 -0.0001 0.0024 0.0076 -0.0098 912. (0.01651) BD*( 1) C 15 - H 20 ( 38.96%) 0.6242* C 15 s( 28.09%)p 2.56( 71.83%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0004 -0.5298 0.0093 0.0124 0.0003 0.3736 -0.0101 -0.0040 -0.4946 0.0124 0.0039 -0.5776 0.0069 0.0084 0.0141 0.0015 0.0099 0.0073 -0.0146 -0.0089 0.0033 0.0013 -0.0078 -0.0013 0.0005 0.0025 -0.0041 0.0019 0.0059 -0.0055 -0.0029 ( 61.04%) -0.7813* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0004 -0.0017 -0.0073 0.0100 0.0119 913. (0.01531) BD*( 1) C 16 - C 18 ( 49.97%) 0.7069* C 16 s( 35.59%)p 1.81( 64.27%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5965 -0.0069 -0.0009 0.0001 -0.1845 -0.0218 0.0028 0.1049 0.0217 -0.0003 -0.7723 -0.0171 0.0046 0.0004 0.0001 -0.0036 -0.0058 -0.0040 0.0044 -0.0004 -0.0003 -0.0338 -0.0089 -0.0070 -0.0055 0.0025 0.0000 0.0062 0.0008 0.0011 ( 50.03%) -0.7073* C 18 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5977 -0.0062 -0.0012 0.0003 0.1503 -0.0123 0.0004 -0.0627 0.0167 0.0016 0.7834 0.0286 -0.0056 0.0078 -0.0015 -0.0162 -0.0025 0.0113 0.0006 -0.0013 0.0000 -0.0231 -0.0113 0.0097 0.0028 0.0013 -0.0002 -0.0033 -0.0011 -0.0013 914. (0.32224) BD*( 2) C 16 - C 18 ( 49.28%) 0.7020* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0017 0.0006 0.0007 0.0004 -0.7391 0.0140 -0.0131 -0.6671 0.0127 -0.0109 0.0872 -0.0022 0.0029 -0.0007 -0.0013 -0.0084 -0.0079 -0.0068 -0.0063 0.0070 0.0022 0.0029 0.0009 0.0021 -0.0058 -0.0056 -0.0020 -0.0026 -0.0065 0.0092 ( 50.72%) -0.7122* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0011 0.0000 0.0011 0.0005 -0.7377 0.0136 -0.0124 -0.6687 0.0121 -0.0092 0.0872 -0.0019 0.0007 0.0005 -0.0001 0.0040 0.0065 0.0049 0.0062 0.0114 0.0062 -0.0020 -0.0013 0.0019 -0.0065 -0.0056 0.0010 -0.0024 -0.0057 0.0088 915. (0.01356) BD*( 1) C 16 - H 21 ( 39.18%) 0.6260* C 16 s( 28.43%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5331 -0.0094 -0.0024 0.0005 0.3795 -0.0093 -0.0025 -0.4963 0.0122 0.0048 -0.5693 0.0134 0.0034 0.0012 -0.0040 -0.0165 -0.0053 0.0181 0.0067 -0.0020 -0.0012 -0.0012 0.0011 -0.0046 0.0005 -0.0036 0.0023 0.0072 -0.0080 -0.0048 ( 60.82%) -0.7799* H 21 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0012 -0.0097 0.0128 0.0148 916. (0.01559) BD*( 1) C 17 - C 18 ( 50.08%) 0.7077* C 17 s( 35.28%)p 1.83( 64.54%)d 0.00( 0.16%) f 0.00( 0.02%) 0.0000 0.5940 0.0070 0.0013 -0.0002 0.3762 0.0233 -0.0027 -0.4832 -0.0240 0.0012 -0.5189 0.0046 0.0029 -0.0100 -0.0044 -0.0184 -0.0048 0.0264 0.0050 -0.0036 -0.0012 0.0183 -0.0023 0.0005 0.0016 -0.0031 0.0019 0.0082 -0.0073 -0.0039 ( 49.92%) -0.7066* C 18 s( 35.78%)p 1.79( 64.12%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5981 0.0046 0.0005 -0.0004 -0.3479 0.0026 0.0005 0.4556 0.0020 -0.0049 0.5580 0.0353 -0.0037 -0.0201 -0.0036 -0.0110 -0.0073 0.0149 0.0090 -0.0033 -0.0017 -0.0010 0.0035 0.0017 -0.0037 0.0052 -0.0019 -0.0054 0.0043 0.0024 917. (0.01373) BD*( 1) C 17 - H 22 ( 39.10%) 0.6253* C 17 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5328 0.0099 -0.0012 -0.0008 -0.1787 0.0046 -0.0001 0.0890 -0.0045 -0.0006 -0.8215 0.0207 0.0030 -0.0116 -0.0003 -0.0046 -0.0047 0.0027 0.0029 -0.0020 -0.0004 -0.0195 -0.0081 -0.0086 -0.0036 -0.0008 0.0005 0.0095 0.0018 0.0024 ( 60.90%) -0.7804* H 22 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 0.0043 -0.0014 0.0212 918. (0.01303) BD*( 1) C 18 - H 23 ( 39.23%) 0.6263* C 18 s( 28.44%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5332 0.0085 0.0017 -0.0007 -0.5574 0.0132 0.0022 0.5829 -0.0145 -0.0042 -0.2527 0.0058 0.0018 0.0092 0.0074 -0.0082 -0.0033 0.0118 0.0037 -0.0002 0.0002 0.0168 0.0045 -0.0015 -0.0022 0.0010 -0.0013 0.0038 0.0097 0.0078 ( 60.77%) -0.7796* H 23 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0005 -0.0012 0.0143 -0.0148 0.0064 919. (0.01625) BD*( 1) C 26 - C 27 ( 50.39%) 0.7099* C 26 s( 26.38%)p 2.79( 73.54%)d 0.00( 0.08%) f 0.00( 0.00%) 0.0002 0.5135 0.0084 -0.0023 0.0000 0.0562 0.0040 0.0030 0.0811 0.0192 0.0065 0.8515 0.0079 -0.0067 0.0006 -0.0004 0.0016 0.0011 -0.0039 0.0019 -0.0027 0.0023 0.0268 0.0068 0.0057 0.0001 -0.0018 -0.0008 -0.0013 -0.0026 0.0023 ( 49.61%) -0.7043* C 27 s( 26.58%)p 2.76( 73.33%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0002 0.5155 -0.0086 -0.0031 0.0002 -0.0326 0.0047 0.0004 0.0123 0.0177 0.0089 -0.8553 -0.0082 0.0065 0.0033 -0.0021 0.0048 0.0004 0.0075 -0.0004 -0.0033 0.0022 0.0267 0.0062 -0.0053 -0.0011 -0.0028 -0.0001 -0.0013 0.0033 -0.0013 920. (0.01414) BD*( 1) C 26 - H 31 ( 39.43%) 0.6280* C 26 s( 23.49%)p 3.25( 76.37%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0002 -0.4846 0.0048 -0.0051 0.0002 -0.5505 0.0110 -0.0037 -0.5611 0.0094 -0.0030 0.3814 -0.0055 0.0021 -0.0263 -0.0014 0.0130 0.0030 0.0168 0.0028 -0.0096 0.0027 0.0125 -0.0001 -0.0024 -0.0009 0.0003 0.0008 0.0031 0.0039 -0.0024 ( 60.57%) -0.7782* H 31 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 -0.0002 0.0112 0.0144 -0.0095 921. (0.01682) BD*( 1) C 26 - H 32 ( 40.22%) 0.6342* C 26 s( 22.16%)p 3.50( 77.68%)d 0.01( 0.15%) f 0.00( 0.00%) -0.0001 0.4705 -0.0150 -0.0008 0.0002 -0.8151 0.0084 -0.0044 0.2226 0.0038 0.0024 -0.2506 -0.0047 -0.0008 -0.0061 -0.0035 0.0098 0.0045 -0.0051 -0.0005 0.0324 0.0001 -0.0153 -0.0013 0.0036 0.0016 -0.0004 -0.0011 0.0002 -0.0022 0.0030 ( 59.78%) -0.7732* H 32 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0027 0.0002 0.0183 -0.0065 0.0072 922. (0.01602) BD*( 1) C 27 - H 33 ( 39.86%) 0.6314* C 27 s( 22.37%)p 3.46( 77.49%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0001 -0.4727 -0.0156 0.0010 -0.0001 -0.8385 0.0060 -0.0053 0.0931 -0.0082 -0.0012 -0.2510 -0.0020 -0.0014 0.0188 -0.0027 -0.0132 -0.0037 0.0000 0.0008 -0.0250 -0.0040 0.0159 0.0009 0.0036 0.0018 0.0004 -0.0014 0.0007 -0.0039 0.0014 ( 60.14%) -0.7755* H 33 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0027 -0.0003 0.0195 -0.0006 0.0067 923. (0.01382) BD*( 1) C 27 - H 50 ( 39.34%) 0.6272* C 27 s( 23.42%)p 3.26( 76.44%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0002 -0.4839 -0.0044 -0.0056 0.0002 0.2817 -0.0077 0.0022 -0.7661 0.0129 -0.0039 -0.3128 0.0042 -0.0012 0.0258 -0.0006 0.0043 0.0014 -0.0176 -0.0031 0.0126 0.0041 0.0152 0.0008 0.0024 0.0006 0.0007 0.0014 0.0023 -0.0040 0.0029 ( 60.66%) -0.7788* H 50 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 -0.0002 -0.0046 0.0187 0.0079 924. (0.02151) BD*( 1) C 38 - C 39 ( 49.62%) 0.7044* C 38 s( 34.41%)p 1.90( 65.39%)d 0.01( 0.18%) f 0.00( 0.02%) 0.0001 -0.5860 0.0257 -0.0032 0.0000 0.3124 -0.0006 0.0037 0.6657 -0.0265 -0.0036 -0.3352 0.0064 -0.0018 -0.0222 -0.0116 0.0217 0.0039 0.0201 0.0116 0.0075 0.0057 0.0083 0.0026 0.0093 0.0008 -0.0028 0.0040 -0.0089 -0.0057 -0.0045 ( 50.38%) -0.7098* C 39 s( 36.27%)p 1.76( 63.68%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 -0.6022 -0.0061 -0.0044 0.0002 -0.3429 -0.0191 0.0021 -0.6300 -0.0071 0.0000 0.3488 0.0132 0.0008 -0.0070 -0.0075 0.0047 0.0045 0.0083 0.0089 0.0080 0.0073 0.0045 0.0047 -0.0052 -0.0015 0.0013 -0.0019 0.0074 0.0032 -0.0006 925. (0.34930) BD*( 2) C 38 - C 39 ( 47.75%) 0.6910* C 38 s( 0.02%)p99.99( 99.93%)d 1.53( 0.03%) f 1.49( 0.02%) -0.0001 -0.0112 -0.0057 -0.0025 0.0002 -0.5581 0.0060 -0.0089 -0.1576 0.0019 -0.0025 -0.8140 0.0130 -0.0127 0.0016 0.0051 -0.0004 0.0051 0.0004 0.0042 -0.0013 0.0058 0.0012 -0.0120 0.0024 0.0125 0.0031 0.0068 0.0045 0.0009 0.0024 ( 52.25%) -0.7229* C 39 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0005 0.0029 0.0000 0.0001 -0.5449 0.0020 -0.0082 -0.1594 0.0036 -0.0026 -0.8227 0.0066 -0.0149 -0.0051 -0.0058 0.0028 0.0005 -0.0089 -0.0079 0.0036 0.0001 -0.0016 0.0052 0.0016 0.0115 0.0042 0.0054 0.0031 0.0012 0.0008 926. (0.02175) BD*( 1) C 38 - C 40 ( 49.62%) 0.7044* C 38 s( 34.39%)p 1.90( 65.41%)d 0.01( 0.18%) f 0.00( 0.02%) 0.0000 -0.5859 0.0253 -0.0019 0.0000 0.3480 -0.0028 0.0035 -0.7239 0.0272 0.0040 -0.0905 -0.0015 -0.0021 0.0284 0.0131 0.0140 -0.0003 -0.0074 -0.0062 0.0086 0.0078 0.0170 0.0078 0.0032 -0.0033 0.0089 -0.0023 0.0048 -0.0093 0.0037 ( 50.38%) -0.7098* C 40 s( 36.24%)p 1.76( 63.70%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 -0.6020 -0.0054 -0.0044 0.0003 -0.3777 -0.0194 0.0027 0.6929 0.0098 -0.0005 0.1171 0.0101 0.0008 0.0096 0.0093 0.0026 0.0017 -0.0010 -0.0022 0.0088 0.0082 0.0078 0.0081 -0.0019 0.0024 -0.0049 0.0004 -0.0049 0.0060 0.0011 927. (0.01778) BD*( 1) C 39 - C 41 ( 50.05%) 0.7075* C 39 s( 35.67%)p 1.80( 64.19%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5971 0.0114 0.0017 0.0003 -0.6699 -0.0126 0.0043 0.0370 -0.0227 -0.0025 0.4369 0.0131 -0.0015 -0.0135 0.0001 -0.0219 -0.0086 0.0095 0.0004 0.0201 0.0073 -0.0029 0.0004 -0.0073 -0.0028 -0.0003 0.0070 0.0018 -0.0021 0.0005 ( 49.95%) -0.7068* C 41 s( 35.96%)p 1.78( 63.91%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5997 0.0048 0.0020 -0.0004 0.6696 0.0200 -0.0067 -0.0825 -0.0276 -0.0003 -0.4274 -0.0078 0.0042 0.0046 -0.0034 -0.0274 -0.0053 -0.0045 0.0026 0.0161 0.0058 -0.0029 -0.0003 0.0072 0.0019 0.0006 -0.0070 0.0011 0.0016 -0.0025 928. (0.01588) BD*( 1) C 39 - H 42 ( 39.09%) 0.6252* C 39 s( 28.03%)p 2.57( 71.90%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0003 0.5292 -0.0144 -0.0059 0.0000 0.3669 -0.0099 -0.0059 -0.7581 0.0140 0.0121 -0.0958 0.0045 0.0016 -0.0166 -0.0066 -0.0046 0.0024 0.0042 0.0022 -0.0119 -0.0053 -0.0116 -0.0038 0.0023 -0.0022 0.0058 -0.0016 0.0036 -0.0062 0.0017 ( 60.91%) -0.7805* H 42 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0015 -0.0073 0.0147 0.0014 929. (0.01769) BD*( 1) C 40 - C 43 ( 50.05%) 0.7075* C 40 s( 35.82%)p 1.79( 64.03%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5984 0.0114 0.0023 0.0003 -0.6708 -0.0140 0.0042 0.0808 0.0251 0.0021 0.4277 0.0052 -0.0020 0.0074 -0.0024 -0.0256 -0.0082 -0.0038 0.0019 0.0217 0.0070 0.0013 -0.0001 -0.0066 -0.0015 -0.0019 0.0075 -0.0029 -0.0012 0.0022 ( 49.95%) -0.7067* C 43 s( 36.04%)p 1.77( 63.83%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6003 0.0052 0.0020 -0.0004 0.6681 0.0189 -0.0066 -0.0345 0.0242 0.0014 -0.4352 -0.0172 0.0038 -0.0121 0.0021 -0.0248 -0.0061 0.0058 -0.0007 0.0150 0.0061 -0.0063 0.0008 0.0068 0.0022 0.0016 -0.0078 0.0001 0.0017 -0.0004 930. (0.31657) BD*( 2) C 40 - C 43 ( 50.67%) 0.7118* C 40 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0001 -0.0016 0.0006 -0.0002 0.5439 -0.0089 0.0110 0.1571 -0.0032 0.0050 0.8236 -0.0139 0.0177 -0.0053 -0.0030 -0.0027 -0.0037 -0.0056 -0.0014 -0.0016 -0.0043 0.0081 0.0086 -0.0032 -0.0109 -0.0017 -0.0060 -0.0051 -0.0009 -0.0028 ( 49.33%) -0.7024* C 43 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0001 -0.0001 -0.0002 0.0000 0.5444 -0.0092 0.0109 0.1574 -0.0031 0.0033 0.8232 -0.0130 0.0156 -0.0047 -0.0005 0.0057 0.0032 -0.0093 -0.0033 0.0059 0.0044 -0.0049 -0.0055 -0.0012 -0.0121 -0.0046 -0.0058 -0.0032 -0.0014 -0.0004 931. (0.01631) BD*( 1) C 40 - H 44 ( 39.35%) 0.6273* C 40 s( 27.89%)p 2.58( 72.03%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0003 -0.5279 0.0140 0.0065 0.0000 -0.3306 0.0096 0.0049 -0.6979 0.0124 0.0112 0.3514 -0.0081 -0.0065 -0.0130 -0.0066 0.0090 0.0000 0.0139 0.0059 0.0103 0.0045 0.0061 0.0011 -0.0060 -0.0008 0.0018 -0.0022 0.0061 0.0037 0.0022 ( 60.65%) -0.7788* H 44 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0006 -0.0015 0.0063 0.0135 -0.0068 932. (0.01520) BD*( 1) C 41 - C 45 ( 50.02%) 0.7072* C 41 s( 35.52%)p 1.81( 64.33%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5959 0.0074 0.0015 -0.0001 -0.3746 -0.0285 0.0037 0.6996 0.0089 -0.0036 0.1109 0.0171 -0.0014 -0.0175 -0.0065 0.0002 -0.0013 0.0005 0.0034 -0.0264 -0.0005 -0.0183 -0.0021 -0.0030 0.0027 -0.0062 0.0019 -0.0059 0.0066 0.0001 ( 49.98%) -0.7070* C 45 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5977 0.0057 0.0017 -0.0002 0.3337 -0.0084 -0.0019 -0.7225 -0.0326 0.0056 -0.0830 0.0119 0.0001 -0.0223 -0.0067 -0.0099 0.0010 0.0074 0.0016 -0.0080 -0.0071 -0.0141 -0.0049 0.0020 -0.0017 0.0067 -0.0022 0.0024 -0.0060 0.0038 933. (0.32485) BD*( 2) C 41 - C 45 ( 49.68%) 0.7048* C 41 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0004 0.0001 0.0003 0.0000 -0.5445 0.0102 -0.0102 -0.1609 0.0031 -0.0028 -0.8225 0.0155 -0.0149 -0.0075 -0.0047 -0.0002 0.0018 -0.0102 -0.0071 0.0007 0.0023 0.0065 0.0007 0.0020 0.0121 0.0019 0.0055 0.0044 0.0002 0.0021 ( 50.32%) -0.7094* C 45 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0006 -0.0001 0.0000 0.0000 -0.5453 0.0104 -0.0100 -0.1579 0.0032 -0.0032 -0.8225 0.0161 -0.0147 0.0002 0.0029 -0.0058 -0.0037 0.0039 0.0065 -0.0073 -0.0045 0.0098 0.0041 0.0028 0.0103 0.0043 0.0068 0.0036 0.0024 0.0014 934. (0.01336) BD*( 1) C 41 - H 46 ( 39.15%) 0.6257* C 41 s( 28.47%)p 2.51( 71.44%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5335 -0.0095 -0.0035 0.0005 -0.3346 0.0085 0.0034 -0.6894 0.0156 0.0057 0.3561 -0.0088 -0.0031 0.0169 0.0048 0.0049 -0.0035 -0.0132 -0.0049 -0.0110 -0.0025 0.0006 -0.0018 -0.0082 -0.0028 0.0042 -0.0004 0.0082 0.0006 0.0035 ( 60.85%) -0.7800* H 46 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 0.0084 0.0180 -0.0092 935. (0.01532) BD*( 1) C 43 - C 45 ( 49.99%) 0.7071* C 43 s( 35.46%)p 1.82( 64.39%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 -0.5954 -0.0071 -0.0014 0.0001 0.3400 0.0281 -0.0035 0.6379 0.0038 -0.0032 -0.3467 -0.0193 0.0025 -0.0139 -0.0057 0.0047 0.0032 0.0193 0.0042 0.0245 -0.0003 0.0121 -0.0003 0.0068 0.0017 -0.0018 0.0015 -0.0084 -0.0033 -0.0007 ( 50.01%) -0.7071* C 45 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 -0.5971 -0.0056 -0.0015 0.0003 -0.2983 0.0102 0.0016 -0.6675 -0.0341 0.0055 0.3263 -0.0002 -0.0021 -0.0169 -0.0060 0.0161 0.0010 0.0170 0.0064 0.0057 0.0063 0.0065 0.0024 -0.0065 -0.0006 0.0026 -0.0028 0.0047 0.0038 0.0043 936. (0.01345) BD*( 1) C 43 - H 47 ( 39.18%) 0.6260* C 43 s( 28.45%)p 2.51( 71.46%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5333 0.0096 0.0034 -0.0006 0.3727 -0.0092 -0.0039 -0.7515 0.0174 0.0062 -0.1027 0.0029 0.0011 0.0155 0.0061 -0.0102 0.0018 -0.0074 -0.0019 0.0131 0.0031 0.0059 0.0039 0.0025 -0.0020 0.0078 -0.0054 0.0071 -0.0045 0.0020 ( 60.82%) -0.7798* H 47 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 -0.0094 0.0196 0.0025 937. (0.01286) BD*( 1) C 45 - H 48 ( 39.19%) 0.6260* C 45 s( 28.56%)p 2.50( 71.35%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5343 -0.0089 -0.0032 0.0005 -0.7075 0.0162 0.0059 0.0622 -0.0015 -0.0005 0.4568 -0.0106 -0.0037 -0.0008 -0.0010 -0.0104 -0.0072 0.0053 0.0007 0.0202 0.0058 0.0060 -0.0004 -0.0102 -0.0017 -0.0026 0.0072 0.0003 0.0020 0.0017 ( 60.81%) -0.7798* H 48 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0004 0.0011 0.0182 -0.0016 -0.0117 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 - C 2 73.0 327.9 72.0 331.0 3.1 106.6 146.6 1.3 2. BD ( 1) P 1 - H 10 51.1 220.1 79.3 215.3 28.5 -- -- -- 3. BD ( 1) P 1 - C 11 133.5 55.5 157.5 73.3 25.9 50.1 235.4 3.6 4. BD ( 1) P 1 - C 12 53.9 99.6 50.4 98.1 3.7 -- -- -- 5. BD ( 1) C 2 - C 3 14.1 330.9 12.5 333.0 1.7 162.7 148.9 3.2 6. BD ( 2) C 2 - C 3 14.1 330.9 92.7 55.3 91.3 88.5 234.4 89.9 7. BD ( 1) C 2 - C 4 133.1 319.9 134.5 321.9 2.0 49.9 139.1 3.0 8. BD ( 1) C 3 - C 5 73.6 324.0 69.9 325.2 3.8 102.7 143.1 3.8 10. BD ( 1) C 4 - C 6 73.6 322.7 77.1 322.7 3.5 110.1 142.6 3.8 11. BD ( 2) C 4 - C 6 73.6 322.7 93.4 52.2 90.5 86.6 231.6 89.8 13. BD ( 1) C 5 - C 7 133.4 319.6 129.8 321.1 3.8 42.9 138.0 3.9 14. BD ( 2) C 5 - C 7 133.4 319.6 87.4 232.9 89.5 86.7 232.1 89.5 16. BD ( 1) C 6 - C 7 14.0 335.5 17.7 333.0 3.8 169.7 158.8 3.7 19. BD ( 1)Si 9 - C 13 71.4 308.8 70.3 313.2 4.3 107.4 131.1 2.5 20. BD ( 1)Si 9 - C 38 55.7 175.0 55.1 169.0 5.0 -- -- -- 21. BD ( 1)Si 9 - H 49 162.6 218.5 165.5 205.3 4.7 -- -- -- 22. BD ( 1) C 11 - C 26 75.1 101.6 78.0 101.8 3.0 109.1 282.7 4.3 25. BD ( 1) C 12 - H 24 93.4 168.2 92.4 166.1 2.3 -- -- -- 26. BD ( 1) C 12 - H 25 19.0 301.6 18.3 307.5 2.0 -- -- -- 27. BD ( 1) C 12 - C 27 109.3 54.5 105.4 55.0 4.0 66.0 232.8 5.0 28. BD ( 1) C 13 - C 14 131.4 307.4 132.7 307.5 1.3 51.3 127.8 2.7 29. BD ( 2) C 13 - C 14 131.4 307.4 86.1 220.2 90.6 85.5 221.3 89.9 30. BD ( 1) C 13 - C 15 14.2 330.3 13.2 330.4 1.0 163.1 148.1 2.8 31. BD ( 1) C 14 - C 16 72.8 313.3 76.1 312.6 3.4 111.1 134.2 3.9 33. BD ( 1) C 15 - C 17 72.5 313.6 69.2 313.5 3.3 103.7 133.8 3.8 34. BD ( 2) C 15 - C 17 72.5 313.6 85.2 221.4 90.6 95.1 42.3 89.7 36. BD ( 1) C 16 - C 18 13.5 333.5 17.0 328.2 3.7 169.8 162.2 3.7 37. BD ( 2) C 16 - C 18 13.5 333.5 95.1 42.0 90.0 85.1 222.1 89.9 39. BD ( 1) C 17 - C 18 132.3 307.6 128.5 308.1 3.8 44.0 127.3 3.7 42. BD ( 1) C 26 - C 27 4.0 36.7 8.3 59.4 4.8 176.8 125.2 5.2 45. BD ( 1) C 27 - H 33 73.4 353.2 73.2 354.3 1.0 -- -- -- 47. BD ( 1) C 38 - C 39 64.8 243.1 -- -- -- 116.4 60.5 2.6 48. BD ( 2) C 38 - C 39 64.8 243.1 35.6 15.8 90.6 145.4 196.0 90.0 49. BD ( 1) C 38 - C 40 82.6 117.2 -- -- -- 99.0 299.3 2.6 50. BD ( 1) C 39 - C 41 57.3 175.1 56.5 179.0 3.3 121.9 350.8 3.7 52. BD ( 1) C 40 - C 43 57.4 174.8 58.0 171.0 3.3 123.4 359.3 3.8 53. BD ( 2) C 40 - C 43 57.4 174.8 145.5 196.2 90.0 145.5 196.1 90.0 55. BD ( 1) C 41 - C 45 83.1 116.5 81.1 119.5 3.6 95.0 293.3 3.7 56. BD ( 2) C 41 - C 45 83.1 116.5 34.6 16.4 89.9 34.6 16.2 89.9 58. BD ( 1) C 43 - C 45 65.2 244.0 63.7 240.3 3.7 113.3 67.6 3.7 94. LP ( 1) O 8 -- -- 152.9 60.5 -- -- -- -- 95. LP ( 2) O 8 -- -- 85.0 148.0 -- -- -- -- 96. LP ( 3) O 8 -- -- 93.8 241.6 -- -- -- -- 97. LP ( 4) O 8 -- -- 38.6 43.8 -- -- -- -- 98. LP*( 1)Si 9 -- -- 90.8 59.6 -- -- -- -- 879. BD*( 1) P 1 - H 10 51.1 220.1 79.3 215.3 28.5 -- -- -- 880. BD*( 1) P 1 - C 11 133.5 55.5 157.5 73.3 25.9 50.1 235.4 3.6 881. BD*( 1) P 1 - C 12 53.9 99.6 50.4 98.1 3.7 -- -- -- 883. BD*( 2) C 2 - C 3 14.1 330.9 92.7 55.3 91.3 88.5 234.4 89.9 888. BD*( 2) C 4 - C 6 73.6 322.7 93.4 52.2 90.5 86.6 231.6 89.8 891. BD*( 2) C 5 - C 7 133.4 319.6 87.4 232.9 89.5 86.7 232.1 89.5 906. BD*( 2) C 13 - C 14 131.4 307.4 86.1 220.2 90.6 85.5 221.3 89.9 911. BD*( 2) C 15 - C 17 72.5 313.6 85.2 221.4 90.6 95.1 42.3 89.7 914. BD*( 2) C 16 - C 18 13.5 333.5 95.1 42.0 90.0 85.1 222.1 89.9 925. BD*( 2) C 38 - C 39 64.8 243.1 35.6 15.8 90.6 145.4 196.0 90.0 930. BD*( 2) C 40 - C 43 57.4 174.8 145.5 196.2 90.0 145.5 196.1 90.0 933. BD*( 2) C 41 - C 45 83.1 116.5 34.6 16.4 89.9 34.6 16.2 89.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /153. RY*( 1) C 3 2.19 2.26 0.063 1. BD ( 1) P 1 - C 2 /179. RY*( 1) C 4 2.21 2.21 0.063 1. BD ( 1) P 1 - C 2 /342. RY*( 1) C 11 0.89 2.36 0.041 1. BD ( 1) P 1 - C 2 /878. BD*( 1) P 1 - C 2 0.51 0.90 0.019 1. BD ( 1) P 1 - C 2 /879. BD*( 1) P 1 - H 10 3.88 0.91 0.055 1. BD ( 1) P 1 - C 2 /880. BD*( 1) P 1 - C 11 3.81 0.86 0.053 1. BD ( 1) P 1 - C 2 /882. BD*( 1) C 2 - C 3 0.74 1.23 0.027 1. BD ( 1) P 1 - C 2 /884. BD*( 1) C 2 - C 4 0.78 1.22 0.028 1. BD ( 1) P 1 - C 2 /885. BD*( 1) C 3 - C 5 4.38 1.24 0.066 1. BD ( 1) P 1 - C 2 /887. BD*( 1) C 4 - C 6 4.58 1.24 0.068 1. BD ( 1) P 1 - C 2 /902. BD*( 1) C 12 - H 24 0.80 1.05 0.026 2. BD ( 1) P 1 - H 10 / 99. RY*( 1) P 1 7.26 1.75 0.102 2. BD ( 1) P 1 - H 10 /102. RY*( 4) P 1 0.64 1.66 0.030 2. BD ( 1) P 1 - H 10 /104. RY*( 6) P 1 0.73 1.71 0.032 2. BD ( 1) P 1 - H 10 /125. RY*( 27) P 1 0.57 7.05 0.058 2. BD ( 1) P 1 - H 10 /131. RY*( 5) C 2 0.80 2.29 0.039 2. BD ( 1) P 1 - H 10 /342. RY*( 1) C 11 3.47 2.21 0.080 2. BD ( 1) P 1 - H 10 /368. RY*( 1) C 12 1.49 2.14 0.052 2. BD ( 1) P 1 - H 10 /370. RY*( 3) C 12 0.57 1.85 0.030 2. BD ( 1) P 1 - H 10 /878. BD*( 1) P 1 - C 2 3.82 0.75 0.048 2. BD ( 1) P 1 - H 10 /879. BD*( 1) P 1 - H 10 4.42 0.76 0.053 2. BD ( 1) P 1 - H 10 /880. BD*( 1) P 1 - C 11 1.64 0.71 0.031 2. BD ( 1) P 1 - H 10 /881. BD*( 1) P 1 - C 12 9.12 0.74 0.074 2. BD ( 1) P 1 - H 10 /882. BD*( 1) C 2 - C 3 0.50 1.07 0.021 2. BD ( 1) P 1 - H 10 /883. BD*( 2) C 2 - C 3 2.50 0.53 0.035 2. BD ( 1) P 1 - H 10 /884. BD*( 1) C 2 - C 4 1.62 1.07 0.038 2. BD ( 1) P 1 - H 10 /902. BD*( 1) C 12 - H 24 0.64 0.90 0.022 2. BD ( 1) P 1 - H 10 /904. BD*( 1) C 12 - C 27 3.54 0.89 0.051 3. BD ( 1) P 1 - C 11 / 99. RY*( 1) P 1 4.62 1.82 0.082 3. BD ( 1) P 1 - C 11 /102. RY*( 4) P 1 0.82 1.73 0.034 3. BD ( 1) P 1 - C 11 /128. RY*( 2) C 2 0.51 1.47 0.025 3. BD ( 1) P 1 - C 11 /368. RY*( 1) C 12 1.22 2.21 0.047 3. BD ( 1) P 1 - C 11 /585. RY*( 1) C 26 0.84 1.95 0.037 3. BD ( 1) P 1 - C 11 /878. BD*( 1) P 1 - C 2 2.82 0.82 0.043 3. BD ( 1) P 1 - C 11 /879. BD*( 1) P 1 - H 10 1.85 0.83 0.036 3. BD ( 1) P 1 - C 11 /880. BD*( 1) P 1 - C 11 3.21 0.78 0.046 3. BD ( 1) P 1 - C 11 /881. BD*( 1) P 1 - C 12 6.96 0.81 0.068 3. BD ( 1) P 1 - C 11 /882. BD*( 1) C 2 - C 3 3.24 1.15 0.055 3. BD ( 1) P 1 - C 11 /903. BD*( 1) C 12 - H 25 1.49 0.99 0.035 3. BD ( 1) P 1 - C 11 /919. BD*( 1) C 26 - C 27 0.63 0.96 0.022 3. BD ( 1) P 1 - C 11 /920. BD*( 1) C 26 - H 31 2.73 1.00 0.047 4. BD ( 1) P 1 - C 12 / 99. RY*( 1) P 1 2.28 1.84 0.058 4. BD ( 1) P 1 - C 12 /342. RY*( 1) C 11 1.26 2.30 0.049 4. BD ( 1) P 1 - C 12 /611. RY*( 1) C 27 0.64 1.98 0.032 4. BD ( 1) P 1 - C 12 /879. BD*( 1) P 1 - H 10 5.39 0.85 0.062 4. BD ( 1) P 1 - C 12 /880. BD*( 1) P 1 - C 11 6.87 0.80 0.069 4. BD ( 1) P 1 - C 12 /883. BD*( 2) C 2 - C 3 0.52 0.63 0.018 4. BD ( 1) P 1 - C 12 /884. BD*( 1) C 2 - C 4 2.18 1.16 0.045 4. BD ( 1) P 1 - C 12 /901. BD*( 1) C 11 - H 35 1.04 1.04 0.030 4. BD ( 1) P 1 - C 12 /923. BD*( 1) C 27 - H 50 2.81 1.02 0.048 5. BD ( 1) C 2 - C 3 /179. RY*( 1) C 4 1.17 2.37 0.047 5. BD ( 1) C 2 - C 3 /180. RY*( 2) C 4 0.86 2.41 0.041 5. BD ( 1) C 2 - C 3 /205. RY*( 1) C 5 0.82 2.35 0.039 5. BD ( 1) C 2 - C 3 /206. RY*( 2) C 5 0.82 2.31 0.039 5. BD ( 1) C 2 - C 3 /878. BD*( 1) P 1 - C 2 0.88 1.06 0.028 5. BD ( 1) C 2 - C 3 /884. BD*( 1) C 2 - C 4 2.52 1.38 0.053 5. BD ( 1) C 2 - C 3 /885. BD*( 1) C 3 - C 5 2.03 1.40 0.048 5. BD ( 1) C 2 - C 3 /886. BD*( 1) C 3 - H 29 0.84 1.26 0.029 5. BD ( 1) C 2 - C 3 /889. BD*( 1) C 4 - H 30 3.72 1.27 0.061 5. BD ( 1) C 2 - C 3 /892. BD*( 1) C 5 - H 36 2.86 1.27 0.054 6. BD ( 2) C 2 - C 3 /182. RY*( 4) C 4 1.70 1.16 0.043 6. BD ( 2) C 2 - C 3 /207. RY*( 3) C 5 1.66 0.86 0.037 6. BD ( 2) C 2 - C 3 /879. BD*( 1) P 1 - H 10 1.76 0.57 0.029 6. BD ( 2) C 2 - C 3 /880. BD*( 1) P 1 - C 11 0.61 0.52 0.016 6. BD ( 2) C 2 - C 3 /881. BD*( 1) P 1 - C 12 1.65 0.55 0.028 6. BD ( 2) C 2 - C 3 /888. BD*( 2) C 4 - C 6 28.33 0.36 0.090 6. BD ( 2) C 2 - C 3 /891. BD*( 2) C 5 - C 7 27.02 0.35 0.087 7. BD ( 1) C 2 - C 4 /103. RY*( 5) P 1 0.56 2.21 0.032 7. BD ( 1) C 2 - C 4 /104. RY*( 6) P 1 0.58 2.02 0.031 7. BD ( 1) C 2 - C 4 /153. RY*( 1) C 3 1.23 2.41 0.049 7. BD ( 1) C 2 - C 4 /154. RY*( 2) C 3 0.70 2.13 0.035 7. BD ( 1) C 2 - C 4 /231. RY*( 1) C 6 0.95 2.34 0.042 7. BD ( 1) C 2 - C 4 /232. RY*( 2) C 6 0.84 2.27 0.039 7. BD ( 1) C 2 - C 4 /878. BD*( 1) P 1 - C 2 0.83 1.06 0.027 7. BD ( 1) C 2 - C 4 /882. BD*( 1) C 2 - C 3 2.48 1.38 0.052 7. BD ( 1) C 2 - C 4 /886. BD*( 1) C 3 - H 29 3.77 1.26 0.062 7. BD ( 1) C 2 - C 4 /887. BD*( 1) C 4 - C 6 2.02 1.40 0.047 7. BD ( 1) C 2 - C 4 /889. BD*( 1) C 4 - H 30 0.77 1.27 0.028 7. BD ( 1) C 2 - C 4 /894. BD*( 1) C 6 - H 37 2.96 1.27 0.055 8. BD ( 1) C 3 - C 5 /127. RY*( 1) C 2 1.65 2.28 0.055 8. BD ( 1) C 3 - C 5 /257. RY*( 1) C 7 0.85 2.37 0.040 8. BD ( 1) C 3 - C 5 /258. RY*( 2) C 7 0.88 2.56 0.043 8. BD ( 1) C 3 - C 5 /878. BD*( 1) P 1 - C 2 4.79 1.05 0.064 8. BD ( 1) C 3 - C 5 /882. BD*( 1) C 2 - C 3 2.85 1.38 0.056 8. BD ( 1) C 3 - C 5 /886. BD*( 1) C 3 - H 29 0.64 1.26 0.025 8. BD ( 1) C 3 - C 5 /890. BD*( 1) C 5 - C 7 1.78 1.39 0.044 8. BD ( 1) C 3 - C 5 /892. BD*( 1) C 5 - H 36 0.65 1.26 0.026 8. BD ( 1) C 3 - C 5 /895. BD*( 1) C 7 - H 28 2.90 1.27 0.054 9. BD ( 1) C 3 - H 29 /127. RY*( 1) C 2 1.57 2.08 0.051 9. BD ( 1) C 3 - H 29 /205. RY*( 1) C 5 1.21 2.15 0.046 9. BD ( 1) C 3 - H 29 /882. BD*( 1) C 2 - C 3 0.62 1.18 0.024 9. BD ( 1) C 3 - H 29 /884. BD*( 1) C 2 - C 4 6.11 1.18 0.076 9. BD ( 1) C 3 - H 29 /890. BD*( 1) C 5 - C 7 4.41 1.19 0.065 9. BD ( 1) C 3 - H 29 /892. BD*( 1) C 5 - H 36 0.53 1.07 0.021 10. BD ( 1) C 4 - C 6 /127. RY*( 1) C 2 1.32 2.28 0.049 10. BD ( 1) C 4 - C 6 /130. RY*( 4) C 2 0.61 1.99 0.031 10. BD ( 1) C 4 - C 6 /257. RY*( 1) C 7 0.76 2.37 0.038 10. BD ( 1) C 4 - C 6 /258. RY*( 2) C 7 0.84 2.56 0.042 10. BD ( 1) C 4 - C 6 /878. BD*( 1) P 1 - C 2 4.75 1.05 0.064 10. BD ( 1) C 4 - C 6 /884. BD*( 1) C 2 - C 4 2.77 1.37 0.055 10. BD ( 1) C 4 - C 6 /889. BD*( 1) C 4 - H 30 0.67 1.26 0.026 10. BD ( 1) C 4 - C 6 /893. BD*( 1) C 6 - C 7 1.79 1.39 0.044 10. BD ( 1) C 4 - C 6 /894. BD*( 1) C 6 - H 37 0.67 1.26 0.026 10. BD ( 1) C 4 - C 6 /895. BD*( 1) C 7 - H 28 2.94 1.26 0.054 11. BD ( 2) C 4 - C 6 /259. RY*( 3) C 7 1.32 0.87 0.033 11. BD ( 2) C 4 - C 6 /883. BD*( 2) C 2 - C 3 29.46 0.34 0.090 11. BD ( 2) C 4 - C 6 /891. BD*( 2) C 5 - C 7 29.47 0.35 0.091 12. BD ( 1) C 4 - H 30 /127. RY*( 1) C 2 1.57 2.08 0.051 12. BD ( 1) C 4 - H 30 /231. RY*( 1) C 6 1.27 2.14 0.047 12. BD ( 1) C 4 - H 30 /882. BD*( 1) C 2 - C 3 6.26 1.18 0.077 12. BD ( 1) C 4 - H 30 /884. BD*( 1) C 2 - C 4 0.56 1.17 0.023 12. BD ( 1) C 4 - H 30 /893. BD*( 1) C 6 - C 7 4.51 1.19 0.065 12. BD ( 1) C 4 - H 30 /894. BD*( 1) C 6 - H 37 0.54 1.06 0.022 13. BD ( 1) C 5 - C 7 /153. RY*( 1) C 3 0.86 2.41 0.041 13. BD ( 1) C 5 - C 7 /154. RY*( 2) C 3 0.97 2.13 0.041 13. BD ( 1) C 5 - C 7 /231. RY*( 1) C 6 0.90 2.34 0.041 13. BD ( 1) C 5 - C 7 /232. RY*( 2) C 6 1.03 2.27 0.043 13. BD ( 1) C 5 - C 7 /885. BD*( 1) C 3 - C 5 1.97 1.39 0.047 13. BD ( 1) C 5 - C 7 /886. BD*( 1) C 3 - H 29 3.05 1.26 0.055 13. BD ( 1) C 5 - C 7 /892. BD*( 1) C 5 - H 36 0.60 1.26 0.025 13. BD ( 1) C 5 - C 7 /893. BD*( 1) C 6 - C 7 1.76 1.39 0.044 13. BD ( 1) C 5 - C 7 /894. BD*( 1) C 6 - H 37 2.93 1.27 0.054 13. BD ( 1) C 5 - C 7 /895. BD*( 1) C 7 - H 28 0.59 1.26 0.024 14. BD ( 2) C 5 - C 7 /233. RY*( 3) C 6 1.13 0.94 0.032 14. BD ( 2) C 5 - C 7 /883. BD*( 2) C 2 - C 3 30.31 0.35 0.092 14. BD ( 2) C 5 - C 7 /888. BD*( 2) C 4 - C 6 27.59 0.35 0.089 15. BD ( 1) C 5 - H 36 /153. RY*( 1) C 3 2.22 2.21 0.063 15. BD ( 1) C 5 - H 36 /257. RY*( 1) C 7 1.76 2.18 0.055 15. BD ( 1) C 5 - H 36 /677. RY*( 1) H 36 0.51 1.72 0.027 15. BD ( 1) C 5 - H 36 /882. BD*( 1) C 2 - C 3 5.43 1.18 0.072 15. BD ( 1) C 5 - H 36 /886. BD*( 1) C 3 - H 29 0.50 1.06 0.021 15. BD ( 1) C 5 - H 36 /893. BD*( 1) C 6 - C 7 4.56 1.19 0.066 15. BD ( 1) C 5 - H 36 /895. BD*( 1) C 7 - H 28 0.50 1.07 0.021 16. BD ( 1) C 6 - C 7 /179. RY*( 1) C 4 1.00 2.36 0.043 16. BD ( 1) C 6 - C 7 /181. RY*( 3) C 4 0.95 1.98 0.039 16. BD ( 1) C 6 - C 7 /205. RY*( 1) C 5 0.83 2.35 0.040 16. BD ( 1) C 6 - C 7 /206. RY*( 2) C 5 1.13 2.30 0.046 16. BD ( 1) C 6 - C 7 /887. BD*( 1) C 4 - C 6 1.98 1.39 0.047 16. BD ( 1) C 6 - C 7 /889. BD*( 1) C 4 - H 30 3.12 1.26 0.056 16. BD ( 1) C 6 - C 7 /890. BD*( 1) C 5 - C 7 1.73 1.39 0.044 16. BD ( 1) C 6 - C 7 /892. BD*( 1) C 5 - H 36 2.95 1.26 0.054 16. BD ( 1) C 6 - C 7 /894. BD*( 1) C 6 - H 37 0.59 1.26 0.024 16. BD ( 1) C 6 - C 7 /895. BD*( 1) C 7 - H 28 0.60 1.26 0.025 17. BD ( 1) C 6 - H 37 /179. RY*( 1) C 4 2.30 2.16 0.063 17. BD ( 1) C 6 - H 37 /183. RY*( 5) C 4 0.58 2.21 0.032 17. BD ( 1) C 6 - H 37 /257. RY*( 1) C 7 1.84 2.17 0.057 17. BD ( 1) C 6 - H 37 /258. RY*( 2) C 7 0.51 2.36 0.031 17. BD ( 1) C 6 - H 37 /637. RY*( 1) H 28 0.51 1.68 0.026 17. BD ( 1) C 6 - H 37 /682. RY*( 1) H 37 0.57 1.75 0.028 17. BD ( 1) C 6 - H 37 /884. BD*( 1) C 2 - C 4 5.60 1.18 0.072 17. BD ( 1) C 6 - H 37 /889. BD*( 1) C 4 - H 30 0.51 1.06 0.021 17. BD ( 1) C 6 - H 37 /890. BD*( 1) C 5 - C 7 4.58 1.19 0.066 17. BD ( 1) C 6 - H 37 /895. BD*( 1) C 7 - H 28 0.51 1.07 0.021 18. BD ( 1) C 7 - H 28 /205. RY*( 1) C 5 2.10 2.15 0.060 18. BD ( 1) C 7 - H 28 /231. RY*( 1) C 6 2.14 2.14 0.061 18. BD ( 1) C 7 - H 28 /885. BD*( 1) C 3 - C 5 4.73 1.19 0.067 18. BD ( 1) C 7 - H 28 /887. BD*( 1) C 4 - C 6 4.79 1.20 0.068 18. BD ( 1) C 7 - H 28 /892. BD*( 1) C 5 - H 36 0.51 1.07 0.021 18. BD ( 1) C 7 - H 28 /894. BD*( 1) C 6 - H 37 0.51 1.07 0.021 22. BD ( 1) C 11 - C 26 /611. RY*( 1) C 27 0.51 2.07 0.029 22. BD ( 1) C 11 - C 26 /879. BD*( 1) P 1 - H 10 1.32 0.94 0.033 22. BD ( 1) C 11 - C 26 /881. BD*( 1) P 1 - C 12 1.04 0.92 0.029 22. BD ( 1) C 11 - C 26 /923. BD*( 1) C 27 - H 50 2.21 1.11 0.044 23. BD ( 1) C 11 - H 34 /103. RY*( 5) P 1 0.59 1.97 0.031 23. BD ( 1) C 11 - H 34 /878. BD*( 1) P 1 - C 2 1.06 0.82 0.027 23. BD ( 1) C 11 - H 34 /879. BD*( 1) P 1 - H 10 3.19 0.83 0.048 23. BD ( 1) C 11 - H 34 /920. BD*( 1) C 26 - H 31 0.62 1.00 0.022 23. BD ( 1) C 11 - H 34 /921. BD*( 1) C 26 - H 32 3.12 0.98 0.049 24. BD ( 1) C 11 - H 35 /586. RY*( 2) C 26 0.91 2.34 0.041 24. BD ( 1) C 11 - H 35 /879. BD*( 1) P 1 - H 10 0.51 0.83 0.019 24. BD ( 1) C 11 - H 35 /919. BD*( 1) C 26 - C 27 2.68 0.96 0.045 24. BD ( 1) C 11 - H 35 /921. BD*( 1) C 26 - H 32 0.61 0.99 0.022 25. BD ( 1) C 12 - H 24 /104. RY*( 6) P 1 0.62 1.79 0.030 25. BD ( 1) C 12 - H 24 /611. RY*( 1) C 27 0.59 1.97 0.031 25. BD ( 1) C 12 - H 24 /878. BD*( 1) P 1 - C 2 2.92 0.83 0.045 25. BD ( 1) C 12 - H 24 /879. BD*( 1) P 1 - H 10 0.52 0.84 0.019 25. BD ( 1) C 12 - H 24 /922. BD*( 1) C 27 - H 33 2.91 0.99 0.048 25. BD ( 1) C 12 - H 24 /923. BD*( 1) C 27 - H 50 0.59 1.00 0.022 26. BD ( 1) C 12 - H 25 /612. RY*( 2) C 27 1.08 2.29 0.045 26. BD ( 1) C 12 - H 25 /878. BD*( 1) P 1 - C 2 0.60 0.84 0.020 26. BD ( 1) C 12 - H 25 /880. BD*( 1) P 1 - C 11 1.08 0.80 0.028 26. BD ( 1) C 12 - H 25 /919. BD*( 1) C 26 - C 27 2.27 0.97 0.042 26. BD ( 1) C 12 - H 25 /922. BD*( 1) C 27 - H 33 0.51 1.00 0.020 27. BD ( 1) C 12 - C 27 /585. RY*( 1) C 26 0.60 2.08 0.031 27. BD ( 1) C 12 - C 27 /920. BD*( 1) C 26 - H 31 2.16 1.13 0.044 42. BD ( 1) C 26 - C 27 /901. BD*( 1) C 11 - H 35 2.24 1.12 0.045 42. BD ( 1) C 26 - C 27 /903. BD*( 1) C 12 - H 25 2.91 1.09 0.050 43. BD ( 1) C 26 - H 31 /344. RY*( 3) C 11 0.76 1.99 0.035 43. BD ( 1) C 26 - H 31 /612. RY*( 2) C 27 0.68 2.28 0.035 43. BD ( 1) C 26 - H 31 /880. BD*( 1) P 1 - C 11 3.15 0.78 0.046 43. BD ( 1) C 26 - H 31 /900. BD*( 1) C 11 - H 34 0.57 1.00 0.021 43. BD ( 1) C 26 - H 31 /904. BD*( 1) C 12 - C 27 2.56 0.97 0.044 44. BD ( 1) C 26 - H 32 /343. RY*( 2) C 11 0.72 1.87 0.033 44. BD ( 1) C 26 - H 32 /900. BD*( 1) C 11 - H 34 2.92 0.99 0.048 44. BD ( 1) C 26 - H 32 /922. BD*( 1) C 27 - H 33 3.05 0.98 0.049 45. BD ( 1) C 27 - H 33 /369. RY*( 2) C 12 0.77 1.91 0.034 45. BD ( 1) C 27 - H 33 /902. BD*( 1) C 12 - H 24 3.43 0.97 0.052 45. BD ( 1) C 27 - H 33 /921. BD*( 1) C 26 - H 32 2.91 0.98 0.048 46. BD ( 1) C 27 - H 50 /370. RY*( 3) C 12 0.56 1.92 0.029 46. BD ( 1) C 27 - H 50 /586. RY*( 2) C 26 0.64 2.34 0.035 46. BD ( 1) C 27 - H 50 /881. BD*( 1) P 1 - C 12 3.37 0.81 0.048 46. BD ( 1) C 27 - H 50 /899. BD*( 1) C 11 - C 26 2.55 0.97 0.045 46. BD ( 1) C 27 - H 50 /902. BD*( 1) C 12 - H 24 0.60 0.98 0.022 62. CR ( 2) P 1 / 99. RY*( 1) P 1 1.12 9.11 0.092 62. CR ( 2) P 1 /127. RY*( 1) C 2 0.95 9.33 0.084 62. CR ( 2) P 1 /879. BD*( 1) P 1 - H 10 2.04 8.11 0.121 62. CR ( 2) P 1 /880. BD*( 1) P 1 - C 11 3.70 8.06 0.163 62. CR ( 2) P 1 /882. BD*( 1) C 2 - C 3 1.55 8.43 0.103 62. CR ( 2) P 1 /884. BD*( 1) C 2 - C 4 1.45 8.43 0.099 66. CR ( 1) C 2 /154. RY*( 2) C 3 1.29 11.72 0.110 66. CR ( 1) C 2 /180. RY*( 2) C 4 1.21 12.00 0.108 66. CR ( 1) C 2 /885. BD*( 1) C 3 - C 5 0.55 10.99 0.069 66. CR ( 1) C 2 /887. BD*( 1) C 4 - C 6 0.56 10.99 0.070 67. CR ( 1) C 3 /128. RY*( 2) C 2 0.57 11.30 0.072 67. CR ( 1) C 3 /130. RY*( 4) C 2 1.09 11.58 0.100 67. CR ( 1) C 3 /206. RY*( 2) C 5 1.34 11.90 0.113 67. CR ( 1) C 3 /643. RY*( 2) H 29 0.56 12.65 0.075 67. CR ( 1) C 3 /878. BD*( 1) P 1 - C 2 0.99 10.65 0.094 67. CR ( 1) C 3 /884. BD*( 1) C 2 - C 4 0.67 10.97 0.077 67. CR ( 1) C 3 /890. BD*( 1) C 5 - C 7 0.55 10.98 0.070 68. CR ( 1) C 4 /127. RY*( 1) C 2 0.51 11.88 0.069 68. CR ( 1) C 4 /130. RY*( 4) C 2 1.71 11.58 0.126 68. CR ( 1) C 4 /232. RY*( 2) C 6 1.46 11.87 0.118 68. CR ( 1) C 4 /648. RY*( 2) H 30 0.53 12.64 0.073 68. CR ( 1) C 4 /878. BD*( 1) P 1 - C 2 0.97 10.65 0.093 68. CR ( 1) C 4 /882. BD*( 1) C 2 - C 3 0.67 10.97 0.077 68. CR ( 1) C 4 /893. BD*( 1) C 6 - C 7 0.56 10.98 0.070 69. CR ( 1) C 5 /154. RY*( 2) C 3 0.70 11.72 0.081 69. CR ( 1) C 5 /157. RY*( 5) C 3 0.62 11.90 0.077 69. CR ( 1) C 5 /258. RY*( 2) C 7 0.89 12.15 0.093 69. CR ( 1) C 5 /882. BD*( 1) C 2 - C 3 0.80 10.98 0.084 69. CR ( 1) C 5 /893. BD*( 1) C 6 - C 7 0.55 10.98 0.069 70. CR ( 1) C 6 /181. RY*( 3) C 4 0.51 11.57 0.069 70. CR ( 1) C 6 /258. RY*( 2) C 7 0.86 12.15 0.091 70. CR ( 1) C 6 /260. RY*( 4) C 7 0.63 11.83 0.077 70. CR ( 1) C 6 /884. BD*( 1) C 2 - C 4 0.80 10.97 0.084 70. CR ( 1) C 6 /890. BD*( 1) C 5 - C 7 0.54 10.98 0.069 71. CR ( 1) C 7 /206. RY*( 2) C 5 1.16 11.90 0.105 71. CR ( 1) C 7 /232. RY*( 2) C 6 1.11 11.87 0.102 71. CR ( 1) C 7 /885. BD*( 1) C 3 - C 5 0.59 10.99 0.072 71. CR ( 1) C 7 /887. BD*( 1) C 4 - C 6 0.61 10.99 0.073 78. CR ( 1) C 11 /588. RY*( 4) C 26 0.62 11.96 0.077 78. CR ( 1) C 11 /879. BD*( 1) P 1 - H 10 1.49 10.64 0.118 79. CR ( 1) C 12 /614. RY*( 4) C 27 0.62 11.79 0.076 879. BD*( 1) P 1 - H 10 / 99. RY*( 1) P 1 8.38 0.99 0.230 879. BD*( 1) P 1 - H 10 /102. RY*( 4) P 1 1.69 0.90 0.112 879. BD*( 1) P 1 - H 10 /337. RY*( 1) H 10 6.23 0.70 0.191 879. BD*( 1) P 1 - H 10 /340. RY*( 4) H 10 0.56 1.90 0.095 880. BD*( 1) P 1 - C 11 / 99. RY*( 1) P 1 7.34 1.04 0.214 880. BD*( 1) P 1 - C 11 /102. RY*( 4) P 1 0.71 0.95 0.072 880. BD*( 1) P 1 - C 11 /104. RY*( 6) P 1 0.89 1.01 0.083 880. BD*( 1) P 1 - C 11 /345. RY*( 4) C 11 0.83 0.79 0.071 880. BD*( 1) P 1 - C 11 /879. BD*( 1) P 1 - H 10 59.97 0.05 0.110 880. BD*( 1) P 1 - C 11 /881. BD*( 1) P 1 - C 12 0.91 0.03 0.011 880. BD*( 1) P 1 - C 11 /882. BD*( 1) C 2 - C 3 0.80 0.37 0.045 880. BD*( 1) P 1 - C 11 /903. BD*( 1) C 12 - H 25 0.51 0.21 0.028 880. BD*( 1) P 1 - C 11 /919. BD*( 1) C 26 - C 27 0.71 0.18 0.030 881. BD*( 1) P 1 - C 12 / 99. RY*( 1) P 1 2.59 1.01 0.142 881. BD*( 1) P 1 - C 12 /100. RY*( 2) P 1 1.58 1.18 0.138 881. BD*( 1) P 1 - C 12 /374. RY*( 7) C 12 0.60 0.93 0.078 881. BD*( 1) P 1 - C 12 /878. BD*( 1) P 1 - C 2 0.91 0.01 0.009 881. BD*( 1) P 1 - C 12 /882. BD*( 1) C 2 - C 3 0.50 0.34 0.040 881. BD*( 1) P 1 - C 12 /884. BD*( 1) C 2 - C 4 0.66 0.33 0.046 881. BD*( 1) P 1 - C 12 /899. BD*( 1) C 11 - C 26 0.72 0.16 0.034 881. BD*( 1) P 1 - C 12 /919. BD*( 1) C 26 - C 27 0.69 0.15 0.032 883. BD*( 2) C 2 - C 3 /155. RY*( 3) C 3 2.14 0.77 0.085 883. BD*( 2) C 2 - C 3 /207. RY*( 3) C 5 0.52 0.50 0.034 883. BD*( 2) C 2 - C 3 /879. BD*( 1) P 1 - H 10 2.94 0.22 0.043 883. BD*( 2) C 2 - C 3 /881. BD*( 1) P 1 - C 12 1.96 0.20 0.035 888. BD*( 2) C 4 - C 6 /182. RY*( 4) C 4 0.71 0.80 0.053 888. BD*( 2) C 4 - C 6 /233. RY*( 3) C 6 2.23 0.59 0.081 891. BD*( 2) C 5 - C 7 /207. RY*( 3) C 5 2.25 0.50 0.074 891. BD*( 2) C 5 - C 7 /259. RY*( 3) C 7 2.33 0.53 0.077 from unit 1 to unit 2 1. BD ( 1) P 1 - C 2 /285. RY*( 3) O 8 0.06 1.67 0.009 2. BD ( 1) P 1 - H 10 /283. RY*( 1) O 8 0.70 1.93 0.034 2. BD ( 1) P 1 - H 10 /285. RY*( 3) O 8 0.18 1.52 0.015 2. BD ( 1) P 1 - H 10 /286. RY*( 4) O 8 0.06 2.11 0.010 2. BD ( 1) P 1 - H 10 /291. RY*( 9) O 8 0.12 4.97 0.022 2. BD ( 1) P 1 - H 10 /295. RY*( 13) O 8 0.05 3.34 0.012 3. BD ( 1) P 1 - C 11 /283. RY*( 1) O 8 1.26 2.00 0.046 3. BD ( 1) P 1 - C 11 /284. RY*( 2) O 8 0.22 2.26 0.020 3. BD ( 1) P 1 - C 11 /285. RY*( 3) O 8 0.09 1.59 0.011 3. BD ( 1) P 1 - C 11 /286. RY*( 4) O 8 0.24 2.18 0.021 4. BD ( 1) P 1 - C 12 /283. RY*( 1) O 8 0.15 2.02 0.016 4. BD ( 1) P 1 - C 12 /284. RY*( 2) O 8 0.08 2.28 0.012 4. BD ( 1) P 1 - C 12 /291. RY*( 9) O 8 0.09 5.07 0.019 879. BD*( 1) P 1 - H 10 /283. RY*( 1) O 8 0.07 1.17 0.026 880. BD*( 1) P 1 - C 11 /283. RY*( 1) O 8 0.24 1.22 0.047 880. BD*( 1) P 1 - C 11 /286. RY*( 4) O 8 0.06 1.40 0.025 881. BD*( 1) P 1 - C 12 /291. RY*( 9) O 8 0.07 4.24 0.058 from unit 1 to unit 3 1. BD ( 1) P 1 - C 2 / 98. LP*( 1)Si 9 0.15 0.74 0.010 2. BD ( 1) P 1 - H 10 / 98. LP*( 1)Si 9 11.22 0.59 0.077 2. BD ( 1) P 1 - H 10 /313. RY*( 5)Si 9 0.09 2.20 0.013 2. BD ( 1) P 1 - H 10 /316. RY*( 8)Si 9 0.07 2.57 0.012 2. BD ( 1) P 1 - H 10 /896. BD*( 1)Si 9 - C 13 0.20 0.77 0.011 2. BD ( 1) P 1 - H 10 /897. BD*( 1)Si 9 - C 38 0.33 0.77 0.014 2. BD ( 1) P 1 - H 10 /898. BD*( 1)Si 9 - H 49 0.10 0.80 0.008 2. BD ( 1) P 1 - H 10 /905. BD*( 1) C 13 - C 14 0.06 1.08 0.007 2. BD ( 1) P 1 - H 10 /910. BD*( 1) C 15 - C 17 0.08 1.09 0.008 2. BD ( 1) P 1 - H 10 /912. BD*( 1) C 15 - H 20 0.05 0.97 0.006 2. BD ( 1) P 1 - H 10 /924. BD*( 1) C 38 - C 39 0.09 1.08 0.009 2. BD ( 1) P 1 - H 10 /925. BD*( 2) C 38 - C 39 0.31 0.54 0.012 2. BD ( 1) P 1 - H 10 /930. BD*( 2) C 40 - C 43 0.11 0.54 0.007 3. BD ( 1) P 1 - C 11 / 98. LP*( 1)Si 9 6.70 0.66 0.063 3. BD ( 1) P 1 - C 11 /897. BD*( 1)Si 9 - C 38 0.07 0.84 0.007 3. BD ( 1) P 1 - C 11 /898. BD*( 1)Si 9 - H 49 0.16 0.87 0.011 4. BD ( 1) P 1 - C 12 / 98. LP*( 1)Si 9 0.21 0.68 0.011 6. BD ( 2) C 2 - C 3 /451. RY*( 6) C 15 0.20 2.35 0.021 6. BD ( 2) C 2 - C 3 /453. RY*( 8) C 15 0.06 2.05 0.010 6. BD ( 2) C 2 - C 3 /911. BD*( 2) C 15 - C 17 0.52 0.36 0.012 11. BD ( 2) C 4 - C 6 /404. RY*( 11) C 13 0.06 2.43 0.012 14. BD ( 2) C 5 - C 7 /911. BD*( 2) C 15 - C 17 0.21 0.36 0.008 24. BD ( 1) C 11 - H 35 / 98. LP*( 1)Si 9 0.15 0.66 0.010 25. BD ( 1) C 12 - H 24 /822. RY*( 1) H 44 0.06 1.34 0.008 61. CR ( 1) P 1 / 98. LP*( 1)Si 9 0.12 77.09 0.095 62. CR ( 2) P 1 / 98. LP*( 1)Si 9 0.94 7.95 0.084 62. CR ( 2) P 1 /311. RY*( 3)Si 9 0.05 9.24 0.019 65. CR ( 5) P 1 / 98. LP*( 1)Si 9 0.06 5.11 0.017 879. BD*( 1) P 1 - H 10 /314. RY*( 6)Si 9 0.09 0.96 0.027 879. BD*( 1) P 1 - H 10 /689. RY*( 3) C 38 0.06 0.72 0.019 879. BD*( 1) P 1 - H 10 /896. BD*( 1)Si 9 - C 13 0.90 0.01 0.009 879. BD*( 1) P 1 - H 10 /898. BD*( 1)Si 9 - H 49 2.71 0.04 0.030 879. BD*( 1) P 1 - H 10 /912. BD*( 1) C 15 - H 20 0.17 0.21 0.017 880. BD*( 1) P 1 - C 11 /898. BD*( 1)Si 9 - H 49 0.68 0.09 0.021 881. BD*( 1) P 1 - C 12 /896. BD*( 1)Si 9 - C 13 0.14 0.03 0.006 881. BD*( 1) P 1 - C 12 /897. BD*( 1)Si 9 - C 38 0.65 0.03 0.012 883. BD*( 2) C 2 - C 3 /911. BD*( 2) C 15 - C 17 1.05 0.01 0.005 888. BD*( 2) C 4 - C 6 / 98. LP*( 1)Si 9 0.09 0.05 0.003 from unit 2 to unit 1 72. CR ( 1) O 8 / 99. RY*( 1) P 1 1.15 20.66 0.140 72. CR ( 1) O 8 /102. RY*( 4) P 1 0.85 20.57 0.119 72. CR ( 1) O 8 /103. RY*( 5) P 1 0.28 20.81 0.068 72. CR ( 1) O 8 /105. RY*( 7) P 1 0.28 20.59 0.068 72. CR ( 1) O 8 /878. BD*( 1) P 1 - C 2 0.31 19.66 0.072 72. CR ( 1) O 8 /879. BD*( 1) P 1 - H 10 3.11 19.67 0.232 72. CR ( 1) O 8 /880. BD*( 1) P 1 - C 11 3.07 19.62 0.231 72. CR ( 1) O 8 /881. BD*( 1) P 1 - C 12 3.45 19.65 0.241 94. LP ( 1) O 8 / 99. RY*( 1) P 1 0.26 1.81 0.019 94. LP ( 1) O 8 /101. RY*( 3) P 1 2.98 1.70 0.064 94. LP ( 1) O 8 /102. RY*( 4) P 1 0.54 1.72 0.027 94. LP ( 1) O 8 /103. RY*( 5) P 1 0.59 1.96 0.031 94. LP ( 1) O 8 /104. RY*( 6) P 1 0.33 1.77 0.022 94. LP ( 1) O 8 /105. RY*( 7) P 1 0.39 1.73 0.024 94. LP ( 1) O 8 /125. RY*( 27) P 1 0.08 7.11 0.022 94. LP ( 1) O 8 /338. RY*( 2) H 10 0.05 2.74 0.011 94. LP ( 1) O 8 /342. RY*( 1) C 11 0.06 2.27 0.011 94. LP ( 1) O 8 /345. RY*( 4) C 11 0.10 1.56 0.011 94. LP ( 1) O 8 /878. BD*( 1) P 1 - C 2 0.99 0.81 0.026 94. LP ( 1) O 8 /880. BD*( 1) P 1 - C 11 7.05 0.76 0.068 94. LP ( 1) O 8 /881. BD*( 1) P 1 - C 12 3.79 0.80 0.050 94. LP ( 1) O 8 /884. BD*( 1) C 2 - C 4 0.08 1.13 0.008 94. LP ( 1) O 8 /899. BD*( 1) C 11 - C 26 0.45 0.95 0.019 94. LP ( 1) O 8 /900. BD*( 1) C 11 - H 34 0.21 0.98 0.013 94. LP ( 1) O 8 /904. BD*( 1) C 12 - C 27 0.05 0.95 0.006 95. LP ( 2) O 8 /100. RY*( 2) P 1 3.88 1.83 0.077 95. LP ( 2) O 8 /104. RY*( 6) P 1 0.26 1.63 0.019 95. LP ( 2) O 8 /107. RY*( 9) P 1 0.07 2.81 0.013 95. LP ( 2) O 8 /108. RY*( 10) P 1 0.10 2.02 0.013 95. LP ( 2) O 8 /115. RY*( 17) P 1 0.10 2.79 0.016 95. LP ( 2) O 8 /121. RY*( 23) P 1 0.05 6.95 0.017 95. LP ( 2) O 8 /344. RY*( 3) C 11 0.06 1.83 0.009 95. LP ( 2) O 8 /878. BD*( 1) P 1 - C 2 11.53 0.66 0.079 95. LP ( 2) O 8 /879. BD*( 1) P 1 - H 10 1.33 0.67 0.027 95. LP ( 2) O 8 /880. BD*( 1) P 1 - C 11 0.22 0.62 0.011 95. LP ( 2) O 8 /881. BD*( 1) P 1 - C 12 4.03 0.65 0.046 95. LP ( 2) O 8 /882. BD*( 1) C 2 - C 3 0.17 0.99 0.012 95. LP ( 2) O 8 /883. BD*( 2) C 2 - C 3 0.25 0.45 0.010 95. LP ( 2) O 8 /887. BD*( 1) C 4 - C 6 0.07 1.00 0.007 95. LP ( 2) O 8 /899. BD*( 1) C 11 - C 26 0.07 0.81 0.007 95. LP ( 2) O 8 /900. BD*( 1) C 11 - H 34 0.07 0.84 0.007 96. LP ( 3) O 8 /101. RY*( 3) P 1 0.82 1.86 0.038 96. LP ( 3) O 8 /102. RY*( 4) P 1 1.79 1.87 0.056 96. LP ( 3) O 8 /103. RY*( 5) P 1 0.87 2.12 0.041 96. LP ( 3) O 8 /105. RY*( 7) P 1 0.26 1.89 0.022 96. LP ( 3) O 8 /108. RY*( 10) P 1 0.08 2.33 0.013 96. LP ( 3) O 8 /110. RY*( 12) P 1 0.16 2.60 0.019 96. LP ( 3) O 8 /112. RY*( 14) P 1 0.13 2.89 0.019 96. LP ( 3) O 8 /115. RY*( 17) P 1 0.08 3.09 0.015 96. LP ( 3) O 8 /878. BD*( 1) P 1 - C 2 0.08 0.97 0.008 96. LP ( 3) O 8 /879. BD*( 1) P 1 - H 10 3.03 0.97 0.050 96. LP ( 3) O 8 /880. BD*( 1) P 1 - C 11 0.10 0.92 0.009 96. LP ( 3) O 8 /881. BD*( 1) P 1 - C 12 4.84 0.95 0.063 97. LP ( 4) O 8 / 99. RY*( 1) P 1 30.18 1.95 0.236 97. LP ( 4) O 8 /102. RY*( 4) P 1 0.93 1.86 0.041 97. LP ( 4) O 8 /103. RY*( 5) P 1 1.19 2.10 0.050 97. LP ( 4) O 8 /104. RY*( 6) P 1 0.84 1.91 0.040 97. LP ( 4) O 8 /106. RY*( 8) P 1 0.16 1.81 0.017 97. LP ( 4) O 8 /111. RY*( 13) P 1 0.08 2.56 0.014 97. LP ( 4) O 8 /112. RY*( 14) P 1 0.06 2.88 0.013 97. LP ( 4) O 8 /113. RY*( 15) P 1 0.14 3.46 0.022 97. LP ( 4) O 8 /116. RY*( 18) P 1 0.35 4.44 0.039 97. LP ( 4) O 8 /119. RY*( 21) P 1 0.18 12.16 0.046 97. LP ( 4) O 8 /121. RY*( 23) P 1 0.22 7.24 0.039 97. LP ( 4) O 8 /122. RY*( 24) P 1 0.23 3.25 0.027 97. LP ( 4) O 8 /123. RY*( 25) P 1 0.05 3.47 0.013 97. LP ( 4) O 8 /124. RY*( 26) P 1 0.11 3.91 0.020 97. LP ( 4) O 8 /125. RY*( 27) P 1 0.23 7.25 0.040 97. LP ( 4) O 8 /126. RY*( 28) P 1 0.16 7.46 0.035 97. LP ( 4) O 8 /129. RY*( 3) C 2 0.20 1.75 0.019 97. LP ( 4) O 8 /130. RY*( 4) C 2 0.89 1.88 0.041 97. LP ( 4) O 8 /136. RY*( 10) C 2 0.05 3.26 0.013 97. LP ( 4) O 8 /342. RY*( 1) C 11 0.12 2.41 0.017 97. LP ( 4) O 8 /346. RY*( 5) C 11 0.07 2.22 0.012 97. LP ( 4) O 8 /348. RY*( 7) C 11 0.05 2.03 0.010 97. LP ( 4) O 8 /368. RY*( 1) C 12 0.10 2.34 0.015 97. LP ( 4) O 8 /369. RY*( 2) C 12 0.11 2.04 0.015 97. LP ( 4) O 8 /374. RY*( 7) C 12 0.13 1.87 0.015 97. LP ( 4) O 8 /878. BD*( 1) P 1 - C 2 0.30 0.95 0.016 97. LP ( 4) O 8 /879. BD*( 1) P 1 - H 10 59.04 0.96 0.223 97. LP ( 4) O 8 /880. BD*( 1) P 1 - C 11 61.28 0.91 0.220 97. LP ( 4) O 8 /881. BD*( 1) P 1 - C 12 32.96 0.94 0.167 97. LP ( 4) O 8 /883. BD*( 2) C 2 - C 3 0.09 0.74 0.007 97. LP ( 4) O 8 /884. BD*( 1) C 2 - C 4 0.64 1.27 0.028 97. LP ( 4) O 8 /885. BD*( 1) C 3 - C 5 0.09 1.29 0.010 97. LP ( 4) O 8 /899. BD*( 1) C 11 - C 26 0.08 1.10 0.009 97. LP ( 4) O 8 /900. BD*( 1) C 11 - H 34 0.06 1.12 0.008 97. LP ( 4) O 8 /902. BD*( 1) C 12 - H 24 0.24 1.10 0.016 within unit 2 None above threshold from unit 2 to unit 3 72. CR ( 1) O 8 / 98. LP*( 1)Si 9 16.78 19.50 0.556 72. CR ( 1) O 8 /309. RY*( 1)Si 9 0.07 20.82 0.034 72. CR ( 1) O 8 /310. RY*( 2)Si 9 0.19 20.86 0.057 72. CR ( 1) O 8 /311. RY*( 3)Si 9 1.04 20.79 0.131 72. CR ( 1) O 8 /898. BD*( 1)Si 9 - H 49 0.07 19.71 0.033 94. LP ( 1) O 8 / 98. LP*( 1)Si 9 12.39 0.65 0.086 94. LP ( 1) O 8 /310. RY*( 2)Si 9 0.79 2.00 0.036 94. LP ( 1) O 8 /311. RY*( 3)Si 9 1.96 1.94 0.056 94. LP ( 1) O 8 /317. RY*( 9)Si 9 0.16 1.71 0.015 94. LP ( 1) O 8 /320. RY*( 12)Si 9 0.08 1.83 0.011 94. LP ( 1) O 8 /321. RY*( 13)Si 9 0.14 2.30 0.016 94. LP ( 1) O 8 /322. RY*( 14)Si 9 0.13 1.69 0.013 94. LP ( 1) O 8 /327. RY*( 19)Si 9 0.05 2.50 0.010 94. LP ( 1) O 8 /395. RY*( 2) C 13 0.06 1.84 0.009 94. LP ( 1) O 8 /396. RY*( 3) C 13 0.09 1.82 0.012 94. LP ( 1) O 8 /688. RY*( 2) C 38 0.07 2.02 0.010 94. LP ( 1) O 8 /689. RY*( 3) C 38 0.10 1.54 0.011 94. LP ( 1) O 8 /896. BD*( 1)Si 9 - C 13 1.02 0.83 0.026 94. LP ( 1) O 8 /897. BD*( 1)Si 9 - C 38 2.10 0.82 0.037 94. LP ( 1) O 8 /898. BD*( 1)Si 9 - H 49 4.58 0.86 0.056 94. LP ( 1) O 8 /906. BD*( 2) C 13 - C 14 0.14 0.60 0.009 94. LP ( 1) O 8 /924. BD*( 1) C 38 - C 39 0.11 1.14 0.010 95. LP ( 2) O 8 / 98. LP*( 1)Si 9 1.72 0.51 0.028 95. LP ( 2) O 8 /309. RY*( 1)Si 9 3.69 1.83 0.075 95. LP ( 2) O 8 /310. RY*( 2)Si 9 0.36 1.86 0.024 95. LP ( 2) O 8 /311. RY*( 3)Si 9 0.20 1.80 0.017 95. LP ( 2) O 8 /317. RY*( 9)Si 9 0.11 1.57 0.012 95. LP ( 2) O 8 /320. RY*( 12)Si 9 0.07 1.69 0.010 95. LP ( 2) O 8 /322. RY*( 14)Si 9 0.08 1.55 0.010 95. LP ( 2) O 8 /896. BD*( 1)Si 9 - C 13 6.70 0.68 0.061 95. LP ( 2) O 8 /897. BD*( 1)Si 9 - C 38 6.59 0.68 0.061 95. LP ( 2) O 8 /898. BD*( 1)Si 9 - H 49 0.06 0.72 0.006 95. LP ( 2) O 8 /906. BD*( 2) C 13 - C 14 0.34 0.45 0.012 95. LP ( 2) O 8 /924. BD*( 1) C 38 - C 39 0.15 0.99 0.011 95. LP ( 2) O 8 /925. BD*( 2) C 38 - C 39 0.06 0.45 0.005 95. LP ( 2) O 8 /929. BD*( 1) C 40 - C 43 0.09 1.00 0.008 96. LP ( 3) O 8 / 98. LP*( 1)Si 9 279.48 0.81 0.425 96. LP ( 3) O 8 /309. RY*( 1)Si 9 0.50 2.13 0.031 96. LP ( 3) O 8 /310. RY*( 2)Si 9 2.44 2.16 0.070 96. LP ( 3) O 8 /311. RY*( 3)Si 9 1.14 2.10 0.047 96. LP ( 3) O 8 /312. RY*( 4)Si 9 0.15 2.37 0.019 96. LP ( 3) O 8 /313. RY*( 5)Si 9 1.67 2.42 0.061 96. LP ( 3) O 8 /315. RY*( 7)Si 9 0.26 2.27 0.024 96. LP ( 3) O 8 /316. RY*( 8)Si 9 1.13 2.79 0.054 96. LP ( 3) O 8 /318. RY*( 10)Si 9 0.82 2.49 0.044 96. LP ( 3) O 8 /319. RY*( 11)Si 9 0.07 1.77 0.011 96. LP ( 3) O 8 /321. RY*( 13)Si 9 0.35 2.46 0.028 96. LP ( 3) O 8 /322. RY*( 14)Si 9 0.24 1.85 0.020 96. LP ( 3) O 8 /323. RY*( 15)Si 9 0.68 2.24 0.038 96. LP ( 3) O 8 /325. RY*( 17)Si 9 0.84 3.72 0.054 96. LP ( 3) O 8 /326. RY*( 18)Si 9 1.12 4.69 0.070 96. LP ( 3) O 8 /330. RY*( 22)Si 9 0.41 3.22 0.035 96. LP ( 3) O 8 /333. RY*( 25)Si 9 0.12 2.74 0.017 96. LP ( 3) O 8 /394. RY*( 1) C 13 0.54 2.36 0.034 96. LP ( 3) O 8 /395. RY*( 2) C 13 0.52 2.00 0.031 96. LP ( 3) O 8 /396. RY*( 3) C 13 1.21 1.98 0.047 96. LP ( 3) O 8 /397. RY*( 4) C 13 0.10 1.73 0.013 96. LP ( 3) O 8 /400. RY*( 7) C 13 0.13 2.92 0.019 96. LP ( 3) O 8 /404. RY*( 11) C 13 0.11 2.83 0.017 96. LP ( 3) O 8 /451. RY*( 6) C 15 0.07 2.75 0.013 96. LP ( 3) O 8 /453. RY*( 8) C 15 0.05 2.44 0.011 96. LP ( 3) O 8 /555. RY*( 1) H 20 0.08 1.50 0.011 96. LP ( 3) O 8 /687. RY*( 1) C 38 0.62 2.26 0.036 96. LP ( 3) O 8 /688. RY*( 2) C 38 0.23 2.17 0.022 96. LP ( 3) O 8 /689. RY*( 3) C 38 0.67 1.70 0.032 96. LP ( 3) O 8 /690. RY*( 4) C 38 0.27 1.86 0.021 96. LP ( 3) O 8 /692. RY*( 6) C 38 0.18 2.38 0.020 96. LP ( 3) O 8 /713. RY*( 1) C 39 0.10 2.31 0.015 96. LP ( 3) O 8 /717. RY*( 5) C 39 0.17 2.31 0.019 96. LP ( 3) O 8 /791. RY*( 1) H 42 0.16 1.48 0.015 96. LP ( 3) O 8 /868. RY*( 1) H 49 0.12 1.60 0.013 96. LP ( 3) O 8 /869. RY*( 2) H 49 0.09 2.77 0.016 96. LP ( 3) O 8 /870. RY*( 3) H 49 0.08 3.19 0.016 96. LP ( 3) O 8 /872. RY*( 5) H 49 0.05 2.86 0.012 96. LP ( 3) O 8 /896. BD*( 1)Si 9 - C 13 2.62 0.99 0.048 96. LP ( 3) O 8 /897. BD*( 1)Si 9 - C 38 3.47 0.98 0.056 96. LP ( 3) O 8 /898. BD*( 1)Si 9 - H 49 3.34 1.02 0.056 96. LP ( 3) O 8 /905. BD*( 1) C 13 - C 14 0.13 1.29 0.012 96. LP ( 3) O 8 /907. BD*( 1) C 13 - C 15 0.28 1.29 0.018 96. LP ( 3) O 8 /924. BD*( 1) C 38 - C 39 0.06 1.29 0.009 96. LP ( 3) O 8 /926. BD*( 1) C 38 - C 40 0.39 1.29 0.022 96. LP ( 3) O 8 /927. BD*( 1) C 39 - C 41 0.07 1.30 0.009 97. LP ( 4) O 8 / 98. LP*( 1)Si 9 24.82 0.79 0.127 97. LP ( 4) O 8 /309. RY*( 1)Si 9 0.39 2.11 0.028 97. LP ( 4) O 8 /310. RY*( 2)Si 9 1.23 2.15 0.051 97. LP ( 4) O 8 /311. RY*( 3)Si 9 0.49 2.08 0.032 97. LP ( 4) O 8 /312. RY*( 4)Si 9 0.38 2.35 0.030 97. LP ( 4) O 8 /313. RY*( 5)Si 9 0.24 2.40 0.024 97. LP ( 4) O 8 /314. RY*( 6)Si 9 0.07 1.92 0.011 97. LP ( 4) O 8 /315. RY*( 7)Si 9 0.21 2.25 0.022 97. LP ( 4) O 8 /316. RY*( 8)Si 9 0.07 2.78 0.013 97. LP ( 4) O 8 /321. RY*( 13)Si 9 0.11 2.44 0.016 97. LP ( 4) O 8 /323. RY*( 15)Si 9 0.13 2.23 0.017 97. LP ( 4) O 8 /324. RY*( 16)Si 9 0.11 2.37 0.016 97. LP ( 4) O 8 /325. RY*( 17)Si 9 0.19 3.71 0.026 97. LP ( 4) O 8 /328. RY*( 20)Si 9 0.09 2.76 0.016 97. LP ( 4) O 8 /332. RY*( 24)Si 9 0.08 2.44 0.014 97. LP ( 4) O 8 /896. BD*( 1)Si 9 - C 13 0.14 0.97 0.011 97. LP ( 4) O 8 /897. BD*( 1)Si 9 - C 38 0.13 0.97 0.011 97. LP ( 4) O 8 /898. BD*( 1)Si 9 - H 49 0.44 1.00 0.021 from unit 3 to unit 1 19. BD ( 1)Si 9 - C 13 /879. BD*( 1) P 1 - H 10 0.14 0.84 0.010 19. BD ( 1)Si 9 - C 13 /881. BD*( 1) P 1 - C 12 0.14 0.82 0.010 20. BD ( 1)Si 9 - C 38 / 99. RY*( 1) P 1 0.06 1.84 0.009 20. BD ( 1)Si 9 - C 38 /881. BD*( 1) P 1 - C 12 0.19 0.83 0.011 21. BD ( 1)Si 9 - H 49 / 99. RY*( 1) P 1 0.15 1.73 0.014 21. BD ( 1)Si 9 - H 49 /129. RY*( 3) C 2 0.09 1.53 0.011 21. BD ( 1)Si 9 - H 49 /879. BD*( 1) P 1 - H 10 0.32 0.74 0.014 21. BD ( 1)Si 9 - H 49 /880. BD*( 1) P 1 - C 11 0.36 0.69 0.015 21. BD ( 1)Si 9 - H 49 /881. BD*( 1) P 1 - C 12 0.14 0.72 0.009 29. BD ( 2) C 13 - C 14 /184. RY*( 6) C 4 0.16 2.43 0.020 29. BD ( 2) C 13 - C 14 /186. RY*( 8) C 4 0.09 2.34 0.014 29. BD ( 2) C 13 - C 14 /883. BD*( 2) C 2 - C 3 0.05 0.35 0.004 29. BD ( 2) C 13 - C 14 /888. BD*( 2) C 4 - C 6 0.34 0.35 0.010 35. BD ( 1) C 15 - H 20 /879. BD*( 1) P 1 - H 10 0.06 0.86 0.007 37. BD ( 2) C 16 - C 18 /888. BD*( 2) C 4 - C 6 0.13 0.35 0.006 54. BD ( 1) C 40 - H 44 /878. BD*( 1) P 1 - C 2 0.08 0.85 0.007 74. CR ( 2)Si 9 / 99. RY*( 1) P 1 0.08 7.59 0.022 74. CR ( 2)Si 9 /879. BD*( 1) P 1 - H 10 0.17 6.60 0.031 74. CR ( 2)Si 9 /880. BD*( 1) P 1 - C 11 0.11 6.55 0.025 74. CR ( 2)Si 9 /881. BD*( 1) P 1 - C 12 0.25 6.58 0.038 98. LP*( 1)Si 9 / 99. RY*( 1) P 1 0.74 1.16 0.061 98. LP*( 1)Si 9 /103. RY*( 5) P 1 0.08 1.31 0.022 98. LP*( 1)Si 9 /105. RY*( 7) P 1 0.05 1.08 0.017 98. LP*( 1)Si 9 /343. RY*( 2) C 11 0.05 1.21 0.018 98. LP*( 1)Si 9 /345. RY*( 4) C 11 0.16 0.91 0.027 98. LP*( 1)Si 9 /878. BD*( 1) P 1 - C 2 0.22 0.16 0.012 98. LP*( 1)Si 9 /879. BD*( 1) P 1 - H 10 2.65 0.17 0.037 98. LP*( 1)Si 9 /880. BD*( 1) P 1 - C 11 9.01 0.12 0.057 98. LP*( 1)Si 9 /881. BD*( 1) P 1 - C 12 5.00 0.15 0.050 98. LP*( 1)Si 9 /900. BD*( 1) C 11 - H 34 0.05 0.33 0.009 925. BD*( 2) C 38 - C 39 /879. BD*( 1) P 1 - H 10 0.13 0.22 0.009 from unit 3 to unit 2 19. BD ( 1)Si 9 - C 13 /283. RY*( 1) O 8 0.23 2.02 0.019 19. BD ( 1)Si 9 - C 13 /285. RY*( 3) O 8 0.15 1.61 0.014 19. BD ( 1)Si 9 - C 13 /286. RY*( 4) O 8 0.13 2.20 0.015 19. BD ( 1)Si 9 - C 13 /287. RY*( 5) O 8 0.08 3.01 0.014 20. BD ( 1)Si 9 - C 38 /283. RY*( 1) O 8 0.21 2.02 0.019 20. BD ( 1)Si 9 - C 38 /284. RY*( 2) O 8 0.16 2.28 0.017 20. BD ( 1)Si 9 - C 38 /286. RY*( 4) O 8 0.19 2.20 0.018 20. BD ( 1)Si 9 - C 38 /289. RY*( 7) O 8 0.11 3.36 0.017 21. BD ( 1)Si 9 - H 49 /283. RY*( 1) O 8 1.95 1.91 0.055 21. BD ( 1)Si 9 - H 49 /284. RY*( 2) O 8 1.49 2.17 0.051 21. BD ( 1)Si 9 - H 49 /285. RY*( 3) O 8 0.42 1.50 0.022 21. BD ( 1)Si 9 - H 49 /286. RY*( 4) O 8 0.65 2.09 0.033 21. BD ( 1)Si 9 - H 49 /288. RY*( 6) O 8 0.06 2.86 0.012 29. BD ( 2) C 13 - C 14 /284. RY*( 2) O 8 0.05 2.00 0.010 35. BD ( 1) C 15 - H 20 /286. RY*( 4) O 8 0.05 2.21 0.009 98. LP*( 1)Si 9 /283. RY*( 1) O 8 1.15 1.34 0.088 98. LP*( 1)Si 9 /287. RY*( 5) O 8 0.09 2.33 0.033 98. LP*( 1)Si 9 /288. RY*( 6) O 8 0.25 2.29 0.054 98. LP*( 1)Si 9 /291. RY*( 9) O 8 0.07 4.38 0.040 within unit 3 19. BD ( 1)Si 9 - C 13 / 98. LP*( 1)Si 9 1.17 0.68 0.027 19. BD ( 1)Si 9 - C 13 /420. RY*( 1) C 14 2.17 2.09 0.061 19. BD ( 1)Si 9 - C 13 /446. RY*( 1) C 15 2.26 2.14 0.063 19. BD ( 1)Si 9 - C 13 /896. BD*( 1)Si 9 - C 13 0.58 0.86 0.020 19. BD ( 1)Si 9 - C 13 /897. BD*( 1)Si 9 - C 38 1.82 0.85 0.035 19. BD ( 1)Si 9 - C 13 /898. BD*( 1)Si 9 - H 49 1.32 0.89 0.031 19. BD ( 1)Si 9 - C 13 /905. BD*( 1) C 13 - C 14 0.99 1.16 0.030 19. BD ( 1)Si 9 - C 13 /907. BD*( 1) C 13 - C 15 1.35 1.16 0.036 19. BD ( 1)Si 9 - C 13 /908. BD*( 1) C 14 - C 16 5.93 1.17 0.075 19. BD ( 1)Si 9 - C 13 /909. BD*( 1) C 14 - H 19 0.60 1.05 0.023 19. BD ( 1)Si 9 - C 13 /910. BD*( 1) C 15 - C 17 6.08 1.18 0.076 19. BD ( 1)Si 9 - C 13 /912. BD*( 1) C 15 - H 20 0.56 1.06 0.022 19. BD ( 1)Si 9 - C 13 /926. BD*( 1) C 38 - C 40 1.72 1.16 0.040 20. BD ( 1)Si 9 - C 38 / 98. LP*( 1)Si 9 0.99 0.68 0.025 20. BD ( 1)Si 9 - C 38 /713. RY*( 1) C 39 2.12 2.18 0.061 20. BD ( 1)Si 9 - C 38 /739. RY*( 1) C 40 2.18 2.17 0.062 20. BD ( 1)Si 9 - C 38 /896. BD*( 1)Si 9 - C 13 1.95 0.86 0.037 20. BD ( 1)Si 9 - C 38 /897. BD*( 1)Si 9 - C 38 0.58 0.85 0.020 20. BD ( 1)Si 9 - C 38 /898. BD*( 1)Si 9 - H 49 1.16 0.89 0.029 20. BD ( 1)Si 9 - C 38 /905. BD*( 1) C 13 - C 14 1.72 1.17 0.040 20. BD ( 1)Si 9 - C 38 /924. BD*( 1) C 38 - C 39 1.28 1.17 0.035 20. BD ( 1)Si 9 - C 38 /926. BD*( 1) C 38 - C 40 0.85 1.16 0.028 20. BD ( 1)Si 9 - C 38 /927. BD*( 1) C 39 - C 41 5.58 1.17 0.073 20. BD ( 1)Si 9 - C 38 /928. BD*( 1) C 39 - H 42 0.58 1.05 0.022 20. BD ( 1)Si 9 - C 38 /929. BD*( 1) C 40 - C 43 5.90 1.18 0.075 20. BD ( 1)Si 9 - C 38 /931. BD*( 1) C 40 - H 44 0.57 1.05 0.022 21. BD ( 1)Si 9 - H 49 / 98. LP*( 1)Si 9 1.37 0.57 0.027 21. BD ( 1)Si 9 - H 49 /310. RY*( 2)Si 9 0.63 1.92 0.031 21. BD ( 1)Si 9 - H 49 /311. RY*( 3)Si 9 0.52 1.86 0.028 21. BD ( 1)Si 9 - H 49 /312. RY*( 4)Si 9 0.53 2.13 0.030 21. BD ( 1)Si 9 - H 49 /316. RY*( 8)Si 9 1.03 2.56 0.046 21. BD ( 1)Si 9 - H 49 /318. RY*( 10)Si 9 1.17 2.25 0.046 21. BD ( 1)Si 9 - H 49 /325. RY*( 17)Si 9 0.90 3.49 0.050 21. BD ( 1)Si 9 - H 49 /326. RY*( 18)Si 9 1.34 4.45 0.070 21. BD ( 1)Si 9 - H 49 /395. RY*( 2) C 13 2.58 1.77 0.061 21. BD ( 1)Si 9 - H 49 /688. RY*( 2) C 38 2.22 1.94 0.059 21. BD ( 1)Si 9 - H 49 /896. BD*( 1)Si 9 - C 13 3.49 0.75 0.046 21. BD ( 1)Si 9 - H 49 /897. BD*( 1)Si 9 - C 38 2.74 0.75 0.041 21. BD ( 1)Si 9 - H 49 /907. BD*( 1) C 13 - C 15 3.32 1.06 0.053 21. BD ( 1)Si 9 - H 49 /924. BD*( 1) C 38 - C 39 0.59 1.06 0.022 21. BD ( 1)Si 9 - H 49 /925. BD*( 2) C 38 - C 39 1.68 0.52 0.029 28. BD ( 1) C 13 - C 14 /446. RY*( 1) C 15 1.25 2.36 0.049 28. BD ( 1) C 13 - C 14 /448. RY*( 3) C 15 0.61 2.05 0.032 28. BD ( 1) C 13 - C 14 /472. RY*( 1) C 16 0.81 2.38 0.039 28. BD ( 1) C 13 - C 14 /473. RY*( 2) C 16 0.64 2.43 0.035 28. BD ( 1) C 13 - C 14 /896. BD*( 1)Si 9 - C 13 1.16 1.07 0.032 28. BD ( 1) C 13 - C 14 /907. BD*( 1) C 13 - C 15 2.62 1.37 0.054 28. BD ( 1) C 13 - C 14 /908. BD*( 1) C 14 - C 16 1.90 1.38 0.046 28. BD ( 1) C 13 - C 14 /909. BD*( 1) C 14 - H 19 0.78 1.26 0.028 28. BD ( 1) C 13 - C 14 /912. BD*( 1) C 15 - H 20 3.97 1.27 0.063 28. BD ( 1) C 13 - C 14 /915. BD*( 1) C 16 - H 21 2.91 1.26 0.054 29. BD ( 2) C 13 - C 14 / 98. LP*( 1)Si 9 8.97 0.40 0.054 29. BD ( 2) C 13 - C 14 /449. RY*( 4) C 15 0.86 1.65 0.037 29. BD ( 2) C 13 - C 14 /474. RY*( 3) C 16 1.71 0.84 0.037 29. BD ( 2) C 13 - C 14 /897. BD*( 1)Si 9 - C 38 1.26 0.58 0.026 29. BD ( 2) C 13 - C 14 /911. BD*( 2) C 15 - C 17 28.33 0.36 0.090 29. BD ( 2) C 13 - C 14 /914. BD*( 2) C 16 - C 18 26.38 0.35 0.086 30. BD ( 1) C 13 - C 15 /420. RY*( 1) C 14 1.33 2.30 0.050 30. BD ( 1) C 13 - C 15 /423. RY*( 4) C 14 0.61 2.57 0.035 30. BD ( 1) C 13 - C 15 /498. RY*( 1) C 17 1.03 2.31 0.044 30. BD ( 1) C 13 - C 15 /499. RY*( 2) C 17 0.78 2.22 0.037 30. BD ( 1) C 13 - C 15 /896. BD*( 1)Si 9 - C 13 1.44 1.06 0.035 30. BD ( 1) C 13 - C 15 /905. BD*( 1) C 13 - C 14 2.51 1.37 0.052 30. BD ( 1) C 13 - C 15 /909. BD*( 1) C 14 - H 19 3.79 1.26 0.062 30. BD ( 1) C 13 - C 15 /910. BD*( 1) C 15 - C 17 1.95 1.39 0.046 30. BD ( 1) C 13 - C 15 /912. BD*( 1) C 15 - H 20 0.76 1.26 0.028 30. BD ( 1) C 13 - C 15 /917. BD*( 1) C 17 - H 22 3.10 1.26 0.056 31. BD ( 1) C 14 - C 16 /394. RY*( 1) C 13 1.29 2.45 0.050 31. BD ( 1) C 14 - C 16 /524. RY*( 1) C 18 0.85 2.37 0.040 31. BD ( 1) C 14 - C 16 /525. RY*( 2) C 18 0.92 2.54 0.043 31. BD ( 1) C 14 - C 16 /896. BD*( 1)Si 9 - C 13 3.76 1.07 0.057 31. BD ( 1) C 14 - C 16 /905. BD*( 1) C 13 - C 14 2.55 1.38 0.053 31. BD ( 1) C 14 - C 16 /909. BD*( 1) C 14 - H 19 0.53 1.26 0.023 31. BD ( 1) C 14 - C 16 /913. BD*( 1) C 16 - C 18 1.81 1.39 0.045 31. BD ( 1) C 14 - C 16 /915. BD*( 1) C 16 - H 21 0.67 1.26 0.026 31. BD ( 1) C 14 - C 16 /918. BD*( 1) C 18 - H 23 2.96 1.26 0.055 32. BD ( 1) C 14 - H 19 /394. RY*( 1) C 13 2.01 2.25 0.060 32. BD ( 1) C 14 - H 19 /398. RY*( 5) C 13 0.58 2.16 0.032 32. BD ( 1) C 14 - H 19 /472. RY*( 1) C 16 1.84 2.19 0.057 32. BD ( 1) C 14 - H 19 /550. RY*( 1) H 19 0.50 1.71 0.026 32. BD ( 1) C 14 - H 19 /560. RY*( 1) H 21 0.52 1.72 0.027 32. BD ( 1) C 14 - H 19 /905. BD*( 1) C 13 - C 14 0.58 1.18 0.023 32. BD ( 1) C 14 - H 19 /907. BD*( 1) C 13 - C 15 5.77 1.18 0.074 32. BD ( 1) C 14 - H 19 /913. BD*( 1) C 16 - C 18 4.59 1.19 0.066 32. BD ( 1) C 14 - H 19 /915. BD*( 1) C 16 - H 21 0.56 1.06 0.022 33. BD ( 1) C 15 - C 17 /394. RY*( 1) C 13 1.32 2.45 0.051 33. BD ( 1) C 15 - C 17 /524. RY*( 1) C 18 0.87 2.37 0.041 33. BD ( 1) C 15 - C 17 /525. RY*( 2) C 18 0.74 2.54 0.039 33. BD ( 1) C 15 - C 17 /896. BD*( 1)Si 9 - C 13 3.83 1.07 0.058 33. BD ( 1) C 15 - C 17 /907. BD*( 1) C 13 - C 15 2.45 1.38 0.052 33. BD ( 1) C 15 - C 17 /912. BD*( 1) C 15 - H 20 0.61 1.27 0.025 33. BD ( 1) C 15 - C 17 /916. BD*( 1) C 17 - C 18 1.83 1.39 0.045 33. BD ( 1) C 15 - C 17 /917. BD*( 1) C 17 - H 22 0.73 1.27 0.027 33. BD ( 1) C 15 - C 17 /918. BD*( 1) C 18 - H 23 2.94 1.26 0.055 34. BD ( 2) C 15 - C 17 /526. RY*( 3) C 18 1.45 0.86 0.035 34. BD ( 2) C 15 - C 17 /906. BD*( 2) C 13 - C 14 27.81 0.35 0.088 34. BD ( 2) C 15 - C 17 /914. BD*( 2) C 16 - C 18 29.75 0.35 0.091 35. BD ( 1) C 15 - H 20 /394. RY*( 1) C 13 1.69 2.25 0.055 35. BD ( 1) C 15 - H 20 /498. RY*( 1) C 17 1.38 2.11 0.048 35. BD ( 1) C 15 - H 20 /905. BD*( 1) C 13 - C 14 5.59 1.18 0.072 35. BD ( 1) C 15 - H 20 /907. BD*( 1) C 13 - C 15 0.50 1.17 0.022 35. BD ( 1) C 15 - H 20 /916. BD*( 1) C 17 - C 18 4.73 1.18 0.067 35. BD ( 1) C 15 - H 20 /917. BD*( 1) C 17 - H 22 0.56 1.06 0.022 36. BD ( 1) C 16 - C 18 /420. RY*( 1) C 14 0.83 2.31 0.039 36. BD ( 1) C 16 - C 18 /421. RY*( 2) C 14 1.06 2.21 0.043 36. BD ( 1) C 16 - C 18 /498. RY*( 1) C 17 0.91 2.32 0.041 36. BD ( 1) C 16 - C 18 /499. RY*( 2) C 17 1.10 2.23 0.044 36. BD ( 1) C 16 - C 18 /908. BD*( 1) C 14 - C 16 1.94 1.39 0.046 36. BD ( 1) C 16 - C 18 /909. BD*( 1) C 14 - H 19 2.94 1.27 0.054 36. BD ( 1) C 16 - C 18 /915. BD*( 1) C 16 - H 21 0.60 1.26 0.025 36. BD ( 1) C 16 - C 18 /916. BD*( 1) C 17 - C 18 1.79 1.39 0.045 36. BD ( 1) C 16 - C 18 /917. BD*( 1) C 17 - H 22 2.91 1.27 0.054 36. BD ( 1) C 16 - C 18 /918. BD*( 1) C 18 - H 23 0.57 1.26 0.024 37. BD ( 2) C 16 - C 18 /422. RY*( 3) C 14 0.51 1.11 0.023 37. BD ( 2) C 16 - C 18 /500. RY*( 3) C 17 1.11 0.96 0.032 37. BD ( 2) C 16 - C 18 /906. BD*( 2) C 13 - C 14 30.54 0.35 0.093 37. BD ( 2) C 16 - C 18 /911. BD*( 2) C 15 - C 17 26.23 0.36 0.087 38. BD ( 1) C 16 - H 21 /420. RY*( 1) C 14 1.92 2.11 0.057 38. BD ( 1) C 16 - H 21 /524. RY*( 1) C 18 1.86 2.17 0.057 38. BD ( 1) C 16 - H 21 /905. BD*( 1) C 13 - C 14 5.31 1.18 0.071 38. BD ( 1) C 16 - H 21 /909. BD*( 1) C 14 - H 19 0.52 1.07 0.021 38. BD ( 1) C 16 - H 21 /916. BD*( 1) C 17 - C 18 4.62 1.19 0.066 38. BD ( 1) C 16 - H 21 /918. BD*( 1) C 18 - H 23 0.50 1.07 0.021 39. BD ( 1) C 17 - C 18 /446. RY*( 1) C 15 1.05 2.36 0.044 39. BD ( 1) C 17 - C 18 /447. RY*( 2) C 15 1.33 2.16 0.048 39. BD ( 1) C 17 - C 18 /472. RY*( 1) C 16 0.94 2.39 0.042 39. BD ( 1) C 17 - C 18 /473. RY*( 2) C 16 0.92 2.43 0.042 39. BD ( 1) C 17 - C 18 /910. BD*( 1) C 15 - C 17 2.04 1.39 0.048 39. BD ( 1) C 17 - C 18 /912. BD*( 1) C 15 - H 20 3.18 1.27 0.057 39. BD ( 1) C 17 - C 18 /913. BD*( 1) C 16 - C 18 1.74 1.39 0.044 39. BD ( 1) C 17 - C 18 /915. BD*( 1) C 16 - H 21 2.96 1.26 0.055 39. BD ( 1) C 17 - C 18 /917. BD*( 1) C 17 - H 22 0.57 1.26 0.024 39. BD ( 1) C 17 - C 18 /918. BD*( 1) C 18 - H 23 0.57 1.26 0.024 40. BD ( 1) C 17 - H 22 /446. RY*( 1) C 15 2.22 2.16 0.062 40. BD ( 1) C 17 - H 22 /450. RY*( 5) C 15 0.55 2.08 0.030 40. BD ( 1) C 17 - H 22 /524. RY*( 1) C 18 1.71 2.17 0.055 40. BD ( 1) C 17 - H 22 /525. RY*( 2) C 18 0.55 2.34 0.032 40. BD ( 1) C 17 - H 22 /565. RY*( 1) H 22 0.56 1.75 0.028 40. BD ( 1) C 17 - H 22 /570. RY*( 1) H 23 0.51 1.61 0.026 40. BD ( 1) C 17 - H 22 /907. BD*( 1) C 13 - C 15 5.77 1.18 0.074 40. BD ( 1) C 17 - H 22 /912. BD*( 1) C 15 - H 20 0.51 1.07 0.021 40. BD ( 1) C 17 - H 22 /913. BD*( 1) C 16 - C 18 4.55 1.19 0.066 40. BD ( 1) C 17 - H 22 /918. BD*( 1) C 18 - H 23 0.51 1.06 0.021 41. BD ( 1) C 18 - H 23 /472. RY*( 1) C 16 1.90 2.19 0.058 41. BD ( 1) C 18 - H 23 /498. RY*( 1) C 17 2.18 2.12 0.061 41. BD ( 1) C 18 - H 23 /908. BD*( 1) C 14 - C 16 4.74 1.19 0.067 41. BD ( 1) C 18 - H 23 /910. BD*( 1) C 15 - C 17 4.82 1.20 0.068 41. BD ( 1) C 18 - H 23 /915. BD*( 1) C 16 - H 21 0.52 1.07 0.021 41. BD ( 1) C 18 - H 23 /917. BD*( 1) C 17 - H 22 0.51 1.07 0.021 47. BD ( 1) C 38 - C 39 / 98. LP*( 1)Si 9 0.55 0.89 0.021 47. BD ( 1) C 38 - C 39 /739. RY*( 1) C 40 1.30 2.38 0.050 47. BD ( 1) C 38 - C 39 /740. RY*( 2) C 40 0.51 2.27 0.031 47. BD ( 1) C 38 - C 39 /741. RY*( 3) C 40 0.52 2.17 0.030 47. BD ( 1) C 38 - C 39 /765. RY*( 1) C 41 0.91 2.34 0.041 47. BD ( 1) C 38 - C 39 /766. RY*( 2) C 41 0.84 2.28 0.039 47. BD ( 1) C 38 - C 39 /897. BD*( 1)Si 9 - C 38 1.14 1.06 0.031 47. BD ( 1) C 38 - C 39 /926. BD*( 1) C 38 - C 40 2.50 1.37 0.052 47. BD ( 1) C 38 - C 39 /927. BD*( 1) C 39 - C 41 1.90 1.38 0.046 47. BD ( 1) C 38 - C 39 /928. BD*( 1) C 39 - H 42 0.79 1.26 0.028 47. BD ( 1) C 38 - C 39 /931. BD*( 1) C 40 - H 44 3.82 1.26 0.062 47. BD ( 1) C 38 - C 39 /934. BD*( 1) C 41 - H 46 2.90 1.26 0.054 48. BD ( 2) C 38 - C 39 / 98. LP*( 1)Si 9 2.15 0.40 0.026 48. BD ( 2) C 38 - C 39 /742. RY*( 4) C 40 1.46 1.17 0.040 48. BD ( 2) C 38 - C 39 /767. RY*( 3) C 41 1.63 0.87 0.037 48. BD ( 2) C 38 - C 39 /896. BD*( 1)Si 9 - C 13 0.90 0.58 0.022 48. BD ( 2) C 38 - C 39 /898. BD*( 1)Si 9 - H 49 2.64 0.61 0.039 48. BD ( 2) C 38 - C 39 /930. BD*( 2) C 40 - C 43 28.89 0.35 0.090 48. BD ( 2) C 38 - C 39 /933. BD*( 2) C 41 - C 45 27.16 0.35 0.087 49. BD ( 1) C 38 - C 40 /713. RY*( 1) C 39 1.28 2.39 0.050 49. BD ( 1) C 38 - C 40 /796. RY*( 1) C 43 0.88 2.34 0.041 49. BD ( 1) C 38 - C 40 /797. RY*( 2) C 43 0.87 2.27 0.040 49. BD ( 1) C 38 - C 40 /897. BD*( 1)Si 9 - C 38 1.20 1.06 0.032 49. BD ( 1) C 38 - C 40 /924. BD*( 1) C 38 - C 39 2.48 1.38 0.052 49. BD ( 1) C 38 - C 40 /928. BD*( 1) C 39 - H 42 3.81 1.26 0.062 49. BD ( 1) C 38 - C 40 /929. BD*( 1) C 40 - C 43 1.90 1.39 0.046 49. BD ( 1) C 38 - C 40 /931. BD*( 1) C 40 - H 44 0.77 1.26 0.028 49. BD ( 1) C 38 - C 40 /936. BD*( 1) C 43 - H 47 2.93 1.26 0.054 50. BD ( 1) C 39 - C 41 /687. RY*( 1) C 38 1.25 2.35 0.049 50. BD ( 1) C 39 - C 41 /827. RY*( 1) C 45 0.87 2.37 0.041 50. BD ( 1) C 39 - C 41 /828. RY*( 2) C 45 0.83 2.51 0.041 50. BD ( 1) C 39 - C 41 /897. BD*( 1)Si 9 - C 38 3.67 1.07 0.056 50. BD ( 1) C 39 - C 41 /924. BD*( 1) C 38 - C 39 2.51 1.38 0.053 50. BD ( 1) C 39 - C 41 /928. BD*( 1) C 39 - H 42 0.55 1.26 0.024 50. BD ( 1) C 39 - C 41 /932. BD*( 1) C 41 - C 45 1.79 1.39 0.044 50. BD ( 1) C 39 - C 41 /934. BD*( 1) C 41 - H 46 0.66 1.26 0.026 50. BD ( 1) C 39 - C 41 /937. BD*( 1) C 45 - H 48 2.93 1.26 0.054 51. BD ( 1) C 39 - H 42 /687. RY*( 1) C 38 1.70 2.15 0.054 51. BD ( 1) C 39 - H 42 /765. RY*( 1) C 41 1.26 2.14 0.047 51. BD ( 1) C 39 - H 42 /924. BD*( 1) C 38 - C 39 0.56 1.18 0.023 51. BD ( 1) C 39 - H 42 /926. BD*( 1) C 38 - C 40 5.36 1.18 0.071 51. BD ( 1) C 39 - H 42 /932. BD*( 1) C 41 - C 45 4.51 1.19 0.065 51. BD ( 1) C 39 - H 42 /934. BD*( 1) C 41 - H 46 0.54 1.06 0.021 52. BD ( 1) C 40 - C 43 /687. RY*( 1) C 38 1.24 2.35 0.048 52. BD ( 1) C 40 - C 43 /690. RY*( 4) C 38 0.68 1.94 0.033 52. BD ( 1) C 40 - C 43 /827. RY*( 1) C 45 0.89 2.38 0.041 52. BD ( 1) C 40 - C 43 /828. RY*( 2) C 45 0.82 2.51 0.041 52. BD ( 1) C 40 - C 43 /897. BD*( 1)Si 9 - C 38 3.66 1.07 0.056 52. BD ( 1) C 40 - C 43 /926. BD*( 1) C 38 - C 40 2.55 1.38 0.053 52. BD ( 1) C 40 - C 43 /931. BD*( 1) C 40 - H 44 0.57 1.26 0.024 52. BD ( 1) C 40 - C 43 /935. BD*( 1) C 43 - C 45 1.80 1.39 0.045 52. BD ( 1) C 40 - C 43 /936. BD*( 1) C 43 - H 47 0.68 1.26 0.026 52. BD ( 1) C 40 - C 43 /937. BD*( 1) C 45 - H 48 2.90 1.26 0.054 53. BD ( 2) C 40 - C 43 /689. RY*( 3) C 38 0.51 1.29 0.025 53. BD ( 2) C 40 - C 43 /829. RY*( 3) C 45 1.37 0.87 0.034 53. BD ( 2) C 40 - C 43 /925. BD*( 2) C 38 - C 39 27.71 0.35 0.088 53. BD ( 2) C 40 - C 43 /933. BD*( 2) C 41 - C 45 29.35 0.35 0.091 54. BD ( 1) C 40 - H 44 /687. RY*( 1) C 38 1.66 2.15 0.054 54. BD ( 1) C 40 - H 44 /796. RY*( 1) C 43 1.28 2.14 0.047 54. BD ( 1) C 40 - H 44 /924. BD*( 1) C 38 - C 39 5.32 1.18 0.071 54. BD ( 1) C 40 - H 44 /926. BD*( 1) C 38 - C 40 0.54 1.18 0.023 54. BD ( 1) C 40 - H 44 /935. BD*( 1) C 43 - C 45 4.53 1.19 0.066 54. BD ( 1) C 40 - H 44 /936. BD*( 1) C 43 - H 47 0.54 1.06 0.021 55. BD ( 1) C 41 - C 45 /713. RY*( 1) C 39 0.96 2.40 0.043 55. BD ( 1) C 41 - C 45 /714. RY*( 2) C 39 1.08 2.24 0.044 55. BD ( 1) C 41 - C 45 /796. RY*( 1) C 43 0.83 2.34 0.039 55. BD ( 1) C 41 - C 45 /797. RY*( 2) C 43 1.07 2.27 0.044 55. BD ( 1) C 41 - C 45 /927. BD*( 1) C 39 - C 41 1.96 1.39 0.047 55. BD ( 1) C 41 - C 45 /928. BD*( 1) C 39 - H 42 2.93 1.27 0.054 55. BD ( 1) C 41 - C 45 /934. BD*( 1) C 41 - H 46 0.58 1.26 0.024 55. BD ( 1) C 41 - C 45 /935. BD*( 1) C 43 - C 45 1.74 1.39 0.044 55. BD ( 1) C 41 - C 45 /936. BD*( 1) C 43 - H 47 2.89 1.26 0.054 55. BD ( 1) C 41 - C 45 /937. BD*( 1) C 45 - H 48 0.58 1.26 0.024 56. BD ( 2) C 41 - C 45 /718. RY*( 6) C 39 0.53 3.32 0.041 56. BD ( 2) C 41 - C 45 /798. RY*( 3) C 43 1.11 0.89 0.031 56. BD ( 2) C 41 - C 45 /925. BD*( 2) C 38 - C 39 30.28 0.35 0.092 56. BD ( 2) C 41 - C 45 /930. BD*( 2) C 40 - C 43 27.45 0.35 0.088 57. BD ( 1) C 41 - H 46 /713. RY*( 1) C 39 2.07 2.20 0.060 57. BD ( 1) C 41 - H 46 /827. RY*( 1) C 45 1.79 2.18 0.056 57. BD ( 1) C 41 - H 46 /853. RY*( 1) H 46 0.52 1.65 0.026 57. BD ( 1) C 41 - H 46 /863. RY*( 1) H 48 0.51 1.56 0.025 57. BD ( 1) C 41 - H 46 /924. BD*( 1) C 38 - C 39 5.41 1.18 0.071 57. BD ( 1) C 41 - H 46 /928. BD*( 1) C 39 - H 42 0.51 1.07 0.021 57. BD ( 1) C 41 - H 46 /935. BD*( 1) C 43 - C 45 4.55 1.19 0.066 58. BD ( 1) C 43 - C 45 /739. RY*( 1) C 40 0.95 2.39 0.043 58. BD ( 1) C 43 - C 45 /740. RY*( 2) C 40 0.92 2.27 0.041 58. BD ( 1) C 43 - C 45 /765. RY*( 1) C 41 0.81 2.34 0.039 58. BD ( 1) C 43 - C 45 /766. RY*( 2) C 41 1.10 2.28 0.045 58. BD ( 1) C 43 - C 45 /929. BD*( 1) C 40 - C 43 1.98 1.39 0.047 58. BD ( 1) C 43 - C 45 /931. BD*( 1) C 40 - H 44 3.00 1.26 0.055 58. BD ( 1) C 43 - C 45 /932. BD*( 1) C 41 - C 45 1.74 1.39 0.044 58. BD ( 1) C 43 - C 45 /934. BD*( 1) C 41 - H 46 2.91 1.26 0.054 58. BD ( 1) C 43 - C 45 /936. BD*( 1) C 43 - H 47 0.57 1.26 0.024 58. BD ( 1) C 43 - C 45 /937. BD*( 1) C 45 - H 48 0.57 1.26 0.024 59. BD ( 1) C 43 - H 47 /739. RY*( 1) C 40 2.10 2.19 0.061 59. BD ( 1) C 43 - H 47 /827. RY*( 1) C 45 1.79 2.18 0.056 59. BD ( 1) C 43 - H 47 /858. RY*( 1) H 47 0.53 1.65 0.026 59. BD ( 1) C 43 - H 47 /863. RY*( 1) H 48 0.51 1.56 0.025 59. BD ( 1) C 43 - H 47 /926. BD*( 1) C 38 - C 40 5.44 1.18 0.072 59. BD ( 1) C 43 - H 47 /931. BD*( 1) C 40 - H 44 0.51 1.06 0.021 59. BD ( 1) C 43 - H 47 /932. BD*( 1) C 41 - C 45 4.50 1.19 0.065 60. BD ( 1) C 45 - H 48 /765. RY*( 1) C 41 2.16 2.15 0.061 60. BD ( 1) C 45 - H 48 /796. RY*( 1) C 43 2.14 2.15 0.061 60. BD ( 1) C 45 - H 48 /927. BD*( 1) C 39 - C 41 4.69 1.19 0.067 60. BD ( 1) C 45 - H 48 /929. BD*( 1) C 40 - C 43 4.68 1.20 0.067 60. BD ( 1) C 45 - H 48 /934. BD*( 1) C 41 - H 46 0.50 1.07 0.021 60. BD ( 1) C 45 - H 48 /936. BD*( 1) C 43 - H 47 0.50 1.07 0.021 73. CR ( 1)Si 9 / 98. LP*( 1)Si 9 0.72 66.22 0.213 74. CR ( 2)Si 9 / 98. LP*( 1)Si 9 5.54 6.43 0.183 74. CR ( 2)Si 9 /394. RY*( 1) C 13 0.54 7.99 0.059 74. CR ( 2)Si 9 /905. BD*( 1) C 13 - C 14 1.33 6.92 0.086 74. CR ( 2)Si 9 /907. BD*( 1) C 13 - C 15 1.65 6.92 0.096 74. CR ( 2)Si 9 /924. BD*( 1) C 38 - C 39 1.42 6.92 0.089 74. CR ( 2)Si 9 /926. BD*( 1) C 38 - C 40 1.37 6.92 0.087 76. CR ( 4)Si 9 / 98. LP*( 1)Si 9 1.12 3.96 0.065 80. CR ( 1) C 13 /421. RY*( 2) C 14 1.09 11.79 0.101 80. CR ( 1) C 13 /423. RY*( 4) C 14 0.52 12.16 0.071 80. CR ( 1) C 13 /447. RY*( 2) C 15 0.77 11.74 0.085 80. CR ( 1) C 13 /908. BD*( 1) C 14 - C 16 0.58 10.97 0.072 80. CR ( 1) C 13 /910. BD*( 1) C 15 - C 17 0.59 10.98 0.072 81. CR ( 1) C 14 /395. RY*( 2) C 13 0.65 11.69 0.078 81. CR ( 1) C 14 /473. RY*( 2) C 16 0.96 12.03 0.096 81. CR ( 1) C 14 /475. RY*( 4) C 16 0.70 11.89 0.081 81. CR ( 1) C 14 /896. BD*( 1)Si 9 - C 13 0.83 10.67 0.085 81. CR ( 1) C 14 /907. BD*( 1) C 13 - C 15 0.60 10.97 0.073 81. CR ( 1) C 14 /913. BD*( 1) C 16 - C 18 0.55 10.99 0.070 82. CR ( 1) C 15 /396. RY*( 3) C 13 0.99 11.66 0.096 82. CR ( 1) C 15 /397. RY*( 4) C 13 0.61 11.41 0.075 82. CR ( 1) C 15 /499. RY*( 2) C 17 1.41 11.82 0.115 82. CR ( 1) C 15 /556. RY*( 2) H 20 0.53 12.69 0.073 82. CR ( 1) C 15 /896. BD*( 1)Si 9 - C 13 0.86 10.67 0.086 82. CR ( 1) C 15 /905. BD*( 1) C 13 - C 14 0.57 10.98 0.071 82. CR ( 1) C 15 /916. BD*( 1) C 17 - C 18 0.58 10.98 0.071 83. CR ( 1) C 16 /421. RY*( 2) C 14 0.90 11.80 0.092 83. CR ( 1) C 16 /424. RY*( 5) C 14 0.58 11.96 0.074 83. CR ( 1) C 16 /525. RY*( 2) C 18 0.86 12.14 0.091 83. CR ( 1) C 16 /528. RY*( 5) C 18 0.61 11.73 0.076 83. CR ( 1) C 16 /905. BD*( 1) C 13 - C 14 0.82 10.97 0.085 83. CR ( 1) C 16 /916. BD*( 1) C 17 - C 18 0.56 10.98 0.070 84. CR ( 1) C 17 /447. RY*( 2) C 15 0.89 11.75 0.091 84. CR ( 1) C 17 /450. RY*( 5) C 15 0.56 11.88 0.073 84. CR ( 1) C 17 /525. RY*( 2) C 18 0.90 12.14 0.093 84. CR ( 1) C 17 /527. RY*( 4) C 18 0.79 11.82 0.086 84. CR ( 1) C 17 /907. BD*( 1) C 13 - C 15 0.84 10.97 0.086 84. CR ( 1) C 17 /913. BD*( 1) C 16 - C 18 0.55 10.98 0.069 85. CR ( 1) C 18 /473. RY*( 2) C 16 1.07 12.03 0.101 85. CR ( 1) C 18 /499. RY*( 2) C 17 1.16 11.83 0.105 85. CR ( 1) C 18 /571. RY*( 2) H 23 0.51 12.08 0.070 85. CR ( 1) C 18 /908. BD*( 1) C 14 - C 16 0.59 10.99 0.072 85. CR ( 1) C 18 /910. BD*( 1) C 15 - C 17 0.63 10.99 0.074 88. CR ( 1) C 38 /714. RY*( 2) C 39 1.17 11.82 0.105 88. CR ( 1) C 38 /740. RY*( 2) C 40 1.22 11.85 0.107 88. CR ( 1) C 38 /927. BD*( 1) C 39 - C 41 0.57 10.97 0.071 88. CR ( 1) C 38 /929. BD*( 1) C 40 - C 43 0.57 10.97 0.071 89. CR ( 1) C 39 /688. RY*( 2) C 38 0.68 11.86 0.080 89. CR ( 1) C 39 /690. RY*( 4) C 38 0.78 11.54 0.085 89. CR ( 1) C 39 /766. RY*( 2) C 41 1.36 11.88 0.113 89. CR ( 1) C 39 /792. RY*( 2) H 42 0.55 12.65 0.074 89. CR ( 1) C 39 /897. BD*( 1)Si 9 - C 38 0.85 10.66 0.086 89. CR ( 1) C 39 /926. BD*( 1) C 38 - C 40 0.56 10.97 0.070 89. CR ( 1) C 39 /932. BD*( 1) C 41 - C 45 0.54 10.98 0.069 90. CR ( 1) C 40 /690. RY*( 4) C 38 1.14 11.54 0.102 90. CR ( 1) C 40 /797. RY*( 2) C 43 1.40 11.87 0.115 90. CR ( 1) C 40 /823. RY*( 2) H 44 0.53 12.64 0.073 90. CR ( 1) C 40 /897. BD*( 1)Si 9 - C 38 0.82 10.67 0.085 90. CR ( 1) C 40 /924. BD*( 1) C 38 - C 39 0.55 10.98 0.069 90. CR ( 1) C 40 /935. BD*( 1) C 43 - C 45 0.54 10.98 0.069 91. CR ( 1) C 41 /714. RY*( 2) C 39 0.91 11.83 0.092 91. CR ( 1) C 41 /828. RY*( 2) C 45 0.89 12.11 0.093 91. CR ( 1) C 41 /854. RY*( 2) H 46 0.51 12.11 0.070 91. CR ( 1) C 41 /924. BD*( 1) C 38 - C 39 0.80 10.97 0.084 91. CR ( 1) C 41 /935. BD*( 1) C 43 - C 45 0.53 10.98 0.069 92. CR ( 1) C 43 /740. RY*( 2) C 40 0.79 11.87 0.086 92. CR ( 1) C 43 /743. RY*( 5) C 40 0.53 11.97 0.071 92. CR ( 1) C 43 /828. RY*( 2) C 45 0.88 12.11 0.092 92. CR ( 1) C 43 /831. RY*( 5) C 45 0.62 11.81 0.076 92. CR ( 1) C 43 /859. RY*( 2) H 47 0.51 12.11 0.070 92. CR ( 1) C 43 /926. BD*( 1) C 38 - C 40 0.81 10.97 0.085 92. CR ( 1) C 43 /932. BD*( 1) C 41 - C 45 0.53 10.98 0.068 93. CR ( 1) C 45 /766. RY*( 2) C 41 1.09 11.88 0.101 93. CR ( 1) C 45 /797. RY*( 2) C 43 1.04 11.87 0.099 93. CR ( 1) C 45 /864. RY*( 2) H 48 0.53 12.13 0.071 93. CR ( 1) C 45 /927. BD*( 1) C 39 - C 41 0.58 10.99 0.072 93. CR ( 1) C 45 /929. BD*( 1) C 40 - C 43 0.58 10.99 0.072 98. LP*( 1)Si 9 /309. RY*( 1)Si 9 0.62 1.32 0.064 98. LP*( 1)Si 9 /310. RY*( 2)Si 9 1.99 1.35 0.116 98. LP*( 1)Si 9 /311. RY*( 3)Si 9 4.91 1.29 0.178 98. LP*( 1)Si 9 /313. RY*( 5)Si 9 1.80 1.61 0.121 98. LP*( 1)Si 9 /323. RY*( 15)Si 9 0.60 1.43 0.066 98. LP*( 1)Si 9 /896. BD*( 1)Si 9 - C 13 0.69 0.18 0.023 98. LP*( 1)Si 9 /924. BD*( 1) C 38 - C 39 1.44 0.49 0.058 98. LP*( 1)Si 9 /926. BD*( 1) C 38 - C 40 0.82 0.48 0.043 906. BD*( 2) C 13 - C 14 / 98. LP*( 1)Si 9 24.08 0.05 0.055 906. BD*( 2) C 13 - C 14 /422. RY*( 3) C 14 2.42 0.75 0.091 906. BD*( 2) C 13 - C 14 /474. RY*( 3) C 16 0.51 0.49 0.034 906. BD*( 2) C 13 - C 14 /897. BD*( 1)Si 9 - C 38 0.55 0.23 0.022 911. BD*( 2) C 15 - C 17 /500. RY*( 3) C 17 2.07 0.60 0.081 914. BD*( 2) C 16 - C 18 /474. RY*( 3) C 16 2.25 0.49 0.074 914. BD*( 2) C 16 - C 18 /526. RY*( 3) C 18 2.28 0.52 0.076 925. BD*( 2) C 38 - C 39 / 98. LP*( 1)Si 9 4.96 0.05 0.025 925. BD*( 2) C 38 - C 39 /715. RY*( 3) C 39 0.79 1.14 0.064 925. BD*( 2) C 38 - C 39 /716. RY*( 4) C 39 0.91 1.11 0.068 925. BD*( 2) C 38 - C 39 /896. BD*( 1)Si 9 - C 13 0.99 0.23 0.030 925. BD*( 2) C 38 - C 39 /898. BD*( 1)Si 9 - H 49 1.93 0.26 0.046 930. BD*( 2) C 40 - C 43 /742. RY*( 4) C 40 0.82 0.82 0.058 930. BD*( 2) C 40 - C 43 /798. RY*( 3) C 43 2.53 0.54 0.083 933. BD*( 2) C 41 - C 45 /767. RY*( 3) C 41 2.16 0.53 0.074 933. BD*( 2) C 41 - C 45 /829. RY*( 3) C 45 2.33 0.52 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H14P) 1. BD ( 1) P 1 - C 2 1.95813 -0.63388 887(v),885(v),879(g),880(g) 179(v),153(v),342(v),902(v) 884(g),882(g),878(g),98(r) 285(r) 2. BD ( 1) P 1 - H 10 1.89355 -0.47956 98(r),881(g),99(g),879(g) 878(g),904(v),342(v),883(v) 880(g),884(v),368(v),131(v) 104(g),283(r),102(g),902(v) 370(v),125(g),925(r),897(r) 896(r),285(r),930(r),291(r) 898(r),313(r),924(r),910(r) 316(r),286(r),905(r),295(r) 912(r) 3. BD ( 1) P 1 - C 11 1.91951 -0.55155 98(r),881(g),99(g),880(g) 882(v),878(g),920(v),879(g) 903(v),283(r),368(v),585(v) 102(g),919(v),128(v),286(r) 284(r),898(r),285(r),897(r) 4. BD ( 1) P 1 - C 12 1.93643 -0.57279 880(g),879(g),923(v),99(g) 884(v),342(v),901(v),611(v) 883(v),98(r),283(r),291(r) 284(r) 5. BD ( 1) C 2 - C 3 1.97809 -0.78981 889(v),892(v),884(g),885(g) 179(v),878(g),180(v),886(g) 206(v),205(v) 6. BD ( 2) C 2 - C 3 1.66992 -0.29768 888(v),891(v),182(v),207(v) 879(v),881(v),880(v),911(r) 451(r),453(r) 7. BD ( 1) C 2 - C 4 1.97740 -0.78790 886(v),894(v),882(g),887(g) 153(v),231(v),878(g),232(v) 889(g),154(v),104(v),103(v) 8. BD ( 1) C 3 - C 5 1.98076 -0.78471 878(v),895(v),882(g),890(g) 127(v),258(v),257(v),892(g) 886(g) 9. BD ( 1) C 3 - H 29 1.97804 -0.58859 884(v),890(v),127(v),205(v) 882(g),892(v) 10. BD ( 1) C 4 - C 6 1.98060 -0.78419 878(v),895(v),884(g),893(g) 127(v),258(v),257(v),894(g) 889(g),130(v) 11. BD ( 2) C 4 - C 6 1.64961 -0.28964 891(v),883(v),259(v),404(r) 12. BD ( 1) C 4 - H 30 1.97750 -0.58442 882(v),893(v),127(v),231(v) 884(g),894(v) 13. BD ( 1) C 5 - C 7 1.98304 -0.78465 886(v),894(v),885(g),893(g) 232(v),154(v),231(v),153(v) 892(g),895(g) 14. BD ( 2) C 5 - C 7 1.65843 -0.29229 883(v),888(v),233(v),911(r) 15. BD ( 1) C 5 - H 36 1.97742 -0.58723 882(v),893(v),153(v),257(v) 677(g) 16. BD ( 1) C 6 - C 7 1.98290 -0.78401 889(v),892(v),887(g),890(g) 206(v),179(v),181(v),205(v) 895(g),894(g) 17. BD ( 1) C 6 - H 37 1.97692 -0.58471 884(v),890(v),179(v),257(v) 183(v),682(g),258(v),895(v) 889(v),637(r) 18. BD ( 1) C 7 - H 28 1.97771 -0.58808 887(v),885(v),231(v),205(v) 892(v),894(v) 22. BD ( 1) C 11 - C 26 1.98879 -0.66391 923(v),879(v),881(v),611(v) 23. BD ( 1) C 11 - H 34 1.97803 -0.54948 879(v),921(v),878(v),920(v) 103(v),883(r) 24. BD ( 1) C 11 - H 35 1.98492 -0.55348 919(v),586(v),921(v),879(v) 98(r) 25. BD ( 1) C 12 - H 24 1.97390 -0.56023 878(v),922(v),104(v),611(v) 923(v),879(v),822(r) 26. BD ( 1) C 12 - H 25 1.97669 -0.57079 919(v),880(v),612(v),878(v) 922(v),98(r) 27. BD ( 1) C 12 - C 27 1.98870 -0.68140 920(v),585(v) 42. BD ( 1) C 26 - C 27 1.98370 -0.65073 903(v),901(v) 43. BD ( 1) C 26 - H 31 1.98099 -0.55318 880(v),904(v),344(v),612(v) 900(v) 44. BD ( 1) C 26 - H 32 1.98029 -0.54875 922(v),900(v),343(v) 45. BD ( 1) C 27 - H 33 1.97941 -0.55152 902(v),921(v),369(v) 46. BD ( 1) C 27 - H 50 1.97952 -0.55640 881(v),899(v),586(v),902(v) 370(v) 61. CR ( 1) P 1 2.00000 -76.98260 880(g),98(r) 62. CR ( 2) P 1 1.99838 -7.83798 880(g),879(g),882(v),884(v) 99(g),98(r),127(v),311(r) 63. CR ( 3) P 1 1.99976 -5.00310 64. CR ( 4) P 1 1.99983 -5.00129 65. CR ( 5) P 1 1.99972 -5.00090 98(r) 66. CR ( 1) C 2 1.99905 -10.38370 154(v),180(v),887(v),885(v) 67. CR ( 1) C 3 1.99913 -10.38102 206(v),130(v),878(v),884(v) 128(v),890(v),643(v) 68. CR ( 1) C 4 1.99912 -10.37961 130(v),232(v),878(v),882(v) 893(v),648(v),127(v) 69. CR ( 1) C 5 1.99922 -10.38040 258(v),882(v),154(v),157(v) 893(v) 70. CR ( 1) C 6 1.99922 -10.37967 258(v),884(v),260(v),890(v) 181(v) 71. CR ( 1) C 7 1.99922 -10.38057 206(v),232(v),887(v),885(v) 78. CR ( 1) C 11 1.99943 -10.36493 879(v),588(v) 79. CR ( 1) C 12 1.99945 -10.38049 614(v) 86. CR ( 1) C 26 1.99948 -10.37444 87. CR ( 1) C 27 1.99947 -10.37538 99. RY*( 1) P 1 0.06230 1.27087 100. RY*( 2) P 1 0.01046 1.43465 101. RY*( 3) P 1 0.00698 1.16687 102. RY*( 4) P 1 0.00497 1.17722 103. RY*( 5) P 1 0.00414 1.42119 104. RY*( 6) P 1 0.00402 1.23320 105. RY*( 7) P 1 0.00191 1.19322 106. RY*( 8) P 1 0.00097 1.12769 107. RY*( 9) P 1 0.00078 2.40938 108. RY*( 10) P 1 0.00041 1.62890 109. RY*( 11) P 1 0.00034 2.09645 110. RY*( 12) P 1 0.00030 1.89929 111. RY*( 13) P 1 0.00021 1.87786 112. RY*( 14) P 1 0.00011 2.19520 113. RY*( 15) P 1 0.00007 2.77656 114. RY*( 16) P 1 0.00006 2.19162 115. RY*( 17) P 1 0.00006 2.39590 116. RY*( 18) P 1 0.00004 3.76249 117. RY*( 19) P 1 0.00003 2.58446 118. RY*( 20) P 1 0.00001 2.46558 119. RY*( 21) P 1 0.00001 11.47969 120. RY*( 22) P 1 0.00001 2.55343 121. RY*( 23) P 1 0.00001 6.55346 122. RY*( 24) P 1 0.00001 2.57277 123. RY*( 25) P 1 0.00001 2.78974 124. RY*( 26) P 1 0.00002 3.23316 125. RY*( 27) P 1 0.00000 6.57319 126. RY*( 28) P 1 0.00001 6.77580 127. RY*( 1) C 2 0.00722 1.49610 128. RY*( 2) C 2 0.00486 0.92169 129. RY*( 3) C 2 0.00230 1.06914 130. RY*( 4) C 2 0.00173 1.20247 131. RY*( 5) C 2 0.00133 1.81443 132. RY*( 6) C 2 0.00108 1.98782 133. RY*( 7) C 2 0.00061 2.27014 134. RY*( 8) C 2 0.00049 1.61499 135. RY*( 9) C 2 0.00040 2.81288 136. RY*( 10) C 2 0.00035 2.58212 137. RY*( 11) C 2 0.00026 1.70975 138. RY*( 12) C 2 0.00019 1.98578 139. RY*( 13) C 2 0.00014 2.63857 140. RY*( 14) C 2 0.00009 2.60638 141. RY*( 15) C 2 0.00007 3.15700 142. RY*( 16) C 2 0.00005 2.89606 143. RY*( 17) C 2 0.00005 3.34218 144. RY*( 18) C 2 0.00002 3.55115 145. RY*( 19) C 2 0.00000 20.74138 146. RY*( 20) C 2 0.00001 3.90263 147. RY*( 21) C 2 0.00001 3.63755 148. RY*( 22) C 2 0.00001 3.48871 149. RY*( 23) C 2 0.00000 3.43090 150. RY*( 24) C 2 0.00001 3.83154 151. RY*( 25) C 2 0.00001 3.28266 152. RY*( 26) C 2 0.00001 3.37032 153. RY*( 1) C 3 0.00647 1.62500 154. RY*( 2) C 3 0.00207 1.34113 155. RY*( 3) C 3 0.00166 0.82712 156. RY*( 4) C 3 0.00108 1.87467 157. RY*( 5) C 3 0.00086 1.51598 158. RY*( 6) C 3 0.00032 2.54644 159. RY*( 7) C 3 0.00027 1.90216 160. RY*( 8) C 3 0.00022 1.65709 161. RY*( 9) C 3 0.00015 1.84858 162. RY*( 10) C 3 0.00013 2.08157 163. RY*( 11) C 3 0.00006 1.70219 164. RY*( 12) C 3 0.00006 2.22840 165. RY*( 13) C 3 0.00006 2.56897 166. RY*( 14) C 3 0.00003 2.13539 167. RY*( 15) C 3 0.00003 2.53345 168. RY*( 16) C 3 0.00001 3.15533 169. RY*( 17) C 3 0.00001 3.62886 170. RY*( 18) C 3 0.00000 20.71874 171. RY*( 19) C 3 0.00000 3.13098 172. RY*( 20) C 3 0.00001 3.72030 173. RY*( 21) C 3 0.00000 3.45227 174. RY*( 22) C 3 0.00000 3.06687 175. RY*( 23) C 3 0.00001 3.30539 176. RY*( 24) C 3 0.00001 3.76942 177. RY*( 25) C 3 0.00000 3.40428 178. RY*( 26) C 3 0.00000 3.54111 179. RY*( 1) C 4 0.00676 1.57914 180. RY*( 2) C 4 0.00217 1.62033 181. RY*( 3) C 4 0.00183 1.19369 182. RY*( 4) C 4 0.00153 0.86496 183. RY*( 5) C 4 0.00099 1.62491 184. RY*( 6) C 4 0.00055 2.14212 185. RY*( 7) C 4 0.00038 2.49796 186. RY*( 8) C 4 0.00031 2.04645 187. RY*( 9) C 4 0.00020 1.99096 188. RY*( 10) C 4 0.00014 1.77152 189. RY*( 11) C 4 0.00011 2.06544 190. RY*( 12) C 4 0.00007 2.71907 191. RY*( 13) C 4 0.00005 1.57379 192. RY*( 14) C 4 0.00004 2.25477 193. RY*( 15) C 4 0.00004 2.22250 194. RY*( 16) C 4 0.00001 3.46189 195. RY*( 17) C 4 0.00002 3.67123 196. RY*( 18) C 4 0.00000 3.17664 197. RY*( 19) C 4 0.00000 20.61024 198. RY*( 20) C 4 0.00000 3.92786 199. RY*( 21) C 4 0.00001 3.58116 200. RY*( 22) C 4 0.00001 3.38923 201. RY*( 23) C 4 0.00001 3.33520 202. RY*( 24) C 4 0.00001 3.58140 203. RY*( 25) C 4 0.00001 3.39019 204. RY*( 26) C 4 0.00000 3.53207 205. RY*( 1) C 5 0.00507 1.56323 206. RY*( 2) C 5 0.00192 1.52015 207. RY*( 3) C 5 0.00129 0.55972 208. RY*( 4) C 5 0.00087 1.34118 209. RY*( 5) C 5 0.00060 1.82887 210. RY*( 6) C 5 0.00032 3.13483 211. RY*( 7) C 5 0.00015 2.07451 212. RY*( 8) C 5 0.00014 1.86082 213. RY*( 9) C 5 0.00012 1.69676 214. RY*( 10) C 5 0.00006 2.87665 215. RY*( 11) C 5 0.00004 2.15209 216. RY*( 12) C 5 0.00003 1.47001 217. RY*( 13) C 5 0.00003 2.09036 218. RY*( 14) C 5 0.00002 1.94538 219. RY*( 15) C 5 0.00002 3.28592 220. RY*( 16) C 5 0.00001 2.31197 221. RY*( 17) C 5 0.00000 20.93560 222. RY*( 18) C 5 0.00000 3.42922 223. RY*( 19) C 5 0.00000 3.13370 224. RY*( 20) C 5 0.00000 3.49415 225. RY*( 21) C 5 0.00000 3.44343 226. RY*( 22) C 5 0.00000 3.10134 227. RY*( 23) C 5 0.00000 3.37310 228. RY*( 24) C 5 0.00000 3.62347 229. RY*( 25) C 5 0.00000 3.23775 230. RY*( 26) C 5 0.00000 3.56538 231. RY*( 1) C 6 0.00539 1.55246 232. RY*( 2) C 6 0.00194 1.48673 233. RY*( 3) C 6 0.00134 0.65226 234. RY*( 4) C 6 0.00096 1.46549 235. RY*( 5) C 6 0.00064 1.80485 236. RY*( 6) C 6 0.00031 2.87968 237. RY*( 7) C 6 0.00018 1.78423 238. RY*( 8) C 6 0.00016 1.82438 239. RY*( 9) C 6 0.00015 2.04447 240. RY*( 10) C 6 0.00008 1.59723 241. RY*( 11) C 6 0.00005 1.50911 242. RY*( 12) C 6 0.00005 3.41666 243. RY*( 13) C 6 0.00002 2.27589 244. RY*( 14) C 6 0.00002 2.85736 245. RY*( 15) C 6 0.00002 3.21487 246. RY*( 16) C 6 0.00000 3.42285 247. RY*( 17) C 6 0.00000 3.11571 248. RY*( 18) C 6 0.00000 1.39634 249. RY*( 19) C 6 0.00000 21.22130 250. RY*( 20) C 6 0.00000 3.36813 251. RY*( 21) C 6 0.00000 3.54009 252. RY*( 22) C 6 0.00000 3.28844 253. RY*( 23) C 6 0.00000 3.27074 254. RY*( 24) C 6 0.00000 3.56513 255. RY*( 25) C 6 0.00000 3.36462 256. RY*( 26) C 6 0.00000 3.47009 257. RY*( 1) C 7 0.00522 1.58839 258. RY*( 2) C 7 0.00227 1.77320 259. RY*( 3) C 7 0.00128 0.58261 260. RY*( 4) C 7 0.00085 1.45021 261. RY*( 5) C 7 0.00078 1.32635 262. RY*( 6) C 7 0.00033 3.23965 263. RY*( 7) C 7 0.00017 1.79350 264. RY*( 8) C 7 0.00015 1.65478 265. RY*( 9) C 7 0.00013 2.96575 266. RY*( 10) C 7 0.00004 1.83327 267. RY*( 11) C 7 0.00004 2.21766 268. RY*( 12) C 7 0.00004 2.26204 269. RY*( 13) C 7 0.00002 2.14796 270. RY*( 14) C 7 0.00000 3.13958 271. RY*( 15) C 7 0.00000 21.38061 272. RY*( 16) C 7 0.00000 1.33145 273. RY*( 17) C 7 0.00000 2.89757 274. RY*( 18) C 7 0.00001 1.56738 275. RY*( 19) C 7 0.00001 3.19304 276. RY*( 20) C 7 0.00000 3.63349 277. RY*( 21) C 7 0.00000 3.55310 278. RY*( 22) C 7 0.00000 3.54696 279. RY*( 23) C 7 0.00000 3.42619 280. RY*( 24) C 7 0.00000 3.72649 281. RY*( 25) C 7 0.00000 3.25677 282. RY*( 26) C 7 0.00000 3.42348 337. RY*( 1) H 10 0.00332 0.98098 338. RY*( 2) H 10 0.00026 2.19828 339. RY*( 3) H 10 0.00024 2.07690 340. RY*( 4) H 10 0.00010 2.17197 341. RY*( 5) H 10 0.00001 2.92982 342. RY*( 1) C 11 0.00668 1.72738 343. RY*( 2) C 11 0.00196 1.32550 344. RY*( 3) C 11 0.00115 1.43352 345. RY*( 4) C 11 0.00098 1.01899 346. RY*( 5) C 11 0.00069 1.53437 347. RY*( 6) C 11 0.00049 1.53782 348. RY*( 7) C 11 0.00042 1.34889 349. RY*( 8) C 11 0.00029 1.63212 350. RY*( 9) C 11 0.00013 1.71638 351. RY*( 10) C 11 0.00009 1.96693 352. RY*( 11) C 11 0.00006 2.55522 353. RY*( 12) C 11 0.00006 2.46537 354. RY*( 13) C 11 0.00003 2.67648 355. RY*( 14) C 11 0.00003 1.57303 356. RY*( 15) C 11 0.00003 2.49595 357. RY*( 16) C 11 0.00000 21.06320 358. RY*( 17) C 11 0.00001 3.39803 359. RY*( 18) C 11 0.00000 3.06001 360. RY*( 19) C 11 0.00001 3.16268 361. RY*( 20) C 11 0.00000 3.45031 362. RY*( 21) C 11 0.00000 3.48582 363. RY*( 22) C 11 0.00001 3.18203 364. RY*( 23) C 11 0.00001 3.27603 365. RY*( 24) C 11 0.00000 3.25577 366. RY*( 25) C 11 0.00000 3.60896 367. RY*( 26) C 11 0.00000 3.47125 368. RY*( 1) C 12 0.00383 1.66274 369. RY*( 2) C 12 0.00193 1.35503 370. RY*( 3) C 12 0.00116 1.36568 371. RY*( 4) C 12 0.00095 1.21136 372. RY*( 5) C 12 0.00066 1.47323 373. RY*( 6) C 12 0.00050 1.70297 374. RY*( 7) C 12 0.00022 1.18987 375. RY*( 8) C 12 0.00019 1.68403 376. RY*( 9) C 12 0.00009 1.53979 377. RY*( 10) C 12 0.00010 1.79548 378. RY*( 11) C 12 0.00008 2.64968 379. RY*( 12) C 12 0.00005 2.26150 380. RY*( 13) C 12 0.00004 2.04791 381. RY*( 14) C 12 0.00003 3.06722 382. RY*( 15) C 12 0.00002 1.96811 383. RY*( 16) C 12 0.00000 3.10808 384. RY*( 17) C 12 0.00001 3.10868 385. RY*( 18) C 12 0.00000 21.06402 386. RY*( 19) C 12 0.00001 3.02907 387. RY*( 20) C 12 0.00000 3.49190 388. RY*( 21) C 12 0.00000 3.43522 389. RY*( 22) C 12 0.00000 3.32210 390. RY*( 23) C 12 0.00000 3.36698 391. RY*( 24) C 12 0.00000 3.21434 392. RY*( 25) C 12 0.00001 3.40127 393. RY*( 26) C 12 0.00000 3.47793 575. RY*( 1) H 24 0.00063 1.25984 576. RY*( 2) H 24 0.00017 1.77423 577. RY*( 3) H 24 0.00009 2.23698 578. RY*( 4) H 24 0.00006 2.20208 579. RY*( 5) H 24 0.00002 2.90605 580. RY*( 1) H 25 0.00047 1.20260 581. RY*( 2) H 25 0.00020 1.80012 582. RY*( 3) H 25 0.00009 2.33713 583. RY*( 4) H 25 0.00007 2.17733 584. RY*( 5) H 25 0.00002 2.92595 585. RY*( 1) C 26 0.00242 1.39430 586. RY*( 2) C 26 0.00167 1.78253 587. RY*( 3) C 26 0.00100 1.87448 588. RY*( 4) C 26 0.00043 1.60002 589. RY*( 5) C 26 0.00027 1.77828 590. RY*( 6) C 26 0.00018 1.90632 591. RY*( 7) C 26 0.00015 2.29557 592. RY*( 8) C 26 0.00014 2.05643 593. RY*( 9) C 26 0.00007 1.83322 594. RY*( 10) C 26 0.00006 2.24961 595. RY*( 11) C 26 0.00004 2.25934 596. RY*( 12) C 26 0.00004 2.07994 597. RY*( 13) C 26 0.00000 20.87251 598. RY*( 14) C 26 0.00001 1.88809 599. RY*( 15) C 26 0.00001 1.77034 600. RY*( 16) C 26 0.00000 2.99080 601. RY*( 17) C 26 0.00001 3.05556 602. RY*( 18) C 26 0.00001 1.77129 603. RY*( 19) C 26 0.00001 2.55583 604. RY*( 20) C 26 0.00000 3.66930 605. RY*( 21) C 26 0.00000 3.33106 606. RY*( 22) C 26 0.00000 3.24177 607. RY*( 23) C 26 0.00000 3.48553 608. RY*( 24) C 26 0.00000 3.60562 609. RY*( 25) C 26 0.00000 3.55244 610. RY*( 26) C 26 0.00000 3.59986 611. RY*( 1) C 27 0.00265 1.40778 612. RY*( 2) C 27 0.00173 1.72258 613. RY*( 3) C 27 0.00100 1.88252 614. RY*( 4) C 27 0.00052 1.40809 615. RY*( 5) C 27 0.00030 1.80728 616. RY*( 6) C 27 0.00020 1.98356 617. RY*( 7) C 27 0.00016 2.59291 618. RY*( 8) C 27 0.00014 1.84789 619. RY*( 9) C 27 0.00010 2.09977 620. RY*( 10) C 27 0.00005 2.46373 621. RY*( 11) C 27 0.00003 1.97099 622. RY*( 12) C 27 0.00001 1.31099 623. RY*( 13) C 27 0.00001 1.59313 624. RY*( 14) C 27 0.00001 1.95115 625. RY*( 15) C 27 0.00001 1.76026 626. RY*( 16) C 27 0.00000 20.81001 627. RY*( 17) C 27 0.00001 3.09529 628. RY*( 18) C 27 0.00000 2.94251 629. RY*( 19) C 27 0.00001 2.98085 630. RY*( 20) C 27 0.00000 3.67037 631. RY*( 21) C 27 0.00000 3.51487 632. RY*( 22) C 27 0.00000 3.36528 633. RY*( 23) C 27 0.00000 3.52107 634. RY*( 24) C 27 0.00000 3.54596 635. RY*( 25) C 27 0.00000 3.77956 636. RY*( 26) C 27 0.00000 3.38153 637. RY*( 1) H 28 0.00028 1.09563 638. RY*( 2) H 28 0.00020 1.64189 639. RY*( 3) H 28 0.00008 2.18709 640. RY*( 4) H 28 0.00005 2.78635 641. RY*( 5) H 28 0.00002 3.08391 642. RY*( 1) H 29 0.00139 0.75303 643. RY*( 2) H 29 0.00027 2.26841 644. RY*( 3) H 29 0.00008 2.20853 645. RY*( 4) H 29 0.00006 2.79874 646. RY*( 5) H 29 0.00002 3.09751 647. RY*( 1) H 30 0.00128 0.75891 648. RY*( 2) H 30 0.00030 2.25692 649. RY*( 3) H 30 0.00010 2.23747 650. RY*( 4) H 30 0.00004 2.79627 651. RY*( 5) H 30 0.00003 3.15063 652. RY*( 1) H 31 0.00066 1.11389 653. RY*( 2) H 31 0.00014 2.43400 654. RY*( 3) H 31 0.00012 1.76101 655. RY*( 4) H 31 0.00006 2.23602 656. RY*( 5) H 31 0.00001 2.93888 657. RY*( 1) H 32 0.00082 1.20243 658. RY*( 2) H 32 0.00014 2.48271 659. RY*( 3) H 32 0.00011 1.60870 660. RY*( 4) H 32 0.00005 2.21824 661. RY*( 5) H 32 0.00002 2.99537 662. RY*( 1) H 33 0.00083 1.18143 663. RY*( 2) H 33 0.00014 2.47885 664. RY*( 3) H 33 0.00011 1.58769 665. RY*( 4) H 33 0.00005 2.27088 666. RY*( 5) H 33 0.00002 2.99888 667. RY*( 1) H 34 0.00060 1.41634 668. RY*( 2) H 34 0.00019 1.73918 669. RY*( 3) H 34 0.00005 2.17802 670. RY*( 4) H 34 0.00005 2.44201 671. RY*( 5) H 34 0.00002 2.76598 672. RY*( 1) H 35 0.00056 1.29982 673. RY*( 2) H 35 0.00017 1.66569 674. RY*( 3) H 35 0.00006 2.31280 675. RY*( 4) H 35 0.00006 2.44324 676. RY*( 5) H 35 0.00001 2.74568 677. RY*( 1) H 36 0.00034 1.13077 678. RY*( 2) H 36 0.00019 1.66890 679. RY*( 3) H 36 0.00007 2.56197 680. RY*( 4) H 36 0.00007 2.39640 681. RY*( 5) H 36 0.00002 3.07603 682. RY*( 1) H 37 0.00034 1.16977 683. RY*( 2) H 37 0.00019 1.64440 684. RY*( 3) H 37 0.00008 2.65182 685. RY*( 4) H 37 0.00008 2.32185 686. RY*( 5) H 37 0.00002 3.10181 873. RY*( 1) H 50 0.00062 1.19022 874. RY*( 2) H 50 0.00013 2.43029 875. RY*( 3) H 50 0.00011 1.71565 876. RY*( 4) H 50 0.00006 2.22923 877. RY*( 5) H 50 0.00001 2.91846 878. BD*( 1) P 1 - C 2 0.08479 0.26890 879. BD*( 1) P 1 - H 10 0.18866 0.27638 880(g),878(g),99(g),337(g) 897(r),898(r),102(g),883(v) 98(r),896(r),340(g),912(r) 314(r),283(r),689(r) 880. BD*( 1) P 1 - C 11 0.20545 0.22671 879(g),99(g),98(r),104(g) 345(g),882(v),102(g),919(v) 898(r),881(g),283(r),286(r) 881. BD*( 1) P 1 - C 12 0.14517 0.25696 99(g),98(r),100(g),899(v) 919(v),374(g),878(g),884(v) 883(v),897(r),896(r),291(r) 882. BD*( 1) C 2 - C 3 0.02409 0.59505 883. BD*( 2) C 2 - C 3 0.36155 0.05489 891(v),888(v),906(r),155(g) 879(v),881(v),911(r),207(v) 884. BD*( 1) C 2 - C 4 0.02396 0.59045 885. BD*( 1) C 3 - C 5 0.01592 0.60620 886. BD*( 1) C 3 - H 29 0.01630 0.47407 887. BD*( 1) C 4 - C 6 0.01614 0.60868 888. BD*( 2) C 4 - C 6 0.31858 0.06172 891(v),883(v),233(g),906(r) 182(g),914(r),911(r) 889. BD*( 1) C 4 - H 30 0.01562 0.48017 890. BD*( 1) C 5 - C 7 0.01515 0.60264 891. BD*( 2) C 5 - C 7 0.33230 0.05658 883(v),888(v),259(g),207(g) 914(r),911(r) 892. BD*( 1) C 5 - H 36 0.01329 0.47775 893. BD*( 1) C 6 - C 7 0.01519 0.60404 894. BD*( 1) C 6 - H 37 0.01335 0.48040 895. BD*( 1) C 7 - H 28 0.01290 0.48029 899. BD*( 1) C 11 - C 26 0.01047 0.41682 900. BD*( 1) C 11 - H 34 0.01107 0.44238 901. BD*( 1) C 11 - H 35 0.00834 0.46643 902. BD*( 1) C 12 - H 24 0.01362 0.42013 903. BD*( 1) C 12 - H 25 0.01066 0.44046 904. BD*( 1) C 12 - C 27 0.01617 0.41287 919. BD*( 1) C 26 - C 27 0.01625 0.40359 920. BD*( 1) C 26 - H 31 0.01414 0.44849 921. BD*( 1) C 26 - H 32 0.01682 0.43250 922. BD*( 1) C 27 - H 33 0.01602 0.43102 923. BD*( 1) C 27 - H 50 0.01382 0.44305 ------------------------------- Total Lewis 86.24140 ( 97.5109%) Valence non-Lewis 1.96582 ( 2.2227%) Rydberg non-Lewis 0.23557 ( 0.2663%) ------------------------------- Total unit 1 88.44278 (100.0000%) Charge unit 1 0.55722 Molecular unit 2 (O) 72. CR ( 1) O 8 1.99979 -19.39231 98(r),881(r),879(r),880(r) 99(r),311(r),102(r),878(r) 105(r),103(r),310(r),309(r) 898(r) 94. LP ( 1) O 8 1.95445 -0.53813 98(r),880(r),898(r),881(r) 101(r),897(r),311(r),896(r) 878(r),310(r),103(r),102(r) 899(r),105(r),104(r),99(r) 900(r),317(r),906(r),321(r) 322(r),924(r),689(r),345(r) 396(r),125(r),320(r),884(r) 688(r),342(r),395(r),327(r) 904(r),338(r) 95. LP ( 2) O 8 1.88503 -0.39571 878(r),896(r),897(r),881(r) 100(r),309(r),98(r),879(r) 906(r),310(r),883(r),104(r) 880(r),311(r),882(r),924(r) 317(r),108(r),115(r),929(r) 322(r),107(r),900(r),320(r) 899(r),887(r),898(r),925(r) 344(r),121(r) 96. LP ( 3) O 8 1.70123 -0.69614 98(r),881(r),897(r),898(r) 879(r),896(r),310(r),102(r) 313(r),396(r),311(r),316(r) 326(r),103(r),325(r),318(r) 101(r),323(r),689(r),687(r) 394(r),395(r),309(r),330(r) 926(r),321(r),907(r),690(r) 105(r),315(r),322(r),688(r) 692(r),717(r),791(r),110(r) 312(r),112(r),400(r),905(r) 868(r),333(r),404(r),397(r) 713(r),869(r),880(r),870(r) 555(r),115(r),878(r),108(r) 451(r),319(r),927(r),924(r) 453(r),872(r) 97. LP ( 4) O 8 1.62231 -0.68174 880(r),879(r),881(r),99(r) 98(r),310(r),103(r),102(r) 130(r),104(r),884(r),311(r) 898(r),309(r),312(r),116(r) 878(r),313(r),902(r),122(r) 125(r),121(r),315(r),129(r) 325(r),119(r),126(r),106(r) 113(r),896(r),374(r),897(r) 323(r),342(r),321(r),369(r) 124(r),324(r),368(r),328(r) 885(r),899(r),332(r),111(r) 883(r),316(r),346(r),314(r) 112(r),900(r),348(r),123(r) 136(r) 283. RY*( 1) O 8 0.00462 1.44832 284. RY*( 2) O 8 0.00146 1.71072 285. RY*( 3) O 8 0.00117 1.03877 286. RY*( 4) O 8 0.00090 1.62809 287. RY*( 5) O 8 0.00020 2.43801 288. RY*( 6) O 8 0.00017 2.39630 289. RY*( 7) O 8 0.00011 2.78975 290. RY*( 8) O 8 0.00008 3.39173 291. RY*( 9) O 8 0.00005 4.49329 292. RY*( 10) O 8 0.00004 2.52598 293. RY*( 11) O 8 0.00000 6.48157 294. RY*( 12) O 8 0.00001 3.08857 295. RY*( 13) O 8 0.00001 2.86500 296. RY*( 14) O 8 0.00001 3.03802 297. RY*( 15) O 8 0.00000 6.30546 298. RY*( 16) O 8 0.00000 42.18328 299. RY*( 17) O 8 0.00001 6.43972 300. RY*( 18) O 8 0.00000 6.42535 301. RY*( 19) O 8 0.00000 6.41635 302. RY*( 20) O 8 0.00000 5.14316 303. RY*( 21) O 8 0.00000 5.19500 304. RY*( 22) O 8 0.00000 5.33801 305. RY*( 23) O 8 0.00000 5.15600 306. RY*( 24) O 8 0.00000 5.29289 307. RY*( 25) O 8 0.00000 5.37378 308. RY*( 26) O 8 0.00000 5.22999 ------------------------------- Total Lewis 9.16281 ( 99.9035%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00885 ( 0.0965%) ------------------------------- Total unit 2 9.17165 (100.0000%) Charge unit 2 -1.17165 Molecular unit 3 (C12H11Si) 19. BD ( 1)Si 9 - C 13 1.95632 -0.56719 910(v),908(v),446(v),420(v) 897(g),926(v),907(g),98(g) 898(g),905(g),909(v),896(g) 912(v),283(r),285(r),879(r) 881(r),286(r),287(r) 20. BD ( 1)Si 9 - C 38 1.95866 -0.56821 929(v),927(v),739(v),713(v) 896(g),905(v),924(g),898(g) 98(g),926(g),897(g),928(v) 931(v),283(r),881(r),286(r) 284(r),289(r),99(r) 21. BD ( 1)Si 9 - H 49 1.96864 -0.46091 896(g),907(v),897(g),395(v) 688(v),925(v),283(r),98(g) 284(r),326(g),318(g),316(g) 325(g),286(r),310(g),924(v) 312(g),311(g),285(r),880(r) 879(r),99(r),881(r),129(r) 288(r) 28. BD ( 1) C 13 - C 14 1.97885 -0.77845 912(v),915(v),907(g),908(g) 446(v),896(g),472(v),909(g) 473(v),448(v) 29. BD ( 2) C 13 - C 14 1.67155 -0.29056 911(v),914(v),98(v),474(v) 897(v),449(v),888(r),184(r) 186(r),284(r) 30. BD ( 1) C 13 - C 15 1.97755 -0.77566 909(v),917(v),905(g),910(g) 896(g),420(v),498(v),499(v) 912(g),423(v) 31. BD ( 1) C 14 - C 16 1.98294 -0.78157 896(v),918(v),905(g),913(g) 394(v),525(v),524(v),915(g) 909(g) 32. BD ( 1) C 14 - H 19 1.97730 -0.58068 907(v),913(v),394(v),472(v) 398(v),905(g),915(v),560(r) 550(g) 33. BD ( 1) C 15 - C 17 1.98272 -0.78349 896(v),918(v),907(g),916(g) 394(v),524(v),525(v),917(g) 912(g) 34. BD ( 2) C 15 - C 17 1.65471 -0.28771 914(v),906(v),526(v) 35. BD ( 1) C 15 - H 20 1.97840 -0.57994 905(v),916(v),394(v),498(v) 917(v),879(r),286(r) 36. BD ( 1) C 16 - C 18 1.98327 -0.78398 909(v),917(v),908(g),916(g) 499(v),421(v),498(v),420(v) 915(g),918(g) 37. BD ( 2) C 16 - C 18 1.66242 -0.29121 906(v),911(v),500(v),422(v) 888(r) 38. BD ( 1) C 16 - H 21 1.97741 -0.58505 905(v),916(v),420(v),524(v) 909(v) 39. BD ( 1) C 17 - C 18 1.98288 -0.78087 912(v),915(v),910(g),913(g) 447(v),446(v),472(v),473(v) 918(g),917(g) 40. BD ( 1) C 17 - H 22 1.97674 -0.58207 907(v),913(v),446(v),524(v) 565(g),450(v),525(v),918(v) 570(r),912(v) 41. BD ( 1) C 18 - H 23 1.97791 -0.58687 910(v),908(v),498(v),472(v) 915(v),917(v) 47. BD ( 1) C 38 - C 39 1.97814 -0.77853 931(v),934(v),926(g),927(g) 739(v),897(g),765(v),766(v) 928(g),98(v),741(v),740(v) 48. BD ( 2) C 38 - C 39 1.66492 -0.29067 930(v),933(v),898(v),98(v) 767(v),742(v),896(v) 49. BD ( 1) C 38 - C 40 1.97843 -0.77838 928(v),936(v),924(g),929(g) 713(v),897(g),796(v),797(v) 931(g) 50. BD ( 1) C 39 - C 41 1.98312 -0.78293 897(v),937(v),924(g),932(g) 687(v),827(v),828(v),934(g) 928(g) 51. BD ( 1) C 39 - H 42 1.97901 -0.58279 926(v),932(v),687(v),765(v) 924(g),934(v) 52. BD ( 1) C 40 - C 43 1.98301 -0.78490 897(v),937(v),926(g),935(g) 687(v),827(v),828(v),690(v) 936(g),931(g) 53. BD ( 2) C 40 - C 43 1.66010 -0.29122 933(v),925(v),829(v),689(v) 54. BD ( 1) C 40 - H 44 1.97914 -0.58427 924(v),935(v),687(v),796(v) 926(g),936(v),878(r) 55. BD ( 1) C 41 - C 45 1.98353 -0.78458 928(v),936(v),927(g),935(g) 714(v),797(v),713(v),796(v) 934(g),937(g) 56. BD ( 2) C 41 - C 45 1.65901 -0.29198 925(v),930(v),798(v),718(v) 57. BD ( 1) C 41 - H 46 1.97768 -0.58546 924(v),935(v),713(v),827(v) 853(g),863(r),928(v) 58. BD ( 1) C 43 - C 45 1.98337 -0.78353 931(v),934(v),929(g),932(g) 766(v),739(v),740(v),765(v) 936(g),937(g) 59. BD ( 1) C 43 - H 47 1.97765 -0.58607 926(v),932(v),739(v),827(v) 858(g),863(r),931(v) 60. BD ( 1) C 45 - H 48 1.97824 -0.58826 927(v),929(v),765(v),796(v) 934(v) 73. CR ( 1)Si 9 2.00000 -66.10809 98(g) 74. CR ( 2)Si 9 1.99802 -6.32371 98(g),907(v),924(v),926(v) 905(v),394(v),881(r),879(r) 880(r),99(r) 75. CR ( 3)Si 9 1.99971 -3.85055 76. CR ( 4)Si 9 1.99959 -3.85044 98(g) 77. CR ( 5)Si 9 1.99975 -3.85136 80. CR ( 1) C 13 1.99914 -10.36392 421(v),447(v),910(v),908(v) 423(v) 81. CR ( 1) C 14 1.99921 -10.37923 473(v),896(v),475(v),395(v) 907(v),913(v) 82. CR ( 1) C 15 1.99918 -10.37785 499(v),396(v),896(v),397(v) 916(v),905(v),556(v) 83. CR ( 1) C 16 1.99922 -10.37699 421(v),525(v),905(v),528(v) 424(v),916(v) 84. CR ( 1) C 17 1.99922 -10.37651 525(v),447(v),907(v),527(v) 450(v),913(v) 85. CR ( 1) C 18 1.99922 -10.37994 499(v),473(v),910(v),908(v) 571(v) 88. CR ( 1) C 38 1.99912 -10.36587 740(v),714(v),927(v),929(v) 89. CR ( 1) C 39 1.99919 -10.37904 766(v),897(v),690(v),688(v) 926(v),792(v),932(v) 90. CR ( 1) C 40 1.99919 -10.37967 797(v),690(v),897(v),924(v) 935(v),823(v) 91. CR ( 1) C 41 1.99922 -10.37787 714(v),828(v),924(v),935(v) 854(v) 92. CR ( 1) C 43 1.99922 -10.37822 828(v),926(v),740(v),831(v) 932(v),743(v),859(v) 93. CR ( 1) C 45 1.99923 -10.38022 766(v),797(v),927(v),929(v) 864(v) 98. LP*( 1)Si 9 0.31265 0.11109 906(v),880(r),311(g),881(r) 925(v),310(g),313(g),879(r) 924(v),283(r),926(v),99(r) 309(g),323(g),896(g),288(r) 878(r),345(r),287(r),103(r) 291(r),105(r),343(r),900(r) 309. RY*( 1)Si 9 0.00796 1.43218 310. RY*( 2)Si 9 0.00617 1.46373 311. RY*( 3)Si 9 0.00510 1.40238 312. RY*( 4)Si 9 0.00247 1.66933 313. RY*( 5)Si 9 0.00185 1.72271 314. RY*( 6)Si 9 0.00135 1.23439 315. RY*( 7)Si 9 0.00115 1.57007 316. RY*( 8)Si 9 0.00065 2.09485 317. RY*( 9)Si 9 0.00056 1.17512 318. RY*( 10)Si 9 0.00051 1.79387 319. RY*( 11)Si 9 0.00035 1.07714 320. RY*( 12)Si 9 0.00033 1.29193 321. RY*( 13)Si 9 0.00021 1.76014 322. RY*( 14)Si 9 0.00022 1.15205 323. RY*( 15)Si 9 0.00014 1.54387 324. RY*( 16)Si 9 0.00013 1.68672 325. RY*( 17)Si 9 0.00010 3.02670 326. RY*( 18)Si 9 0.00006 3.99114 327. RY*( 19)Si 9 0.00006 1.95799 328. RY*( 20)Si 9 0.00006 2.08312 329. RY*( 21)Si 9 0.00003 1.96776 330. RY*( 22)Si 9 0.00002 2.52265 331. RY*( 23)Si 9 0.00001 1.98478 332. RY*( 24)Si 9 0.00002 1.76311 333. RY*( 25)Si 9 0.00001 2.04220 334. RY*( 26)Si 9 0.00000 5.51195 335. RY*( 27)Si 9 0.00000 5.77944 336. RY*( 28)Si 9 0.00000 6.13616 394. RY*( 1) C 13 0.00708 1.66624 395. RY*( 2) C 13 0.00369 1.30596 396. RY*( 3) C 13 0.00168 1.28301 397. RY*( 4) C 13 0.00152 1.03237 398. RY*( 5) C 13 0.00124 1.58358 399. RY*( 6) C 13 0.00085 2.10127 400. RY*( 7) C 13 0.00054 2.22198 401. RY*( 8) C 13 0.00048 1.86064 402. RY*( 9) C 13 0.00037 2.92212 403. RY*( 10) C 13 0.00032 1.62539 404. RY*( 11) C 13 0.00023 2.13825 405. RY*( 12) C 13 0.00013 2.68147 406. RY*( 13) C 13 0.00009 2.42299 407. RY*( 14) C 13 0.00009 1.95836 408. RY*( 15) C 13 0.00007 3.05576 409. RY*( 16) C 13 0.00004 2.98993 410. RY*( 17) C 13 0.00001 2.84572 411. RY*( 18) C 13 0.00002 3.45470 412. RY*( 19) C 13 0.00001 3.42249 413. RY*( 20) C 13 0.00001 3.65183 414. RY*( 21) C 13 0.00001 3.78674 415. RY*( 22) C 13 0.00001 3.69822 416. RY*( 23) C 13 0.00000 3.43526 417. RY*( 24) C 13 0.00001 3.78986 418. RY*( 25) C 13 0.00000 20.93255 419. RY*( 26) C 13 0.00001 3.25061 420. RY*( 1) C 14 0.00688 1.52290 421. RY*( 2) C 14 0.00195 1.42635 422. RY*( 3) C 14 0.00137 0.81392 423. RY*( 4) C 14 0.00100 1.79237 424. RY*( 5) C 14 0.00081 1.58012 425. RY*( 6) C 14 0.00033 2.97751 426. RY*( 7) C 14 0.00016 2.26266 427. RY*( 8) C 14 0.00014 1.59274 428. RY*( 9) C 14 0.00010 1.86015 429. RY*( 10) C 14 0.00006 2.64522 430. RY*( 11) C 14 0.00005 2.49403 431. RY*( 12) C 14 0.00006 2.25417 432. RY*( 13) C 14 0.00003 1.75977 433. RY*( 14) C 14 0.00003 2.16986 434. RY*( 15) C 14 0.00001 1.82778 435. RY*( 16) C 14 0.00002 3.11154 436. RY*( 17) C 14 0.00000 3.11114 437. RY*( 18) C 14 0.00000 21.21956 438. RY*( 19) C 14 0.00000 3.32076 439. RY*( 20) C 14 0.00000 3.40856 440. RY*( 21) C 14 0.00001 3.32969 441. RY*( 22) C 14 0.00001 3.28987 442. RY*( 23) C 14 0.00000 3.39174 443. RY*( 24) C 14 0.00000 3.42865 444. RY*( 25) C 14 0.00000 3.38283 445. RY*( 26) C 14 0.00000 3.52696 446. RY*( 1) C 15 0.00729 1.57721 447. RY*( 2) C 15 0.00217 1.37448 448. RY*( 3) C 15 0.00166 1.27296 449. RY*( 4) C 15 0.00131 1.36439 450. RY*( 5) C 15 0.00106 1.49959 451. RY*( 6) C 15 0.00054 2.05288 452. RY*( 7) C 15 0.00036 2.63047 453. RY*( 8) C 15 0.00034 1.74873 454. RY*( 9) C 15 0.00019 1.76714 455. RY*( 10) C 15 0.00015 2.45561 456. RY*( 11) C 15 0.00012 1.86122 457. RY*( 12) C 15 0.00008 1.69790 458. RY*( 13) C 15 0.00007 2.89113 459. RY*( 14) C 15 0.00004 1.93070 460. RY*( 15) C 15 0.00004 3.00333 461. RY*( 16) C 15 0.00002 2.75737 462. RY*( 17) C 15 0.00000 3.16875 463. RY*( 18) C 15 0.00001 3.51218 464. RY*( 19) C 15 0.00000 21.10921 465. RY*( 20) C 15 0.00001 3.70362 466. RY*( 21) C 15 0.00001 3.45186 467. RY*( 22) C 15 0.00001 3.49700 468. RY*( 23) C 15 0.00000 3.23387 469. RY*( 24) C 15 0.00001 3.40962 470. RY*( 25) C 15 0.00000 3.59893 471. RY*( 26) C 15 0.00000 3.44323 472. RY*( 1) C 16 0.00532 1.60459 473. RY*( 2) C 16 0.00199 1.65258 474. RY*( 3) C 16 0.00132 0.54666 475. RY*( 4) C 16 0.00099 1.50937 476. RY*( 5) C 16 0.00073 1.42350 477. RY*( 6) C 16 0.00031 3.23794 478. RY*( 7) C 16 0.00021 1.73928 479. RY*( 8) C 16 0.00014 2.09722 480. RY*( 9) C 16 0.00009 1.73781 481. RY*( 10) C 16 0.00005 1.99312 482. RY*( 11) C 16 0.00003 3.13981 483. RY*( 12) C 16 0.00003 3.11376 484. RY*( 13) C 16 0.00001 1.65082 485. RY*( 14) C 16 0.00001 2.37515 486. RY*( 15) C 16 0.00000 3.34546 487. RY*( 16) C 16 0.00001 1.70478 488. RY*( 17) C 16 0.00000 2.93340 489. RY*( 18) C 16 0.00000 21.18323 490. RY*( 19) C 16 0.00001 1.84551 491. RY*( 20) C 16 0.00000 3.53086 492. RY*( 21) C 16 0.00000 3.40333 493. RY*( 22) C 16 0.00001 3.25358 494. RY*( 23) C 16 0.00000 3.33432 495. RY*( 24) C 16 0.00000 3.62083 496. RY*( 25) C 16 0.00000 3.41198 497. RY*( 26) C 16 0.00000 3.43942 498. RY*( 1) C 17 0.00565 1.53233 499. RY*( 2) C 17 0.00188 1.44530 500. RY*( 3) C 17 0.00133 0.67017 501. RY*( 4) C 17 0.00106 1.52406 502. RY*( 5) C 17 0.00060 1.82649 503. RY*( 6) C 17 0.00030 2.88874 504. RY*( 7) C 17 0.00021 1.91089 505. RY*( 8) C 17 0.00018 1.79003 506. RY*( 9) C 17 0.00015 2.00188 507. RY*( 10) C 17 0.00008 1.71287 508. RY*( 11) C 17 0.00005 2.93785 509. RY*( 12) C 17 0.00004 2.05385 510. RY*( 13) C 17 0.00004 2.28559 511. RY*( 14) C 17 0.00001 1.87534 512. RY*( 15) C 17 0.00001 3.53887 513. RY*( 16) C 17 0.00001 1.23179 514. RY*( 17) C 17 0.00000 21.20203 515. RY*( 18) C 17 0.00001 2.93449 516. RY*( 19) C 17 0.00001 3.19773 517. RY*( 20) C 17 0.00001 3.60132 518. RY*( 21) C 17 0.00001 3.55919 519. RY*( 22) C 17 0.00000 3.43754 520. RY*( 23) C 17 0.00000 3.42942 521. RY*( 24) C 17 0.00000 3.69267 522. RY*( 25) C 17 0.00000 3.58714 523. RY*( 26) C 17 0.00000 3.54891 524. RY*( 1) C 18 0.00539 1.58439 525. RY*( 2) C 18 0.00225 1.76012 526. RY*( 3) C 18 0.00119 0.57618 527. RY*( 4) C 18 0.00086 1.43970 528. RY*( 5) C 18 0.00081 1.35099 529. RY*( 6) C 18 0.00032 3.24798 530. RY*( 7) C 18 0.00019 1.86184 531. RY*( 8) C 18 0.00017 2.01932 532. RY*( 9) C 18 0.00014 2.61736 533. RY*( 10) C 18 0.00006 2.14089 534. RY*( 11) C 18 0.00004 2.19180 535. RY*( 12) C 18 0.00002 1.64781 536. RY*( 13) C 18 0.00003 3.65110 537. RY*( 14) C 18 0.00000 1.14268 538. RY*( 15) C 18 0.00001 2.93558 539. RY*( 16) C 18 0.00001 1.86451 540. RY*( 17) C 18 0.00000 3.06086 541. RY*( 18) C 18 0.00000 21.14709 542. RY*( 19) C 18 0.00001 3.02548 543. RY*( 20) C 18 0.00000 3.37899 544. RY*( 21) C 18 0.00000 3.37243 545. RY*( 22) C 18 0.00001 3.13119 546. RY*( 23) C 18 0.00000 3.41150 547. RY*( 24) C 18 0.00000 3.68457 548. RY*( 25) C 18 0.00000 3.36012 549. RY*( 26) C 18 0.00000 3.27559 550. RY*( 1) H 19 0.00051 1.13266 551. RY*( 2) H 19 0.00022 1.70145 552. RY*( 3) H 19 0.00008 2.26070 553. RY*( 4) H 19 0.00006 2.72002 554. RY*( 5) H 19 0.00002 3.07749 555. RY*( 1) H 20 0.00135 0.80172 556. RY*( 2) H 20 0.00034 2.31282 557. RY*( 3) H 20 0.00011 2.22583 558. RY*( 4) H 20 0.00005 2.85446 559. RY*( 5) H 20 0.00003 3.08607 560. RY*( 1) H 21 0.00033 1.14192 561. RY*( 2) H 21 0.00020 1.61662 562. RY*( 3) H 21 0.00009 2.72716 563. RY*( 4) H 21 0.00007 2.18879 564. RY*( 5) H 21 0.00002 3.09317 565. RY*( 1) H 22 0.00041 1.16654 566. RY*( 2) H 22 0.00018 1.65779 567. RY*( 3) H 22 0.00009 2.45028 568. RY*( 4) H 22 0.00008 2.52544 569. RY*( 5) H 22 0.00002 3.09530 570. RY*( 1) H 23 0.00031 1.02778 571. RY*( 2) H 23 0.00020 1.69748 572. RY*( 3) H 23 0.00007 2.18814 573. RY*( 4) H 23 0.00005 2.78176 574. RY*( 5) H 23 0.00002 3.08796 687. RY*( 1) C 38 0.00629 1.56843 688. RY*( 2) C 38 0.00334 1.47737 689. RY*( 3) C 38 0.00206 0.99990 690. RY*( 4) C 38 0.00149 1.15891 691. RY*( 5) C 38 0.00111 1.55026 692. RY*( 6) C 38 0.00065 1.68364 693. RY*( 7) C 38 0.00048 2.68046 694. RY*( 8) C 38 0.00035 2.45770 695. RY*( 9) C 38 0.00026 2.86754 696. RY*( 10) C 38 0.00021 1.78539 697. RY*( 11) C 38 0.00012 1.95469 698. RY*( 12) C 38 0.00010 2.21473 699. RY*( 13) C 38 0.00008 2.25027 700. RY*( 14) C 38 0.00005 2.42220 701. RY*( 15) C 38 0.00006 2.68156 702. RY*( 16) C 38 0.00001 2.40465 703. RY*( 17) C 38 0.00002 2.98673 704. RY*( 18) C 38 0.00002 5.00510 705. RY*( 19) C 38 0.00001 3.19437 706. RY*( 20) C 38 0.00001 3.36938 707. RY*( 21) C 38 0.00000 3.23408 708. RY*( 22) C 38 0.00000 3.63697 709. RY*( 23) C 38 0.00000 19.39901 710. RY*( 24) C 38 0.00001 3.71321 711. RY*( 25) C 38 0.00000 3.64452 712. RY*( 26) C 38 0.00001 3.39100 713. RY*( 1) C 39 0.00646 1.61102 714. RY*( 2) C 39 0.00195 1.45426 715. RY*( 3) C 39 0.00133 1.20360 716. RY*( 4) C 39 0.00127 1.17344 717. RY*( 5) C 39 0.00085 1.61396 718. RY*( 6) C 39 0.00034 3.02778 719. RY*( 7) C 39 0.00017 1.47846 720. RY*( 8) C 39 0.00016 2.43616 721. RY*( 9) C 39 0.00011 1.85868 722. RY*( 10) C 39 0.00008 2.51169 723. RY*( 11) C 39 0.00005 2.18716 724. RY*( 12) C 39 0.00006 2.45348 725. RY*( 13) C 39 0.00002 3.11932 726. RY*( 14) C 39 0.00003 1.53866 727. RY*( 15) C 39 0.00002 1.62089 728. RY*( 16) C 39 0.00001 3.41171 729. RY*( 17) C 39 0.00002 1.62655 730. RY*( 18) C 39 0.00000 3.16456 731. RY*( 19) C 39 0.00000 21.20631 732. RY*( 20) C 39 0.00000 3.34688 733. RY*( 21) C 39 0.00000 3.45653 734. RY*( 22) C 39 0.00000 3.40566 735. RY*( 23) C 39 0.00000 3.55859 736. RY*( 24) C 39 0.00000 3.22394 737. RY*( 25) C 39 0.00000 3.85368 738. RY*( 26) C 39 0.00001 3.50731 739. RY*( 1) C 40 0.00664 1.60506 740. RY*( 2) C 40 0.00194 1.48766 741. RY*( 3) C 40 0.00152 1.39604 742. RY*( 4) C 40 0.00129 0.88010 743. RY*( 5) C 40 0.00079 1.59086 744. RY*( 6) C 40 0.00036 3.04656 745. RY*( 7) C 40 0.00016 1.79204 746. RY*( 8) C 40 0.00015 1.91721 747. RY*( 9) C 40 0.00011 2.32464 748. RY*( 10) C 40 0.00008 2.74726 749. RY*( 11) C 40 0.00006 1.73911 750. RY*( 12) C 40 0.00004 2.34721 751. RY*( 13) C 40 0.00005 1.73845 752. RY*( 14) C 40 0.00002 2.46043 753. RY*( 15) C 40 0.00003 1.72004 754. RY*( 16) C 40 0.00000 3.40694 755. RY*( 17) C 40 0.00001 1.73443 756. RY*( 18) C 40 0.00000 21.13026 757. RY*( 19) C 40 0.00000 3.27260 758. RY*( 20) C 40 0.00000 3.54510 759. RY*( 21) C 40 0.00000 3.42835 760. RY*( 22) C 40 0.00000 3.32608 761. RY*( 23) C 40 0.00000 3.63705 762. RY*( 24) C 40 0.00001 3.41753 763. RY*( 25) C 40 0.00000 3.83654 764. RY*( 26) C 40 0.00001 3.51431 765. RY*( 1) C 41 0.00523 1.55994 766. RY*( 2) C 41 0.00189 1.49820 767. RY*( 3) C 41 0.00119 0.58403 768. RY*( 4) C 41 0.00094 1.30485 769. RY*( 5) C 41 0.00050 1.77013 770. RY*( 6) C 41 0.00031 3.24309 771. RY*( 7) C 41 0.00015 2.07852 772. RY*( 8) C 41 0.00012 1.93181 773. RY*( 9) C 41 0.00005 1.93518 774. RY*( 10) C 41 0.00006 2.73135 775. RY*( 11) C 41 0.00004 2.10053 776. RY*( 12) C 41 0.00003 2.84054 777. RY*( 13) C 41 0.00001 1.62998 778. RY*( 14) C 41 0.00000 1.40073 779. RY*( 15) C 41 0.00000 2.89908 780. RY*( 16) C 41 0.00000 20.98252 781. RY*( 17) C 41 0.00000 2.88362 782. RY*( 18) C 41 0.00001 1.80427 783. RY*( 19) C 41 0.00000 2.88382 784. RY*( 20) C 41 0.00000 3.42673 785. RY*( 21) C 41 0.00000 3.44470 786. RY*( 22) C 41 0.00000 3.36314 787. RY*( 23) C 41 0.00000 3.62593 788. RY*( 24) C 41 0.00000 3.51154 789. RY*( 25) C 41 0.00000 3.78076 790. RY*( 26) C 41 0.00001 3.32435 791. RY*( 1) H 42 0.00083 0.77954 792. RY*( 2) H 42 0.00025 2.26794 793. RY*( 3) H 42 0.00008 2.20673 794. RY*( 4) H 42 0.00006 2.80813 795. RY*( 5) H 42 0.00003 3.10306 796. RY*( 1) C 43 0.00521 1.55840 797. RY*( 2) C 43 0.00191 1.48999 798. RY*( 3) C 43 0.00123 0.60130 799. RY*( 4) C 43 0.00093 1.25567 800. RY*( 5) C 43 0.00052 1.75185 801. RY*( 6) C 43 0.00030 3.23322 802. RY*( 7) C 43 0.00016 2.05656 803. RY*( 8) C 43 0.00012 1.89850 804. RY*( 9) C 43 0.00006 3.22851 805. RY*( 10) C 43 0.00005 2.13079 806. RY*( 11) C 43 0.00004 1.74482 807. RY*( 12) C 43 0.00002 1.36794 808. RY*( 13) C 43 0.00003 2.73205 809. RY*( 14) C 43 0.00000 1.52530 810. RY*( 15) C 43 0.00000 2.74794 811. RY*( 16) C 43 0.00000 20.99812 812. RY*( 17) C 43 0.00000 2.94870 813. RY*( 18) C 43 0.00000 1.44463 814. RY*( 19) C 43 0.00000 3.43732 815. RY*( 20) C 43 0.00000 3.45568 816. RY*( 21) C 43 0.00000 3.45410 817. RY*( 22) C 43 0.00000 3.39160 818. RY*( 23) C 43 0.00000 3.57167 819. RY*( 24) C 43 0.00000 3.42240 820. RY*( 25) C 43 0.00000 3.78763 821. RY*( 26) C 43 0.00001 3.28472 822. RY*( 1) H 44 0.00116 0.78152 823. RY*( 2) H 44 0.00028 2.25889 824. RY*( 3) H 44 0.00008 2.21139 825. RY*( 4) H 44 0.00006 2.79276 826. RY*( 5) H 44 0.00003 3.10760 827. RY*( 1) C 45 0.00531 1.59132 828. RY*( 2) C 45 0.00223 1.72783 829. RY*( 3) C 45 0.00119 0.58271 830. RY*( 4) C 45 0.00083 1.21349 831. RY*( 5) C 45 0.00075 1.43164 832. RY*( 6) C 45 0.00034 3.29058 833. RY*( 7) C 45 0.00014 1.88754 834. RY*( 8) C 45 0.00013 2.78317 835. RY*( 9) C 45 0.00006 1.84101 836. RY*( 10) C 45 0.00004 1.91284 837. RY*( 11) C 45 0.00003 2.73981 838. RY*( 12) C 45 0.00000 1.52682 839. RY*( 13) C 45 0.00001 3.27598 840. RY*( 14) C 45 0.00000 1.14080 841. RY*( 15) C 45 0.00001 1.79806 842. RY*( 16) C 45 0.00000 21.37748 843. RY*( 17) C 45 0.00000 3.03992 844. RY*( 18) C 45 0.00000 1.32220 845. RY*( 19) C 45 0.00000 3.08968 846. RY*( 20) C 45 0.00000 3.41754 847. RY*( 21) C 45 0.00000 3.26369 848. RY*( 22) C 45 0.00000 3.50238 849. RY*( 23) C 45 0.00000 3.61128 850. RY*( 24) C 45 0.00000 3.66523 851. RY*( 25) C 45 0.00000 3.77460 852. RY*( 26) C 45 0.00000 3.49712 853. RY*( 1) H 46 0.00037 1.06219 854. RY*( 2) H 46 0.00019 1.73018 855. RY*( 3) H 46 0.00007 2.66022 856. RY*( 4) H 46 0.00007 2.28608 857. RY*( 5) H 46 0.00002 3.08678 858. RY*( 1) H 47 0.00038 1.06800 859. RY*( 2) H 47 0.00019 1.73425 860. RY*( 3) H 47 0.00007 2.56954 861. RY*( 4) H 47 0.00007 2.36576 862. RY*( 5) H 47 0.00002 3.08418 863. RY*( 1) H 48 0.00031 0.97046 864. RY*( 2) H 48 0.00020 1.74930 865. RY*( 3) H 48 0.00006 2.18225 866. RY*( 4) H 48 0.00005 2.78243 867. RY*( 5) H 48 0.00002 3.09404 868. RY*( 1) H 49 0.00154 0.90307 869. RY*( 2) H 49 0.00016 2.07221 870. RY*( 3) H 49 0.00011 2.49599 871. RY*( 4) H 49 0.00006 1.99689 872. RY*( 5) H 49 0.00004 2.16602 896. BD*( 1)Si 9 - C 13 0.05318 0.28904 897. BD*( 1)Si 9 - C 38 0.05333 0.28591 898. BD*( 1)Si 9 - H 49 0.03243 0.32090 905. BD*( 1) C 13 - C 14 0.02175 0.59745 906. BD*( 2) C 13 - C 14 0.35035 0.05909 914(v),911(v),925(r),98(v) 883(r),422(g),888(r),474(v) 907. BD*( 1) C 13 - C 15 0.02368 0.59450 908. BD*( 1) C 14 - C 16 0.01792 0.60543 909. BD*( 1) C 14 - H 19 0.01605 0.48207 910. BD*( 1) C 15 - C 17 0.01854 0.61273 911. BD*( 2) C 15 - C 17 0.30482 0.06626 914(v),906(v),500(g),883(r) 888(r),891(r) 912. BD*( 1) C 15 - H 20 0.01651 0.48828 913. BD*( 1) C 16 - C 18 0.01531 0.60630 914. BD*( 2) C 16 - C 18 0.32224 0.05936 906(v),911(v),526(g),474(g) 891(r),888(r) 915. BD*( 1) C 16 - H 21 0.01356 0.47944 916. BD*( 1) C 17 - C 18 0.01559 0.60358 917. BD*( 1) C 17 - H 22 0.01373 0.48176 918. BD*( 1) C 18 - H 23 0.01303 0.48086 924. BD*( 1) C 38 - C 39 0.02151 0.59705 925. BD*( 2) C 38 - C 39 0.34930 0.05923 933(v),930(v),906(r),98(v) 898(v),716(g),896(v),715(g) 911(r),879(r) 926. BD*( 1) C 38 - C 40 0.02175 0.59468 927. BD*( 1) C 39 - C 41 0.01778 0.60644 928. BD*( 1) C 39 - H 42 0.01588 0.48047 929. BD*( 1) C 40 - C 43 0.01769 0.60877 930. BD*( 2) C 40 - C 43 0.31657 0.06074 925(v),933(v),798(g),742(g) 931. BD*( 1) C 40 - H 44 0.01631 0.47764 932. BD*( 1) C 41 - C 45 0.01520 0.60425 933. BD*( 2) C 41 - C 45 0.32485 0.05810 925(v),930(v),829(g),767(g) 934. BD*( 1) C 41 - H 46 0.01336 0.47828 935. BD*( 1) C 43 - C 45 0.01532 0.60206 936. BD*( 1) C 43 - H 47 0.01345 0.47741 937. BD*( 1) C 45 - H 48 0.01286 0.47881 ------------------------------- Total Lewis 93.40105 ( 96.9036%) Valence non-Lewis 2.78651 ( 2.8910%) Rydberg non-Lewis 0.19798 ( 0.2054%) ------------------------------- Total unit 3 96.38554 (100.0000%) Charge unit 3 0.61446 Sorting of NBOs: 61 73 72 66 67 71 79 69 93 85 Sorting of NBOs: 90 70 68 81 89 92 91 82 83 84 Sorting of NBOs: 87 86 88 78 80 62 74 63 64 65 Sorting of NBOs: 77 75 76 5 7 52 8 13 55 10 Sorting of NBOs: 16 36 58 33 50 31 39 47 28 49 Sorting of NBOs: 30 96 97 27 22 42 1 9 60 18 Sorting of NBOs: 15 41 59 57 38 17 12 54 51 40 Sorting of NBOs: 32 35 4 26 20 19 25 46 24 43 Sorting of NBOs: 3 45 23 44 94 2 21 95 6 14 Sorting of NBOs: 56 53 37 48 29 11 34 883 891 933 Sorting of NBOs: 906 925 914 930 888 911 98 880 881 878 Sorting of NBOs: 879 897 896 898 919 904 899 902 922 921 Sorting of NBOs: 903 900 923 920 901 886 936 931 892 934 Sorting of NBOs: 937 915 889 895 894 928 918 917 909 912 Sorting of NBOs: 474 207 526 259 829 767 884 907 926 882 Sorting of NBOs: 924 905 798 935 890 916 893 932 908 885 Sorting of NBOs: 913 927 887 929 910 233 500 642 647 791 Sorting of NBOs: 822 555 422 155 182 742 868 128 863 337 Sorting of NBOs: 689 345 570 397 285 853 858 129 319 637 Sorting of NBOs: 652 106 677 550 840 560 537 322 690 565 Sorting of NBOs: 101 682 716 317 102 662 374 873 105 181 Sorting of NBOs: 657 130 580 715 371 830 513 104 314 799 Sorting of NBOs: 575 99 448 396 320 672 768 395 622 844 Sorting of NBOs: 343 261 272 154 208 348 528 369 449 370 Sorting of NBOs: 807 447 585 741 248 778 311 611 614 667 Sorting of NBOs: 103 476 421 831 309 344 100 527 813 499 Sorting of NBOs: 283 260 714 310 234 216 372 688 719 232 Sorting of NBOs: 740 797 127 766 450 241 475 157 206 420 Sorting of NBOs: 501 809 838 498 346 347 726 376 323 691 Sorting of NBOs: 231 796 765 205 274 687 315 355 191 446 Sorting of NBOs: 179 424 398 524 664 257 743 827 427 623 Sorting of NBOs: 240 588 472 739 659 713 717 134 561 180 Sorting of NBOs: 727 183 153 403 729 286 108 777 349 638 Sorting of NBOs: 683 535 484 473 264 160 566 368 673 394 Sorting of NBOs: 678 312 692 375 324 213 571 457 551 163 Sorting of NBOs: 373 487 137 284 507 875 350 753 612 313 Sorting of NBOs: 342 828 854 859 755 480 751 749 668 478 Sorting of NBOs: 806 453 864 800 432 525 321 625 654 332 Sorting of NBOs: 454 769 599 602 188 258 576 589 586 237 Sorting of NBOs: 696 505 745 423 263 318 377 841 581 782 Sorting of NBOs: 235 615 131 238 502 434 209 593 266 835 Sorting of NBOs: 490 618 161 721 428 401 212 456 530 539 Sorting of NBOs: 587 156 511 111 613 833 598 803 110 159 Sorting of NBOs: 590 504 836 746 459 772 773 218 624 697 Sorting of NBOs: 327 407 351 329 382 621 616 331 138 132 Sorting of NBOs: 187 481 871 506 531 333 239 186 380 451 Sorting of NBOs: 509 592 802 189 869 211 339 771 596 162 Sorting of NBOs: 328 217 316 109 479 619 775 399 805 166 Sorting of NBOs: 404 533 184 269 215 872 433 340 583 669 Sorting of NBOs: 865 639 723 572 563 114 534 112 338 578 Sorting of NBOs: 793 644 824 698 267 660 400 193 557 164 Sorting of NBOs: 876 655 577 649 594 699 431 192 648 823 Sorting of NBOs: 595 552 379 268 426 792 643 133 665 243 Sorting of NBOs: 510 856 591 220 674 556 685 747 582 750 Sorting of NBOs: 861 485 115 288 680 702 107 700 406 874 Sorting of NBOs: 653 720 287 670 675 567 724 455 694 752 Sorting of NBOs: 620 353 118 663 658 430 356 870 185 722 Sorting of NBOs: 330 568 292 167 158 120 352 603 679 165 Sorting of NBOs: 860 122 136 117 617 140 532 452 139 429 Sorting of NBOs: 378 684 855 354 693 405 701 190 553 562 Sorting of NBOs: 774 808 837 676 748 810 461 671 113 573 Sorting of NBOs: 866 834 640 123 289 825 650 645 794 135 Sorting of NBOs: 776 410 558 244 295 695 214 236 781 783 Sorting of NBOs: 503 458 142 273 779 579 877 402 584 341 Sorting of NBOs: 488 515 538 508 656 628 812 265 425 629 Sorting of NBOs: 703 409 600 661 666 460 542 325 718 386 Sorting of NBOs: 296 843 744 601 408 359 540 174 381 681 Sorting of NBOs: 554 641 862 559 857 574 294 845 564 867 Sorting of NBOs: 627 569 646 226 686 795 826 383 384 436 Sorting of NBOs: 435 483 247 725 171 545 223 210 270 482 Sorting of NBOs: 651 168 141 360 730 462 196 363 275 705 Sorting of NBOs: 516 391 245 736 804 124 801 468 707 229 Sorting of NBOs: 477 262 606 770 529 419 493 365 281 847 Sorting of NBOs: 253 757 549 839 364 151 821 219 252 441 Sorting of NBOs: 832 175 438 389 790 760 440 605 494 201 Sorting of NBOs: 143 486 732 548 786 255 632 390 250 706 Sorting of NBOs: 152 544 227 543 636 444 200 203 712 817 Sorting of NBOs: 290 442 358 392 492 177 734 754 439 469 Sorting of NBOs: 546 728 496 242 762 846 819 412 246 282 Sorting of NBOs: 279 784 759 443 222 520 149 388 416 814 Sorting of NBOs: 519 497 471 225 785 361 466 173 816 411 Sorting of NBOs: 815 733 194 256 367 393 607 362 148 387 Sorting of NBOs: 224 467 852 848 738 788 463 764 631 633 Sorting of NBOs: 445 491 204 512 251 178 758 634 278 523 Sorting of NBOs: 144 609 277 735 518 254 230 818 199 202 Sorting of NBOs: 522 470 610 517 608 366 849 495 228 787 Sorting of NBOs: 169 276 708 761 147 711 536 413 850 604 Sorting of NBOs: 630 195 547 521 415 465 710 172 280 116 Sorting of NBOs: 176 851 635 789 414 820 417 150 763 737 Sorting of NBOs: 146 198 326 291 704 302 305 303 308 306 Sorting of NBOs: 304 307 334 335 336 297 301 300 299 293 Sorting of NBOs: 121 125 126 119 709 197 170 145 626 597 Sorting of NBOs: 418 221 780 811 357 385 464 756 541 489 Sorting of NBOs: 514 731 437 249 842 271 298 Reordering of NBOs for storage: 61 73 72 66 67 71 79 69 93 85 Reordering of NBOs for storage: 90 70 68 81 89 92 91 82 83 84 Reordering of NBOs for storage: 87 86 88 78 80 62 74 63 64 65 Reordering of NBOs for storage: 77 75 76 5 7 52 8 13 55 10 Reordering of NBOs for storage: 16 36 58 33 50 31 39 47 28 49 Reordering of NBOs for storage: 30 96 97 27 22 42 1 9 60 18 Reordering of NBOs for storage: 15 41 59 57 38 17 12 54 51 40 Reordering of NBOs for storage: 32 35 4 26 20 19 25 46 24 43 Reordering of NBOs for storage: 3 45 23 44 94 2 21 95 6 14 Reordering of NBOs for storage: 56 53 37 48 29 11 34 883 891 933 Reordering of NBOs for storage: 906 925 914 930 888 911 98 880 881 878 Reordering of NBOs for storage: 879 897 896 898 919 904 899 902 922 921 Reordering of NBOs for storage: 903 900 923 920 901 886 936 931 892 934 Reordering of NBOs for storage: 937 915 889 895 894 928 918 917 909 912 Reordering of NBOs for storage: 884 907 926 882 924 905 935 890 916 893 Reordering of NBOs for storage: 932 908 885 913 927 887 929 910 474 207 Reordering of NBOs for storage: 526 259 829 767 798 233 500 642 647 791 Reordering of NBOs for storage: 822 555 422 155 182 742 868 128 863 337 Reordering of NBOs for storage: 689 345 570 397 285 853 858 129 319 637 Reordering of NBOs for storage: 652 106 677 550 840 560 537 322 690 565 Reordering of NBOs for storage: 101 682 716 317 102 662 374 873 105 181 Reordering of NBOs for storage: 657 130 580 715 371 830 513 104 314 799 Reordering of NBOs for storage: 575 99 448 396 320 672 768 395 622 844 Reordering of NBOs for storage: 343 261 272 154 208 348 528 369 449 370 Reordering of NBOs for storage: 807 447 585 741 248 778 311 611 614 667 Reordering of NBOs for storage: 103 476 421 831 309 344 100 527 813 499 Reordering of NBOs for storage: 283 260 714 310 234 216 372 688 719 232 Reordering of NBOs for storage: 740 797 127 766 450 241 475 157 206 420 Reordering of NBOs for storage: 501 809 838 498 346 347 726 376 323 691 Reordering of NBOs for storage: 231 796 765 205 274 687 315 355 191 446 Reordering of NBOs for storage: 179 424 398 524 664 257 743 827 427 623 Reordering of NBOs for storage: 240 588 472 739 659 713 717 134 561 180 Reordering of NBOs for storage: 727 183 153 403 729 286 108 777 349 638 Reordering of NBOs for storage: 683 535 484 473 264 160 566 368 673 394 Reordering of NBOs for storage: 678 312 692 375 324 213 571 457 551 163 Reordering of NBOs for storage: 373 487 137 284 507 875 350 753 612 313 Reordering of NBOs for storage: 342 828 854 859 755 480 751 749 668 478 Reordering of NBOs for storage: 806 453 864 800 432 525 321 625 654 332 Reordering of NBOs for storage: 454 769 599 602 188 258 576 589 586 237 Reordering of NBOs for storage: 696 505 745 423 263 318 377 841 581 782 Reordering of NBOs for storage: 235 615 131 238 502 434 209 593 266 835 Reordering of NBOs for storage: 490 618 161 721 428 401 212 456 530 539 Reordering of NBOs for storage: 587 156 511 111 613 833 598 803 110 159 Reordering of NBOs for storage: 590 504 836 746 459 772 773 218 624 697 Reordering of NBOs for storage: 327 407 351 329 382 621 616 331 138 132 Reordering of NBOs for storage: 187 481 871 506 531 333 239 186 380 451 Reordering of NBOs for storage: 509 592 802 189 869 211 339 771 596 162 Reordering of NBOs for storage: 328 217 316 109 479 619 775 399 805 166 Reordering of NBOs for storage: 404 533 184 269 215 872 433 340 583 669 Reordering of NBOs for storage: 865 639 723 572 563 114 534 112 338 578 Reordering of NBOs for storage: 793 644 824 698 267 660 400 193 557 164 Reordering of NBOs for storage: 876 655 577 649 594 699 431 192 648 823 Reordering of NBOs for storage: 595 552 379 268 426 792 643 133 665 243 Reordering of NBOs for storage: 510 856 591 220 674 556 685 747 582 750 Reordering of NBOs for storage: 861 485 115 288 680 702 107 700 406 874 Reordering of NBOs for storage: 653 720 287 670 675 567 724 455 694 752 Reordering of NBOs for storage: 620 353 118 663 658 430 356 870 185 722 Reordering of NBOs for storage: 330 568 292 167 158 120 352 603 679 165 Reordering of NBOs for storage: 860 122 136 117 617 140 532 452 139 429 Reordering of NBOs for storage: 378 684 855 354 693 405 701 190 553 562 Reordering of NBOs for storage: 774 808 837 676 748 810 461 671 113 573 Reordering of NBOs for storage: 866 834 640 123 289 825 650 645 794 135 Reordering of NBOs for storage: 776 410 558 244 295 695 214 236 781 783 Reordering of NBOs for storage: 503 458 142 273 779 579 877 402 584 341 Reordering of NBOs for storage: 488 515 538 508 656 628 812 265 425 629 Reordering of NBOs for storage: 703 409 600 661 666 460 542 325 718 386 Reordering of NBOs for storage: 296 843 744 601 408 359 540 174 381 681 Reordering of NBOs for storage: 554 641 862 559 857 574 294 845 564 867 Reordering of NBOs for storage: 627 569 646 226 686 795 826 383 384 436 Reordering of NBOs for storage: 435 483 247 725 171 545 223 210 270 482 Reordering of NBOs for storage: 651 168 141 360 730 462 196 363 275 705 Reordering of NBOs for storage: 516 391 245 736 804 124 801 468 707 229 Reordering of NBOs for storage: 477 262 606 770 529 419 493 365 281 847 Reordering of NBOs for storage: 253 757 549 839 364 151 821 219 252 441 Reordering of NBOs for storage: 832 175 438 389 790 760 440 605 494 201 Reordering of NBOs for storage: 143 486 732 548 786 255 632 390 250 706 Reordering of NBOs for storage: 152 544 227 543 636 444 200 203 712 817 Reordering of NBOs for storage: 290 442 358 392 492 177 734 754 439 469 Reordering of NBOs for storage: 546 728 496 242 762 846 819 412 246 282 Reordering of NBOs for storage: 279 784 759 443 222 520 149 388 416 814 Reordering of NBOs for storage: 519 497 471 225 785 361 466 173 816 411 Reordering of NBOs for storage: 815 733 194 256 367 393 607 362 148 387 Reordering of NBOs for storage: 224 467 852 848 738 788 463 764 631 633 Reordering of NBOs for storage: 445 491 204 512 251 178 758 634 278 523 Reordering of NBOs for storage: 144 609 277 735 518 254 230 818 199 202 Reordering of NBOs for storage: 522 470 610 517 608 366 849 495 228 787 Reordering of NBOs for storage: 169 276 708 761 147 711 536 413 850 604 Reordering of NBOs for storage: 630 195 547 521 415 465 710 172 280 116 Reordering of NBOs for storage: 176 851 635 789 414 820 417 150 763 737 Reordering of NBOs for storage: 146 198 326 291 704 302 305 303 308 306 Reordering of NBOs for storage: 304 307 334 335 336 297 301 300 299 293 Reordering of NBOs for storage: 121 125 126 119 709 197 170 145 626 597 Reordering of NBOs for storage: 418 221 780 811 357 385 464 756 541 489 Reordering of NBOs for storage: 514 731 437 249 842 271 298 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD LP LP BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD LP BD BD LP BD BD BD BD BD BD BD BD BD BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* LP* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Sat Apr 30 21:14:37 2016, MaxMem= 1073741824 cpu: 136.1 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133642. 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 = 261 Leave Link 701 at Sat Apr 30 21:21:13 2016, MaxMem= 1073741824 cpu: 1576.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 30 21:21:13 2016, MaxMem= 1073741824 cpu: 0.1 (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 Sun May 1 01:49:01 2016, MaxMem= 1073741824 cpu: 64208.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.22949594D-01-1.25909449D-01 6.62285933D-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 0.000001658 -0.000000735 -0.000000735 2 6 0.000002933 0.000003091 -0.000001338 3 6 0.000001456 -0.000000433 0.000000077 4 6 0.000000616 0.000000078 -0.000000738 5 6 -0.000000339 -0.000000802 -0.000001084 6 6 0.000001475 -0.000000989 -0.000001009 7 6 0.000001526 -0.000001041 -0.000002047 8 8 -0.000007681 0.000001319 0.000000905 9 14 0.000002825 -0.000000400 -0.000000359 10 1 0.000001502 -0.000001801 -0.000000417 11 6 0.000001466 -0.000000971 0.000001214 12 6 0.000000697 -0.000000116 -0.000000603 13 6 -0.000002289 -0.000000403 0.000001015 14 6 -0.000001162 -0.000000581 -0.000000393 15 6 -0.000002997 0.000000085 -0.000000577 16 6 -0.000002499 -0.000000019 0.000000229 17 6 -0.000000883 -0.000002915 0.000000715 18 6 -0.000002567 -0.000001703 0.000001506 19 1 -0.000002181 -0.000000837 0.000000727 20 1 -0.000000568 0.000000029 -0.000000047 21 1 -0.000002695 -0.000001363 0.000000442 22 1 -0.000000575 -0.000000478 0.000000708 23 1 -0.000001668 -0.000000877 0.000000449 24 1 0.000001678 0.000001218 -0.000001469 25 1 0.000001149 -0.000000550 0.000000168 26 6 0.000001017 -0.000000031 -0.000002154 27 6 0.000002826 0.000000165 -0.000000999 28 1 -0.000000594 -0.000001937 -0.000001463 29 1 0.000000137 0.000000811 -0.000000829 30 1 -0.000000906 0.000000107 -0.000000827 31 1 0.000000732 -0.000000656 -0.000002263 32 1 0.000001073 -0.000000809 -0.000000398 33 1 0.000002361 -0.000002019 -0.000001414 34 1 -0.000000167 -0.000001090 0.000000333 35 1 0.000001637 -0.000000667 -0.000001742 36 1 0.000000834 -0.000000444 -0.000001336 37 1 -0.000000926 -0.000001996 -0.000001766 38 6 -0.000000440 0.000001690 -0.000000898 39 6 -0.000001593 0.000000060 0.000002177 40 6 0.000001458 0.000002240 0.000003602 41 6 0.000001009 0.000001656 0.000000349 42 1 -0.000001711 0.000001589 0.000001169 43 6 -0.000000241 0.000001747 0.000001669 44 1 0.000000517 0.000001097 -0.000000050 45 6 -0.000000091 0.000003769 0.000002231 46 1 -0.000000376 0.000001762 0.000003167 47 1 0.000001306 0.000002006 0.000001621 48 1 0.000000490 0.000002964 0.000002251 49 1 -0.000002149 -0.000000894 0.000001369 50 1 0.000002920 0.000000074 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007681 RMS 0.000001589 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 01:49:02 2016, MaxMem= 1073741824 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 ******** Start new reaction path calculation ******** Current Structure is TS -> form Hessian eigenvectors. Diagonalizing Hessian. Supplied step size of 0.2000 bohr. Integration on MW PES will use step size of 0.3715 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 Sun May 1 01:49:03 2016, MaxMem= 1073741824 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 0.389615 1.678589 -0.117652 2 6 0 1.869093 0.751917 0.416720 3 6 0 2.161302 0.584283 1.766143 4 6 0 2.649185 0.100060 -0.532963 5 6 0 3.238028 -0.196654 2.160591 6 6 0 3.707535 -0.706686 -0.139879 7 6 0 4.009433 -0.847722 1.207508 8 8 0 -0.414881 0.888881 -1.352153 9 14 0 -1.220747 -0.557978 -1.326079 10 1 0 -0.469729 0.943031 0.798540 11 6 0 1.188352 2.822954 -1.433252 12 6 0 0.123412 3.169714 0.977008 13 6 0 -0.111174 -1.935163 -0.732552 14 6 0 0.525526 -2.764951 -1.657559 15 6 0 0.185992 -2.108680 0.623273 16 6 0 1.435951 -3.731269 -1.248137 17 6 0 1.097509 -3.067325 1.037658 18 6 0 1.725189 -3.878838 0.100132 19 1 0 0.311734 -2.654906 -2.715528 20 1 0 -0.291499 -1.475740 1.364614 21 1 0 1.919584 -4.365809 -1.980305 22 1 0 1.324820 -3.178824 2.090434 23 1 0 2.439415 -4.626175 0.422982 24 1 0 -0.950469 3.380901 0.911340 25 1 0 0.313629 2.871867 2.009181 26 6 0 0.865145 4.263143 -1.055604 27 6 0 0.941278 4.340017 0.471664 28 1 0 4.838987 -1.471688 1.515068 29 1 0 1.536720 1.051278 2.519191 30 1 0 2.414954 0.206398 -1.586660 31 1 0 1.541190 4.976461 -1.529428 32 1 0 -0.150532 4.518442 -1.375299 33 1 0 1.982302 4.232331 0.790360 34 1 0 2.270308 2.676270 -1.375012 35 1 0 0.868701 2.566586 -2.439852 36 1 0 3.466260 -0.308398 3.213117 37 1 0 4.293913 -1.227582 -0.886106 38 6 0 -2.757306 -0.426270 -0.272213 39 6 0 -3.328008 -1.554433 0.320414 40 6 0 -3.390576 0.805740 -0.089439 41 6 0 -4.492614 -1.457057 1.070710 42 1 0 -2.853810 -2.523258 0.203278 43 6 0 -4.553874 0.909436 0.658846 44 1 0 -2.966540 1.699072 -0.536336 45 6 0 -5.106498 -0.224407 1.240324 46 1 0 -4.919000 -2.342442 1.525416 47 1 0 -5.030340 1.872885 0.790428 48 1 0 -6.013726 -0.145713 1.826115 49 1 0 -1.566148 -0.831343 -2.736379 50 1 0 0.577356 5.296190 0.850736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825686 0.000000 3 C 2.808036 1.390838 0.000000 4 C 2.787453 1.391172 2.399665 0.000000 5 C 4.101267 2.411401 1.387368 2.773087 0.000000 6 C 4.086395 2.411886 2.773149 1.387609 2.402651 7 C 4.608837 2.786619 2.403810 2.403707 1.388281 8 O 1.671778 2.892094 4.056263 3.268304 5.182808 9 Si 3.009284 3.781572 4.722802 4.004800 5.671693 10 H 1.455653 2.377478 2.826178 3.494442 4.111146 11 C 1.917904 2.859195 4.024228 3.218494 5.122003 12 C 1.868850 3.034315 3.385289 4.252331 4.736469 13 C 3.699742 3.530252 4.213696 3.435339 4.754981 14 C 4.704766 4.298391 5.061113 3.739376 5.341543 15 C 3.864432 3.325433 3.529880 3.504673 3.915879 16 C 5.624889 4.801908 5.313757 4.081972 5.230718 17 C 4.935540 3.945570 3.872544 3.860944 3.752806 18 C 5.719806 4.643794 4.783852 4.133547 4.482482 19 H 5.053138 4.882908 5.830835 4.221032 6.195381 20 H 3.551171 3.244860 3.228181 3.838173 3.837604 21 H 6.507306 5.651495 6.212706 4.750906 6.022222 22 H 5.417077 4.306771 3.868572 4.403095 3.543815 23 H 6.651618 5.408251 5.387978 4.826504 4.824699 24 H 2.398440 3.886661 4.270232 5.080102 5.648277 25 H 2.439899 3.074019 2.950594 4.427215 4.241563 26 C 2.790305 3.937557 4.814176 4.559299 5.988679 27 C 2.781156 3.706525 4.155680 4.680113 5.358071 28 H 5.690952 3.869245 3.385270 3.385271 2.146038 29 H 2.943181 2.149529 1.084098 3.384973 2.140182 30 H 2.902986 2.146878 3.383552 1.084642 3.857692 31 H 3.767651 4.662808 5.525989 5.099007 6.576976 32 H 3.152491 4.634321 5.539932 5.298117 6.798308 33 H 3.143683 3.502243 3.780536 4.389941 4.803155 34 H 2.472514 2.659776 3.775599 2.736686 4.657324 35 H 2.531930 3.528996 4.826048 3.590278 5.866283 36 H 4.950544 3.390435 2.143252 3.855848 1.082768 37 H 4.927464 3.390505 3.855556 2.143006 3.385272 38 C 3.789120 4.823518 5.419301 5.438305 6.474202 39 C 4.946215 5.686684 6.066033 6.260386 6.952887 40 C 3.879756 5.284242 5.857950 6.097000 7.071479 41 C 5.922891 6.765988 6.994663 7.483427 7.908179 42 H 5.317736 5.751360 6.103336 6.140587 6.808425 43 C 5.062868 6.429459 6.813620 7.345717 8.012017 44 H 3.382232 5.018841 5.730527 5.838941 7.025942 45 C 5.972667 7.091573 7.331533 7.962440 8.395164 46 H 6.859282 7.542047 7.665139 8.214631 8.458425 47 H 5.498934 6.999886 7.371040 7.991832 8.632859 48 H 6.936070 8.057975 8.207775 8.981741 9.257938 49 H 4.120982 4.924391 6.014199 4.846812 6.889358 50 H 3.749675 4.744194 5.054594 5.762540 6.242294 6 7 8 9 10 6 C 0.000000 7 C 1.387979 0.000000 8 O 4.583640 5.398352 0.000000 9 Si 5.071208 5.818746 1.656352 0.000000 10 H 4.588216 4.841172 2.152074 2.707593 0.000000 11 C 4.525202 5.329725 2.513478 4.152824 3.356224 12 C 5.396281 5.594112 3.304080 4.583302 2.311230 13 C 4.054991 4.682495 2.907124 1.865494 3.279757 14 C 4.082278 4.901223 3.785251 2.833739 4.557640 15 C 3.866426 4.068175 3.639880 2.860693 3.126280 16 C 3.941628 4.579066 4.978171 4.139312 5.446980 17 C 3.710991 3.665350 4.863136 4.154322 4.312351 18 C 3.748313 3.953696 5.424036 4.662695 5.343768 19 H 4.686257 5.685869 3.865901 2.945535 5.089648 20 H 4.341338 4.349380 3.603814 2.990922 2.490513 21 H 4.469130 5.187153 5.784122 4.978883 6.450936 22 H 4.094276 3.663433 5.605729 5.002131 4.677509 23 H 4.157805 4.166191 6.458634 5.745105 6.294460 24 H 6.285732 6.524538 3.408873 4.538046 2.487377 25 H 5.379879 5.304432 3.970079 5.024152 2.408259 26 C 5.798011 6.413202 3.621056 5.259972 4.030246 27 C 5.787519 6.071876 4.132290 5.647707 3.692873 28 H 2.145755 1.082629 6.434001 6.754803 5.875946 29 H 3.856621 3.382459 4.338482 4.997943 2.645410 30 H 2.144216 3.385396 2.920401 3.724312 3.814866 31 H 6.238754 6.892325 4.534970 6.188672 5.072651 32 H 6.611573 7.264428 3.639248 5.188238 4.196550 33 H 5.313724 5.485455 4.638481 6.138884 4.102685 34 H 3.877572 4.702392 3.225759 4.759224 3.903364 35 H 4.905422 5.901265 2.375997 3.920354 3.861930 36 H 3.385178 2.146713 6.110517 6.529520 4.784168 37 H 1.082602 2.146728 5.183566 5.572560 5.499262 38 C 6.472273 6.939449 2.895315 1.867885 2.873066 39 C 7.101366 7.424582 4.153742 2.853841 3.825662 40 C 7.257627 7.692603 3.233593 2.845551 3.055929 41 C 8.322922 8.524953 5.291654 4.154282 4.692346 42 H 6.816813 7.135825 4.473302 2.977945 4.248922 43 C 8.455808 8.758931 4.601717 4.147645 4.086672 44 H 7.105500 7.628326 2.798738 2.960703 2.930454 45 C 8.934469 9.137275 5.474634 4.668699 4.801845 46 H 8.936778 9.058265 6.245714 4.999241 5.578413 47 H 9.158063 9.449506 5.182796 4.990159 4.654446 48 H 9.933918 10.066737 6.520646 5.751428 5.742575 49 H 5.879548 6.829467 2.490115 1.477490 4.104411 50 H 6.842065 7.046566 5.026094 6.499460 4.477623 11 12 13 14 15 11 C 0.000000 12 C 2.657761 0.000000 13 C 4.981910 5.388636 0.000000 14 C 5.631548 6.505604 1.396270 0.000000 15 C 5.436454 5.290603 1.398813 2.397533 0.000000 16 C 6.561510 7.368690 2.425989 1.389342 2.774413 17 C 6.388195 6.312939 2.424118 2.771784 1.386210 18 C 6.895902 7.281255 2.800618 2.401960 2.403386 19 H 5.693825 6.899021 2.151529 1.084950 3.385523 20 H 5.338238 4.680025 2.154459 3.385723 1.085448 21 H 7.246536 8.291926 3.404248 2.147163 3.857277 22 H 6.961058 6.556450 3.402650 3.854557 2.143526 23 H 7.778193 8.151485 3.883595 3.384638 3.384644 24 H 3.222262 1.096418 5.627374 6.822704 5.613379 25 H 3.552166 1.090999 5.550234 6.727823 5.171352 26 C 1.523557 2.424307 6.283037 7.061996 6.624198 27 C 2.447700 1.514558 6.475777 7.428796 6.494547 28 H 6.361107 6.638431 5.456253 5.508542 4.780316 29 H 4.345343 2.977170 4.712560 5.747292 3.924832 30 H 2.893864 4.539251 3.420103 3.521914 3.900213 31 H 2.184339 3.399507 7.150934 7.808806 7.527941 32 H 2.161169 2.725337 6.485653 7.320146 6.930099 33 H 2.749755 2.149294 6.688788 7.554897 6.592653 34 H 1.093405 3.222521 5.229677 5.721100 5.588672 35 H 1.086805 3.548823 4.913325 5.399540 5.630890 36 H 6.048386 5.317150 5.568905 6.197261 4.550655 37 H 5.133295 6.340385 4.464195 4.142389 4.464255 38 C 5.241535 4.773907 3.080696 4.262112 3.506480 39 C 6.529500 5.887358 3.406129 4.497494 3.570309 40 C 5.180885 4.367356 4.322109 5.526725 4.668366 41 C 7.540670 6.536321 4.762075 5.859673 4.744910 42 H 6.899224 6.470892 2.956973 3.865364 3.096558 43 C 6.404029 5.204526 5.455760 6.683349 5.619307 44 H 4.396669 3.741765 4.625936 5.777471 5.077611 45 C 7.487293 6.240301 5.636683 6.824352 5.651698 46 H 8.528469 7.490697 5.327240 6.320814 5.189359 47 H 6.672295 5.317682 6.404600 7.640013 6.564367 48 H 8.444310 7.026912 6.677502 7.858638 6.613363 49 H 4.758077 5.714220 2.711216 3.045947 3.998605 50 H 3.421523 2.178052 7.434604 8.442525 7.418693 16 17 18 19 20 16 C 0.000000 17 C 2.404210 0.000000 18 C 1.386818 1.389781 0.000000 19 H 2.139079 3.856675 3.379912 0.000000 20 H 3.859788 2.137612 3.382429 4.289742 0.000000 21 H 1.082871 3.386734 2.145494 2.460269 4.942658 22 H 3.385795 1.082793 2.147468 4.939444 2.457601 23 H 2.144863 2.146754 1.082989 4.273544 4.274320 24 H 7.806491 6.766815 7.779525 7.153901 4.922058 25 H 7.447895 6.068965 7.156045 7.271046 4.436590 26 C 8.017076 7.627024 8.268449 7.135896 6.334828 27 C 8.267290 7.430578 8.264510 7.712554 6.011666 28 H 4.931700 4.095441 4.182362 6.308246 5.132693 29 H 6.088980 4.398948 5.494853 6.529831 3.325847 30 H 4.071642 4.397724 4.473275 3.726251 4.343327 31 H 8.712908 8.455133 9.005866 7.820241 7.305143 32 H 8.401835 8.057533 8.729807 7.312101 6.592208 33 H 8.238501 7.357242 8.144543 7.906712 6.171063 34 H 6.462879 6.339189 6.741115 5.835618 5.595318 35 H 6.434666 6.624680 6.980585 5.258345 5.671015 36 H 5.978377 4.237367 5.046785 7.113787 4.347459 37 H 3.816734 4.159630 3.821016 4.608882 5.114032 38 C 5.427601 4.852889 5.670240 4.511720 3.140190 39 C 5.467566 4.731646 5.566523 4.865769 3.211998 40 C 6.724760 6.034392 6.939182 5.707847 4.113842 41 C 6.759954 5.817519 6.743005 6.233154 4.211425 42 H 4.686998 4.074938 4.776554 4.307834 3.001905 43 C 7.813497 6.920712 7.916208 6.911228 4.935080 44 H 7.026891 6.458521 7.316454 5.869676 4.566058 45 C 7.829059 6.827368 7.831146 7.135358 4.976494 46 H 7.071551 6.079616 6.966864 6.741203 4.710710 47 H 8.796318 7.875108 8.899213 7.831371 5.830917 48 H 8.820710 7.728333 8.763905 8.181321 5.892863 49 H 4.431369 5.132060 5.307157 2.617682 4.342593 50 H 9.307925 8.381759 9.276964 8.718299 6.846752 21 22 23 24 25 21 H 0.000000 22 H 4.281774 0.000000 23 H 2.472610 2.473367 0.000000 24 H 8.752733 7.042528 8.708793 0.000000 25 H 8.418969 6.135143 7.953341 1.749947 0.000000 26 C 8.742180 8.092696 9.147924 2.818452 3.410679 27 C 9.097288 7.700682 9.090621 2.166085 2.216612 28 H 5.395969 3.949016 4.111129 7.578252 6.292018 29 H 7.052438 4.257053 6.119022 3.768081 2.251800 30 H 4.615780 5.115579 5.233834 5.257713 4.944731 31 H 9.360795 8.925183 9.840190 3.835560 4.296275 32 H 9.142282 8.569474 9.672935 2.676306 3.792277 33 H 9.033745 7.552993 8.877897 3.056258 2.474037 34 H 7.076741 6.869163 7.522439 4.012145 3.914028 35 H 7.026638 7.330844 7.899289 3.899099 4.493907 36 H 6.769521 3.753069 5.242372 6.198113 4.637093 37 H 4.084505 4.634938 4.086968 7.209194 6.405532 38 C 6.349082 5.460990 6.717768 4.377215 5.051050 39 C 6.382347 5.236452 6.535234 5.509937 5.975415 40 C 7.649712 6.547027 7.984803 3.686073 4.732253 41 C 7.673709 6.151981 7.649568 5.998169 6.536076 42 H 5.563121 4.631639 5.699892 6.243649 6.511630 43 C 8.757795 7.302216 8.922147 4.376805 5.419145 44 H 7.920988 7.007822 8.375763 2.998142 4.314466 45 C 8.768665 7.128332 8.774076 5.511720 6.289343 46 H 7.946717 6.324877 7.783127 6.991637 7.402936 47 H 9.741648 8.221791 9.908080 4.351331 5.571475 48 H 9.758865 7.945054 9.669484 6.237819 7.012469 49 H 5.021397 6.096433 6.358211 5.606060 6.306161 50 H 10.157293 8.597757 10.104631 2.450766 2.699794 26 27 28 29 30 26 C 0.000000 27 C 1.531096 0.000000 28 H 7.435594 7.075079 0.000000 29 H 4.852448 3.919531 4.275347 0.000000 30 H 4.375055 4.847188 4.279325 4.282888 0.000000 31 H 1.091040 2.183878 7.856402 5.639007 4.849767 32 H 1.094981 2.152942 8.314517 5.480429 5.021963 33 H 2.157910 1.094026 6.420412 3.647807 4.695269 34 H 2.143518 2.818614 5.670647 4.282939 2.483140 35 H 2.189625 3.409876 6.907403 5.228242 2.947765 36 H 6.773977 5.958092 2.474064 2.460361 4.940457 37 H 6.475588 6.639418 2.474334 4.938762 2.465271 38 C 5.977160 6.078682 7.873433 5.330455 5.374041 39 C 7.302064 7.279713 8.254323 5.940533 6.302306 40 C 5.567609 5.618800 8.688316 5.580635 6.025368 41 C 8.120806 7.968194 9.342187 6.689000 7.585723 42 H 7.840321 7.847246 7.874371 6.116986 6.197965 43 C 6.599429 6.480789 9.727729 6.369956 7.355347 44 H 4.639602 4.823039 8.671115 5.480442 5.682582 45 C 7.814724 7.615800 10.027156 6.884419 8.046718 46 H 9.151598 8.950336 9.796766 7.360792 8.364716 47 H 6.624041 6.469048 10.445807 6.840317 7.991253 48 H 8.663785 8.386202 10.937839 7.676091 9.100201 49 H 5.889820 6.581922 7.714311 6.386946 4.271760 50 H 2.187268 1.091055 8.025398 4.660836 5.934951 31 32 33 34 35 31 H 0.000000 32 H 1.759393 0.000000 33 H 2.475828 3.053018 0.000000 34 H 2.417919 3.042049 2.681998 0.000000 35 H 2.662445 2.445782 3.801195 1.763637 0.000000 36 H 7.357130 7.578465 5.356315 5.602631 6.853386 37 H 6.817734 7.280742 6.161554 4.424260 5.342464 38 C 7.017632 5.697565 6.730194 6.009894 5.177236 39 C 8.353656 7.060567 7.868092 7.219034 6.497247 40 C 6.617462 5.092689 6.432993 6.098950 5.173631 41 C 9.195525 7.780953 8.623937 8.294761 7.566865 42 H 8.863638 7.706176 8.328903 7.468780 6.837377 43 C 7.647159 6.045833 7.333521 7.336739 6.461609 44 H 5.661020 4.072175 5.715642 5.392854 4.368641 45 C 8.883260 7.341505 8.385468 8.346926 7.552240 46 H 10.229001 8.844443 9.560121 9.235047 8.562673 47 H 7.628822 5.958345 7.398928 7.657285 6.761258 48 H 9.724869 8.147418 9.174776 9.318584 8.539486 49 H 6.696482 5.698834 7.118299 5.373552 4.190744 50 H 2.587737 2.467782 1.763324 3.831973 4.285276 36 37 38 39 40 36 H 0.000000 37 H 4.281768 0.000000 38 C 7.134016 7.123107 0.000000 39 C 7.488819 7.723742 1.396301 0.000000 40 C 7.691838 7.988770 1.397242 2.396311 0.000000 41 C 8.321839 9.004713 2.424306 1.388789 2.771404 42 H 7.342208 7.345439 2.152385 1.084991 3.384675 43 C 8.504703 9.232392 2.424590 2.772712 1.387063 44 H 7.711631 7.835932 2.151888 3.383781 1.085158 45 C 8.797224 9.689984 2.801289 2.403795 2.402886 46 H 8.791942 9.588332 3.402367 2.145750 3.854203 47 H 9.100529 9.968218 3.403234 3.855561 2.145178 48 H 9.582294 10.713263 3.884065 3.385957 3.384600 49 H 7.809936 6.157990 2.766777 3.601526 3.607613 50 H 6.733351 7.706427 6.717703 7.903426 6.065687 41 42 43 44 45 41 C 0.000000 42 H 2.138901 0.000000 43 C 2.402847 3.857608 0.000000 44 H 3.856508 4.288101 2.138133 0.000000 45 C 1.387461 3.381535 1.388924 3.381673 0.000000 46 H 1.082806 2.458811 3.385110 4.939308 2.145345 47 H 3.384704 4.940455 1.082852 2.459631 2.146355 48 H 2.145703 4.274504 2.146397 4.274312 1.082777 49 H 4.842483 3.627979 4.846067 3.633771 5.358788 50 H 8.447446 8.563636 6.753515 5.236643 7.933156 46 47 48 49 50 46 H 0.000000 47 H 4.280372 0.000000 48 H 2.472745 2.472737 0.000000 49 H 5.629203 5.634877 6.408383 0.000000 50 H 9.434714 6.570306 8.602792 7.416783 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331128 0.1923532 0.1288587 Leave Link 202 at Sun May 1 01:49:04 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.8184990084 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= 50 NActive= 50 NUniq= 50 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= -0.0044321771 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.8140668314 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3812 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.49D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 242 GePol: Fraction of low-weight points (<1% of avg) = 6.35% GePol: Cavity surface area = 410.072 Ang**2 GePol: Cavity volume = 526.905 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095400870 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.8045267444 Hartrees. Leave Link 301 at Sun May 1 01:49:04 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133636. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.86D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 01:49:10 2016, MaxMem= 1073741824 cpu: 19.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 01:49:10 2016, MaxMem= 1073741824 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.021626 0.045830 0.018110 Rot= 1.000000 0.000023 0.000031 -0.000041 Ang= 0.01 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= -1558.86073140134 Leave Link 401 at Sun May 1 01:49:36 2016, MaxMem= 1073741824 cpu: 100.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43594032. Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 3404. Iteration 1 A*A^-1 deviation from orthogonality is 7.67D-15 for 3100 824. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 3404. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-14 for 3107 3092. E= -1556.00950529309 DIIS: error= 3.80D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.00950529309 IErMin= 1 ErrMin= 3.80D-02 ErrMax= 3.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D+00 BMatP= 4.76D+00 IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.05D-02 MaxDP=1.17D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 5.00D-03 CP: 2.44D-01 E= -1558.64035527208 Delta-E= -2.630849978988 Rises=F Damp=F DIIS: error= 2.41D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1558.64035527208 IErMin= 2 ErrMin= 2.41D-02 ErrMax= 2.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-01 BMatP= 4.76D+00 IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01 Coeff-Com: 0.138D+00 0.862D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.104D+00 0.896D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=2.09D-03 MaxDP=1.05D-01 DE=-2.63D+00 OVMax= 1.65D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-03 CP: 2.38D-01 9.18D-01 E= -1558.86258545045 Delta-E= -0.222230178378 Rises=F Damp=F DIIS: error= 1.56D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1558.86258545045 IErMin= 3 ErrMin= 1.56D-02 ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-01 BMatP= 9.51D-01 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 Coeff-Com: 0.276D-01 0.431D+00 0.542D+00 Coeff-En: 0.000D+00 0.408D+00 0.592D+00 Coeff: 0.233D-01 0.427D+00 0.549D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=1.06D-01 DE=-2.22D-01 OVMax= 9.29D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.68D-04 CP: 2.35D-01 9.18D-01 6.44D-01 E= -1559.42473339208 Delta-E= -0.562147941625 Rises=F Damp=F DIIS: error= 4.33D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.42473339208 IErMin= 4 ErrMin= 4.33D-03 ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 6.50D-01 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02 Coeff-Com: -0.624D-02 0.103D+00 0.212D+00 0.691D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.597D-02 0.989D-01 0.203D+00 0.704D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=2.27D-02 DE=-5.62D-01 OVMax= 2.92D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-04 CP: 2.35D-01 9.18D-01 6.87D-01 9.31D-01 E= -1559.44215921371 Delta-E= -0.017425821636 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44215921371 IErMin= 5 ErrMin= 1.60D-03 ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-03 BMatP= 2.84D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: -0.292D-03 0.988D-02 0.542D-01 0.337D+00 0.599D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.465D-01 0.954D+00 Coeff: -0.287D-03 0.973D-02 0.533D-01 0.332D+00 0.605D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=8.37D-05 MaxDP=6.18D-03 DE=-1.74D-02 OVMax= 1.01D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 6.78D-05 CP: 2.35D-01 9.17D-01 6.83D-01 9.65D-01 8.35D-01 E= -1559.44537922782 Delta-E= -0.003220014105 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44537922782 IErMin= 6 ErrMin= 3.18D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 4.24D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: -0.100D-03-0.264D-02 0.592D-02 0.722D-01 0.245D+00 0.680D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.997D-04-0.263D-02 0.590D-02 0.720D-01 0.244D+00 0.681D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=1.10D-03 DE=-3.22D-03 OVMax= 2.89D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 2.35D-01 9.17D-01 6.84D-01 9.72D-01 8.94D-01 CP: 9.30D-01 E= -1559.44556326177 Delta-E= -0.000184033955 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44556326177 IErMin= 7 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 2.05D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.873D-04-0.143D-02 0.135D-03 0.155D-01 0.786D-01 0.291D+00 Coeff-Com: 0.617D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.872D-04-0.143D-02 0.135D-03 0.155D-01 0.785D-01 0.290D+00 Coeff: 0.617D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=6.21D-06 MaxDP=2.70D-04 DE=-1.84D-04 OVMax= 1.43D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.67D-06 CP: 2.35D-01 9.17D-01 6.84D-01 9.72D-01 9.01D-01 CP: 9.58D-01 9.86D-01 E= -1559.44557716606 Delta-E= -0.000013904291 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44557716606 IErMin= 8 ErrMin= 7.21D-05 ErrMax= 7.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-06 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-06-0.125D-03-0.127D-02-0.855D-02-0.161D-01-0.993D-02 Coeff-Com: 0.304D+00 0.732D+00 Coeff: 0.201D-06-0.125D-03-0.127D-02-0.855D-02-0.161D-01-0.993D-02 Coeff: 0.304D+00 0.732D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=1.56D-04 DE=-1.39D-05 OVMax= 8.00D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 2.35D-01 9.17D-01 6.84D-01 9.73D-01 9.07D-01 CP: 9.74D-01 1.06D+00 8.73D-01 E= -1559.44558132429 Delta-E= -0.000004158221 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44558132429 IErMin= 9 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-05 0.956D-04-0.450D-03-0.442D-02-0.133D-01-0.304D-01 Coeff-Com: 0.357D-01 0.236D+00 0.777D+00 Coeff: -0.414D-05 0.956D-04-0.450D-03-0.442D-02-0.133D-01-0.304D-01 Coeff: 0.357D-01 0.236D+00 0.777D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=4.91D-05 DE=-4.16D-06 OVMax= 3.07D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.81D-07 CP: 2.35D-01 9.17D-01 6.84D-01 9.73D-01 9.07D-01 CP: 9.77D-01 1.07D+00 1.02D+00 1.07D+00 E= -1559.44558184788 Delta-E= -0.000000523598 Rises=F Damp=F DIIS: error= 8.75D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44558184788 IErMin=10 ErrMin= 8.75D-06 ErrMax= 8.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-05 0.643D-04 0.113D-03 0.215D-03-0.167D-02-0.990D-02 Coeff-Com: -0.555D-01-0.751D-01 0.306D+00 0.835D+00 Coeff: -0.317D-05 0.643D-04 0.113D-03 0.215D-03-0.167D-02-0.990D-02 Coeff: -0.555D-01-0.751D-01 0.306D+00 0.835D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=6.15D-07 MaxDP=2.48D-05 DE=-5.24D-07 OVMax= 1.95D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.19D-07 CP: 2.35D-01 9.17D-01 6.84D-01 9.72D-01 9.07D-01 CP: 9.77D-01 1.07D+00 1.04D+00 1.20D+00 1.15D+00 E= -1559.44558198068 Delta-E= -0.000000132799 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1559.44558198068 IErMin=11 ErrMin= 2.82D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-09 BMatP= 4.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-05 0.151D-04 0.111D-03 0.709D-03 0.114D-02-0.448D-03 Coeff-Com: -0.285D-01-0.637D-01 0.224D-01 0.352D+00 0.717D+00 Coeff: -0.111D-05 0.151D-04 0.111D-03 0.709D-03 0.114D-02-0.448D-03 Coeff: -0.285D-01-0.637D-01 0.224D-01 0.352D+00 0.717D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=8.74D-06 DE=-1.33D-07 OVMax= 6.06D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 2.35D-01 9.17D-01 6.84D-01 9.72D-01 9.07D-01 CP: 9.77D-01 1.07D+00 1.04D+00 1.22D+00 1.26D+00 CP: 1.15D+00 E= -1559.44558199479 Delta-E= -0.000000014105 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1559.44558199479 IErMin=12 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 7.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-06-0.563D-06 0.313D-04 0.261D-03 0.655D-03 0.781D-03 Coeff-Com: -0.514D-02-0.163D-01-0.292D-01 0.417D-01 0.304D+00 0.703D+00 Coeff: -0.841D-06-0.563D-06 0.313D-04 0.261D-03 0.655D-03 0.781D-03 Coeff: -0.514D-02-0.163D-01-0.292D-01 0.417D-01 0.304D+00 0.703D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=2.94D-06 DE=-1.41D-08 OVMax= 1.72D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 2.35D-01 9.17D-01 6.84D-01 9.72D-01 9.07D-01 CP: 9.76D-01 1.07D+00 1.04D+00 1.22D+00 1.28D+00 CP: 1.26D+00 9.88D-01 E= -1559.44558199606 Delta-E= -0.000000001271 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1559.44558199606 IErMin=13 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-07-0.229D-05-0.387D-05-0.328D-05 0.844D-04 0.346D-03 Coeff-Com: 0.235D-02 0.363D-02-0.156D-01-0.374D-01 0.133D-01 0.285D+00 Coeff-Com: 0.748D+00 Coeff: -0.478D-07-0.229D-05-0.387D-05-0.328D-05 0.844D-04 0.346D-03 Coeff: 0.235D-02 0.363D-02-0.156D-01-0.374D-01 0.133D-01 0.285D+00 Coeff: 0.748D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=1.12D-06 DE=-1.27D-09 OVMax= 4.38D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 2.35D-01 9.17D-01 6.84D-01 9.72D-01 9.07D-01 CP: 9.76D-01 1.07D+00 1.04D+00 1.22D+00 1.28D+00 CP: 1.29D+00 1.06D+00 1.05D+00 E= -1559.44558199640 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 5.57D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1559.44558199640 IErMin=14 ErrMin= 5.57D-08 ErrMax= 5.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-12 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-07-0.603D-06-0.284D-05-0.156D-04-0.128D-04 0.772D-04 Coeff-Com: 0.110D-02 0.214D-02-0.319D-02-0.148D-01-0.163D-01 0.518D-01 Coeff-Com: 0.258D+00 0.721D+00 Coeff: 0.112D-07-0.603D-06-0.284D-05-0.156D-04-0.128D-04 0.772D-04 Coeff: 0.110D-02 0.214D-02-0.319D-02-0.148D-01-0.163D-01 0.518D-01 Coeff: 0.258D+00 0.721D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=2.68D-07 DE=-3.37D-10 OVMax= 9.53D-07 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44558200 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0037 KE= 1.553642242428D+03 PE=-8.765692249693D+03 EE= 3.098799898524D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.99 (included in total energy above) Leave Link 502 at Sun May 1 04:02:13 2016, MaxMem= 1073741824 cpu: 31794.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 04:02:14 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.41472517D+02 Leave Link 801 at Sun May 1 04:02:14 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 04:02:14 2016, MaxMem= 1073741824 cpu: 0.1 (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 Sun May 1 04:02:15 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 04:02:15 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 04:02:16 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133636. 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 = 260 Leave Link 701 at Sun May 1 04:03:15 2016, MaxMem= 1073741824 cpu: 235.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 04:03:15 2016, MaxMem= 1073741824 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 Sun May 1 04:23:35 2016, MaxMem= 1073741824 cpu: 4874.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.17337329D-01-1.31347768D-01 6.62235902D-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 0.000041099 -0.000012143 0.000009566 2 6 0.000022375 -0.000013092 0.000003708 3 6 0.000004911 -0.000016150 0.000001375 4 6 0.000023805 -0.000001962 0.000003565 5 6 0.000010749 -0.000015848 0.000005494 6 6 0.000021275 -0.000004492 0.000008900 7 6 0.000010872 -0.000007132 0.000004964 8 8 -0.000007128 0.000032083 0.000024950 9 14 -0.000003202 0.000034088 0.000005866 10 1 0.000001582 0.000014757 -0.000021434 11 6 0.000116047 0.000046240 -0.000069371 12 6 -0.000033006 0.000001636 -0.000018104 13 6 -0.000004713 0.000010496 0.000003741 14 6 -0.000002684 0.000016844 -0.000004423 15 6 -0.000003468 0.000001328 -0.000005034 16 6 -0.000003788 0.000014383 -0.000008238 17 6 -0.000003670 -0.000000144 -0.000007695 18 6 -0.000006442 0.000006899 -0.000012264 19 1 -0.000001951 0.000001058 0.000002073 20 1 -0.000000826 -0.000001455 -0.000001101 21 1 -0.000003479 0.000001142 0.000000628 22 1 -0.000001149 -0.000000804 -0.000002543 23 1 -0.000002787 0.000000342 -0.000001368 24 1 0.000052008 -0.000009063 0.000005341 25 1 -0.000006578 0.000008459 -0.000012446 26 6 -0.000048495 -0.000077529 -0.000082014 27 6 -0.000031035 0.000012468 -0.000017990 28 1 -0.000000248 -0.000002482 -0.000000819 29 1 0.000006330 -0.000006236 -0.000007153 30 1 0.000002326 -0.000000107 0.000010486 31 1 -0.000029352 -0.000037004 -0.000004456 32 1 0.000126774 -0.000054926 0.000031774 33 1 -0.000085657 0.000013271 -0.000037776 34 1 -0.000220599 0.000038556 -0.000002545 35 1 0.000073568 0.000062504 0.000175784 36 1 0.000000948 -0.000001738 -0.000003758 37 1 0.000000038 -0.000001104 0.000001464 38 6 -0.000005261 0.000007996 0.000007011 39 6 -0.000004336 0.000005214 0.000003188 40 6 -0.000008748 0.000005482 0.000013840 41 6 -0.000004967 0.000001307 0.000002879 42 1 -0.000002433 0.000002905 0.000001075 43 6 -0.000005728 0.000001960 0.000012952 44 1 -0.000002271 -0.000003423 -0.000001394 45 6 -0.000002164 0.000002801 0.000008344 46 1 -0.000000214 0.000002436 0.000002587 47 1 0.000001252 0.000001039 0.000002682 48 1 0.000000337 0.000002696 0.000002903 49 1 -0.000003495 -0.000001408 0.000001818 50 1 0.000023579 -0.000082144 -0.000037030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220599 RMS 0.000034865 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 04:23:35 2016, MaxMem= 1073741824 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 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 0.389615 1.678589 -0.117652 2 6 1.869093 0.751917 0.416720 3 6 2.161302 0.584283 1.766143 4 6 2.649185 0.100060 -0.532963 5 6 3.238028 -0.196654 2.160591 6 6 3.707535 -0.706686 -0.139879 7 6 4.009433 -0.847722 1.207508 8 8 -0.414881 0.888881 -1.352153 9 14 -1.220747 -0.557978 -1.326079 10 1 -0.469729 0.943031 0.798540 11 6 1.188352 2.822954 -1.433252 12 6 0.123412 3.169714 0.977008 13 6 -0.111174 -1.935163 -0.732552 14 6 0.525526 -2.764951 -1.657559 15 6 0.185992 -2.108680 0.623273 16 6 1.435951 -3.731269 -1.248137 17 6 1.097509 -3.067325 1.037658 18 6 1.725189 -3.878838 0.100132 19 1 0.311734 -2.654906 -2.715528 20 1 -0.291499 -1.475740 1.364614 21 1 1.919584 -4.365809 -1.980305 22 1 1.324820 -3.178824 2.090434 23 1 2.439415 -4.626175 0.422982 24 1 -0.950469 3.380901 0.911340 25 1 0.313629 2.871867 2.009181 26 6 0.865145 4.263143 -1.055604 27 6 0.941278 4.340017 0.471664 28 1 4.838987 -1.471688 1.515068 29 1 1.536720 1.051278 2.519191 30 1 2.414954 0.206398 -1.586660 31 1 1.541190 4.976461 -1.529428 32 1 -0.150532 4.518442 -1.375299 33 1 1.982302 4.232331 0.790360 34 1 2.270308 2.676270 -1.375012 35 1 0.868701 2.566586 -2.439852 36 1 3.466260 -0.308398 3.213117 37 1 4.293913 -1.227582 -0.886106 38 6 -2.757306 -0.426270 -0.272213 39 6 -3.328008 -1.554433 0.320414 40 6 -3.390576 0.805740 -0.089439 41 6 -4.492614 -1.457057 1.070710 42 1 -2.853810 -2.523258 0.203278 43 6 -4.553874 0.909436 0.658846 44 1 -2.966540 1.699072 -0.536336 45 6 -5.106498 -0.224407 1.240324 46 1 -4.919000 -2.342442 1.525416 47 1 -5.030340 1.872885 0.790428 48 1 -6.013726 -0.145713 1.826115 49 1 -1.566148 -0.831343 -2.736379 50 1 0.577356 5.296190 0.850736 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.37152 NET REACTION COORDINATE UP TO THIS POINT = 0.37152 # 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. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 04:23:36 2016, MaxMem= 1073741824 cpu: 6.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.396400 1.673831 -0.116908 2 6 0 1.875860 0.747159 0.418153 3 6 0 2.164358 0.576801 1.767997 4 6 0 2.658816 0.098236 -0.531039 5 6 0 3.241205 -0.203288 2.163576 6 6 0 3.716196 -0.709299 -0.136835 7 6 0 4.015081 -0.852320 1.211000 8 8 0 -0.419671 0.896354 -1.349075 9 14 0 -1.223535 -0.552397 -1.323667 10 1 0 -0.457167 0.933851 0.803040 11 6 0 1.204422 2.815252 -1.429758 12 6 0 0.117616 3.166822 0.970293 13 6 0 -0.112337 -1.929519 -0.732820 14 6 0 0.523928 -2.757526 -1.659804 15 6 0 0.184621 -2.106733 0.622608 16 6 0 1.433783 -3.725380 -1.252725 17 6 0 1.095724 -3.066797 1.034623 18 6 0 1.723030 -3.876333 0.095168 19 1 0 0.310092 -2.644988 -2.717504 20 1 0 -0.292698 -1.475590 1.365520 21 1 0 1.916909 -4.358495 -1.986450 22 1 0 1.322878 -3.180997 2.087146 23 1 0 2.436838 -4.624845 0.416224 24 1 0 -0.958585 3.365993 0.906052 25 1 0 0.313245 2.874684 2.003163 26 6 0 0.855513 4.253827 -1.067882 27 6 0 0.922686 4.343972 0.459086 28 1 0 4.844285 -1.476359 1.519363 29 1 0 1.536468 1.041137 2.520074 30 1 0 2.427884 0.207609 -1.585169 31 1 0 1.522827 4.973939 -1.544000 32 1 0 -0.162500 4.489868 -1.395598 33 1 0 1.963712 4.252339 0.783019 34 1 0 2.287493 2.684908 -1.350342 35 1 0 0.906481 2.547775 -2.440557 36 1 0 3.467393 -0.316585 3.216381 37 1 0 4.304485 -1.228819 -0.882532 38 6 0 -2.759652 -0.423134 -0.269386 39 6 0 -3.329858 -1.552188 0.322038 40 6 0 -3.393039 0.808549 -0.084984 41 6 0 -4.494176 -1.455905 1.072878 42 1 0 -2.855514 -2.520772 0.203566 43 6 0 -4.556061 0.911105 0.663885 44 1 0 -2.969366 1.702389 -0.531146 45 6 0 -5.108196 -0.223536 1.244215 46 1 0 -4.920225 -2.341860 1.526785 47 1 0 -5.032643 1.874310 0.796845 48 1 0 -6.015158 -0.145672 1.830533 49 1 0 -1.568790 -0.823649 -2.734349 50 1 0 0.544605 5.298135 0.829573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825874 0.000000 3 C 2.807493 1.390803 0.000000 4 C 2.787926 1.391074 2.399809 0.000000 5 C 4.100866 2.411227 1.387307 2.773273 0.000000 6 C 4.086655 2.411663 2.773201 1.387646 2.402823 7 C 4.608648 2.786253 2.403708 2.403687 1.388355 8 O 1.669934 2.900831 4.061461 3.283788 5.191334 9 Si 3.006086 3.785371 4.723484 4.015499 5.675971 10 H 1.456864 2.371921 2.816207 3.491042 4.101475 11 C 1.918154 2.853527 4.019674 3.210161 5.115869 12 C 1.867819 3.041554 3.396130 4.257689 4.747460 13 C 3.690839 3.527360 4.209402 3.439737 4.755547 14 C 4.694008 4.292836 5.055548 3.739951 5.340970 15 C 3.858031 3.323671 3.525993 3.509192 3.916681 16 C 5.614065 4.794879 5.307284 4.079408 5.229055 17 C 4.928350 3.941434 3.867250 3.861604 3.751973 18 C 5.710450 4.637278 4.777397 4.130984 4.480449 19 H 5.042097 4.877564 5.825628 4.221659 6.195019 20 H 3.548423 3.246654 3.226673 3.845166 3.839806 21 H 6.495852 5.643713 6.205985 4.746693 6.020151 22 H 5.411614 4.303688 3.864064 4.403747 3.542960 23 H 6.642359 5.401215 5.381324 4.822248 4.821867 24 H 2.397049 3.889784 4.274964 5.082229 5.653262 25 H 2.437963 3.079023 2.960099 4.430863 4.251187 26 C 2.787743 3.942858 4.824500 4.561692 5.999977 27 C 2.781798 3.721194 4.176910 4.692629 5.381300 28 H 5.690761 3.868881 3.385158 3.385229 2.146063 29 H 2.941722 2.149344 1.084193 3.384970 2.140517 30 H 2.903881 2.146892 3.383707 1.084658 3.857903 31 H 3.767776 4.673366 5.542176 5.107743 6.595652 32 H 3.142846 4.631682 5.543888 5.290909 6.802840 33 H 3.148815 3.525214 3.810514 4.412084 4.836377 34 H 2.473837 2.655540 3.766075 2.738615 4.647458 35 H 2.534424 3.514845 4.814449 3.566115 5.849558 36 H 4.950108 3.390370 2.143328 3.856038 1.082772 37 H 4.927950 3.390353 3.855608 2.143093 3.385418 38 C 3.792253 4.830142 5.421870 5.449779 6.479037 39 C 4.948219 5.691725 6.067108 6.270236 6.956267 40 C 3.887105 5.293224 5.862756 6.109702 7.077643 41 C 5.926937 6.771965 6.996511 7.493544 7.911687 42 H 5.317175 5.754244 6.102583 6.148714 6.810459 43 C 5.071318 6.438701 6.818714 7.358196 8.017999 44 H 3.391282 5.028902 5.736561 5.852328 7.033088 45 C 5.979401 7.099413 7.335184 7.973803 8.399888 46 H 6.862507 7.547044 7.666034 8.223781 8.460965 47 H 5.509052 7.010085 7.377228 8.004765 8.639498 48 H 6.943429 8.065986 8.211599 8.993016 9.262531 49 H 4.117084 4.926594 6.014049 4.855626 6.892792 50 H 3.748782 4.759506 5.078901 5.775821 6.270317 6 7 8 9 10 6 C 0.000000 7 C 1.387965 0.000000 8 O 4.599244 5.410996 0.000000 9 Si 5.082729 5.827314 1.657022 0.000000 10 H 4.582605 4.832995 2.152769 2.705390 0.000000 11 C 4.516981 5.322076 2.515226 4.152986 3.359455 12 C 5.403687 5.603721 3.289859 4.570944 2.311820 13 C 4.062241 4.687683 2.908570 1.865563 3.267516 14 C 4.087204 4.905046 3.786525 2.833585 4.544712 15 C 3.873190 4.073350 3.642971 2.861267 3.112812 16 C 3.943521 4.581213 4.980462 4.139346 5.432337 17 C 3.714429 3.668468 4.866724 4.154841 4.297707 18 C 3.749218 3.955152 5.427296 4.663034 5.328434 19 H 4.691299 5.689793 3.866038 2.945119 5.078485 20 H 4.349196 4.355376 3.607113 2.991734 2.479685 21 H 4.469356 5.188379 5.786129 4.978759 6.436336 22 H 4.096749 3.665833 5.609713 5.002739 4.663631 23 H 4.156216 4.165869 6.462164 5.745466 6.278852 24 H 6.288815 6.528745 3.387498 4.516152 2.485427 25 H 5.385592 5.312408 3.960866 5.017408 2.408457 26 C 5.803703 6.422531 3.602470 5.242867 4.030598 27 C 5.804685 6.093417 4.117942 5.635504 3.694757 28 H 2.145684 1.082632 6.447243 6.764242 5.867506 29 H 3.856736 3.382659 4.337944 4.993126 2.633305 30 H 2.144327 3.385440 2.939164 3.738831 3.815035 31 H 6.252213 6.909895 4.520840 6.175067 5.074573 32 H 6.607579 7.265363 3.603005 5.153194 4.191192 33 H 5.341833 5.518046 4.635620 6.138580 4.107727 34 H 3.877426 4.696490 3.244637 4.775791 3.903386 35 H 4.879566 5.878597 2.382688 3.923707 3.871074 36 H 3.385290 2.146749 6.117506 6.532415 4.773885 37 H 1.082612 2.146714 5.201123 5.586694 5.494691 38 C 6.483523 6.947860 2.895218 1.867585 2.879747 39 C 7.111111 7.431568 4.154174 2.853861 3.829374 40 C 7.269648 7.701838 3.232113 2.844865 3.069794 41 C 8.332529 8.531755 5.291556 4.154136 4.699062 42 H 6.825298 7.141690 4.474458 2.978304 4.248042 43 C 8.467414 8.767753 4.600212 4.147039 4.101318 44 H 7.118178 7.638332 2.796362 2.959743 2.946497 45 C 8.945008 9.144980 5.473716 4.668271 4.813133 46 H 8.945427 9.064113 6.245925 4.999277 5.583276 47 H 9.170005 9.458718 5.180819 4.989468 4.671133 48 H 9.944218 10.074169 6.519601 5.751005 5.754335 49 H 5.889927 6.837121 2.489552 1.477431 4.103369 50 H 6.861647 7.072326 5.005199 6.480084 4.477860 11 12 13 14 15 11 C 0.000000 12 C 2.658005 0.000000 13 C 4.973171 5.378305 0.000000 14 C 5.618883 6.494644 1.396327 0.000000 15 C 5.429377 5.285429 1.398848 2.397513 0.000000 16 C 6.547046 7.360472 2.426088 1.389349 2.774400 17 C 6.378361 6.310217 2.424184 2.771739 1.386213 18 C 6.882707 7.276622 2.800754 2.401979 2.403409 19 H 5.680875 6.885785 2.151584 1.084951 3.385530 20 H 5.335379 4.677238 2.154440 3.385679 1.085400 21 H 7.230504 8.283126 3.404314 2.147136 3.857258 22 H 6.952528 6.557044 3.402682 3.854514 2.143488 23 H 7.764119 8.148365 3.883732 3.384671 3.384665 24 H 3.230777 1.096359 5.607538 6.802863 5.598035 25 H 3.547206 1.091071 5.545006 6.721867 5.170783 26 C 1.523873 2.424918 6.267596 7.044102 6.615480 27 C 2.446240 1.514976 6.469049 7.421588 6.494850 28 H 6.353255 6.648460 5.463130 5.514887 4.786858 29 H 4.342685 2.988896 4.703687 5.738158 3.916242 30 H 2.884583 4.541439 3.427322 3.524577 3.906749 31 H 2.185031 3.400288 7.140693 7.796586 7.524686 32 H 2.161939 2.725133 6.453705 7.284621 6.907155 33 H 2.745564 2.149765 6.695006 7.561651 6.605202 34 H 1.093773 3.213402 5.237696 5.729399 5.592355 35 H 1.087211 3.555197 4.899032 5.376070 5.618586 36 H 6.042851 5.329170 5.568861 6.196722 4.550701 37 H 5.124877 6.347007 4.474563 4.151350 4.473193 38 C 5.248571 4.764794 3.080948 4.261989 3.506980 39 C 6.534755 5.879997 3.406984 4.498022 3.570634 40 C 5.193450 4.358872 4.322003 5.526263 4.668963 41 C 7.548509 6.530602 4.762916 5.860302 4.745257 42 H 6.901013 6.463443 2.958280 3.866372 3.096684 43 C 6.418122 5.198596 5.455879 6.683163 5.619886 44 H 4.412083 3.732069 4.625369 5.776488 5.078208 45 C 7.498900 6.235276 5.637167 6.824606 5.652145 46 H 8.535119 7.485660 5.328379 6.321861 5.189631 47 H 6.689104 5.312800 6.404561 7.639667 6.564976 48 H 8.456885 7.023072 6.678038 7.859000 6.613782 49 H 4.757549 5.700193 2.711148 3.045324 3.998740 50 H 3.421205 2.178214 7.423720 8.431554 7.416502 16 17 18 19 20 16 C 0.000000 17 C 2.404158 0.000000 18 C 1.386819 1.389761 0.000000 19 H 2.139043 3.856631 3.379901 0.000000 20 H 3.859727 2.137557 3.382383 4.289748 0.000000 21 H 1.082866 3.386696 2.145508 2.460163 4.942591 22 H 3.385762 1.082794 2.147461 4.939402 2.457486 23 H 2.144888 2.146745 1.082991 4.273538 4.274264 24 H 7.789179 6.754073 7.765299 7.132432 4.908711 25 H 7.444276 6.070547 7.155709 7.263022 4.438315 26 C 8.002268 7.620351 8.258617 7.114238 6.329774 27 C 8.264742 7.435098 8.267188 7.701400 6.013824 28 H 4.937012 4.100753 4.186936 6.314716 5.139286 29 H 6.079822 4.390437 5.486026 6.521023 3.318547 30 H 4.070277 4.399965 4.472016 3.728878 4.352159 31 H 8.704649 8.454889 9.003014 7.803582 7.304646 32 H 8.370115 8.036932 8.704649 7.271653 6.574755 33 H 8.250398 7.374717 8.161272 7.909566 6.183838 34 H 6.467623 6.339597 6.742255 5.846968 5.598485 35 H 6.406361 6.605763 6.954553 5.234230 5.666720 36 H 5.977320 4.236572 5.045451 7.113438 4.348248 37 H 3.822406 4.165308 3.824805 4.618206 5.123351 38 C 5.427401 4.853176 5.670266 4.511457 3.141090 39 C 5.467623 4.731553 5.566398 4.866442 3.212330 40 C 6.724458 6.034967 6.939361 5.707036 4.115018 41 C 6.760150 5.817510 6.742999 6.233932 4.211703 42 H 4.687210 4.074443 4.776229 4.309193 3.001762 43 C 7.813361 6.921259 7.916437 6.910791 4.936079 44 H 7.026312 6.459236 7.316624 5.868108 4.567433 45 C 7.829119 6.827641 7.831276 7.135579 4.977085 46 H 7.072002 6.079424 6.966848 6.742558 4.710673 47 H 8.796131 7.875783 8.899515 7.830679 5.832007 48 H 8.820856 7.728589 8.764067 8.181688 5.893341 49 H 4.430654 5.131910 5.306706 2.616822 4.343083 50 H 9.303248 8.385575 9.278949 8.702296 6.846288 21 22 23 24 25 21 H 0.000000 22 H 4.281770 0.000000 23 H 2.472673 2.473374 0.000000 24 H 8.735144 7.033003 8.696109 0.000000 25 H 8.414727 6.139844 7.954304 1.750025 0.000000 26 C 8.725962 8.090070 9.139691 2.824113 3.409898 27 C 9.094067 7.709468 9.095832 2.166888 2.216844 28 H 5.400645 3.953287 4.114083 7.582732 6.300473 29 H 7.043402 4.249642 6.110663 3.772971 2.263927 30 H 4.612095 5.117576 5.230512 5.258302 4.945818 31 H 9.351224 8.929064 9.839438 3.840006 4.295616 32 H 9.108598 8.554415 9.649727 2.682244 3.792983 33 H 9.045364 7.574027 8.897346 3.056233 2.471987 34 H 7.081772 6.866997 7.521672 4.011510 3.896109 35 H 6.994550 7.313843 7.870811 3.917620 4.495047 36 H 6.768345 3.752196 5.240613 6.203893 4.648091 37 H 4.088279 4.638962 4.087525 7.211882 6.410614 38 C 6.348669 5.461327 6.717733 4.356947 5.048048 39 C 6.382243 5.236083 6.534896 5.491131 5.974578 40 C 7.649148 6.547862 7.985013 3.667321 4.729251 41 C 7.673755 6.151649 7.649334 5.981550 6.536875 42 H 5.563220 4.630629 5.699240 6.224615 6.510801 43 C 8.757414 7.302937 8.922371 4.361990 5.418437 44 H 7.920095 7.009013 8.376063 2.979322 4.309586 45 C 8.768533 7.128521 8.774088 5.497121 6.290230 46 H 7.947077 6.324119 7.782785 6.975635 7.404625 47 H 9.741194 8.222752 9.908432 4.339931 5.570859 48 H 9.758838 7.945175 9.669513 6.225383 7.014345 49 H 5.020417 6.096363 6.357692 5.583724 6.297916 50 H 10.152030 8.607141 10.110239 2.449204 2.702583 26 27 28 29 30 26 C 0.000000 27 C 1.531100 0.000000 28 H 7.445748 7.097844 0.000000 29 H 4.864001 3.941208 4.275613 0.000000 30 H 4.371706 4.853257 4.279353 4.282804 0.000000 31 H 1.091127 2.183891 7.875444 5.655424 4.851673 32 H 1.095200 2.153779 8.316295 5.487506 5.008370 33 H 2.157300 1.094104 6.454292 3.675828 4.709948 34 H 2.142862 2.808776 5.664675 4.271551 2.492362 35 H 2.190308 3.410941 6.883380 5.222519 2.919372 36 H 6.787156 5.983227 2.474020 2.461041 4.940672 37 H 6.479905 6.655262 2.474219 4.938861 2.465493 38 C 5.964979 6.067585 7.882180 5.327459 5.388846 39 C 7.291023 7.271013 8.261716 5.936145 6.315530 40 C 5.557537 5.605419 8.697600 5.580364 6.041095 41 C 8.111908 7.959756 9.349151 6.685676 7.599171 42 H 7.828377 7.839949 7.880928 6.110885 6.209504 43 C 6.592264 6.468632 9.736444 6.370342 7.370797 44 H 4.628998 4.806932 8.681139 5.481764 5.698740 45 C 7.807585 7.605925 10.034797 6.883224 8.061253 46 H 9.143004 8.943151 9.802796 7.356641 8.377276 47 H 6.618889 6.455948 10.454794 6.842289 8.006957 48 H 8.658090 8.376841 10.945093 7.675352 9.114647 49 H 5.868145 6.565805 7.723188 6.381929 4.284567 50 H 2.188054 1.091162 8.053374 4.686536 5.940638 31 32 33 34 35 31 H 0.000000 32 H 1.759738 0.000000 33 H 2.475904 3.053452 0.000000 34 H 2.421132 3.043418 2.667002 0.000000 35 H 2.658942 2.450793 3.796672 1.764814 0.000000 36 H 7.377819 7.586070 5.390489 5.590714 6.838405 37 H 6.830035 7.274653 6.188406 4.427682 5.313806 38 C 7.006616 5.670198 6.728876 6.025120 5.194307 39 C 8.343919 7.034833 7.869366 7.232183 6.510622 40 C 6.606432 5.070128 6.427122 6.114761 5.201875 41 C 9.186690 7.759446 8.623942 8.307188 7.585564 42 H 8.854070 7.678458 8.332811 7.480927 6.843549 43 C 7.637687 6.029295 7.327037 7.351036 6.492736 44 H 5.648780 4.049174 5.706534 5.410268 4.402581 45 C 8.874590 7.324253 8.382006 8.359844 7.578525 46 H 10.220741 8.823195 9.561654 9.246484 8.578976 47 H 7.619807 5.946953 7.389465 7.671498 6.797612 48 H 9.716950 8.133250 9.170722 9.330818 8.567728 49 H 6.677355 5.657152 7.114500 5.394106 4.192825 50 H 2.587638 2.470765 1.763441 3.823434 4.288262 36 37 38 39 40 36 H 0.000000 37 H 4.281820 0.000000 38 C 7.137087 7.136324 0.000000 39 C 7.490431 7.735551 1.396309 0.000000 40 C 7.696134 8.002427 1.397221 2.396401 0.000000 41 C 8.323415 9.016187 2.424223 1.388765 2.771443 42 H 7.342660 7.356245 2.152430 1.084984 3.384756 43 C 8.508718 9.245537 2.424515 2.772769 1.387063 44 H 7.717000 7.850119 2.151824 3.383807 1.085131 45 C 8.799933 9.702175 2.801157 2.403792 2.402859 46 H 8.792531 9.598903 3.402324 2.145755 3.854240 47 H 9.105207 9.981567 3.403173 3.855621 2.145174 48 H 9.584809 10.725156 3.883937 3.385954 3.384561 49 H 7.812263 6.171609 2.766696 3.601892 3.607089 50 H 6.764956 7.724580 6.697667 7.886443 6.041344 41 42 43 44 45 41 C 0.000000 42 H 2.138891 0.000000 43 C 2.402882 3.857659 0.000000 44 H 3.856522 4.288106 2.138184 0.000000 45 C 1.387484 3.381541 1.388900 3.381669 0.000000 46 H 1.082804 2.458851 3.385113 4.939319 2.145338 47 H 3.384741 4.940508 1.082854 2.459722 2.146347 48 H 2.145726 4.274514 2.146348 4.274308 1.082780 49 H 4.842789 3.628668 4.845736 3.632710 5.358777 50 H 8.430040 8.549152 6.729805 5.208545 7.912960 46 47 48 49 50 46 H 0.000000 47 H 4.280366 0.000000 48 H 2.472728 2.472685 0.000000 49 H 5.629772 5.634412 6.408431 0.000000 50 H 9.419129 6.544413 8.582974 7.392173 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334933 0.1920391 0.1288531 Leave Link 202 at Sun May 1 04:23:38 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.8119580140 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= 50 NActive= 50 NUniq= 50 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= -0.0044318024 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.8075262116 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3808 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.74D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 239 GePol: Fraction of low-weight points (<1% of avg) = 6.28% GePol: Cavity surface area = 409.995 Ang**2 GePol: Cavity volume = 526.903 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095451051 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.7979811065 Hartrees. Leave Link 301 at Sun May 1 04:23:38 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62608 LenP2D= 133655. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.87D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 04:23:42 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 04:23:43 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000120 -0.000127 -0.000137 Rot= 1.000000 0.000067 -0.000148 0.000095 Ang= 0.02 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= -1558.86047579456 Leave Link 401 at Sun May 1 04:24:08 2016, MaxMem= 1073741824 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43502592. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 6.51D-15 for 2961 2616. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2629. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-14 for 3099 3093. E= -1559.44517298380 DIIS: error= 6.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44517298380 IErMin= 1 ErrMin= 6.57D-04 ErrMax= 6.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-04 BMatP= 2.88D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.672 Goal= None Shift= 0.000 RMSDP=3.46D-05 MaxDP=1.91D-03 OVMax= 4.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.46D-05 CP: 1.00D+00 E= -1559.44558217794 Delta-E= -0.000409194144 Rises=F Damp=F DIIS: error= 9.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44558217794 IErMin= 2 ErrMin= 9.70D-05 ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-06 BMatP= 2.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D+00 0.113D+01 Coeff: -0.129D+00 0.113D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=7.14D-06 MaxDP=3.25D-04 DE=-4.09D-04 OVMax= 1.58D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.76D-06 CP: 1.00D+00 1.12D+00 E= -1559.44560148702 Delta-E= -0.000019309076 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44560148702 IErMin= 3 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-07 BMatP= 7.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-01 0.131D+00 0.896D+00 Coeff: -0.262D-01 0.131D+00 0.896D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=9.47D-05 DE=-1.93D-05 OVMax= 4.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 1.13D+00 1.15D+00 E= -1559.44560205699 Delta-E= -0.000000569971 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44560205699 IErMin= 4 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 5.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.677D-01 0.469D+00 0.597D+00 Coeff: 0.155D-02-0.677D-01 0.469D+00 0.597D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=6.67D-05 DE=-5.70D-07 OVMax= 1.46D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.01D-07 CP: 1.00D+00 1.14D+00 1.22D+00 8.20D-01 E= -1559.44560239011 Delta-E= -0.000000333121 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44560239011 IErMin= 5 ErrMin= 3.43D-06 ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 3.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.389D-01 0.117D+00 0.243D+00 0.676D+00 Coeff: 0.266D-02-0.389D-01 0.117D+00 0.243D+00 0.676D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=1.64D-05 DE=-3.33D-07 OVMax= 5.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 1.14D+00 1.25D+00 9.23D-01 9.08D-01 E= -1559.44560241129 Delta-E= -0.000000021178 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44560241129 IErMin= 6 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.908D-03-0.703D-02-0.159D-01 0.162D-01 0.282D+00 0.724D+00 Coeff: 0.908D-03-0.703D-02-0.159D-01 0.162D-01 0.282D+00 0.724D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.27D-05 DE=-2.12D-08 OVMax= 3.46D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.87D-08 CP: 1.00D+00 1.14D+00 1.27D+00 9.41D-01 1.03D+00 CP: 1.02D+00 E= -1559.44560241498 Delta-E= -0.000000003696 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44560241498 IErMin= 7 ErrMin= 4.20D-07 ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 2.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-04 0.323D-02-0.223D-01-0.302D-01 0.597D-02 0.267D+00 Coeff-Com: 0.776D+00 Coeff: -0.577D-04 0.323D-02-0.223D-01-0.302D-01 0.597D-02 0.267D+00 Coeff: 0.776D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=5.48D-06 DE=-3.70D-09 OVMax= 1.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.87D-08 CP: 1.00D+00 1.14D+00 1.27D+00 9.57D-01 1.06D+00 CP: 1.14D+00 1.00D+00 E= -1559.44560241538 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44560241538 IErMin= 8 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 3.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.280D-02-0.108D-01-0.193D-01-0.322D-01 0.614D-01 Coeff-Com: 0.420D+00 0.578D+00 Coeff: -0.152D-03 0.280D-02-0.108D-01-0.193D-01-0.322D-01 0.614D-01 Coeff: 0.420D+00 0.578D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.17D-06 DE=-3.97D-10 OVMax= 3.67D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.86D-09 CP: 1.00D+00 1.14D+00 1.27D+00 9.60D-01 1.07D+00 CP: 1.16D+00 1.12D+00 9.86D-01 E= -1559.44560241554 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 5.40D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44560241554 IErMin= 9 ErrMin= 5.40D-08 ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-12 BMatP= 7.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-04 0.448D-03-0.363D-03-0.209D-02-0.113D-01-0.136D-01 Coeff-Com: 0.313D-01 0.182D+00 0.814D+00 Coeff: -0.380D-04 0.448D-03-0.363D-03-0.209D-02-0.113D-01-0.136D-01 Coeff: 0.313D-01 0.182D+00 0.814D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.51D-09 MaxDP=5.17D-07 DE=-1.56D-10 OVMax= 1.70D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44560242 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0037 KE= 1.553639377677D+03 PE=-8.765668356483D+03 EE= 3.098785395284D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.99 (included in total energy above) Leave Link 502 at Sun May 1 05:44:11 2016, MaxMem= 1073741824 cpu: 19193.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 05:44:11 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.43685521D+02 Leave Link 801 at Sun May 1 05:44:11 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 05:44:11 2016, MaxMem= 1073741824 cpu: 0.1 (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 Sun May 1 05:44:12 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 05:44:12 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 05:44:12 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62608 LenP2D= 133655. 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 = 263 Leave Link 701 at Sun May 1 05:45:11 2016, MaxMem= 1073741824 cpu: 234.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 05:45:11 2016, MaxMem= 1073741824 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 Sun May 1 06:05:34 2016, MaxMem= 1073741824 cpu: 4885.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.12678924D-01-1.36267493D-01 6.61789563D-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 0.000081186 -0.000026844 0.000001686 2 6 0.000043037 -0.000030381 0.000005432 3 6 0.000007497 -0.000033972 0.000001847 4 6 0.000039303 -0.000007135 0.000004571 5 6 0.000014433 -0.000029521 0.000007723 6 6 0.000039110 -0.000012119 0.000016841 7 6 0.000019842 -0.000017989 0.000010182 8 8 0.000013012 0.000071362 0.000051594 9 14 -0.000016791 0.000070369 0.000016476 10 1 -0.000000095 0.000023601 -0.000031063 11 6 0.000225680 0.000088606 -0.000152874 12 6 -0.000048455 0.000016340 -0.000020863 13 6 -0.000004573 0.000019464 0.000004140 14 6 -0.000008481 0.000031462 -0.000007684 15 6 -0.000006392 0.000006377 -0.000008084 16 6 -0.000011138 0.000026342 -0.000017151 17 6 -0.000005283 0.000002412 -0.000014582 18 6 -0.000009989 0.000011870 -0.000024094 19 1 0.000001953 0.000003356 0.000003009 20 1 0.000000938 -0.000002561 -0.000001994 21 1 0.000000143 0.000004951 0.000000505 22 1 -0.000000632 -0.000000199 -0.000005696 23 1 -0.000000896 0.000002942 -0.000003191 24 1 0.000090895 -0.000020729 0.000014222 25 1 -0.000018652 0.000022473 -0.000030020 26 6 -0.000091938 -0.000154863 -0.000162881 27 6 -0.000061972 0.000014505 -0.000037704 28 1 0.000001132 -0.000000009 0.000002231 29 1 0.000009912 -0.000011402 -0.000010398 30 1 0.000006545 0.000001392 0.000019793 31 1 -0.000059399 -0.000076107 -0.000002054 32 1 0.000243223 -0.000102903 0.000066041 33 1 -0.000176550 0.000033961 -0.000068350 34 1 -0.000431434 0.000079279 -0.000008889 35 1 0.000136291 0.000111550 0.000355364 36 1 -0.000000667 -0.000002115 -0.000003037 37 1 0.000002141 0.000002728 0.000006149 38 6 -0.000009571 0.000015683 0.000015080 39 6 -0.000008448 0.000009168 0.000009447 40 6 -0.000012281 0.000008700 0.000018912 41 6 -0.000004771 0.000006918 0.000009649 42 1 0.000000438 0.000000852 -0.000001024 43 6 -0.000010045 0.000007412 0.000023383 44 1 -0.000003605 -0.000005784 -0.000003441 45 6 -0.000007546 0.000004390 0.000017556 46 1 0.000000349 -0.000001007 -0.000001875 47 1 -0.000001138 -0.000002545 0.000000662 48 1 -0.000000103 -0.000002550 -0.000000941 49 1 -0.000001476 0.000000772 0.000001116 50 1 0.000035262 -0.000158504 -0.000065721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431434 RMS 0.000068341 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 06:05:34 2016, MaxMem= 1073741824 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 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 0.396400 1.673831 -0.116908 2 6 1.875860 0.747159 0.418153 3 6 2.164358 0.576801 1.767997 4 6 2.658816 0.098236 -0.531039 5 6 3.241205 -0.203288 2.163576 6 6 3.716196 -0.709299 -0.136835 7 6 4.015081 -0.852320 1.211000 8 8 -0.419671 0.896354 -1.349075 9 14 -1.223535 -0.552397 -1.323667 10 1 -0.457167 0.933851 0.803040 11 6 1.204422 2.815252 -1.429758 12 6 0.117616 3.166822 0.970293 13 6 -0.112337 -1.929519 -0.732820 14 6 0.523928 -2.757526 -1.659804 15 6 0.184621 -2.106733 0.622608 16 6 1.433783 -3.725380 -1.252725 17 6 1.095724 -3.066797 1.034623 18 6 1.723030 -3.876333 0.095168 19 1 0.310092 -2.644988 -2.717504 20 1 -0.292698 -1.475590 1.365520 21 1 1.916909 -4.358495 -1.986450 22 1 1.322878 -3.180997 2.087146 23 1 2.436838 -4.624845 0.416224 24 1 -0.958585 3.365993 0.906052 25 1 0.313245 2.874684 2.003163 26 6 0.855513 4.253827 -1.067882 27 6 0.922686 4.343972 0.459086 28 1 4.844285 -1.476359 1.519363 29 1 1.536468 1.041137 2.520074 30 1 2.427884 0.207609 -1.585169 31 1 1.522827 4.973939 -1.544000 32 1 -0.162500 4.489868 -1.395598 33 1 1.963712 4.252339 0.783019 34 1 2.287493 2.684908 -1.350342 35 1 0.906481 2.547775 -2.440557 36 1 3.467393 -0.316585 3.216381 37 1 4.304485 -1.228819 -0.882532 38 6 -2.759652 -0.423134 -0.269386 39 6 -3.329858 -1.552188 0.322038 40 6 -3.393039 0.808549 -0.084984 41 6 -4.494176 -1.455905 1.072878 42 1 -2.855514 -2.520772 0.203566 43 6 -4.556061 0.911105 0.663885 44 1 -2.969366 1.702389 -0.531146 45 6 -5.108196 -0.223536 1.244215 46 1 -4.920225 -2.341860 1.526785 47 1 -5.032643 1.874310 0.796845 48 1 -6.015158 -0.145672 1.830533 49 1 -1.568790 -0.823649 -2.734349 50 1 0.544605 5.298135 0.829573 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36986 NET REACTION COORDINATE UP TO THIS POINT = 0.74138 # 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. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 06:05:36 2016, MaxMem= 1073741824 cpu: 7.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.402896 1.669470 -0.115577 2 6 0 1.882232 0.742571 0.420040 3 6 0 2.166894 0.569077 1.770251 4 6 0 2.668234 0.096957 -0.528761 5 6 0 3.243896 -0.210155 2.166847 6 6 0 3.724778 -0.711258 -0.133581 7 6 0 4.020506 -0.856664 1.214681 8 8 0 -0.423315 0.903415 -1.345852 9 14 0 -1.225612 -0.546902 -1.321572 10 1 0 -0.445734 0.925486 0.807332 11 6 0 1.219293 2.808316 -1.425289 12 6 0 0.111803 3.164103 0.964504 13 6 0 -0.113181 -1.924206 -0.733246 14 6 0 0.522933 -2.750326 -1.662084 15 6 0 0.183444 -2.104986 0.621817 16 6 0 1.432395 -3.719471 -1.257199 17 6 0 1.094320 -3.066218 1.031612 18 6 0 1.721556 -3.873661 0.090343 19 1 0 0.309294 -2.635279 -2.719553 20 1 0 -0.293875 -1.475674 1.366213 21 1 0 1.915394 -4.350952 -1.992407 22 1 0 1.321288 -3.182961 2.083892 23 1 0 2.435206 -4.623052 0.409691 24 1 0 -0.966770 3.350332 0.902855 25 1 0 0.313968 2.878335 1.997973 26 6 0 0.844223 4.244392 -1.080076 27 6 0 0.902335 4.348595 0.446359 28 1 0 4.849480 -1.480649 1.523780 29 1 0 1.535587 1.030410 2.521435 30 1 0 2.440700 0.209666 -1.583273 31 1 0 1.502174 4.971175 -1.559151 32 1 0 -0.175783 4.460060 -1.415749 33 1 0 1.943223 4.274933 0.775226 34 1 0 2.302539 2.694821 -1.324452 35 1 0 0.943658 2.529595 -2.439502 36 1 0 3.467867 -0.325343 3.219928 37 1 0 4.315260 -1.228948 -0.878824 38 6 0 -2.761502 -0.420180 -0.267093 39 6 0 -3.330786 -1.550148 0.323494 40 6 0 -3.395668 0.810926 -0.081709 41 6 0 -4.495005 -1.455213 1.074614 42 1 0 -2.855837 -2.518315 0.204085 43 6 0 -4.558559 0.912113 0.667564 44 1 0 -2.972815 1.705241 -0.527622 45 6 0 -5.109772 -0.223356 1.247107 46 1 0 -4.920436 -2.341820 1.527827 47 1 0 -5.035823 1.874864 0.801328 48 1 0 -6.016684 -0.146602 1.833649 49 1 0 -1.570510 -0.815791 -2.732740 50 1 0 0.508812 5.300100 0.807630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.826051 0.000000 3 C 2.806938 1.390757 0.000000 4 C 2.788418 1.390986 2.399937 0.000000 5 C 4.100454 2.411048 1.387236 2.773447 0.000000 6 C 4.086941 2.411450 2.773236 1.387683 2.402981 7 C 4.608475 2.785898 2.403596 2.403669 1.388423 8 O 1.668245 2.908572 4.065841 3.297831 5.198800 9 Si 3.003127 3.788752 4.723756 4.025561 5.679697 10 H 1.457891 2.367040 2.807145 3.488324 4.092839 11 C 1.918026 2.848163 4.015423 3.202290 5.110149 12 C 1.866878 3.048717 3.406873 4.262929 4.758282 13 C 3.682711 3.524690 4.205080 3.444298 4.755889 14 C 4.684089 4.287570 5.049947 3.740824 5.340114 15 C 3.852068 3.321923 3.521872 3.513768 3.917125 16 C 5.603915 4.788038 5.300622 4.077137 5.226943 17 C 4.921468 3.937219 3.861524 3.862337 3.750537 18 C 5.701542 4.630779 4.770570 4.128596 4.477798 19 H 5.031930 4.872478 5.820388 4.222474 6.194354 20 H 3.545860 3.248276 3.224847 3.852037 3.841663 21 H 6.485031 5.636043 6.198995 4.742671 6.017517 22 H 5.406218 4.300333 3.858913 4.404326 3.541311 23 H 6.633403 5.394052 5.374135 4.818038 4.818220 24 H 2.395514 3.892344 4.278739 5.084018 5.657248 25 H 2.436463 3.083961 2.969489 4.434300 4.260489 26 C 2.784825 3.948488 4.835469 4.564228 6.011982 27 C 2.782610 3.736884 4.199591 4.705920 5.406033 28 H 5.690593 3.868528 3.385025 3.385203 2.146064 29 H 2.940275 2.149156 1.084275 3.384954 2.140806 30 H 2.904791 2.146890 3.383825 1.084652 3.858079 31 H 3.767435 4.684307 5.559248 5.116580 6.615348 32 H 3.132524 4.628743 5.547835 5.283166 6.807356 33 H 3.155087 3.550699 3.843628 4.436384 4.872820 34 H 2.474140 2.651639 3.756910 2.741487 4.638340 35 H 2.536310 3.500194 4.802287 3.541584 5.832304 36 H 4.949638 3.390288 2.143381 3.856219 1.082780 37 H 4.928486 3.390216 3.855642 2.143190 3.385539 38 C 3.795130 4.836156 5.423881 5.460580 6.483284 39 C 4.949657 5.695738 6.067018 6.279136 6.958447 40 C 3.894527 5.302137 5.867737 6.122134 7.083955 41 C 5.930399 6.777010 6.997325 7.502802 7.914148 42 H 5.315926 5.755806 6.100220 6.155654 6.810784 43 C 5.079659 6.447775 6.823878 7.370361 8.024066 44 H 3.400954 5.039472 5.743492 5.865835 7.041051 45 C 5.985750 7.106699 7.338358 7.984591 8.404158 46 H 6.865063 7.550957 7.665659 8.231957 8.462190 47 H 5.519291 7.020467 7.383971 8.017643 8.646716 48 H 6.950439 8.073523 8.215056 9.003783 9.266790 49 H 4.113441 4.928482 6.013566 4.863906 6.895741 50 H 3.747666 4.775728 5.104749 5.789796 6.300084 6 7 8 9 10 6 C 0.000000 7 C 1.387951 0.000000 8 O 4.613398 5.422338 0.000000 9 Si 5.093593 5.835262 1.657615 0.000000 10 H 4.577927 4.825898 2.153413 2.703399 0.000000 11 C 4.509254 5.314915 2.516570 4.152807 3.361839 12 C 5.410896 5.613120 3.276401 4.559208 2.312348 13 C 4.069492 4.692700 2.909795 1.865635 3.256488 14 C 4.092179 4.908641 3.787507 2.833449 4.532982 15 C 3.879967 4.078338 3.645594 2.861787 3.100652 16 C 3.945489 4.583031 4.982228 4.139365 5.418975 17 C 3.717905 3.671268 4.869654 4.155299 4.284363 18 C 3.750178 3.956208 5.429879 4.663328 5.314418 19 H 4.696236 5.693396 3.866022 2.944759 5.068336 20 H 4.356981 4.361195 3.610002 2.992480 2.470016 21 H 4.469505 5.189120 5.787570 4.978628 6.422948 22 H 4.099179 3.667828 5.612954 5.003268 4.650947 23 H 4.154549 4.164957 6.464898 5.745769 6.264520 24 H 6.291370 6.532150 3.367407 4.494832 2.482032 25 H 5.390949 5.319980 3.952854 5.012178 2.410060 26 C 5.809640 6.432376 3.583213 5.224847 4.030066 27 C 5.822768 6.116211 4.103491 5.623133 3.696656 28 H 2.145638 1.082634 6.459173 6.773083 5.860211 29 H 3.856821 3.382820 4.336972 4.988069 2.621982 30 H 2.144426 3.385468 2.956390 3.752696 3.815612 31 H 6.265960 6.928192 4.505516 6.160067 5.075646 32 H 6.603094 7.266055 3.565933 5.116706 4.184277 33 H 5.372334 5.553514 4.633207 6.139069 4.114236 34 H 3.878442 4.691657 3.261882 4.791307 3.902314 35 H 4.853352 5.855493 2.389382 3.926873 3.878854 36 H 3.385404 2.146795 6.123519 6.534757 4.764606 37 H 1.082617 2.146681 5.217201 5.600221 5.491063 38 C 6.494180 6.955703 2.895296 1.867335 2.885825 39 C 7.119946 7.437515 4.154524 2.853857 3.832282 40 C 7.281517 7.711104 3.231330 2.844311 3.083120 41 C 8.341345 8.537670 5.291544 4.153994 4.704866 42 H 6.832566 7.146081 4.475232 2.978545 4.246442 43 C 8.478847 8.776575 4.599366 4.146556 4.115221 44 H 7.131093 7.648890 2.795063 2.958923 2.962475 45 C 8.955089 9.152273 5.473200 4.667922 4.823535 46 H 8.953141 9.068859 6.246093 4.999253 5.587250 47 H 9.182059 9.468327 5.179703 4.988924 4.687246 48 H 9.954140 10.081294 6.519013 5.750655 5.765256 49 H 5.899714 6.844213 2.489013 1.477380 4.102350 50 H 6.882205 7.099537 4.983692 6.459811 4.477545 11 12 13 14 15 11 C 0.000000 12 C 2.657861 0.000000 13 C 4.964995 5.368785 0.000000 14 C 5.607093 6.484478 1.396372 0.000000 15 C 5.422561 5.280707 1.398879 2.397482 0.000000 16 C 6.533428 7.352790 2.426172 1.389351 2.774372 17 C 6.368841 6.307673 2.424247 2.771691 1.386215 18 C 6.870097 7.272248 2.800881 2.401995 2.403427 19 H 5.668858 6.873435 2.151634 1.084951 3.385528 20 H 5.332423 4.674770 2.154428 3.385631 1.085354 21 H 7.215352 8.274800 3.404365 2.147107 3.857224 22 H 6.944074 6.557522 3.402710 3.854463 2.143451 23 H 7.750538 8.145293 3.883858 3.384693 3.384684 24 H 3.239277 1.096268 5.588040 6.783521 5.582336 25 H 3.541644 1.091143 5.541336 6.717254 5.171492 26 C 1.523864 2.425648 6.252080 7.026239 6.606638 27 C 2.444583 1.515400 6.463031 7.415130 6.495868 28 H 6.345903 6.658235 5.469819 5.520944 4.793248 29 H 4.340233 3.000640 4.694799 5.728984 3.907371 30 H 2.875722 4.543525 3.434860 3.527831 3.913469 31 H 2.185382 3.401098 7.130060 7.784027 7.521151 32 H 2.162079 2.725401 6.420948 7.248348 6.883353 33 H 2.741771 2.150318 6.703254 7.570467 6.619949 34 H 1.093833 3.202947 5.246011 5.738520 5.596130 35 H 1.087331 3.561156 4.885136 5.353406 5.606152 36 H 6.037711 5.341005 5.568469 6.195742 4.550246 37 H 5.116947 6.353409 4.485050 4.160509 4.482328 38 C 5.254649 4.756028 3.081070 4.261817 3.507341 39 C 6.538935 5.872519 3.407286 4.498232 3.570247 40 C 5.205060 4.351363 4.322056 5.525897 4.669855 41 C 7.555157 6.524790 4.763264 5.860591 4.745010 42 H 6.901779 6.455617 2.958668 3.866846 3.095573 43 C 6.431112 5.193450 5.456039 6.682984 5.620639 44 H 4.426777 3.724189 4.625221 5.775754 5.079470 45 C 7.509315 6.230537 5.637429 6.824685 5.652403 46 H 8.540555 7.480371 5.328842 6.322395 5.189079 47 H 6.704897 5.309127 6.404705 7.639407 6.565987 48 H 8.468269 7.019582 6.678335 7.859142 6.614030 49 H 4.756741 5.686769 2.711156 3.044869 3.998928 50 H 3.420482 2.178236 7.412946 8.420751 7.414560 16 17 18 19 20 16 C 0.000000 17 C 2.404099 0.000000 18 C 1.386816 1.389740 0.000000 19 H 2.138997 3.856581 3.379880 0.000000 20 H 3.859654 2.137492 3.382329 4.289753 0.000000 21 H 1.082861 3.386650 2.145513 2.460047 4.942512 22 H 3.385717 1.082791 2.147445 4.939350 2.457365 23 H 2.144903 2.146741 1.082990 4.273513 4.274203 24 H 7.771998 6.740681 7.750701 7.111802 4.894673 25 H 7.441644 6.072932 7.156103 7.256377 4.441394 26 C 7.987517 7.613592 8.248781 7.092525 6.324456 27 C 8.262976 7.440352 8.270633 7.690851 6.016574 28 H 4.941927 4.105787 4.191081 6.320786 5.145771 29 H 6.070428 4.381397 5.476742 6.512221 3.310880 30 H 4.069536 4.402474 4.471210 3.731988 4.360934 31 H 8.696170 8.454470 9.000005 7.786375 7.303794 32 H 8.337632 8.015459 8.678659 7.230424 6.556386 33 H 8.264515 7.394516 8.180330 7.914180 6.198657 34 H 6.473393 6.340378 6.744193 5.859121 5.601256 35 H 6.378678 6.586687 6.928703 5.211216 5.661902 36 H 5.975611 4.234955 5.043260 7.112652 4.348589 37 H 3.828418 4.171305 3.828981 4.627506 5.132757 38 C 5.427191 4.853402 5.670282 4.511209 3.141805 39 C 5.467399 4.730905 5.565899 4.867014 3.211797 40 C 6.724319 6.035870 6.939809 5.706251 4.116569 41 C 6.760051 5.817021 6.742648 6.234545 4.211287 42 H 4.686903 4.072927 4.775188 4.310382 3.000215 43 C 7.813310 6.922044 7.916860 6.910322 4.937324 44 H 7.026070 6.460621 7.317319 5.866594 4.569634 45 C 7.829069 6.827815 7.831339 7.135688 4.977484 46 H 7.071970 6.078509 6.966273 6.743622 4.709713 47 H 8.796133 7.876927 8.900181 7.829960 5.833633 48 H 8.820856 7.728764 8.764156 8.181880 5.893680 49 H 4.430125 5.131869 5.306417 2.616175 4.343577 50 H 9.298881 8.389771 9.281334 8.686258 6.845980 21 22 23 24 25 21 H 0.000000 22 H 4.281750 0.000000 23 H 2.472715 2.473384 0.000000 24 H 8.717752 7.022391 8.682829 0.000000 25 H 8.411319 6.145029 7.955696 1.749958 0.000000 26 C 8.709747 8.087265 9.131385 2.830381 3.409057 27 C 9.091534 7.718897 9.101731 2.167596 2.217059 28 H 5.404727 3.957238 4.116384 7.586349 6.308445 29 H 7.034065 4.241445 6.101673 3.776723 2.276223 30 H 4.608967 5.119678 5.227533 5.258848 4.946727 31 H 9.341334 8.932772 9.838500 3.845034 4.294758 32 H 9.074111 8.538412 9.625613 2.689439 3.794102 33 H 9.059055 7.597341 8.919070 3.056016 2.469832 34 H 7.087945 6.864982 7.521710 4.009860 3.876416 35 H 6.963196 7.296369 7.842384 3.936331 4.495477 36 H 6.766398 3.750248 5.237760 6.208496 4.658735 37 H 4.092228 4.643245 4.088376 7.214156 6.415300 38 C 6.348309 5.461617 6.717733 4.336658 5.046706 39 C 6.382030 5.235158 6.534282 5.471648 5.974912 40 C 7.648734 6.549094 7.985530 3.649314 4.728705 41 C 7.673665 6.150855 7.648866 5.964160 6.538994 42 H 5.563073 4.628585 5.698010 6.204665 6.510723 43 C 8.757133 7.303986 8.922853 4.347554 5.420105 44 H 7.919449 7.010980 8.376906 2.962567 4.307867 45 C 8.768378 7.128675 8.774126 5.482173 6.292951 46 H 7.947153 6.322645 7.782013 6.958639 7.407431 47 H 9.740901 8.224319 9.909216 4.329493 5.573076 48 H 9.758746 7.945308 9.669576 6.212612 7.018147 49 H 5.019659 6.096387 6.357347 5.562251 6.291063 50 H 10.146994 8.616919 10.116240 2.447041 2.705518 26 27 28 29 30 26 C 0.000000 27 C 1.531091 0.000000 28 H 7.456423 7.121859 0.000000 29 H 4.876325 3.964505 4.275818 0.000000 30 H 4.368176 4.859703 4.279388 4.282695 0.000000 31 H 1.091158 2.183914 7.895248 5.672911 4.853182 32 H 1.095262 2.154578 8.317819 5.494788 4.993986 33 H 2.156590 1.094088 6.491024 3.707066 4.726140 34 H 2.141863 2.798448 5.659848 4.260202 2.502413 35 H 2.190538 3.411548 6.858944 5.216208 2.890733 36 H 6.801178 6.010020 2.473966 2.461638 4.940855 37 H 6.484293 6.671819 2.474116 4.938931 2.465732 38 C 5.951506 6.055901 7.890429 5.324009 5.402957 39 C 7.278557 7.261514 8.268148 5.930583 6.327935 40 C 5.546359 5.591672 8.706973 5.580485 6.056353 41 C 8.101576 7.950483 9.355309 6.681292 7.611846 42 H 7.814967 7.831795 7.886080 6.103127 6.220115 43 C 6.583949 6.455983 9.745236 6.370985 7.385752 44 H 4.617604 4.790903 8.691746 5.484326 5.714656 45 C 7.799141 7.595352 10.042113 6.881616 8.075159 46 H 9.132942 8.935093 9.807798 7.351152 8.389002 47 H 6.612812 6.442599 10.464255 6.845094 8.022320 48 H 8.651165 8.366851 10.952133 7.674321 9.128506 49 H 5.845313 6.549238 7.731511 6.376727 4.296818 50 H 2.188711 1.091210 8.082873 4.713985 5.946523 31 32 33 34 35 31 H 0.000000 32 H 1.759926 0.000000 33 H 2.475599 3.053658 0.000000 34 H 2.424346 3.044090 2.652265 0.000000 35 H 2.654858 2.455180 3.792072 1.765558 0.000000 36 H 7.399773 7.593798 5.428043 5.579495 6.822863 37 H 6.842355 7.267913 6.217327 4.432335 5.284890 38 C 6.993930 5.641108 6.727923 6.038688 5.210445 39 C 8.332437 7.007254 7.870883 7.243607 6.522984 40 C 6.593888 5.046138 6.421638 6.128870 5.229031 41 C 9.176128 7.736152 8.624093 8.317746 7.603075 42 H 8.842721 7.648808 8.336989 7.491465 6.848803 43 C 7.626712 6.011394 7.320746 7.363481 6.522615 44 H 5.635237 4.025070 5.698084 5.426193 4.435494 45 C 8.864314 7.305439 8.378664 8.370844 7.603541 46 H 10.210741 8.800111 9.563349 9.256059 8.594067 47 H 7.609494 5.934531 7.380251 7.683934 6.832704 48 H 9.707520 8.117638 9.166806 9.341132 8.594661 49 H 6.656401 5.613763 7.111091 5.413703 4.195073 50 H 2.587781 2.473409 1.763392 3.814540 4.290531 36 37 38 39 40 36 H 0.000000 37 H 4.281863 0.000000 38 C 7.139562 7.149047 0.000000 39 C 7.490739 7.746661 1.396318 0.000000 40 C 7.700651 8.015915 1.397196 2.396470 0.000000 41 C 8.323840 9.027064 2.424150 1.388740 2.771463 42 H 7.341230 7.366124 2.152458 1.084981 3.384810 43 C 8.512895 9.258517 2.424460 2.772821 1.387070 44 H 7.723328 7.864404 2.151731 3.383799 1.085100 45 C 8.802177 9.714012 2.801056 2.403794 2.402840 46 H 8.791644 9.608774 3.402269 2.145729 3.854261 47 H 9.110614 9.994965 3.403129 3.855669 2.145186 48 H 9.586992 10.736761 3.883835 3.385935 3.384549 49 H 7.814092 6.184657 2.766656 3.602557 3.606298 50 H 6.798588 7.743491 6.676196 7.867833 6.015694 41 42 43 44 45 41 C 0.000000 42 H 2.138896 0.000000 43 C 2.402907 3.857708 0.000000 44 H 3.856513 4.288065 2.138248 0.000000 45 C 1.387503 3.381561 1.388882 3.381676 0.000000 46 H 1.082805 2.458865 3.385127 4.939312 2.145354 47 H 3.384757 4.940552 1.082849 2.459854 2.146325 48 H 2.145718 4.274512 2.146336 4.274349 1.082780 49 H 4.843292 3.629820 4.845221 3.631062 5.358781 50 H 8.410929 8.533038 6.704648 5.179540 7.891147 46 47 48 49 50 46 H 0.000000 47 H 4.280366 0.000000 48 H 2.472705 2.472670 0.000000 49 H 5.630560 5.633619 6.408447 0.000000 50 H 9.401828 6.517305 8.561622 7.366270 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338591 0.1917526 0.1288531 Leave Link 202 at Sun May 1 06:05:36 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.8498238636 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= 50 NActive= 50 NUniq= 50 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= -0.0044314626 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.8453924010 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3809 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.28D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 238 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 409.878 Ang**2 GePol: Cavity volume = 526.897 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095524879 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.8358399130 Hartrees. Leave Link 301 at Sun May 1 06:05:37 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62594 LenP2D= 133648. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.87D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 06:05:42 2016, MaxMem= 1073741824 cpu: 18.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 06:05:42 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000144 -0.000118 -0.000144 Rot= 1.000000 0.000041 -0.000070 0.000003 Ang= 0.01 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= -1558.86035335227 Leave Link 401 at Sun May 1 06:06:07 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43525443. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1935. Iteration 1 A*A^-1 deviation from orthogonality is 6.93D-15 for 1982 566. Iteration 1 A^-1*A deviation from unit magnitude is 1.80D-14 for 1927. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-14 for 3103 3088. E= -1559.44519821643 DIIS: error= 7.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44519821643 IErMin= 1 ErrMin= 7.23D-04 ErrMax= 7.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=1.75D-03 OVMax= 4.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.39D-05 CP: 1.00D+00 E= -1559.44561875590 Delta-E= -0.000420539475 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44561875590 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-06 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.129D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.129D+00 0.113D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.93D-06 MaxDP=3.30D-04 DE=-4.21D-04 OVMax= 1.44D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.56D-06 CP: 1.00D+00 1.12D+00 E= -1559.44563821969 Delta-E= -0.000019463781 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44563821969 IErMin= 3 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-07 BMatP= 7.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.135D+00 0.892D+00 Coeff: -0.266D-01 0.135D+00 0.892D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=9.71D-05 DE=-1.95D-05 OVMax= 4.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.14D+00 1.13D+00 E= -1559.44563880647 Delta-E= -0.000000586780 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44563880647 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 5.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-02-0.677D-01 0.451D+00 0.615D+00 Coeff: 0.182D-02-0.677D-01 0.451D+00 0.615D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=8.48D-07 MaxDP=6.63D-05 DE=-5.87D-07 OVMax= 1.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.70D-07 CP: 1.00D+00 1.14D+00 1.21D+00 8.29D-01 E= -1559.44563911945 Delta-E= -0.000000312982 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44563911945 IErMin= 5 ErrMin= 3.04D-06 ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.379D-01 0.121D+00 0.250D+00 0.665D+00 Coeff: 0.253D-02-0.379D-01 0.121D+00 0.250D+00 0.665D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=1.44D-05 DE=-3.13D-07 OVMax= 4.92D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 1.14D+00 1.24D+00 9.22D-01 9.05D-01 E= -1559.44563913780 Delta-E= -0.000000018356 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44563913780 IErMin= 6 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.897D-03-0.733D-02-0.122D-01 0.185D-01 0.304D+00 0.696D+00 Coeff: 0.897D-03-0.733D-02-0.122D-01 0.185D-01 0.304D+00 0.696D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.17D-05 DE=-1.84D-08 OVMax= 3.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.59D-08 CP: 1.00D+00 1.14D+00 1.25D+00 9.38D-01 1.02D+00 CP: 9.73D-01 E= -1559.44563914128 Delta-E= -0.000000003472 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44563914128 IErMin= 7 ErrMin= 3.48D-07 ErrMax= 3.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 2.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-04 0.307D-02-0.206D-01-0.304D-01 0.958D-02 0.234D+00 Coeff-Com: 0.804D+00 Coeff: -0.642D-04 0.307D-02-0.206D-01-0.304D-01 0.958D-02 0.234D+00 Coeff: 0.804D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.35D-08 MaxDP=5.39D-06 DE=-3.47D-09 OVMax= 1.32D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.14D+00 1.26D+00 9.52D-01 1.06D+00 CP: 1.09D+00 1.02D+00 E= -1559.44563914194 Delta-E= -0.000000000666 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44563914194 IErMin= 8 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.259D-02-0.101D-01-0.191D-01-0.294D-01 0.517D-01 Coeff-Com: 0.424D+00 0.580D+00 Coeff: -0.141D-03 0.259D-02-0.101D-01-0.191D-01-0.294D-01 0.517D-01 Coeff: 0.424D+00 0.580D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.02D-06 DE=-6.66D-10 OVMax= 3.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.42D-09 CP: 1.00D+00 1.14D+00 1.26D+00 9.55D-01 1.07D+00 CP: 1.10D+00 1.12D+00 1.00D+00 E= -1559.44563914160 Delta-E= 0.000000000340 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.44563914194 IErMin= 9 ErrMin= 5.85D-08 ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-12 BMatP= 6.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-04 0.472D-03-0.548D-03-0.250D-02-0.121D-01-0.127D-01 Coeff-Com: 0.373D-01 0.204D+00 0.786D+00 Coeff: -0.386D-04 0.472D-03-0.548D-03-0.250D-02-0.121D-01-0.127D-01 Coeff: 0.373D-01 0.204D+00 0.786D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.18D-09 MaxDP=4.99D-07 DE= 3.40D-10 OVMax= 1.65D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44563914 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0037 KE= 1.553639122446D+03 PE=-8.765736737725D+03 EE= 3.098816136224D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.99 (included in total energy above) Leave Link 502 at Sun May 1 07:26:06 2016, MaxMem= 1073741824 cpu: 19177.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 07:26:06 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.44047892D+02 Leave Link 801 at Sun May 1 07:26:06 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 07:26:06 2016, MaxMem= 1073741824 cpu: 0.1 (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 Sun May 1 07:26:07 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 07:26:07 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 07:26:07 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62594 LenP2D= 133648. 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 = 260 Leave Link 701 at Sun May 1 07:27:06 2016, MaxMem= 1073741824 cpu: 235.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 07:27:06 2016, MaxMem= 1073741824 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 Sun May 1 07:47:26 2016, MaxMem= 1073741824 cpu: 4872.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.08306228D-01-1.40337464D-01 6.60780247D-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 0.000123826 -0.000045400 0.000016144 2 6 0.000054495 -0.000041275 0.000012429 3 6 0.000010560 -0.000050826 0.000007252 4 6 0.000059295 -0.000005397 0.000013899 5 6 0.000022226 -0.000049185 0.000017734 6 6 0.000060650 -0.000013908 0.000027429 7 6 0.000029953 -0.000025376 0.000020871 8 8 -0.000003492 0.000099844 0.000053555 9 14 -0.000027258 0.000092223 0.000026520 10 1 0.000000533 0.000019901 -0.000017972 11 6 0.000259908 0.000069230 -0.000151798 12 6 -0.000066229 0.000042381 -0.000023821 13 6 -0.000003965 0.000031649 0.000000824 14 6 -0.000006694 0.000048364 -0.000014567 15 6 -0.000007259 0.000009812 -0.000010602 16 6 -0.000008829 0.000039599 -0.000027852 17 6 -0.000007503 0.000003395 -0.000022680 18 6 -0.000011111 0.000019286 -0.000035836 19 1 0.000000426 0.000003074 0.000003091 20 1 0.000000965 -0.000002683 -0.000001842 21 1 -0.000001421 0.000003990 0.000000374 22 1 -0.000000916 -0.000000398 -0.000005196 23 1 -0.000001467 0.000001682 -0.000002897 24 1 0.000106007 -0.000027191 0.000014259 25 1 -0.000021306 0.000026767 -0.000046714 26 6 -0.000123804 -0.000173991 -0.000189901 27 6 -0.000115390 0.000035902 -0.000051783 28 1 0.000001086 -0.000001352 0.000001186 29 1 0.000011070 -0.000012803 -0.000010934 30 1 0.000008674 0.000001355 0.000019281 31 1 -0.000066446 -0.000083875 -0.000003186 32 1 0.000260293 -0.000106617 0.000080232 33 1 -0.000219837 0.000042079 -0.000072246 34 1 -0.000428844 0.000090277 -0.000014665 35 1 0.000142795 0.000098582 0.000360739 36 1 -0.000000159 -0.000003359 -0.000005692 37 1 0.000000887 0.000002682 0.000007118 38 6 -0.000011268 0.000018984 0.000016893 39 6 -0.000006455 0.000012456 0.000010954 40 6 -0.000020570 0.000014333 0.000022412 41 6 -0.000004802 0.000003255 0.000011563 42 1 0.000000216 0.000001164 0.000000526 43 6 -0.000016743 0.000004734 0.000023798 44 1 -0.000000613 0.000001338 0.000000081 45 6 -0.000010207 0.000000540 0.000019102 46 1 0.000000707 0.000000568 0.000000005 47 1 -0.000001175 -0.000000129 0.000001004 48 1 0.000000459 -0.000000439 0.000000403 49 1 -0.000001601 0.000001841 0.000001857 50 1 0.000040332 -0.000197087 -0.000081351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428844 RMS 0.000075026 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 07:47:26 2016, MaxMem= 1073741824 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 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 0.402896 1.669470 -0.115577 2 6 1.882232 0.742571 0.420040 3 6 2.166894 0.569077 1.770251 4 6 2.668234 0.096957 -0.528761 5 6 3.243896 -0.210155 2.166847 6 6 3.724778 -0.711258 -0.133581 7 6 4.020506 -0.856664 1.214681 8 8 -0.423315 0.903415 -1.345852 9 14 -1.225612 -0.546902 -1.321572 10 1 -0.445734 0.925486 0.807332 11 6 1.219293 2.808316 -1.425289 12 6 0.111803 3.164103 0.964504 13 6 -0.113181 -1.924206 -0.733246 14 6 0.522933 -2.750326 -1.662084 15 6 0.183444 -2.104986 0.621817 16 6 1.432395 -3.719471 -1.257199 17 6 1.094320 -3.066218 1.031612 18 6 1.721556 -3.873661 0.090343 19 1 0.309294 -2.635279 -2.719553 20 1 -0.293875 -1.475674 1.366213 21 1 1.915394 -4.350952 -1.992407 22 1 1.321288 -3.182961 2.083892 23 1 2.435206 -4.623052 0.409691 24 1 -0.966770 3.350332 0.902855 25 1 0.313968 2.878335 1.997973 26 6 0.844223 4.244392 -1.080076 27 6 0.902335 4.348595 0.446359 28 1 4.849480 -1.480649 1.523780 29 1 1.535587 1.030410 2.521435 30 1 2.440700 0.209666 -1.583273 31 1 1.502174 4.971175 -1.559151 32 1 -0.175783 4.460060 -1.415749 33 1 1.943223 4.274933 0.775226 34 1 2.302539 2.694821 -1.324452 35 1 0.943658 2.529595 -2.439502 36 1 3.467867 -0.325343 3.219928 37 1 4.315260 -1.228948 -0.878824 38 6 -2.761502 -0.420180 -0.267093 39 6 -3.330786 -1.550148 0.323494 40 6 -3.395668 0.810926 -0.081709 41 6 -4.495005 -1.455213 1.074614 42 1 -2.855837 -2.518315 0.204085 43 6 -4.558559 0.912113 0.667564 44 1 -2.972815 1.705241 -0.527622 45 6 -5.109772 -0.223356 1.247107 46 1 -4.920436 -2.341820 1.527827 47 1 -5.035823 1.874864 0.801328 48 1 -6.016684 -0.146602 1.833649 49 1 -1.570510 -0.815791 -2.732740 50 1 0.508812 5.300100 0.807630 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36866 NET REACTION COORDINATE UP TO THIS POINT = 1.11005 # 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 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 07:47:26 2016, MaxMem= 1073741824 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 0.409193 1.665330 -0.113904 2 6 0 1.888428 0.738218 0.422240 3 6 0 2.169318 0.561441 1.772764 4 6 0 2.677465 0.096035 -0.526248 5 6 0 3.246475 -0.217004 2.170254 6 6 0 3.733166 -0.712923 -0.130229 7 6 0 4.025763 -0.860901 1.218419 8 8 0 -0.426690 0.910471 -1.342430 9 14 0 -1.227307 -0.541466 -1.319595 10 1 0 -0.434705 0.917435 0.811767 11 6 0 1.233676 2.801547 -1.420417 12 6 0 0.105442 3.161629 0.958796 13 6 0 -0.113711 -1.919002 -0.733759 14 6 0 0.522238 -2.743338 -1.664362 15 6 0 0.182532 -2.103267 0.620953 16 6 0 1.431257 -3.713779 -1.261568 17 6 0 1.093133 -3.065658 1.028631 18 6 0 1.720295 -3.871104 0.085634 19 1 0 0.308795 -2.625891 -2.721605 20 1 0 -0.294794 -1.475728 1.366776 21 1 0 1.914077 -4.343750 -1.998179 22 1 0 1.319870 -3.184873 2.080682 23 1 0 2.433722 -4.621397 0.403362 24 1 0 -0.975396 3.334457 0.899704 25 1 0 0.314118 2.882692 1.992896 26 6 0 0.832835 4.234660 -1.092329 27 6 0 0.880937 4.353360 0.433449 28 1 0 4.854479 -1.484921 1.528143 29 1 0 1.534677 1.019723 2.523115 30 1 0 2.453311 0.212195 -1.581099 31 1 0 1.481637 4.967636 -1.574419 32 1 0 -0.188563 4.429967 -1.436194 33 1 0 1.921184 4.298556 0.767848 34 1 0 2.316434 2.704968 -1.298581 35 1 0 0.980274 2.511539 -2.437367 36 1 0 3.468272 -0.334205 3.223576 37 1 0 4.325778 -1.228721 -0.875097 38 6 0 -2.763086 -0.417388 -0.265068 39 6 0 -3.331374 -1.548246 0.324793 40 6 0 -3.398172 0.813110 -0.078906 41 6 0 -4.495558 -1.454684 1.076100 42 1 0 -2.855693 -2.515958 0.204643 43 6 0 -4.561019 0.912891 0.670630 44 1 0 -2.976141 1.707922 -0.524552 45 6 0 -5.111228 -0.223385 1.249504 46 1 0 -4.920284 -2.341906 1.528767 47 1 0 -5.039062 1.875164 0.805043 48 1 0 -6.018122 -0.147729 1.836215 49 1 0 -1.571703 -0.807897 -2.731301 50 1 0 0.471250 5.301789 0.784795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.826232 0.000000 3 C 2.806444 1.390706 0.000000 4 C 2.788865 1.390902 2.400057 0.000000 5 C 4.100089 2.410869 1.387170 2.773606 0.000000 6 C 4.087193 2.411242 2.773266 1.387713 2.403129 7 C 4.608308 2.785548 2.403485 2.403642 1.388483 8 O 1.666670 2.916077 4.070075 3.311380 5.205986 9 Si 3.000295 3.792016 4.723997 4.035226 5.683225 10 H 1.458896 2.362371 2.798426 3.485769 4.084547 11 C 1.917742 2.842783 4.011223 3.194348 5.104501 12 C 1.865975 3.056118 3.418057 4.268316 4.769579 13 C 3.674926 3.522175 4.200890 3.448782 4.756148 14 C 4.674724 4.282711 5.044628 3.741970 5.339299 15 C 3.846260 3.320181 3.517763 3.518194 3.917406 16 C 5.594333 4.781683 5.294281 4.075342 5.224926 17 C 4.914815 3.933151 3.855873 3.863167 3.749002 18 C 5.693058 4.624653 4.763978 4.126592 4.475188 19 H 5.022425 4.867877 5.815495 4.223632 6.193786 20 H 3.543199 3.249640 3.222845 3.858536 3.843247 21 H 6.474890 5.628986 6.192419 4.739307 6.015077 22 H 5.400926 4.297013 3.853731 4.404940 3.539502 23 H 6.624894 5.387316 5.367213 4.814327 4.814681 24 H 2.393841 3.894859 4.282650 5.085677 5.661393 25 H 2.435081 3.089366 2.979670 4.438125 4.270631 26 C 2.781769 3.953897 4.846389 4.566325 6.023904 27 C 2.783459 3.752922 4.222836 4.719465 5.431435 28 H 5.690427 3.868181 3.384896 3.385164 2.146066 29 H 2.938944 2.148967 1.084352 3.384935 2.141088 30 H 2.905629 2.146896 3.383936 1.084643 3.858235 31 H 3.766757 4.694689 5.575939 5.124565 6.634585 32 H 3.122336 4.625655 5.551803 5.274949 6.811776 33 H 3.161879 3.577223 3.877816 4.461819 4.910542 34 H 2.474242 2.648117 3.748268 2.744699 4.629872 35 H 2.537850 3.485221 4.789772 3.516745 5.814705 36 H 4.949230 3.390203 2.143436 3.856380 1.082782 37 H 4.928953 3.390074 3.855666 2.143270 3.385650 38 C 3.797884 4.841942 5.425816 5.470961 6.487354 39 C 4.950896 5.699452 6.066714 6.287613 6.960318 40 C 3.901735 5.310828 5.872731 6.134140 7.090217 41 C 5.933564 6.781713 6.997905 7.511624 7.916318 42 H 5.314520 5.757056 6.097551 6.162187 6.810673 43 C 5.087698 6.456592 6.829031 7.382101 8.030099 44 H 3.410415 5.049829 5.750463 5.878898 7.048990 45 C 5.991760 7.113666 7.341397 7.994940 8.408271 46 H 6.867288 7.554477 7.664947 8.239686 8.463017 47 H 5.529194 7.030598 7.390745 8.030095 8.653964 48 H 6.957049 8.080703 8.218341 9.014094 9.270876 49 H 4.109935 4.930294 6.013063 4.871835 6.898495 50 H 3.746377 4.792288 5.131318 5.803972 6.330754 6 7 8 9 10 6 C 0.000000 7 C 1.387935 0.000000 8 O 4.627012 5.433235 0.000000 9 Si 5.103948 5.842799 1.658201 0.000000 10 H 4.573464 4.819089 2.154223 2.701724 0.000000 11 C 4.501503 5.307799 2.517749 4.152389 3.363929 12 C 5.418349 5.622906 3.262900 4.547548 2.312960 13 C 4.076437 4.697427 2.911074 1.865718 3.246084 14 C 4.097097 4.912095 3.788723 2.833375 4.521970 15 C 3.886429 4.082997 3.648101 2.862271 3.089018 16 C 3.947638 4.584835 4.984194 4.139432 5.406355 17 C 3.721303 3.673866 4.872514 4.155737 4.271575 18 C 3.751314 3.957234 5.432529 4.663638 5.301075 19 H 4.701169 5.696913 3.866383 2.944498 5.058919 20 H 4.364328 4.366604 3.612636 2.993161 2.460658 21 H 4.470036 5.189986 5.789303 4.978567 6.410354 22 H 4.101543 3.669631 5.616049 5.003758 4.638708 23 H 4.153245 4.164161 6.467713 5.746090 6.250866 24 H 6.293855 6.535611 3.347230 4.473424 2.478321 25 H 5.396851 5.328284 3.944978 5.007339 2.412061 26 C 5.815164 6.441978 3.563591 5.206458 4.029419 27 C 5.841247 6.139595 4.088658 5.610453 3.698597 28 H 2.145582 1.082636 6.470613 6.781434 5.853202 29 H 3.856897 3.382971 4.336051 4.983201 2.611062 30 H 2.144504 3.385475 2.973038 3.766077 3.816256 31 H 6.278839 6.945816 4.489556 6.144389 5.076453 32 H 6.598092 7.266416 3.528788 5.080131 4.177534 33 H 5.404141 5.590372 4.630864 6.139725 4.121179 34 H 3.879968 4.687485 3.278242 4.806025 3.900975 35 H 4.826847 5.832077 2.396216 3.929843 3.885898 36 H 3.385500 2.146826 6.129303 6.536959 4.755698 37 H 1.082618 2.146650 5.232637 5.613078 5.487594 38 C 6.504369 6.963182 2.895283 1.867094 2.891830 39 C 7.128291 7.443015 4.154770 2.853895 3.835025 40 C 7.292968 7.720115 3.230430 2.843737 3.096178 41 C 8.349690 8.543169 5.291402 4.153887 4.710344 42 H 6.839309 7.149922 4.475926 2.978853 4.244758 43 C 8.489885 8.785171 4.598380 4.146056 4.128730 44 H 7.143583 7.659207 2.793663 2.958083 2.978172 45 C 8.964743 9.159257 5.472536 4.667578 4.833524 46 H 8.960360 9.073116 6.246129 4.999283 5.590869 47 H 9.193743 9.477763 5.178441 4.988353 4.702913 48 H 9.963632 10.088107 6.518258 5.750311 5.775692 49 H 5.908995 6.850891 2.488535 1.477331 4.101568 50 H 6.903197 7.127506 4.961356 6.438725 4.477057 11 12 13 14 15 11 C 0.000000 12 C 2.657673 0.000000 13 C 4.956867 5.359625 0.000000 14 C 5.595659 6.474821 1.396418 0.000000 15 C 5.415653 5.276288 1.398913 2.397447 0.000000 16 C 6.520256 7.345681 2.426259 1.389357 2.774337 17 C 6.359378 6.305515 2.424316 2.771646 1.386215 18 C 6.857788 7.268390 2.801015 2.402017 2.403441 19 H 5.657346 6.861639 2.151682 1.084949 3.385523 20 H 5.329141 4.672442 2.154421 3.385583 1.085310 21 H 7.200834 8.267138 3.404421 2.147083 3.857183 22 H 6.935585 6.558319 3.402743 3.854416 2.143413 23 H 7.737336 8.142781 3.883993 3.384725 3.384698 24 H 3.247608 1.096163 5.568620 6.764387 5.566628 25 H 3.535941 1.091199 5.538407 6.713499 5.172942 26 C 1.523853 2.426439 6.236351 7.008291 6.597540 27 C 2.443230 1.515785 6.457107 7.408954 6.496997 28 H 6.338614 6.668428 5.476088 5.526664 4.799212 29 H 4.337851 3.012900 4.686205 5.720195 3.898665 30 H 2.866718 4.545626 3.442323 3.531451 3.920055 31 H 2.185668 3.401874 7.118822 7.770949 7.516980 32 H 2.162120 2.726003 6.388147 7.212045 6.859498 33 H 2.739016 2.150809 6.712201 7.580300 6.635346 34 H 1.093863 3.192612 5.254115 5.747779 5.599756 35 H 1.087429 3.566773 4.871219 5.331141 5.593402 36 H 6.032664 5.353383 5.568006 6.194754 4.549651 37 H 5.108965 6.359997 4.495056 4.169402 4.491044 38 C 5.260273 4.747174 3.081185 4.261622 3.507689 39 C 6.542640 5.864861 3.407542 4.498367 3.569775 40 C 5.216085 4.343694 4.322146 5.525541 4.670813 41 C 7.561231 6.518689 4.763586 5.860805 4.744717 42 H 6.902146 6.447640 2.958956 3.867209 3.094259 43 C 6.443445 5.188037 5.456232 6.682791 5.621472 44 H 4.440850 3.716146 4.625132 5.775078 5.080802 45 C 7.519076 6.225471 5.637696 6.824714 5.652692 46 H 8.545409 7.474737 5.329260 6.322837 5.188430 47 H 6.719978 5.305145 6.404896 7.639148 6.567103 48 H 8.478942 7.015680 6.678641 7.859233 6.614310 49 H 4.755697 5.673338 2.711174 3.044483 3.999115 50 H 3.419864 2.178158 7.401892 8.409817 7.412493 16 17 18 19 20 16 C 0.000000 17 C 2.404038 0.000000 18 C 1.386813 1.389719 0.000000 19 H 2.138954 3.856533 3.379864 0.000000 20 H 3.859575 2.137419 3.382268 4.289761 0.000000 21 H 1.082854 3.386597 2.145512 2.459942 4.942426 22 H 3.385673 1.082789 2.147433 4.939300 2.457230 23 H 2.144925 2.146733 1.082991 4.273497 4.274131 24 H 7.755044 6.727326 7.736251 7.091457 4.880498 25 H 7.439957 6.076146 7.157426 7.250588 4.445068 26 C 7.972730 7.606633 8.238846 7.070807 6.318803 27 C 8.261638 7.445878 8.274498 7.680603 6.019278 28 H 4.946590 4.110471 4.194975 6.326564 5.151809 29 H 6.061400 4.372504 5.467720 6.503874 3.303235 30 H 4.069393 4.405121 4.470866 3.735563 4.369340 31 H 8.687196 8.453438 8.996447 7.768735 7.302278 32 H 8.305113 7.993904 8.652600 7.189212 6.537978 33 H 8.279859 7.415209 8.200555 7.919850 6.213825 34 H 6.479600 6.341333 6.746566 5.871428 5.603647 35 H 6.351415 6.567420 6.902992 5.188917 5.656465 36 H 5.973900 4.233192 5.041008 7.111912 4.348730 37 H 3.834466 4.177141 3.833241 4.636575 5.141662 38 C 5.426944 4.853598 5.670260 4.510933 3.142525 39 C 5.467058 4.730136 5.565270 4.867513 3.211200 40 C 6.724195 6.036828 6.940291 5.705453 4.118219 41 C 6.759832 5.816438 6.742175 6.235069 4.210861 42 H 4.686416 4.071161 4.773914 4.311496 2.998472 43 C 7.813247 6.922893 7.917306 6.909799 4.938704 44 H 7.025894 6.462076 7.318085 5.865132 4.571910 45 C 7.828949 6.827986 7.831357 7.135712 4.977967 46 H 7.071780 6.077428 6.965513 6.744596 4.708680 47 H 8.796146 7.878168 8.900902 7.829196 5.835418 48 H 8.820783 7.728936 8.764197 8.181986 5.894102 49 H 4.429675 5.131853 5.306185 2.615620 4.344045 50 H 9.294605 8.394067 9.283906 8.670025 6.845455 21 22 23 24 25 21 H 0.000000 22 H 4.281726 0.000000 23 H 2.472755 2.473392 0.000000 24 H 8.700669 7.011749 8.669721 0.000000 25 H 8.408924 6.150983 7.958058 1.749860 0.000000 26 C 8.693604 8.084223 9.123029 2.836945 3.408151 27 C 9.089550 7.728583 9.108145 2.168302 2.217211 28 H 5.408680 3.960883 4.118577 7.590045 6.317192 29 H 7.025161 4.233263 6.092936 3.780731 2.289443 30 H 4.606665 5.121855 5.225139 5.259177 4.947842 31 H 9.331049 8.935845 9.837054 3.850398 4.293696 32 H 9.039637 8.522298 9.601434 2.697344 3.795445 33 H 9.074161 7.621470 8.942097 3.055659 2.467402 34 H 7.094769 6.863146 7.522366 4.008099 3.856770 35 H 6.932522 7.278544 7.814156 3.954476 4.495414 36 H 6.764518 3.748086 5.234875 6.213345 4.670298 37 H 4.096465 4.647433 4.089570 7.216298 6.420476 38 C 6.347901 5.461872 6.717686 4.316117 5.045603 39 C 6.381676 5.234096 6.533510 5.451784 5.975399 40 C 7.648320 6.550390 7.986078 3.631075 4.728280 41 C 7.673415 6.149954 7.648239 5.946303 6.541126 42 H 5.562729 4.626262 5.696515 6.184333 6.510835 43 C 8.756808 7.305120 8.923350 4.332799 5.421759 44 H 7.918872 7.013016 8.377823 2.945692 4.306209 45 C 8.768110 7.128835 8.774094 5.466782 6.295612 46 H 7.947025 6.320975 7.781004 6.941107 7.410183 47 H 9.740589 8.226010 9.910053 4.318782 5.575182 48 H 9.758532 7.945448 9.669562 6.199336 7.021771 49 H 5.019002 6.096423 6.357068 5.540656 6.284489 50 H 10.142145 8.626871 10.122569 2.444664 2.708547 26 27 28 29 30 26 C 0.000000 27 C 1.531144 0.000000 28 H 7.466866 7.146532 0.000000 29 H 4.888746 3.988385 4.276014 0.000000 30 H 4.364065 4.866212 4.279393 4.282589 0.000000 31 H 1.091150 2.183966 7.914382 5.690221 4.853701 32 H 1.095282 2.155288 8.318982 5.502313 4.978966 33 H 2.156117 1.094047 6.529232 3.739130 4.743317 34 H 2.140926 2.788867 5.655724 4.249301 2.512463 35 H 2.190893 3.412295 6.834210 5.209536 2.861820 36 H 6.815210 6.037580 2.473906 2.462226 4.941013 37 H 6.488171 6.688710 2.474010 4.938987 2.465930 38 C 5.937723 6.043746 7.898261 5.320716 5.416559 39 C 7.265733 7.251506 8.274071 5.924993 6.339886 40 C 5.534930 5.577334 8.716065 5.580878 6.071040 41 C 8.090889 7.940597 9.361006 6.676846 7.624038 42 H 7.801167 7.823189 7.890592 6.095220 6.230346 43 C 6.575396 6.442668 9.753791 6.371862 7.400141 44 H 4.605982 4.774219 8.702092 5.487200 5.729959 45 C 7.790394 7.584102 10.049101 6.880077 8.088528 46 H 9.122486 8.926393 9.812258 7.345461 8.400274 47 H 6.606544 6.428525 10.473548 6.848182 8.037089 48 H 8.643918 8.356111 10.958852 7.673301 9.141814 49 H 5.821977 6.532202 7.739317 6.371709 4.308629 50 H 2.189315 1.091240 8.113242 4.742227 5.952310 31 32 33 34 35 31 H 0.000000 32 H 1.760046 0.000000 33 H 2.475294 3.053866 0.000000 34 H 2.427476 3.044597 2.639294 0.000000 35 H 2.651123 2.459450 3.788422 1.766231 0.000000 36 H 7.421387 7.601528 5.466859 5.568951 6.806958 37 H 6.853687 7.260499 6.247569 4.437421 5.255723 38 C 6.980727 5.612179 6.726769 6.051345 5.225920 39 C 8.320384 6.979783 7.872151 7.254165 6.534653 40 C 6.580970 5.022497 6.415673 6.141942 5.255263 41 C 9.165058 7.713037 8.623767 8.327367 7.619718 42 H 8.830723 7.619173 8.341064 7.501243 6.853509 43 C 7.615437 5.993905 7.313763 7.374869 6.551431 44 H 5.621364 4.001401 5.689066 5.441008 4.467424 45 C 8.853649 7.286926 8.374650 8.380821 7.627531 46 H 10.200184 8.777155 9.564539 9.264714 8.608295 47 H 7.598996 5.922627 7.370159 7.695267 6.866630 48 H 9.697720 8.102328 9.162065 9.350383 8.620485 49 H 6.634609 5.570063 7.107753 5.432358 4.197337 50 H 2.588132 2.475524 1.763257 3.806395 4.292660 36 37 38 39 40 36 H 0.000000 37 H 4.281891 0.000000 38 C 7.141945 7.161172 0.000000 39 C 7.490796 7.757177 1.396327 0.000000 40 C 7.705243 8.028847 1.397181 2.396547 0.000000 41 C 8.324044 9.037377 2.424082 1.388719 2.771495 42 H 7.339383 7.375388 2.152487 1.084976 3.384875 43 C 8.517177 9.270972 2.424404 2.772873 1.387074 44 H 7.729761 7.878119 2.151665 3.383815 1.085080 45 C 8.804378 9.725313 2.800953 2.403794 2.402823 46 H 8.790399 9.618077 3.402223 2.145713 3.854292 47 H 9.116214 10.007857 3.403087 3.855720 2.145191 48 H 9.589120 10.747838 3.883731 3.385921 3.384530 49 H 7.815772 6.197004 2.766622 3.603369 3.605392 50 H 6.833317 7.762743 6.653730 7.848218 5.988876 41 42 43 44 45 41 C 0.000000 42 H 2.138900 0.000000 43 C 2.402936 3.857756 0.000000 44 H 3.856525 4.288052 2.138311 0.000000 45 C 1.387521 3.381576 1.388866 3.381689 0.000000 46 H 1.082804 2.458888 3.385141 4.939324 2.145362 47 H 3.384783 4.940600 1.082849 2.459967 2.146314 48 H 2.145719 4.274516 2.146312 4.274379 1.082779 49 H 4.843920 3.631235 4.844611 3.629261 5.358796 50 H 8.390707 8.516002 6.678262 5.149250 7.868136 46 47 48 49 50 46 H 0.000000 47 H 4.280370 0.000000 48 H 2.472688 2.472645 0.000000 49 H 5.631550 5.632684 6.408484 0.000000 50 H 9.383400 6.488891 8.539009 7.339268 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342182 0.1914812 0.1288558 Leave Link 202 at Sun May 1 07:47:27 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.9052641635 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= 50 NActive= 50 NUniq= 50 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= -0.0044312175 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.9008329460 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3808 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.54D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 241 GePol: Fraction of low-weight points (<1% of avg) = 6.33% GePol: Cavity surface area = 409.782 Ang**2 GePol: Cavity volume = 526.943 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095626634 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.8912702826 Hartrees. Leave Link 301 at Sun May 1 07:47:27 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62594 LenP2D= 133644. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.88D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 07:47:32 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 07:47:32 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000157 -0.000121 -0.000150 Rot= 1.000000 0.000042 -0.000032 -0.000035 Ang= 0.01 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= -1558.86025959810 Leave Link 401 at Sun May 1 07:47:57 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43502592. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 5.92D-15 for 3763 3549. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-14 for 3101 3086. E= -1559.44524812774 DIIS: error= 7.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44524812774 IErMin= 1 ErrMin= 7.52D-04 ErrMax= 7.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-04 BMatP= 2.99D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=1.74D-03 OVMax= 4.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.35D-05 CP: 1.00D+00 E= -1559.44567044009 Delta-E= -0.000422312348 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44567044009 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-06 BMatP= 2.99D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.129D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.129D+00 0.113D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=3.27D-04 DE=-4.22D-04 OVMax= 1.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.47D-06 CP: 1.00D+00 1.12D+00 E= -1559.44568986480 Delta-E= -0.000019424710 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44568986480 IErMin= 3 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 7.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-01 0.136D+00 0.891D+00 Coeff: -0.267D-01 0.136D+00 0.891D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=9.80D-05 DE=-1.94D-05 OVMax= 4.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.14D+00 1.13D+00 E= -1559.44569044747 Delta-E= -0.000000582671 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44569044747 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 5.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-02-0.677D-01 0.448D+00 0.618D+00 Coeff: 0.189D-02-0.677D-01 0.448D+00 0.618D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=8.47D-07 MaxDP=6.66D-05 DE=-5.83D-07 OVMax= 1.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.61D-07 CP: 1.00D+00 1.14D+00 1.21D+00 8.22D-01 E= -1559.44569075735 Delta-E= -0.000000309885 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44569075735 IErMin= 5 ErrMin= 2.90D-06 ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.376D-01 0.122D+00 0.251D+00 0.662D+00 Coeff: 0.250D-02-0.376D-01 0.122D+00 0.251D+00 0.662D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=1.40D-05 DE=-3.10D-07 OVMax= 4.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 1.14D+00 1.24D+00 9.14D-01 9.09D-01 E= -1559.44569077469 Delta-E= -0.000000017341 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44569077469 IErMin= 6 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-03-0.737D-02-0.113D-01 0.194D-01 0.309D+00 0.689D+00 Coeff: 0.889D-03-0.737D-02-0.113D-01 0.194D-01 0.309D+00 0.689D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.14D-05 DE=-1.73D-08 OVMax= 3.03D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.45D-08 CP: 1.00D+00 1.14D+00 1.25D+00 9.28D-01 1.03D+00 CP: 9.63D-01 E= -1559.44569077827 Delta-E= -0.000000003572 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44569077827 IErMin= 7 ErrMin= 3.38D-07 ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-04 0.297D-02-0.202D-01-0.298D-01 0.115D-01 0.229D+00 Coeff-Com: 0.806D+00 Coeff: -0.617D-04 0.297D-02-0.202D-01-0.298D-01 0.115D-01 0.229D+00 Coeff: 0.806D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.22D-08 MaxDP=5.34D-06 DE=-3.57D-09 OVMax= 1.29D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.00D+00 1.14D+00 1.25D+00 9.42D-01 1.06D+00 CP: 1.07D+00 1.02D+00 E= -1559.44569077854 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44569077854 IErMin= 8 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.254D-02-0.997D-02-0.189D-01-0.288D-01 0.498D-01 Coeff-Com: 0.426D+00 0.579D+00 Coeff: -0.138D-03 0.254D-02-0.997D-02-0.189D-01-0.288D-01 0.498D-01 Coeff: 0.426D+00 0.579D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=9.91D-07 DE=-2.76D-10 OVMax= 3.21D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.23D-09 CP: 1.00D+00 1.14D+00 1.25D+00 9.44D-01 1.07D+00 CP: 1.09D+00 1.12D+00 1.00D+00 E= -1559.44569077876 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44569077876 IErMin= 9 ErrMin= 5.67D-08 ErrMax= 5.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 6.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-04 0.459D-03-0.546D-03-0.245D-02-0.120D-01-0.128D-01 Coeff-Com: 0.367D-01 0.202D+00 0.789D+00 Coeff: -0.375D-04 0.459D-03-0.546D-03-0.245D-02-0.120D-01-0.128D-01 Coeff: 0.367D-01 0.202D+00 0.789D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=6.06D-09 MaxDP=4.97D-07 DE=-2.16D-10 OVMax= 1.61D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44569078 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0037 KE= 1.553639117854D+03 PE=-8.765841048473D+03 EE= 3.098864969557D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.00 (included in total energy above) Leave Link 502 at Sun May 1 09:07:54 2016, MaxMem= 1073741824 cpu: 19167.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 09:07:55 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.43639014D+02 Leave Link 801 at Sun May 1 09:07:55 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 09:07:55 2016, MaxMem= 1073741824 cpu: 0.1 (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 Sun May 1 09:07:55 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 09:07:55 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 09:07:55 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62594 LenP2D= 133644. 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 = 260 Leave Link 701 at Sun May 1 09:08:54 2016, MaxMem= 1073741824 cpu: 235.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 09:08:54 2016, MaxMem= 1073741824 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 Sun May 1 09:29:14 2016, MaxMem= 1073741824 cpu: 4871.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.04059735D-01-1.44261081D-01 6.59668512D-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 0.000156732 -0.000063713 0.000034065 2 6 0.000066202 -0.000056270 0.000021558 3 6 0.000016102 -0.000068300 0.000015583 4 6 0.000081478 -0.000005390 0.000021500 5 6 0.000027659 -0.000065906 0.000027948 6 6 0.000080145 -0.000015979 0.000037005 7 6 0.000042346 -0.000035480 0.000030446 8 8 -0.000010634 0.000120604 0.000071359 9 14 -0.000030792 0.000124093 0.000034770 10 1 0.000000351 0.000022588 -0.000019035 11 6 0.000283242 0.000038754 -0.000129419 12 6 -0.000085369 0.000042828 -0.000036451 13 6 -0.000004040 0.000043424 -0.000000746 14 6 -0.000006285 0.000063573 -0.000020088 15 6 -0.000007990 0.000013190 -0.000012924 16 6 -0.000010589 0.000052716 -0.000037956 17 6 -0.000010090 0.000004723 -0.000029241 18 6 -0.000012879 0.000024348 -0.000046782 19 1 0.000000424 0.000004509 0.000002246 20 1 0.000000559 -0.000002660 -0.000001319 21 1 -0.000001312 0.000004731 -0.000001105 22 1 -0.000001148 -0.000000649 -0.000005563 23 1 -0.000001836 0.000002033 -0.000004120 24 1 0.000109433 -0.000032254 0.000012167 25 1 -0.000023280 0.000028922 -0.000050796 26 6 -0.000140708 -0.000193476 -0.000194358 27 6 -0.000157431 0.000056137 -0.000087401 28 1 0.000002060 -0.000002239 0.000001868 29 1 0.000009907 -0.000014283 -0.000008988 30 1 0.000009990 0.000004105 0.000018256 31 1 -0.000061468 -0.000072667 -0.000010604 32 1 0.000241645 -0.000096368 0.000084764 33 1 -0.000247996 0.000045540 -0.000078374 34 1 -0.000403214 0.000083028 -0.000028016 35 1 0.000134784 0.000093642 0.000355840 36 1 -0.000000174 -0.000004965 -0.000004648 37 1 0.000003255 0.000002344 0.000007096 38 6 -0.000013704 0.000025168 0.000019884 39 6 -0.000005570 0.000016686 0.000012861 40 6 -0.000024985 0.000018845 0.000026061 41 6 -0.000004553 0.000003978 0.000013647 42 1 0.000000322 0.000001566 0.000000526 43 6 -0.000023237 0.000005540 0.000027576 44 1 0.000000579 0.000003171 0.000001990 45 6 -0.000012926 -0.000000648 0.000021791 46 1 0.000000690 0.000000336 0.000000194 47 1 -0.000001598 -0.000000574 0.000001300 48 1 0.000000034 -0.000000721 0.000000713 49 1 -0.000001625 0.000003041 0.000002248 50 1 0.000037493 -0.000221620 -0.000097326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403214 RMS 0.000078405 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 09:29:14 2016, MaxMem= 1073741824 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 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 0.409193 1.665330 -0.113904 2 6 1.888428 0.738218 0.422240 3 6 2.169318 0.561441 1.772764 4 6 2.677465 0.096035 -0.526248 5 6 3.246475 -0.217004 2.170254 6 6 3.733166 -0.712923 -0.130229 7 6 4.025763 -0.860901 1.218419 8 8 -0.426690 0.910471 -1.342430 9 14 -1.227307 -0.541466 -1.319595 10 1 -0.434705 0.917435 0.811767 11 6 1.233676 2.801547 -1.420417 12 6 0.105442 3.161629 0.958796 13 6 -0.113711 -1.919002 -0.733759 14 6 0.522238 -2.743338 -1.664362 15 6 0.182532 -2.103267 0.620953 16 6 1.431257 -3.713779 -1.261568 17 6 1.093133 -3.065658 1.028631 18 6 1.720295 -3.871104 0.085634 19 1 0.308795 -2.625891 -2.721605 20 1 -0.294794 -1.475728 1.366776 21 1 1.914077 -4.343750 -1.998179 22 1 1.319870 -3.184873 2.080682 23 1 2.433722 -4.621397 0.403362 24 1 -0.975396 3.334457 0.899704 25 1 0.314118 2.882692 1.992896 26 6 0.832835 4.234660 -1.092329 27 6 0.880937 4.353360 0.433449 28 1 4.854479 -1.484921 1.528143 29 1 1.534677 1.019723 2.523115 30 1 2.453311 0.212195 -1.581099 31 1 1.481637 4.967636 -1.574419 32 1 -0.188563 4.429967 -1.436194 33 1 1.921184 4.298556 0.767848 34 1 2.316434 2.704968 -1.298581 35 1 0.980274 2.511539 -2.437367 36 1 3.468272 -0.334205 3.223576 37 1 4.325778 -1.228721 -0.875097 38 6 -2.763086 -0.417388 -0.265068 39 6 -3.331374 -1.548246 0.324793 40 6 -3.398172 0.813110 -0.078906 41 6 -4.495558 -1.454684 1.076100 42 1 -2.855693 -2.515958 0.204643 43 6 -4.561019 0.912891 0.670630 44 1 -2.976141 1.707922 -0.524552 45 6 -5.111228 -0.223385 1.249504 46 1 -4.920284 -2.341906 1.528767 47 1 -5.039062 1.875164 0.805043 48 1 -6.018122 -0.147729 1.836215 49 1 -1.571703 -0.807897 -2.731301 50 1 0.471250 5.301789 0.784795 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36908 NET REACTION COORDINATE UP TO THIS POINT = 1.47913 # 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 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 09:29:14 2016, MaxMem= 1073741824 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 0.415431 1.661297 -0.112016 2 6 0 1.894642 0.733991 0.424681 3 6 0 2.171585 0.553646 1.775517 4 6 0 2.686924 0.095486 -0.523483 5 6 0 3.248863 -0.224058 2.173910 6 6 0 3.741756 -0.714264 -0.126636 7 6 0 4.031006 -0.865116 1.222403 8 8 0 -0.429818 0.917379 -1.338745 9 14 0 -1.228870 -0.536033 -1.317612 10 1 0 -0.423902 0.909684 0.816287 11 6 0 1.247198 2.794741 -1.415725 12 6 0 0.098724 3.159316 0.952870 13 6 0 -0.114179 -1.913856 -0.734323 14 6 0 0.521693 -2.736291 -1.666725 15 6 0 0.181656 -2.101651 0.620028 16 6 0 1.430308 -3.707994 -1.266056 17 6 0 1.092025 -3.065169 1.025557 18 6 0 1.719180 -3.868524 0.080803 19 1 0 0.308479 -2.616374 -2.723737 20 1 0 -0.295740 -1.475962 1.367301 21 1 0 1.913018 -4.336373 -2.004092 22 1 0 1.318511 -3.186906 2.077372 23 1 0 2.432412 -4.619701 0.396882 24 1 0 -0.984227 3.318492 0.895892 25 1 0 0.313484 2.887753 1.987745 26 6 0 0.821882 4.224619 -1.104759 27 6 0 0.859101 4.357971 0.420181 28 1 0 4.859429 -1.489220 1.532752 29 1 0 1.533482 1.008681 2.525035 30 1 0 2.466338 0.215346 -1.578670 31 1 0 1.462035 4.963171 -1.589855 32 1 0 -0.200311 4.400268 -1.456824 33 1 0 1.898140 4.322496 0.760736 34 1 0 2.328852 2.714414 -1.274992 35 1 0 1.014347 2.493829 -2.434349 36 1 0 3.468314 -0.343499 3.227479 37 1 0 4.336647 -1.227969 -0.871141 38 6 0 -2.764560 -0.414575 -0.263073 39 6 0 -3.331860 -1.546348 0.326002 40 6 0 -3.400594 0.815302 -0.076132 41 6 0 -4.496059 -1.454210 1.077422 42 1 0 -2.855414 -2.513587 0.205119 43 6 0 -4.563477 0.913617 0.673553 44 1 0 -2.979323 1.710652 -0.521379 45 6 0 -5.112696 -0.223497 1.251689 46 1 0 -4.920077 -2.342066 1.529510 47 1 0 -5.042341 1.875392 0.808606 48 1 0 -6.019624 -0.148978 1.838493 49 1 0 -1.572782 -0.799886 -2.729872 50 1 0 0.432758 5.302969 0.760933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.826474 0.000000 3 C 2.806020 1.390675 0.000000 4 C 2.789399 1.390832 2.400184 0.000000 5 C 4.099800 2.410721 1.387108 2.773773 0.000000 6 C 4.087535 2.411063 2.773304 1.387752 2.403280 7 C 4.608234 2.785239 2.403387 2.403629 1.388549 8 O 1.665150 2.923426 4.074092 3.324792 5.212899 9 Si 2.997574 3.795375 4.724187 4.045107 5.686664 10 H 1.459846 2.357938 2.789881 3.483553 4.076483 11 C 1.917339 2.837776 4.007621 3.186673 5.099539 12 C 1.865032 3.063741 3.429725 4.273810 4.781374 13 C 3.667353 3.519907 4.196735 3.453706 4.756395 14 C 4.665533 4.278064 5.039331 3.743553 5.338469 15 C 3.840615 3.318637 3.513628 3.522981 3.917611 16 C 5.584897 4.775503 5.287933 4.073936 5.222865 17 C 4.908292 3.929232 3.850158 3.864319 3.747343 18 C 5.684705 4.618678 4.757344 4.124933 4.472490 19 H 5.013083 4.863476 5.810635 4.225198 6.193221 20 H 3.540698 3.251184 3.220814 3.865333 3.844749 21 H 6.464887 5.622087 6.185837 4.736296 6.012597 22 H 5.395743 4.293803 3.848452 4.405803 3.537520 23 H 6.616504 5.380705 5.360241 4.810908 4.811039 24 H 2.391907 3.897380 4.286871 5.087214 5.665867 25 H 2.433841 3.095468 2.990926 4.442549 4.281878 26 C 2.778733 3.959102 4.857338 4.567932 6.035780 27 C 2.784264 3.769031 4.246462 4.732887 5.457245 28 H 5.690355 3.867874 3.384781 3.385140 2.146076 29 H 2.937683 2.148808 1.084440 3.384939 2.141370 30 H 2.906556 2.146915 3.384065 1.084640 3.858404 31 H 3.765867 4.704410 5.592236 5.131458 6.653272 32 H 3.112813 4.622821 5.556115 5.266725 6.816408 33 H 3.168927 3.604208 3.912644 4.487651 4.949007 34 H 2.474418 2.645657 3.741558 2.748047 4.623415 35 H 2.538708 3.470736 4.777707 3.492989 5.797933 36 H 4.948892 3.390148 2.143495 3.856553 1.082789 37 H 4.929510 3.389960 3.855703 2.143359 3.385771 38 C 3.800581 4.847719 5.427599 5.481483 6.491259 39 C 4.952075 5.703159 6.066217 6.296269 6.961978 40 C 3.908842 5.319488 5.877606 6.146229 7.096354 41 C 5.936656 6.786409 6.998307 7.520618 7.918294 42 H 5.313066 5.758299 6.094653 6.168925 6.810307 43 C 5.095653 6.465409 6.834104 7.393954 8.036047 44 H 3.419703 5.060083 5.757278 5.891954 7.056769 45 C 5.997694 7.120640 7.344324 8.005439 8.412263 46 H 6.869438 7.557987 7.664029 8.247600 8.463616 47 H 5.539012 7.040733 7.397476 8.042640 8.661167 48 H 6.963586 8.087899 8.221530 9.024559 9.274859 49 H 4.106530 4.932243 6.012560 4.880056 6.901227 50 H 3.744878 4.808922 5.158388 5.817978 6.361995 6 7 8 9 10 6 C 0.000000 7 C 1.387921 0.000000 8 O 4.640420 5.443870 0.000000 9 Si 5.114422 5.850322 1.658715 0.000000 10 H 4.569357 4.812593 2.155054 2.700296 0.000000 11 C 4.494184 5.301308 2.518491 4.151457 3.365694 12 C 5.426015 5.633076 3.249175 4.535768 2.313576 13 C 4.083691 4.702254 2.912189 1.865787 3.236155 14 C 4.102350 4.915652 3.789756 2.833282 4.511389 15 C 3.893156 4.087710 3.650374 2.862724 3.077882 16 C 3.950125 4.586721 4.985923 4.139471 5.394182 17 C 3.724966 3.676492 4.875101 4.156143 4.259259 18 C 3.752759 3.958314 5.434904 4.663911 5.288196 19 H 4.706416 5.700538 3.866613 2.944223 5.049875 20 H 4.371888 4.372054 3.615071 2.993820 2.451806 21 H 4.470883 5.190931 5.790809 4.978483 6.398191 22 H 4.104110 3.671418 5.618867 5.004218 4.626920 23 H 4.152214 4.163399 6.470240 5.746374 6.237670 24 H 6.296317 6.539247 3.326607 4.451608 2.474400 25 H 5.403535 5.337579 3.937055 5.002654 2.414292 26 C 5.820220 6.451323 3.543916 5.187937 4.028795 27 C 5.859717 6.163212 4.073427 5.597394 3.700497 28 H 2.145534 1.082639 6.481770 6.789737 5.846508 29 H 3.856990 3.383134 4.334936 4.978219 2.600187 30 H 2.144591 3.385497 2.989671 3.779852 3.817252 31 H 6.290581 6.962567 4.473321 6.128321 5.077109 32 H 6.593006 7.266813 3.492439 5.044242 4.171474 33 H 5.436479 5.627928 4.628394 6.140279 4.128226 34 H 3.882120 4.684799 3.292971 4.819191 3.899763 35 H 4.801684 5.809869 2.402323 3.931817 3.891621 36 H 3.385605 2.146867 6.134790 6.538996 4.746964 37 H 1.082625 2.146626 5.247891 5.626108 5.484506 38 C 6.514644 6.970606 2.895202 1.866856 2.897820 39 C 7.136757 7.448451 4.154899 2.853906 3.837799 40 C 7.304471 7.729080 3.229570 2.843196 3.109022 41 C 8.358161 8.548619 5.291182 4.153765 4.715787 42 H 6.846187 7.153678 4.476445 2.979107 4.243179 43 C 8.501012 8.793764 4.597444 4.145579 4.142037 44 H 7.156043 7.669425 2.792372 2.957307 2.993506 45 C 8.974517 9.166233 5.471863 4.667236 4.843394 46 H 8.967715 9.077312 6.246062 4.999287 5.594475 47 H 9.205506 9.487214 5.177284 4.987818 4.718329 48 H 9.973255 10.094929 6.517506 5.749969 5.785999 49 H 5.918487 6.857637 2.488092 1.477286 4.100952 50 H 6.924185 7.155810 4.938227 6.416798 4.476369 11 12 13 14 15 11 C 0.000000 12 C 2.657471 0.000000 13 C 4.948590 5.350609 0.000000 14 C 5.584055 6.465242 1.396462 0.000000 15 C 5.408727 5.272137 1.398946 2.397422 0.000000 16 C 6.507034 7.338712 2.426337 1.389361 2.774308 17 C 6.349998 6.303660 2.424381 2.771610 1.386215 18 C 6.845544 7.264772 2.801136 2.402037 2.403453 19 H 5.645552 6.849820 2.151730 1.084949 3.385526 20 H 5.325862 4.670456 2.154423 3.385548 1.085270 21 H 7.186256 8.259578 3.404471 2.147059 3.857149 22 H 6.927259 6.559490 3.402776 3.854379 2.143379 23 H 7.724262 8.140535 3.884114 3.384753 3.384711 24 H 3.255326 1.096068 5.549059 6.745013 5.550976 25 H 3.530452 1.091254 5.536064 6.710318 5.175150 26 C 1.523858 2.427276 6.220475 6.990006 6.588359 27 C 2.442306 1.516149 6.451044 7.402538 6.498122 28 H 6.331986 6.679031 5.482401 5.532431 4.805175 29 H 4.336077 3.025800 4.677544 5.711338 3.889814 30 H 2.857645 4.547664 3.450433 3.535754 3.927151 31 H 2.185993 3.402641 7.107031 7.757052 7.512301 32 H 2.162103 2.726905 6.355910 7.176058 6.836239 33 H 2.737654 2.151233 6.721363 7.590366 6.650999 34 H 1.093724 3.183517 5.261331 5.755819 5.603216 35 H 1.087365 3.571344 4.857093 5.309059 5.580415 36 H 6.028371 5.366348 5.567419 6.193647 4.548849 37 H 5.101320 6.366732 4.505443 4.178740 4.500096 38 C 5.265219 4.738102 3.081305 4.261462 3.508031 39 C 6.545720 5.857059 3.407760 4.498533 3.569258 40 C 5.226344 4.335721 4.322273 5.525227 4.671805 41 C 7.566662 6.512461 4.763882 5.861050 4.744407 42 H 6.901950 6.439556 2.959155 3.867589 3.092836 43 C 6.455049 5.182403 5.456462 6.682640 5.622365 44 H 4.454053 3.707615 4.625090 5.774446 5.082150 45 C 7.528155 6.220258 5.637972 6.824779 5.653018 46 H 8.549648 7.469007 5.329630 6.323305 5.187738 47 H 6.734326 5.300926 6.405139 7.638936 6.568300 48 H 8.488942 7.011656 6.678957 7.859362 6.614640 49 H 4.754011 5.659665 2.711212 3.044137 3.999309 50 H 3.419410 2.177996 7.390365 8.398281 7.410216 16 17 18 19 20 16 C 0.000000 17 C 2.403986 0.000000 18 C 1.386812 1.389699 0.000000 19 H 2.138918 3.856497 3.379853 0.000000 20 H 3.859505 2.137348 3.382208 4.289780 0.000000 21 H 1.082850 3.386555 2.145517 2.459844 4.942352 22 H 3.385638 1.082789 2.147424 4.939264 2.457099 23 H 2.144944 2.146727 1.082991 4.273485 4.274063 24 H 7.737927 6.714072 7.721787 7.070745 4.866522 25 H 7.438978 6.080231 7.159588 7.245240 4.449507 26 C 7.957546 7.599489 8.228589 7.048677 6.313223 27 C 8.260113 7.451425 8.278294 7.670000 6.022082 28 H 4.951278 4.115118 4.198858 6.332403 5.157840 29 H 6.052275 4.363435 5.458560 6.495480 3.295429 30 H 4.069850 4.408231 4.471028 3.739808 4.378166 31 H 8.677266 8.451717 8.992000 7.750218 7.300478 32 H 8.272800 7.972771 8.626799 7.148230 6.520342 33 H 8.295512 7.436232 8.221141 7.925686 6.229218 34 H 6.484966 6.342384 6.748700 5.882012 5.606197 35 H 6.324598 6.548239 6.877669 5.166833 5.650497 36 H 5.972031 4.231159 5.038536 7.111083 4.348660 37 H 3.841001 4.183341 3.837951 4.646065 5.150838 38 C 5.426740 4.853809 5.670268 4.510694 3.143205 39 C 5.466773 4.729371 5.564678 4.868053 3.210496 40 C 6.724117 6.037830 6.940818 5.704686 4.119892 41 C 6.759679 5.815888 6.741762 6.235625 4.210366 42 H 4.685977 4.069353 4.772654 4.312654 2.996542 43 C 7.813247 6.923825 7.917829 6.909296 4.940138 44 H 7.025747 6.463540 7.318864 5.863717 4.574193 45 C 7.828899 6.828235 7.831458 7.135756 4.978464 46 H 7.071657 6.076365 6.964809 6.745603 4.707541 47 H 8.796226 7.879508 8.901710 7.828453 5.837288 48 H 8.820789 7.729204 8.764337 8.182107 5.894554 49 H 4.429267 5.131857 5.305983 2.615112 4.344508 50 H 9.289846 8.398237 9.286213 8.652997 6.844874 21 22 23 24 25 21 H 0.000000 22 H 4.281713 0.000000 23 H 2.472796 2.473403 0.000000 24 H 8.683369 7.001335 8.656635 0.000000 25 H 8.407215 6.157888 7.961316 1.749781 0.000000 26 C 8.676978 8.081046 9.114314 2.843537 3.407237 27 C 9.087324 7.738379 9.114518 2.169027 2.217318 28 H 5.412659 3.964448 4.120743 7.593945 6.326968 29 H 7.016169 4.224874 6.084060 3.785260 2.303907 30 H 4.604920 5.124399 5.223182 5.259218 4.949329 31 H 9.319683 8.938283 9.834642 3.855918 4.292524 32 H 9.005251 8.506619 9.577436 2.705556 3.796939 33 H 9.089582 7.645954 8.965529 3.055214 2.464787 34 H 7.100570 6.861830 7.522973 4.006762 3.838908 35 H 6.902492 7.260778 7.786468 3.970500 4.494586 36 H 6.762494 3.745579 5.231757 6.218650 4.683042 37 H 4.101187 4.651915 4.091191 7.218339 6.426371 38 C 6.347549 5.462140 6.717673 4.295181 5.044394 39 C 6.381404 5.233037 6.532790 5.431651 5.975883 40 C 7.647958 6.551733 7.986673 3.612426 4.727475 41 C 7.673256 6.149094 7.647690 5.928288 6.543166 42 H 5.562473 4.623888 5.695049 6.163737 6.511079 43 C 8.756550 7.306352 8.923935 4.317857 5.423012 44 H 7.918330 7.015052 8.378749 2.928176 4.303934 45 C 8.767925 7.129093 8.774164 5.451287 6.298022 46 H 7.946998 6.319326 7.780074 6.923460 7.412904 47 H 9.740344 8.227822 9.910987 4.307951 5.576746 48 H 9.758409 7.945709 9.669670 6.186039 7.025117 49 H 5.018396 6.096478 6.356820 5.518478 6.277945 50 H 10.136737 8.636871 10.128698 2.442172 2.711561 26 27 28 29 30 26 C 0.000000 27 C 1.531212 0.000000 28 H 7.477045 7.171477 0.000000 29 H 4.901432 4.012848 4.276220 0.000000 30 H 4.359254 4.872367 4.279413 4.282522 0.000000 31 H 1.091134 2.184042 7.932610 5.707488 4.852896 32 H 1.095299 2.155757 8.320132 5.510363 4.963813 33 H 2.155919 1.094001 6.568202 3.771883 4.760710 34 H 2.140247 2.781197 5.653122 4.240560 2.521203 35 H 2.191001 3.412839 6.810817 5.202947 2.834070 36 H 6.829319 6.065702 2.473859 2.462802 4.941187 37 H 6.491446 6.705488 2.473915 4.939064 2.466133 38 C 5.923945 6.031166 7.906014 5.317177 5.430459 39 C 7.252911 7.241134 8.279899 5.919077 6.352200 40 C 5.523660 5.562539 8.725097 5.581091 6.085923 41 C 8.080316 7.930394 9.366627 6.672089 7.636570 42 H 7.787279 7.814230 7.894982 6.086936 6.240995 43 C 6.567132 6.429007 9.762326 6.372593 7.414741 44 H 4.594510 4.756925 8.712329 5.489882 5.745348 45 C 7.781889 7.572557 10.056059 6.878325 8.102177 46 H 9.112125 8.917400 9.816623 7.339414 8.411912 47 H 6.600677 6.414132 10.482845 6.851187 8.052024 48 H 8.636973 8.345123 10.965561 7.672088 9.155397 49 H 5.798367 6.514629 7.747160 6.366619 4.320932 50 H 2.189764 1.091284 8.144013 4.771222 5.957609 31 32 33 34 35 31 H 0.000000 32 H 1.760100 0.000000 33 H 2.475062 3.054033 0.000000 34 H 2.430518 3.044968 2.629759 0.000000 35 H 2.647875 2.462815 3.785985 1.766547 0.000000 36 H 7.442621 7.609522 5.506521 5.560706 6.791810 37 H 6.863684 7.252866 6.278296 4.442603 5.228105 38 C 6.967397 5.584186 6.725237 6.062788 5.239599 39 C 8.308176 6.953223 7.873070 7.263673 6.544623 40 C 6.568207 5.000010 6.409161 6.153897 5.279238 41 C 9.154017 7.690953 8.623016 8.336107 7.634404 42 H 8.818402 7.590324 8.344880 7.509949 6.856826 43 C 7.604518 5.977663 7.306200 7.385384 6.577860 44 H 5.607690 3.978944 5.679366 5.454557 4.496913 45 C 8.843245 7.269578 8.370120 8.389998 7.649274 46 H 10.189616 8.755195 9.565327 9.272550 8.620641 47 H 7.589064 5.912057 7.359408 7.705830 6.898020 48 H 9.688285 8.088211 9.156781 9.358945 8.643979 49 H 6.612305 5.526837 7.104256 5.448828 4.198706 50 H 2.588645 2.476710 1.763143 3.800103 4.294106 36 37 38 39 40 36 H 0.000000 37 H 4.281936 0.000000 38 C 7.144070 7.173459 0.000000 39 C 7.490514 7.767917 1.396334 0.000000 40 C 7.709642 8.041884 1.397170 2.396628 0.000000 41 C 8.323921 9.047916 2.424016 1.388697 2.771536 42 H 7.337131 7.384910 2.152512 1.084972 3.384941 43 C 8.521300 9.283571 2.424348 2.772923 1.387079 44 H 7.735988 7.891847 2.151613 3.383842 1.085065 45 C 8.806355 9.736810 2.800849 2.403790 2.402811 46 H 8.788770 9.627631 3.402179 2.145700 3.854333 47 H 9.121714 10.020869 3.403047 3.855769 2.145200 48 H 9.591043 10.759122 3.883628 3.385904 3.384515 49 H 7.817352 6.209630 2.766568 3.604155 3.604451 50 H 6.868846 7.781848 6.630365 7.827813 5.961075 41 42 43 44 45 41 C 0.000000 42 H 2.138904 0.000000 43 C 2.402969 3.857803 0.000000 44 H 3.856553 4.288047 2.138380 0.000000 45 C 1.387539 3.381589 1.388852 3.381713 0.000000 46 H 1.082804 2.458915 3.385159 4.939352 2.145372 47 H 3.384809 4.940646 1.082848 2.460089 2.146301 48 H 2.145719 4.274519 2.146290 4.274418 1.082779 49 H 4.844499 3.632642 4.843929 3.627479 5.358735 50 H 8.369758 8.498209 6.651045 5.117749 7.844407 46 47 48 49 50 46 H 0.000000 47 H 4.280374 0.000000 48 H 2.472673 2.472615 0.000000 49 H 5.632498 5.631676 6.408436 0.000000 50 H 9.364299 6.459664 8.515755 7.311139 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2345817 0.1912076 0.1288596 Leave Link 202 at Sun May 1 09:29:15 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.9626850018 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= 50 NActive= 50 NUniq= 50 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= -0.0044311500 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.9582538518 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3811 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.97D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 247 GePol: Fraction of low-weight points (<1% of avg) = 6.48% GePol: Cavity surface area = 409.735 Ang**2 GePol: Cavity volume = 527.040 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095741439 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.9486797079 Hartrees. Leave Link 301 at Sun May 1 09:29:15 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62589 LenP2D= 133636. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.88D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 09:29:20 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 09:29:20 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000175 -0.000121 -0.000167 Rot= 1.000000 0.000045 -0.000014 -0.000051 Ang= 0.01 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= -1558.86020800855 Leave Link 401 at Sun May 1 09:29:45 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43571163. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 7.75D-15 for 3151 977. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-14 for 3102 3087. E= -1559.44532654511 DIIS: error= 7.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44532654511 IErMin= 1 ErrMin= 7.51D-04 ErrMax= 7.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=3.28D-05 MaxDP=1.74D-03 OVMax= 4.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.28D-05 CP: 1.00D+00 E= -1559.44573484992 Delta-E= -0.000408304811 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44573484992 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-06 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.129D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.129D+00 0.113D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=6.69D-06 MaxDP=3.01D-04 DE=-4.08D-04 OVMax= 1.36D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 1.00D+00 1.12D+00 E= -1559.44575363095 Delta-E= -0.000018781032 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44575363095 IErMin= 3 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-07 BMatP= 7.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-01 0.147D+00 0.881D+00 Coeff: -0.279D-01 0.147D+00 0.881D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=9.60D-05 DE=-1.88D-05 OVMax= 4.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.14D+00 1.12D+00 E= -1559.44575422648 Delta-E= -0.000000595530 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44575422648 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 5.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.687D-01 0.437D+00 0.629D+00 Coeff: 0.201D-02-0.687D-01 0.437D+00 0.629D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=6.81D-05 DE=-5.96D-07 OVMax= 1.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.43D-07 CP: 1.00D+00 1.14D+00 1.21D+00 8.22D-01 E= -1559.44575453262 Delta-E= -0.000000306136 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44575453262 IErMin= 5 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.376D-01 0.120D+00 0.250D+00 0.665D+00 Coeff: 0.249D-02-0.376D-01 0.120D+00 0.250D+00 0.665D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=1.33D-05 DE=-3.06D-07 OVMax= 4.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.14D+00 1.23D+00 9.09D-01 9.17D-01 E= -1559.44575454806 Delta-E= -0.000000015447 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44575454806 IErMin= 6 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.888D-03-0.742D-02-0.107D-01 0.184D-01 0.316D+00 0.683D+00 Coeff: 0.888D-03-0.742D-02-0.107D-01 0.184D-01 0.316D+00 0.683D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.13D-05 DE=-1.54D-08 OVMax= 2.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.24D-08 CP: 1.00D+00 1.14D+00 1.24D+00 9.22D-01 1.04D+00 CP: 9.52D-01 E= -1559.44575455156 Delta-E= -0.000000003494 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44575455156 IErMin= 7 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-04 0.303D-02-0.198D-01-0.303D-01 0.122D-01 0.224D+00 Coeff-Com: 0.811D+00 Coeff: -0.670D-04 0.303D-02-0.198D-01-0.303D-01 0.122D-01 0.224D+00 Coeff: 0.811D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=5.17D-06 DE=-3.49D-09 OVMax= 1.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.14D+00 1.25D+00 9.35D-01 1.07D+00 CP: 1.06D+00 1.02D+00 E= -1559.44575455179 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44575455179 IErMin= 8 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-11 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.249D-02-0.968D-02-0.187D-01-0.273D-01 0.500D-01 Coeff-Com: 0.423D+00 0.580D+00 Coeff: -0.134D-03 0.249D-02-0.968D-02-0.187D-01-0.273D-01 0.500D-01 Coeff: 0.423D+00 0.580D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=9.45D-07 DE=-2.37D-10 OVMax= 3.00D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.91D-09 CP: 1.00D+00 1.14D+00 1.25D+00 9.37D-01 1.08D+00 CP: 1.08D+00 1.12D+00 1.01D+00 E= -1559.44575455213 Delta-E= -0.000000000336 Rises=F Damp=F DIIS: error= 5.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44575455213 IErMin= 9 ErrMin= 5.86D-08 ErrMax= 5.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 5.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-04 0.462D-03-0.589D-03-0.250D-02-0.120D-01-0.120D-01 Coeff-Com: 0.389D-01 0.210D+00 0.777D+00 Coeff: -0.370D-04 0.462D-03-0.589D-03-0.250D-02-0.120D-01-0.120D-01 Coeff: 0.389D-01 0.210D+00 0.777D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=4.75D-07 DE=-3.36D-10 OVMax= 1.52D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44575455 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0037 KE= 1.553639598379D+03 PE=-8.765950400137D+03 EE= 3.098916367498D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.01 (included in total energy above) Leave Link 502 at Sun May 1 10:49:41 2016, MaxMem= 1073741824 cpu: 19161.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 10:49:41 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42989746D+02 Leave Link 801 at Sun May 1 10:49:41 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 10:49:41 2016, MaxMem= 1073741824 cpu: 0.1 (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 Sun May 1 10:49:42 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 10:49:42 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 10:49:42 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62589 LenP2D= 133636. 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 = 265 Leave Link 701 at Sun May 1 10:50:41 2016, MaxMem= 1073741824 cpu: 235.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 10:50:41 2016, MaxMem= 1073741824 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 Sun May 1 11:11:04 2016, MaxMem= 1073741824 cpu: 4886.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.00041670D-01-1.48143222D-01 6.58302464D-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 0.000177673 -0.000073826 0.000052052 2 6 0.000078637 -0.000067338 0.000030716 3 6 0.000016547 -0.000082765 0.000020509 4 6 0.000099071 -0.000001083 0.000028729 5 6 0.000031032 -0.000082156 0.000035841 6 6 0.000099147 -0.000016026 0.000048057 7 6 0.000049641 -0.000041480 0.000038196 8 8 -0.000019781 0.000126589 0.000083607 9 14 -0.000036103 0.000148756 0.000043555 10 1 0.000000199 0.000024450 -0.000019045 11 6 0.000208663 0.000046437 -0.000053762 12 6 -0.000099855 0.000041381 -0.000040624 13 6 -0.000004430 0.000050899 -0.000002183 14 6 -0.000006557 0.000077097 -0.000025210 15 6 -0.000009785 0.000013994 -0.000016082 16 6 -0.000010698 0.000064312 -0.000047242 17 6 -0.000011335 0.000004239 -0.000036971 18 6 -0.000014043 0.000029879 -0.000057926 19 1 0.000000627 0.000005318 0.000003249 20 1 0.000000784 -0.000003828 -0.000002000 21 1 -0.000001567 0.000005971 -0.000000898 22 1 -0.000001329 -0.000001004 -0.000006958 23 1 -0.000002100 0.000002535 -0.000004980 24 1 0.000111361 -0.000034771 0.000012415 25 1 -0.000027702 0.000028139 -0.000052915 26 6 -0.000165556 -0.000205013 -0.000191944 27 6 -0.000187396 0.000075736 -0.000111335 28 1 0.000002260 -0.000002470 0.000002148 29 1 0.000011544 -0.000014844 -0.000013639 30 1 0.000010340 0.000006272 0.000022842 31 1 -0.000049535 -0.000060607 -0.000016252 32 1 0.000222400 -0.000078532 0.000090989 33 1 -0.000269689 0.000042886 -0.000097603 34 1 -0.000273312 0.000070920 -0.000015469 35 1 0.000124201 0.000059796 0.000257005 36 1 -0.000000694 -0.000005995 -0.000007045 37 1 0.000003463 0.000003769 0.000009669 38 6 -0.000016318 0.000030083 0.000023992 39 6 -0.000006342 0.000020367 0.000014473 40 6 -0.000028044 0.000022202 0.000032414 41 6 -0.000005912 0.000004898 0.000015186 42 1 0.000000152 0.000002160 0.000000483 43 6 -0.000027705 0.000006673 0.000032874 44 1 0.000000833 0.000004527 0.000002136 45 6 -0.000015584 -0.000001141 0.000024561 46 1 0.000000740 0.000000637 -0.000000008 47 1 -0.000001599 -0.000000923 0.000001553 48 1 -0.000000037 -0.000000832 0.000000692 49 1 -0.000001732 0.000003425 0.000002669 50 1 0.000045426 -0.000249711 -0.000110521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273312 RMS 0.000073648 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 11:11:04 2016, MaxMem= 1073741824 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 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 0.415431 1.661297 -0.112016 2 6 1.894642 0.733991 0.424681 3 6 2.171585 0.553646 1.775517 4 6 2.686924 0.095486 -0.523483 5 6 3.248863 -0.224058 2.173910 6 6 3.741756 -0.714264 -0.126636 7 6 4.031006 -0.865116 1.222403 8 8 -0.429818 0.917379 -1.338745 9 14 -1.228870 -0.536033 -1.317612 10 1 -0.423902 0.909684 0.816287 11 6 1.247198 2.794741 -1.415725 12 6 0.098724 3.159316 0.952870 13 6 -0.114179 -1.913856 -0.734323 14 6 0.521693 -2.736291 -1.666725 15 6 0.181656 -2.101651 0.620028 16 6 1.430308 -3.707994 -1.266056 17 6 1.092025 -3.065169 1.025557 18 6 1.719180 -3.868524 0.080803 19 1 0.308479 -2.616374 -2.723737 20 1 -0.295740 -1.475962 1.367301 21 1 1.913018 -4.336373 -2.004092 22 1 1.318511 -3.186906 2.077372 23 1 2.432412 -4.619701 0.396882 24 1 -0.984227 3.318492 0.895892 25 1 0.313484 2.887753 1.987745 26 6 0.821882 4.224619 -1.104759 27 6 0.859101 4.357971 0.420181 28 1 4.859429 -1.489220 1.532752 29 1 1.533482 1.008681 2.525035 30 1 2.466338 0.215346 -1.578670 31 1 1.462035 4.963171 -1.589855 32 1 -0.200311 4.400268 -1.456824 33 1 1.898140 4.322496 0.760736 34 1 2.328852 2.714414 -1.274992 35 1 1.014347 2.493829 -2.434349 36 1 3.468314 -0.343499 3.227479 37 1 4.336647 -1.227969 -0.871141 38 6 -2.764560 -0.414575 -0.263073 39 6 -3.331860 -1.546348 0.326002 40 6 -3.400594 0.815302 -0.076132 41 6 -4.496059 -1.454210 1.077422 42 1 -2.855414 -2.513587 0.205119 43 6 -4.563477 0.913617 0.673553 44 1 -2.979323 1.710652 -0.521379 45 6 -5.112696 -0.223497 1.251689 46 1 -4.920077 -2.342066 1.529510 47 1 -5.042341 1.875392 0.808606 48 1 -6.019624 -0.148978 1.838493 49 1 -1.572782 -0.799886 -2.729872 50 1 0.432758 5.302969 0.760933 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36938 NET REACTION COORDINATE UP TO THIS POINT = 1.84851 # 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 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 11:11:04 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.421540 1.657340 -0.110012 2 6 0 1.900705 0.729743 0.427310 3 6 0 2.173593 0.545658 1.778434 4 6 0 2.696478 0.095221 -0.520512 5 6 0 3.251023 -0.231265 2.177743 6 6 0 3.750499 -0.715256 -0.122849 7 6 0 4.036219 -0.869227 1.226575 8 8 0 -0.432772 0.924186 -1.334971 9 14 0 -1.230400 -0.530567 -1.315619 10 1 0 -0.413585 0.902332 0.820704 11 6 0 1.260314 2.787963 -1.410982 12 6 0 0.092064 3.157056 0.946845 13 6 0 -0.114668 -1.908750 -0.734952 14 6 0 0.521228 -2.729132 -1.669206 15 6 0 0.180741 -2.100169 0.619016 16 6 0 1.429523 -3.702039 -1.270731 17 6 0 1.090969 -3.064748 1.022330 18 6 0 1.718217 -3.865862 0.075768 19 1 0 0.308259 -2.606675 -2.725976 20 1 0 -0.296804 -1.476454 1.367787 21 1 0 1.912200 -4.328719 -2.010224 22 1 0 1.317196 -3.189075 2.073898 23 1 0 2.431320 -4.617874 0.390148 24 1 0 -0.992766 3.302763 0.891846 25 1 0 0.312607 2.893223 1.982556 26 6 0 0.810910 4.214268 -1.117395 27 6 0 0.837509 4.362039 0.406437 28 1 0 4.864376 -1.493378 1.537544 29 1 0 1.531950 0.997332 2.527078 30 1 0 2.479592 0.219017 -1.576005 31 1 0 1.442486 4.958062 -1.605765 32 1 0 -0.211786 4.370685 -1.476983 33 1 0 1.874992 4.345435 0.752573 34 1 0 2.340692 2.724155 -1.251332 35 1 0 1.048511 2.475929 -2.431123 36 1 0 3.468011 -0.353083 3.231553 37 1 0 4.347849 -1.226626 -0.867000 38 6 0 -2.765974 -0.411697 -0.261011 39 6 0 -3.332326 -1.544412 0.327183 40 6 0 -3.402942 0.817557 -0.073225 41 6 0 -4.496572 -1.453738 1.078668 42 1 0 -2.855122 -2.511175 0.205518 43 6 0 -4.565912 0.914361 0.676533 44 1 0 -2.982370 1.713485 -0.517956 45 6 0 -5.114185 -0.223623 1.253825 46 1 0 -4.919907 -2.342253 1.530101 47 1 0 -5.045596 1.875631 0.812256 48 1 0 -6.021186 -0.150271 1.840663 49 1 0 -1.573945 -0.791825 -2.728407 50 1 0 0.395115 5.303289 0.736632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.826767 0.000000 3 C 2.805665 1.390644 0.000000 4 C 2.789994 1.390769 2.400303 0.000000 5 C 4.099588 2.410583 1.387051 2.773931 0.000000 6 C 4.087951 2.410899 2.773340 1.387793 2.403424 7 C 4.608244 2.784951 2.403294 2.403618 1.388614 8 O 1.663698 2.930625 4.077955 3.338073 5.219634 9 Si 2.994884 3.798685 4.724256 4.055142 5.690019 10 H 1.460720 2.353823 2.781717 3.481778 4.068900 11 C 1.916866 2.832964 4.004296 3.179051 5.094861 12 C 1.864041 3.071310 3.441468 4.279129 4.793209 13 C 3.659928 3.517703 4.192537 3.458963 4.756640 14 C 4.656411 4.273424 5.033962 3.745421 5.337616 15 C 3.835145 3.317142 3.509431 3.528057 3.917788 16 C 5.575504 4.769282 5.281475 4.072737 5.220739 17 C 4.901882 3.925288 3.844320 3.865672 3.745590 18 C 5.676412 4.612643 4.750573 4.123436 4.469686 19 H 5.003791 4.859093 5.805719 4.227044 6.192648 20 H 3.538442 3.252821 3.218761 3.872411 3.846245 21 H 6.454903 5.615136 6.179143 4.733453 6.010046 22 H 5.390677 4.290556 3.843038 4.406810 3.535408 23 H 6.608153 5.374006 5.353113 4.807585 4.807260 24 H 2.389854 3.899795 4.291095 5.088576 5.670329 25 H 2.432718 3.101853 3.002665 4.447134 4.293577 26 C 2.775664 3.964301 4.868412 4.569265 6.047714 27 C 2.784806 3.784758 4.269925 4.745601 5.482792 28 H 5.690365 3.867588 3.384673 3.385117 2.146088 29 H 2.936471 2.148629 1.084520 3.384927 2.141657 30 H 2.907488 2.146910 3.384168 1.084634 3.858560 31 H 3.764887 4.714026 5.608621 5.137850 6.671945 32 H 3.103539 4.620109 5.560450 5.258558 6.820998 33 H 3.175285 3.630384 3.947134 4.512196 4.987059 34 H 2.474641 2.643692 3.735405 2.751723 4.617550 35 H 2.539830 3.456304 4.765724 3.469006 5.781142 36 H 4.948621 3.390095 2.143551 3.856712 1.082792 37 H 4.930131 3.389857 3.855736 2.143446 3.385887 38 C 3.803151 4.853304 5.429105 5.492056 6.494946 39 C 4.953167 5.706700 6.065448 6.305034 6.963434 40 C 3.915770 5.327937 5.882203 6.158308 7.102262 41 C 5.939663 6.790951 6.998454 7.529715 7.920078 42 H 5.311553 5.759395 6.091491 6.175814 6.809748 43 C 5.103465 6.474051 6.838937 7.405823 8.041801 44 H 3.428728 5.070079 5.763782 5.904921 7.064279 45 C 6.003526 7.127462 7.347021 8.016008 8.416079 46 H 6.871519 7.561353 7.662860 8.255640 8.464030 47 H 5.548676 7.050698 7.403986 8.055174 8.668186 48 H 6.970030 8.094959 8.224512 9.035102 9.278688 49 H 4.103213 4.934259 6.012031 4.888574 6.903974 50 H 3.743053 4.824914 5.184919 5.831008 6.392518 6 7 8 9 10 6 C 0.000000 7 C 1.387908 0.000000 8 O 4.653683 5.454332 0.000000 9 Si 5.125053 5.857877 1.659184 0.000000 10 H 4.565794 4.806653 2.155872 2.698937 0.000000 11 C 4.486964 5.295035 2.519124 4.150349 3.367190 12 C 5.433525 5.643187 3.235405 4.523961 2.314168 13 C 4.091285 4.707235 2.913201 1.865857 3.226701 14 C 4.107932 4.919345 3.790589 2.833181 4.501229 15 C 3.900195 4.092561 3.652559 2.863177 3.067395 16 C 3.952903 4.588707 4.987407 4.139497 5.382507 17 C 3.728894 3.679202 4.877525 4.156541 4.247595 18 C 3.754456 3.959459 5.437049 4.664171 5.275906 19 H 4.711980 5.704303 3.866652 2.943943 5.041143 20 H 4.379735 4.377642 3.617521 2.994490 2.443678 21 H 4.471985 5.191957 5.792053 4.978390 6.386496 22 H 4.106877 3.673246 5.621538 5.004671 4.615811 23 H 4.151365 4.162651 6.472518 5.746644 6.225073 24 H 6.298623 6.542801 3.306046 4.429875 2.470340 25 H 5.410448 5.347226 3.929210 4.998117 2.416796 26 C 5.824990 6.460552 3.524021 5.169111 4.027970 27 C 5.877463 6.186317 4.057702 5.583844 3.702219 28 H 2.145483 1.082640 6.492745 6.798076 5.840390 29 H 3.857075 3.383299 4.333694 4.973065 2.589564 30 H 2.144699 3.385531 3.006198 3.793906 3.818587 31 H 6.301786 6.979033 4.456689 6.111756 5.077568 32 H 6.587881 7.267149 3.456495 5.008582 4.165281 33 H 5.467585 5.664652 4.624777 6.139730 4.134875 34 H 3.884659 4.682652 3.307414 4.832189 3.898514 35 H 4.776246 5.787506 2.409077 3.934057 3.897218 36 H 3.385703 2.146905 6.140088 6.540898 4.738676 37 H 1.082630 2.146603 5.263015 5.639381 5.481976 38 C 6.525002 6.977970 2.895134 1.866632 2.903534 39 C 7.145379 7.453874 4.155015 2.853905 3.840465 40 C 7.315989 7.737948 3.228820 2.842696 3.121306 41 C 8.366790 8.554067 5.290997 4.153641 4.721059 42 H 6.853275 7.157453 4.476896 2.979327 4.241649 43 C 8.512189 8.802295 4.596639 4.145133 4.154847 44 H 7.168432 7.679478 2.791228 2.956592 3.008095 45 C 8.984407 9.173192 5.471285 4.666909 4.852938 46 H 8.975260 9.081526 6.246010 4.999278 5.597992 47 H 9.217288 9.496592 5.176289 4.987320 4.733171 48 H 9.983007 10.101753 6.516861 5.749641 5.795988 49 H 5.928280 6.864533 2.487696 1.477244 4.100340 50 H 6.944076 7.183149 4.914619 6.394365 4.475431 11 12 13 14 15 11 C 0.000000 12 C 2.657139 0.000000 13 C 4.940315 5.341683 0.000000 14 C 5.572366 6.455627 1.396503 0.000000 15 C 5.401870 5.268183 1.398978 2.397392 0.000000 16 C 6.493722 7.331687 2.426411 1.389363 2.774273 17 C 6.340656 6.301933 2.424445 2.771572 1.386215 18 C 6.833264 7.261166 2.801253 2.402056 2.403461 19 H 5.633625 6.837905 2.151776 1.084949 3.385526 20 H 5.322727 4.668814 2.154429 3.385514 1.085231 21 H 7.171555 8.251908 3.404520 2.147038 3.857110 22 H 6.919003 6.560837 3.402808 3.854341 2.143345 23 H 7.711144 8.138278 3.884232 3.384780 3.384720 24 H 3.262577 1.095953 5.529684 6.725692 5.535632 25 H 3.524959 1.091305 5.534110 6.707442 5.177894 26 C 1.523976 2.428070 6.204379 6.971314 6.579084 27 C 2.441207 1.516480 6.444548 7.395473 6.498973 28 H 6.325579 6.689576 5.488866 5.538345 4.811270 29 H 4.334566 3.038884 4.668780 5.702358 3.880847 30 H 2.848394 4.549410 3.459039 3.540545 3.934648 31 H 2.186426 3.403392 7.094798 7.742460 7.507348 32 H 2.162509 2.727666 6.323872 7.140145 6.813167 33 H 2.735785 2.151469 6.729511 7.599158 6.665893 34 H 1.093972 3.174226 5.268705 5.763975 5.606932 35 H 1.087618 3.576226 4.843077 5.286890 5.567499 36 H 6.024386 5.379404 5.566763 6.192461 4.547944 37 H 5.093693 6.373257 4.516280 4.188566 4.509558 38 C 5.269844 4.728985 3.081430 4.261363 3.508349 39 C 6.548514 5.849293 3.407961 4.498779 3.568707 40 C 5.236225 4.327686 4.322428 5.524968 4.672805 41 C 7.571798 6.506334 4.764172 5.861379 4.744092 42 H 6.901504 6.431510 2.959305 3.868054 3.091338 43 C 6.466299 5.176823 5.456723 6.682555 5.623292 44 H 4.466808 3.698876 4.625083 5.773857 5.083496 45 C 7.536915 6.215164 5.638268 6.824923 5.653375 46 H 8.553609 7.463407 5.329982 6.323859 5.187031 47 H 6.748307 5.296765 6.405423 7.638785 6.569545 48 H 8.498627 7.007793 6.679297 7.859574 6.615015 49 H 4.752211 5.645947 2.711250 3.043816 3.999491 50 H 3.418725 2.177692 7.378275 8.385925 7.407494 16 17 18 19 20 16 C 0.000000 17 C 2.403932 0.000000 18 C 1.386810 1.389677 0.000000 19 H 2.138876 3.856457 3.379838 0.000000 20 H 3.859431 2.137272 3.382143 4.289801 0.000000 21 H 1.082846 3.386507 2.145514 2.459748 4.942274 22 H 3.385601 1.082789 2.147413 4.939224 2.456961 23 H 2.144964 2.146717 1.082992 4.273469 4.273986 24 H 7.720847 6.701058 7.707438 7.050018 4.853020 25 H 7.438338 6.084842 7.162180 7.240109 4.454593 26 C 7.941921 7.592163 8.217990 7.026055 6.307732 27 C 8.257888 7.456590 8.281506 7.658660 6.024853 28 H 4.956088 4.119860 4.202831 6.338393 5.163998 29 H 6.043007 4.354220 5.449245 6.486976 3.287539 30 H 4.070691 4.411659 4.471498 3.744550 4.387357 31 H 8.666589 8.449612 8.986948 7.730885 7.298639 32 H 8.240468 7.951692 8.600969 7.107319 6.502998 33 H 8.309877 7.456426 8.240634 7.930119 6.244164 34 H 6.490499 6.343717 6.751074 5.892631 5.609036 35 H 6.297537 6.528954 6.852104 5.144683 5.644725 36 H 5.970051 4.228963 5.035909 7.110194 4.348496 37 H 3.848025 4.189932 3.843091 4.656030 5.160376 38 C 5.426608 4.854034 5.670330 4.510531 3.143802 39 C 5.466616 4.728656 5.564200 4.868680 3.209653 40 C 6.724097 6.038855 6.941389 5.703987 4.121540 41 C 6.759670 5.815423 6.741495 6.236263 4.209770 42 H 4.685685 4.067586 4.771524 4.313903 2.994413 43 C 7.813337 6.924824 7.918443 6.908858 4.941571 44 H 7.025622 6.464989 7.319641 5.862369 4.576462 45 C 7.828977 6.828581 7.831695 7.135871 4.978930 46 H 7.071699 6.075397 6.964277 6.746690 4.706276 47 H 8.796386 7.880920 8.902602 7.827766 5.839188 48 H 8.820935 7.729592 8.764635 8.182298 5.894992 49 H 4.428881 5.131859 5.305792 2.614647 4.344952 50 H 9.284150 8.401778 9.287662 8.635087 6.844123 21 22 23 24 25 21 H 0.000000 22 H 4.281691 0.000000 23 H 2.472829 2.473409 0.000000 24 H 8.666047 6.991218 8.643643 0.000000 25 H 8.405798 6.165378 7.965004 1.749678 0.000000 26 C 8.659828 8.077758 9.105227 2.849762 3.406342 27 C 9.084299 7.747893 9.120270 2.169699 2.217452 28 H 5.416748 3.968066 4.122954 7.597764 6.337106 29 H 7.007034 4.216337 6.075021 3.789880 2.318987 30 H 4.603519 5.127187 5.221457 5.258997 4.950814 31 H 9.307445 8.940440 9.831583 3.861157 4.291414 32 H 8.970803 8.490967 9.553344 2.713253 3.798196 33 H 9.103592 7.669803 8.987868 3.054603 2.462280 34 H 7.106515 6.860830 7.523833 4.004990 3.820961 35 H 6.872143 7.242905 7.758464 3.986551 4.494024 36 H 6.760360 3.742862 5.228456 6.223984 4.696283 37 H 4.106377 4.656709 4.093174 7.220185 6.432441 38 C 6.347292 5.462408 6.717722 4.274407 5.043189 39 C 6.381292 5.232015 6.532208 5.411792 5.976488 40 C 7.647670 6.553086 7.987317 3.593961 4.726514 41 C 7.673273 6.148315 7.647320 5.910657 6.545326 42 H 5.562404 4.621540 5.693745 6.143395 6.511520 43 C 8.756397 7.307652 8.924623 4.303277 5.424163 44 H 7.917822 7.017056 8.379666 2.910648 4.301305 45 C 8.767891 7.129452 8.774396 5.436223 6.300465 46 H 7.947177 6.317774 7.779362 6.906230 7.415803 47 H 9.740189 8.229709 9.912015 4.297495 5.578121 48 H 9.758452 7.946105 9.669970 6.173225 7.028509 49 H 5.017829 6.096527 6.356586 5.496331 6.271510 50 H 10.130269 8.646314 10.133886 2.439756 2.714323 26 27 28 29 30 26 C 0.000000 27 C 1.531211 0.000000 28 H 7.487090 7.195899 0.000000 29 H 4.914342 4.037402 4.276433 0.000000 30 H 4.353946 4.877616 4.279449 4.282416 0.000000 31 H 1.091156 2.184078 7.950522 5.725013 4.851290 32 H 1.095298 2.156006 8.321180 5.518390 4.948703 33 H 2.155517 1.093827 6.606387 3.804779 4.776520 34 H 2.139768 2.773160 5.651053 4.232300 2.529905 35 H 2.191839 3.413748 6.787234 5.196510 2.805863 36 H 6.843555 6.093702 2.473818 2.463380 4.941345 37 H 6.494302 6.721406 2.473820 4.939133 2.466365 38 C 5.909911 6.018232 7.913726 5.313280 5.444535 39 C 7.239863 7.230488 8.285740 5.912798 6.364762 40 C 5.512213 5.547508 8.734045 5.580954 6.100885 41 C 8.069595 7.920074 9.372272 6.666987 7.649331 42 H 7.773126 7.804932 7.899421 6.078294 6.251956 43 C 6.558795 6.415325 9.770818 6.373015 7.429439 44 H 4.582818 4.739284 8.722412 5.492194 5.760723 45 C 7.773308 7.561020 10.063024 6.876265 8.115991 46 H 9.101619 8.908310 9.821040 7.333024 8.423810 47 H 6.594804 6.399831 10.492083 6.853913 8.067007 48 H 8.629998 8.334245 10.972296 7.670595 9.169145 49 H 5.774414 6.496511 7.755159 6.361429 4.333704 50 H 2.190039 1.091189 8.173765 4.799932 5.961807 31 32 33 34 35 31 H 0.000000 32 H 1.760174 0.000000 33 H 2.474698 3.053883 0.000000 34 H 2.433667 3.045837 2.619363 0.000000 35 H 2.645263 2.467556 3.783391 1.767273 0.000000 36 H 7.463958 7.617428 5.546092 5.553063 6.776665 37 H 6.872938 7.245153 6.307607 4.448040 5.200099 38 C 6.953690 5.556406 6.722813 6.073906 5.253385 39 C 8.295619 6.926844 7.873209 7.272930 6.554626 40 C 6.555199 4.977825 6.401910 6.165418 5.303330 41 C 9.142744 7.669071 8.621692 8.344571 7.649108 42 H 8.805662 7.561617 8.347836 7.518482 6.860133 43 C 7.593501 5.961730 7.298171 7.395485 6.604375 44 H 5.593743 3.956840 5.668807 5.467566 4.526536 45 C 8.832726 7.252482 8.365175 8.398833 7.671065 46 H 10.178816 8.733413 9.565583 9.280148 8.632970 47 H 7.579143 5.901833 7.348335 7.715933 6.929502 48 H 9.678809 8.074339 9.151226 9.367164 8.667508 49 H 6.589414 5.483890 7.099565 5.465185 4.200460 50 H 2.589014 2.477533 1.762887 3.793310 4.295994 36 37 38 39 40 36 H 0.000000 37 H 4.281977 0.000000 38 C 7.145908 7.185945 0.000000 39 C 7.489940 7.778955 1.396342 0.000000 40 C 7.713751 8.055031 1.397160 2.396708 0.000000 41 C 8.323517 9.058752 2.423956 1.388676 2.771582 42 H 7.334593 7.394806 2.152535 1.084969 3.385006 43 C 8.525167 9.296314 2.424294 2.772967 1.387086 44 H 7.741895 7.905580 2.151568 3.383877 1.085059 45 C 8.808079 9.748539 2.800749 2.403783 2.402804 46 H 8.786859 9.637531 3.402140 2.145687 3.854379 47 H 9.126975 10.033977 3.403006 3.855812 2.145206 48 H 9.592735 10.770649 3.883528 3.385886 3.384503 49 H 7.818883 6.222663 2.766491 3.604847 3.603516 50 H 6.903757 7.799713 6.606726 7.807206 5.933203 41 42 43 44 45 41 C 0.000000 42 H 2.138907 0.000000 43 C 2.403001 3.857844 0.000000 44 H 3.856594 4.288049 2.138460 0.000000 45 C 1.387555 3.381599 1.388840 3.381750 0.000000 46 H 1.082803 2.458941 3.385178 4.939392 2.145383 47 H 3.384834 4.940686 1.082846 2.460215 2.146289 48 H 2.145720 4.274521 2.146267 4.274468 1.082779 49 H 4.844966 3.633937 4.843197 3.625787 5.358575 50 H 8.348832 8.480093 6.624054 5.086068 7.820910 46 47 48 49 50 46 H 0.000000 47 H 4.280379 0.000000 48 H 2.472661 2.472585 0.000000 49 H 5.633310 5.630628 6.408272 0.000000 50 H 9.345232 6.430854 8.492886 7.282452 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2349583 0.1909304 0.1288666 Leave Link 202 at Sun May 1 11:11:05 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.0357884729 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= 50 NActive= 50 NUniq= 50 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= -0.0044312180 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.0313572549 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3816 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 264 GePol: Fraction of low-weight points (<1% of avg) = 6.92% GePol: Cavity surface area = 409.724 Ang**2 GePol: Cavity volume = 527.160 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095858156 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.0217714393 Hartrees. Leave Link 301 at Sun May 1 11:11:05 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62584 LenP2D= 133635. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.89D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 11:11:10 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 11:11:10 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000171 -0.000123 -0.000175 Rot= 1.000000 0.000041 -0.000007 -0.000055 Ang= 0.01 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= -1558.86011574050 Leave Link 401 at Sun May 1 11:11:35 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43685568. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 473. Iteration 1 A*A^-1 deviation from orthogonality is 8.32D-15 for 2271 646. Iteration 1 A^-1*A deviation from unit magnitude is 1.17D-14 for 1940. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-14 for 3108 3093. E= -1559.44540333109 DIIS: error= 7.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44540333109 IErMin= 1 ErrMin= 7.42D-04 ErrMax= 7.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-04 BMatP= 2.88D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.670 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=1.68D-03 OVMax= 3.95D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.26D-05 CP: 1.00D+00 E= -1559.44580757769 Delta-E= -0.000404246605 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44580757769 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 2.88D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.129D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.129D+00 0.113D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=3.07D-04 DE=-4.04D-04 OVMax= 1.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.20D-06 CP: 1.00D+00 1.12D+00 E= -1559.44582623955 Delta-E= -0.000018661854 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44582623955 IErMin= 3 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-07 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.998D-01 0.923D+00 Coeff: -0.225D-01 0.998D-01 0.923D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=9.53D-05 DE=-1.87D-05 OVMax= 3.77D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 1.14D+00 1.14D+00 E= -1559.44582675769 Delta-E= -0.000000518144 Rises=F Damp=F DIIS: error= 9.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44582675769 IErMin= 4 ErrMin= 9.81D-06 ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 4.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.699D-01 0.461D+00 0.607D+00 Coeff: 0.217D-02-0.699D-01 0.461D+00 0.607D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=7.81D-07 MaxDP=6.26D-05 DE=-5.18D-07 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.17D-07 CP: 1.00D+00 1.14D+00 1.21D+00 8.21D-01 E= -1559.44582702121 Delta-E= -0.000000263518 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44582702121 IErMin= 5 ErrMin= 2.78D-06 ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.362D-01 0.116D+00 0.242D+00 0.675D+00 Coeff: 0.246D-02-0.362D-01 0.116D+00 0.242D+00 0.675D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=1.28D-05 DE=-2.64D-07 OVMax= 4.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.14D+00 1.24D+00 9.09D-01 9.15D-01 E= -1559.44582703606 Delta-E= -0.000000014855 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44582703606 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-03-0.686D-02-0.121D-01 0.230D-01 0.311D+00 0.684D+00 Coeff: 0.838D-03-0.686D-02-0.121D-01 0.230D-01 0.311D+00 0.684D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.04D-05 DE=-1.49D-08 OVMax= 2.63D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.72D-08 CP: 1.00D+00 1.14D+00 1.25D+00 9.23D-01 1.03D+00 CP: 9.66D-01 E= -1559.44582703914 Delta-E= -0.000000003074 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44582703914 IErMin= 7 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-04 0.313D-02-0.208D-01-0.286D-01 0.932D-02 0.235D+00 Coeff-Com: 0.802D+00 Coeff: -0.808D-04 0.313D-02-0.208D-01-0.286D-01 0.932D-02 0.235D+00 Coeff: 0.802D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.73D-08 MaxDP=4.81D-06 DE=-3.07D-09 OVMax= 1.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.14D+00 1.25D+00 9.37D-01 1.06D+00 CP: 1.08D+00 1.01D+00 E= -1559.44582703932 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44582703932 IErMin= 8 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.243D-02-0.102D-01-0.180D-01-0.262D-01 0.606D-01 Coeff-Com: 0.421D+00 0.571D+00 Coeff: -0.130D-03 0.243D-02-0.102D-01-0.180D-01-0.262D-01 0.606D-01 Coeff: 0.421D+00 0.571D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=8.53D-07 DE=-1.89D-10 OVMax= 2.61D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.36D-09 CP: 1.00D+00 1.14D+00 1.25D+00 9.39D-01 1.07D+00 CP: 1.09D+00 1.11D+00 1.00D+00 E= -1559.44582703967 Delta-E= -0.000000000341 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44582703967 IErMin= 9 ErrMin= 5.39D-08 ErrMax= 5.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 5.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-04 0.366D-03-0.301D-03-0.199D-02-0.110D-01-0.130D-01 Coeff-Com: 0.258D-01 0.201D+00 0.800D+00 Coeff: -0.313D-04 0.366D-03-0.301D-03-0.199D-02-0.110D-01-0.130D-01 Coeff: 0.258D-01 0.201D+00 0.800D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=4.66D-07 DE=-3.41D-10 OVMax= 1.48D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44582704 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0037 KE= 1.553639640284D+03 PE=-8.766091222640D+03 EE= 3.098983983877D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.02 (included in total energy above) Leave Link 502 at Sun May 1 12:31:25 2016, MaxMem= 1073741824 cpu: 19137.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 12:31:25 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.43351627D+02 Leave Link 801 at Sun May 1 12:31:25 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 12:31:25 2016, MaxMem= 1073741824 cpu: 0.2 (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 Sun May 1 12:31:26 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 12:31:26 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 12:31:26 2016, MaxMem= 1073741824 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= 72010 NPrTT= 221433 LenC2= 62584 LenP2D= 133635. 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 = 271 Leave Link 701 at Sun May 1 12:32:25 2016, MaxMem= 1073741824 cpu: 235.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 12:32:25 2016, MaxMem= 1073741824 cpu: 0.2 (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 Sun May 1 12:52:51 2016, MaxMem= 1073741824 cpu: 4900.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.96294004D-01-1.51579672D-01 6.56956938D-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 0.000200656 -0.000094337 0.000062535 2 6 0.000086523 -0.000071952 0.000034559 3 6 0.000015990 -0.000096244 0.000024829 4 6 0.000111560 0.000002117 0.000035574 5 6 0.000032172 -0.000095952 0.000041418 6 6 0.000113425 -0.000013979 0.000056201 7 6 0.000054803 -0.000045671 0.000046302 8 8 -0.000022539 0.000131510 0.000089082 9 14 -0.000041286 0.000165286 0.000050379 10 1 -0.000000122 0.000019073 -0.000014320 11 6 0.000283248 0.000030857 -0.000108106 12 6 -0.000100433 0.000032859 -0.000044622 13 6 -0.000005549 0.000056972 -0.000004193 14 6 -0.000006767 0.000088575 -0.000030217 15 6 -0.000012323 0.000014511 -0.000019225 16 6 -0.000010210 0.000074102 -0.000056190 17 6 -0.000012675 0.000003473 -0.000044037 18 6 -0.000014542 0.000034711 -0.000067712 19 1 0.000000603 0.000007046 0.000003117 20 1 0.000000682 -0.000004311 -0.000002827 21 1 -0.000001700 0.000007640 -0.000001765 22 1 -0.000001591 -0.000001563 -0.000008034 23 1 -0.000002161 0.000002928 -0.000006241 24 1 0.000091503 -0.000033970 0.000009155 25 1 -0.000027290 0.000028179 -0.000055054 26 6 -0.000143074 -0.000251398 -0.000238301 27 6 -0.000232307 0.000044498 -0.000142342 28 1 0.000003051 -0.000003004 0.000003197 29 1 0.000010710 -0.000015747 -0.000013631 30 1 0.000010937 0.000006627 0.000025017 31 1 -0.000051920 -0.000068053 -0.000012969 32 1 0.000201937 -0.000081577 0.000073409 33 1 -0.000207137 0.000043872 -0.000079979 34 1 -0.000378565 0.000066654 -0.000052412 35 1 0.000144987 0.000103467 0.000364457 36 1 -0.000001020 -0.000007928 -0.000006862 37 1 0.000004672 0.000005230 0.000011895 38 6 -0.000017990 0.000035191 0.000027317 39 6 -0.000007260 0.000023980 0.000015146 40 6 -0.000028901 0.000026187 0.000039286 41 6 -0.000007269 0.000006271 0.000015801 42 1 -0.000000024 0.000002701 0.000000376 43 6 -0.000030201 0.000008796 0.000038258 44 1 0.000001306 0.000006117 0.000004084 45 6 -0.000017749 -0.000000740 0.000027088 46 1 0.000000619 0.000000749 -0.000000107 47 1 -0.000001903 -0.000000798 0.000002422 48 1 -0.000000314 -0.000000936 0.000001023 49 1 -0.000001973 0.000004798 0.000002756 50 1 0.000017413 -0.000196815 -0.000095535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378565 RMS 0.000083167 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 12:52:51 2016, MaxMem= 1073741824 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 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 0.421540 1.657340 -0.110012 2 6 1.900705 0.729743 0.427310 3 6 2.173593 0.545658 1.778434 4 6 2.696478 0.095221 -0.520512 5 6 3.251023 -0.231265 2.177743 6 6 3.750499 -0.715256 -0.122849 7 6 4.036219 -0.869227 1.226575 8 8 -0.432772 0.924186 -1.334971 9 14 -1.230400 -0.530567 -1.315619 10 1 -0.413585 0.902332 0.820704 11 6 1.260314 2.787963 -1.410982 12 6 0.092064 3.157056 0.946845 13 6 -0.114668 -1.908750 -0.734952 14 6 0.521228 -2.729132 -1.669206 15 6 0.180741 -2.100169 0.619016 16 6 1.429523 -3.702039 -1.270731 17 6 1.090969 -3.064748 1.022330 18 6 1.718217 -3.865862 0.075768 19 1 0.308259 -2.606675 -2.725976 20 1 -0.296804 -1.476454 1.367787 21 1 1.912200 -4.328719 -2.010224 22 1 1.317196 -3.189075 2.073898 23 1 2.431320 -4.617874 0.390148 24 1 -0.992766 3.302763 0.891846 25 1 0.312607 2.893223 1.982556 26 6 0.810910 4.214268 -1.117395 27 6 0.837509 4.362039 0.406437 28 1 4.864376 -1.493378 1.537544 29 1 1.531950 0.997332 2.527078 30 1 2.479592 0.219017 -1.576005 31 1 1.442486 4.958062 -1.605765 32 1 -0.211786 4.370685 -1.476983 33 1 1.874992 4.345435 0.752573 34 1 2.340692 2.724155 -1.251332 35 1 1.048511 2.475929 -2.431123 36 1 3.468011 -0.353083 3.231553 37 1 4.347849 -1.226626 -0.867000 38 6 -2.765974 -0.411697 -0.261011 39 6 -3.332326 -1.544412 0.327183 40 6 -3.402942 0.817557 -0.073225 41 6 -4.496572 -1.453738 1.078668 42 1 -2.855122 -2.511175 0.205518 43 6 -4.565912 0.914361 0.676533 44 1 -2.982370 1.713485 -0.517956 45 6 -5.114185 -0.223623 1.253825 46 1 -4.919907 -2.342253 1.530101 47 1 -5.045596 1.875631 0.812256 48 1 -6.021186 -0.150271 1.840663 49 1 -1.573945 -0.791825 -2.728407 50 1 0.395115 5.303289 0.736632 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36991 NET REACTION COORDINATE UP TO THIS POINT = 2.21842 # 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. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 12:52:53 2016, MaxMem= 1073741824 cpu: 7.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.427662 1.653384 -0.107879 2 6 0 1.906954 0.725627 0.430072 3 6 0 2.175373 0.537390 1.781526 4 6 0 2.706568 0.095351 -0.517274 5 6 0 3.252828 -0.238842 2.181913 6 6 0 3.759725 -0.715884 -0.118660 7 6 0 4.041461 -0.873376 1.231184 8 8 0 -0.435541 0.930626 -1.330901 9 14 0 -1.232061 -0.525160 -1.313526 10 1 0 -0.403208 0.895110 0.825316 11 6 0 1.272177 2.781030 -1.406858 12 6 0 0.085301 3.154926 0.940545 13 6 0 -0.115309 -1.903737 -0.735681 14 6 0 0.520839 -2.721683 -1.671949 15 6 0 0.179672 -2.098955 0.617866 16 6 0 1.428986 -3.695689 -1.275847 17 6 0 1.089925 -3.064507 1.018790 18 6 0 1.717443 -3.863056 0.070270 19 1 0 0.308155 -2.596439 -2.728454 20 1 0 -0.298172 -1.477456 1.368236 21 1 0 1.911819 -4.320370 -2.016924 22 1 0 1.315879 -3.191618 2.070085 23 1 0 2.430542 -4.615840 0.382807 24 1 0 -1.001303 3.287062 0.886950 25 1 0 0.311048 2.899276 1.977239 26 6 0 0.801044 4.203540 -1.130301 27 6 0 0.815978 4.365874 0.392380 28 1 0 4.869271 -1.497633 1.542883 29 1 0 1.529909 0.985449 2.529192 30 1 0 2.493706 0.223312 -1.573091 31 1 0 1.425086 4.951578 -1.621696 32 1 0 -0.221413 4.342073 -1.497728 33 1 0 1.851551 4.368668 0.744843 34 1 0 2.350459 2.732072 -1.232081 35 1 0 1.078354 2.458941 -2.426992 36 1 0 3.466950 -0.363402 3.236004 37 1 0 4.359853 -1.224639 -0.862384 38 6 0 -2.767420 -0.408686 -0.258753 39 6 0 -3.332982 -1.542388 0.328312 40 6 0 -3.405157 0.819996 -0.069877 41 6 0 -4.497303 -1.453201 1.079813 42 1 0 -2.855123 -2.508702 0.205694 43 6 0 -4.568284 0.915256 0.679855 44 1 0 -2.985103 1.716578 -0.513786 45 6 0 -5.115787 -0.223657 1.256021 46 1 0 -4.920066 -2.342411 1.530414 47 1 0 -5.048692 1.876043 0.816429 48 1 0 -6.022903 -0.151491 1.842832 49 1 0 -1.575455 -0.783635 -2.726824 50 1 0 0.356906 5.303264 0.711226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827136 0.000000 3 C 2.805314 1.390651 0.000000 4 C 2.790784 1.390716 2.400426 0.000000 5 C 4.099418 2.410503 1.386995 2.774111 0.000000 6 C 4.088543 2.410772 2.773368 1.387853 2.403570 7 C 4.608377 2.784728 2.403210 2.403638 1.388690 8 O 1.662312 2.937743 4.081508 3.351496 5.226049 9 Si 2.992377 3.802370 4.724295 4.065937 5.693356 10 H 1.461567 2.349849 2.773334 3.480354 4.061133 11 C 1.916282 2.828769 4.001934 3.172019 5.091354 12 C 1.863071 3.079041 3.453570 4.284538 4.805402 13 C 3.652678 3.515975 4.188395 3.465118 4.756950 14 C 4.647172 4.268929 5.028472 3.747848 5.336714 15 C 3.829915 3.316177 3.505316 3.533939 3.917978 16 C 5.565912 4.763050 5.274806 4.071810 5.218457 17 C 4.895556 3.921637 3.838440 3.867522 3.743713 18 C 5.668014 4.606667 4.743629 4.122204 4.466696 19 H 4.994266 4.854747 5.800630 4.229354 6.192016 20 H 3.536652 3.255197 3.216961 3.880377 3.847836 21 H 6.444603 5.608021 6.172157 4.730663 6.007280 22 H 5.385768 4.287636 3.837643 4.408244 3.533153 23 H 6.599657 5.367276 5.345775 4.804338 4.803234 24 H 2.387579 3.902262 4.295606 5.089908 5.675082 25 H 2.431783 3.108922 3.015381 4.452315 4.306245 26 C 2.772735 3.969090 4.879362 4.569906 6.059436 27 C 2.785436 3.800401 4.293596 4.758063 5.508546 28 H 5.690502 3.867371 3.384576 3.385134 2.146113 29 H 2.935172 2.148483 1.084613 3.384930 2.141948 30 H 2.908692 2.146918 3.384292 1.084636 3.858744 31 H 3.763586 4.722352 5.624046 5.142458 6.689435 32 H 3.095485 4.617904 5.565402 5.250619 6.826045 33 H 3.182352 3.657034 3.982243 4.537094 5.025723 34 H 2.474782 2.642966 3.732172 2.755006 4.614754 35 H 2.539805 3.442931 4.754727 3.447414 5.766141 36 H 4.948358 3.390107 2.143619 3.856906 1.082807 37 H 4.930965 3.389792 3.855769 2.143555 3.386007 38 C 3.805712 4.859107 5.430378 5.503220 6.498391 39 C 4.954358 5.710620 6.064593 6.314536 6.964766 40 C 3.922561 5.336420 5.886415 6.170774 7.107775 41 C 5.942792 6.795879 6.998533 7.539527 7.921732 42 H 5.310176 5.760955 6.088334 6.183541 6.809168 43 C 5.111246 6.482828 6.843491 7.418142 8.047230 44 H 3.437401 5.079870 5.769702 5.918066 7.071227 45 C 6.009438 7.134580 7.349583 8.027178 8.419693 46 H 6.873760 7.565171 7.661695 8.264457 8.464376 47 H 5.558272 7.060718 7.410164 8.068065 8.674821 48 H 6.976578 8.102336 8.227396 9.046252 9.282338 49 H 4.100050 4.936702 6.011575 4.898004 6.906867 50 H 3.741332 4.841122 5.212094 5.844012 6.423724 6 7 8 9 10 6 C 0.000000 7 C 1.387897 0.000000 8 O 4.666989 5.464637 0.000000 9 Si 5.136342 5.865734 1.659536 0.000000 10 H 4.562500 4.800766 2.156752 2.697927 0.000000 11 C 4.480598 5.289885 2.519139 4.148591 3.368414 12 C 5.441184 5.653573 3.221529 4.512129 2.314884 13 C 4.099708 4.712636 2.913838 1.865882 3.217630 14 C 4.114161 4.923332 3.790824 2.832992 4.491257 15 C 3.907958 4.097757 3.654387 2.863581 3.057321 16 C 3.956092 4.590826 4.988214 4.139425 5.370964 17 C 3.733317 3.682082 4.879465 4.156874 4.236206 18 C 3.756501 3.960677 5.438567 4.664335 5.263782 19 H 4.718140 5.708349 3.866061 2.943550 5.032518 20 H 4.388323 4.383618 3.619816 2.995140 2.436157 21 H 4.473308 5.193010 5.792555 4.978190 6.374866 22 H 4.110019 3.675160 5.623796 5.005080 4.605004 23 H 4.150646 4.161832 6.474142 5.746814 6.212610 24 H 6.300970 6.546542 3.285079 4.407764 2.466364 25 H 5.418077 5.357750 3.921323 4.993704 2.419456 26 C 5.829060 6.469311 3.504476 5.150504 4.027452 27 C 5.895004 6.209434 4.041896 5.570170 3.704059 28 H 2.145449 1.082647 6.503546 6.806690 5.834309 29 H 3.857167 3.383481 4.332012 4.967585 2.578429 30 H 2.144822 3.385591 3.023151 3.809058 3.820442 31 H 6.311084 6.993885 4.440107 6.095084 5.077938 32 H 6.582873 7.267734 3.422229 4.974464 4.160665 33 H 5.499039 5.701864 4.621649 6.139633 4.141982 34 H 3.887690 4.682565 3.319152 4.842586 3.897434 35 H 4.753700 5.767720 2.414341 3.934804 3.901039 36 H 3.385813 2.146960 6.144962 6.542560 4.730051 37 H 1.082640 2.146575 5.278303 5.653521 5.479819 38 C 6.535872 6.985464 2.894981 1.866398 2.909397 39 C 7.154677 7.459569 4.154991 2.853814 3.843434 40 C 7.327813 7.746766 3.228163 2.842262 3.133483 41 C 8.376067 8.559766 5.290755 4.153450 4.726622 42 H 6.861167 7.161619 4.477106 2.979396 4.240490 43 C 8.523730 8.810838 4.595970 4.144726 4.167664 44 H 7.180927 7.689303 2.790280 2.956033 3.022282 45 C 8.994819 9.180302 5.470762 4.666563 4.862669 46 H 8.983530 9.086064 6.245867 4.999178 5.601849 47 H 9.229339 9.505904 5.175519 4.986899 4.747929 48 H 9.993288 10.108741 6.516300 5.749295 5.806176 49 H 5.938961 6.871944 2.487307 1.477206 4.100006 50 H 6.964053 7.210907 4.890625 6.371418 4.474663 11 12 13 14 15 11 C 0.000000 12 C 2.656835 0.000000 13 C 4.931798 5.332921 0.000000 14 C 5.560093 6.445879 1.396539 0.000000 15 C 5.395120 5.264626 1.399004 2.397382 0.000000 16 C 6.479941 7.324534 2.426462 1.389357 2.774255 17 C 6.331452 6.300534 2.424488 2.771545 1.386215 18 C 6.820854 7.257640 2.801334 2.402066 2.403467 19 H 5.620776 6.825644 2.151814 1.084953 3.385536 20 H 5.319947 4.667862 2.154442 3.385499 1.085196 21 H 7.156200 8.243958 3.404549 2.147006 3.857090 22 H 6.911119 6.562683 3.402831 3.854315 2.143320 23 H 7.697948 8.136095 3.884312 3.384792 3.384728 24 H 3.268997 1.095920 5.510201 6.705961 5.520533 25 H 3.519925 1.091354 5.532689 6.704907 5.181454 26 C 1.523807 2.429049 6.188236 6.952023 6.569903 27 C 2.440719 1.516828 6.437999 7.387965 6.499980 28 H 6.320365 6.700410 5.495708 5.544574 4.817632 29 H 4.333940 3.052430 4.659778 5.693034 3.871673 30 H 2.839311 4.551169 3.468797 3.546120 3.943091 31 H 2.186508 3.404123 7.081891 7.726521 7.501780 32 H 2.162388 2.729206 6.293021 7.104783 6.791424 33 H 2.736072 2.152001 6.738216 7.608203 6.681426 34 H 1.093452 3.167026 5.274196 5.769266 5.610119 35 H 1.087190 3.579226 4.828906 5.264958 5.554566 36 H 6.021681 5.392894 5.565922 6.191046 4.546755 37 H 5.086804 6.379885 4.528168 4.199352 4.519898 38 C 5.273592 4.719710 3.081612 4.261424 3.508678 39 C 6.550591 5.841596 3.408236 4.499303 3.568242 40 C 5.245057 4.319277 4.322628 5.524815 4.673785 41 C 7.576223 6.500346 4.764543 5.861996 4.743890 42 H 6.900449 6.423611 2.959518 3.868853 3.089944 43 C 6.476609 5.171067 5.457055 6.682626 5.624268 44 H 4.478289 3.689350 4.625109 5.773313 5.084754 45 C 7.544876 6.210126 5.638646 6.825299 5.653837 46 H 8.556932 7.458040 5.330414 6.324748 5.186458 47 H 6.761316 5.292337 6.405782 7.638769 6.570831 48 H 8.507546 7.004046 6.679727 7.860034 6.615519 49 H 4.749542 5.632048 2.711329 3.043557 3.999685 50 H 3.418431 2.177548 7.365962 8.372943 7.404929 16 17 18 19 20 16 C 0.000000 17 C 2.403895 0.000000 18 C 1.386813 1.389658 0.000000 19 H 2.138849 3.856435 3.379832 0.000000 20 H 3.859379 2.137208 3.382086 4.289828 0.000000 21 H 1.082844 3.386483 2.145530 2.459665 4.942220 22 H 3.385578 1.082790 2.147403 4.939202 2.456849 23 H 2.144977 2.146710 1.082993 4.273458 4.273922 24 H 7.703428 6.688276 7.693032 7.028614 4.840109 25 H 7.438140 6.090319 7.165446 7.235084 4.460697 26 C 7.925485 7.584626 8.206774 7.002625 6.302751 27 C 8.255153 7.461769 8.284424 7.646653 6.028111 28 H 4.961074 4.124709 4.206879 6.344720 5.170433 29 H 6.033371 4.344772 5.439620 6.478075 3.279573 30 H 4.071922 4.415676 4.472317 3.749999 4.397567 31 H 8.654181 8.446426 8.980311 7.710059 7.296696 32 H 8.208451 7.931576 8.575659 7.066688 6.487415 33 H 8.324398 7.477112 8.260406 7.934644 6.259959 34 H 6.493622 6.344737 6.752224 5.899421 5.612220 35 H 6.271168 6.510148 6.827328 5.122593 5.638599 36 H 5.967766 4.226375 5.032914 7.109092 4.348082 37 H 3.855778 4.197184 3.848820 4.666938 5.170762 38 C 5.426665 4.854339 5.670532 4.510527 3.144288 39 C 5.466843 4.728183 5.564071 4.869572 3.208696 40 C 6.724188 6.039894 6.942021 5.703398 4.123083 41 C 6.760088 5.815251 6.741636 6.237173 4.209095 42 H 4.685882 4.066134 4.770846 4.315467 2.992151 43 C 7.813631 6.925945 7.919231 6.908562 4.942954 44 H 7.025493 6.466329 7.320340 5.861094 4.578587 45 C 7.829394 6.829170 7.832258 7.136196 4.979359 46 H 7.072264 6.074798 6.964260 6.748095 4.704929 47 H 8.796711 7.882423 8.903628 7.827203 5.841052 48 H 8.821459 7.730267 8.765309 8.182709 5.895419 49 H 4.428550 5.131885 5.305633 2.614240 4.345383 50 H 9.277875 8.405445 9.288881 8.616211 6.843899 21 22 23 24 25 21 H 0.000000 22 H 4.281690 0.000000 23 H 2.472870 2.473417 0.000000 24 H 8.648225 6.981579 8.630619 0.000000 25 H 8.404708 6.173921 7.969407 1.749678 0.000000 26 C 8.641584 8.074397 9.095396 2.856167 3.405584 27 C 9.080554 7.757595 9.125684 2.170471 2.217576 28 H 5.420940 3.971665 4.125093 7.601789 6.348140 29 H 6.997482 4.207669 6.065686 3.794920 2.335168 30 H 4.602241 5.130473 5.219858 5.258656 4.952740 31 H 9.293123 8.941634 9.826722 3.866688 4.290146 32 H 8.936340 8.476382 9.529611 2.721758 3.800075 33 H 9.117586 7.694228 9.010421 3.054315 2.459891 34 H 7.109523 6.860376 7.523702 4.004075 3.806166 35 H 6.842652 7.225576 7.731489 3.999122 4.492206 36 H 6.757905 3.739690 5.224759 6.229705 4.710549 37 H 4.112102 4.661991 4.095484 7.222022 6.439174 38 C 6.347261 5.462740 6.717928 4.253276 5.041749 39 C 6.381635 5.231218 6.532021 5.391882 5.977148 40 C 7.647522 6.554439 7.988030 3.574976 4.724857 41 C 7.673806 6.147830 7.647427 5.893158 6.547494 42 H 5.562905 4.619478 5.692947 6.123042 6.512238 43 C 8.756491 7.309071 8.925515 4.288555 5.424705 44 H 7.917324 7.018919 8.380490 2.892049 4.297510 45 C 8.768266 7.130065 8.775014 5.421286 6.302651 46 H 7.947993 6.316598 7.779263 6.889246 7.418860 47 H 9.740233 8.231683 9.913199 4.286876 5.578647 48 H 9.758949 7.946807 9.670720 6.160667 7.031655 49 H 5.017323 6.096599 6.356383 5.473535 6.265057 50 H 10.122989 8.656163 10.138859 2.437351 2.717361 26 27 28 29 30 26 C 0.000000 27 C 1.531382 0.000000 28 H 7.496650 7.220357 0.000000 29 H 4.927398 4.062381 4.276662 0.000000 30 H 4.347803 4.882486 4.279516 4.282346 0.000000 31 H 1.091081 2.184161 7.966762 5.742041 4.847764 32 H 1.095268 2.156213 8.322412 5.527218 4.933735 33 H 2.155689 1.093915 6.645073 3.838428 4.792615 34 H 2.139221 2.768179 5.651128 4.227431 2.535879 35 H 2.191332 3.413809 6.766494 5.190265 2.780361 36 H 6.857742 6.122083 2.473791 2.463961 4.941541 37 H 6.496309 6.737011 2.473731 4.939216 2.466611 38 C 5.896284 6.005093 7.921537 5.308793 5.459519 39 C 7.227269 7.219801 8.291812 5.906060 6.378348 40 C 5.501364 5.532171 8.742915 5.580091 6.116557 41 C 8.059517 7.909814 9.378119 6.661457 7.663081 42 H 7.759294 7.795616 7.904213 6.069287 6.264020 43 C 6.551272 6.401538 9.779279 6.372828 7.444881 44 H 4.571650 4.721030 8.732253 5.493597 5.776619 45 C 7.765533 7.549537 10.070089 6.873731 8.130685 46 H 9.091753 8.899349 9.825728 7.326281 8.436747 47 H 6.589872 6.385408 10.501210 6.855998 8.082642 48 H 8.623924 8.323502 10.979140 7.668682 9.183770 49 H 5.750526 6.478104 7.763677 6.355993 4.347771 50 H 2.190404 1.091380 8.203981 4.829541 5.965730 31 32 33 34 35 31 H 0.000000 32 H 1.760063 0.000000 33 H 2.474300 3.054015 0.000000 34 H 2.436047 3.045850 2.614495 0.000000 35 H 2.642340 2.469638 3.782252 1.766540 0.000000 36 H 7.484348 7.625859 5.586401 5.549080 6.763175 37 H 6.880048 7.237398 6.337179 4.453077 5.175422 38 C 6.940256 5.530545 6.720507 6.083126 5.264459 39 C 8.283316 6.902403 7.873593 7.280614 6.562182 40 C 6.542886 4.957824 6.394515 6.175263 5.323909 41 C 9.132034 7.649324 8.620575 8.351839 7.660973 42 H 8.792913 7.534666 8.351149 7.525357 6.861542 43 C 7.583503 5.948129 7.290032 7.404413 6.627216 44 H 5.580543 3.936922 5.657823 5.478632 4.552269 45 C 8.823114 7.237674 8.360297 8.406654 7.689494 46 H 10.168531 8.713743 9.566112 9.286673 8.642632 47 H 7.570546 5.894001 7.337006 7.725065 6.957029 48 H 9.670408 8.062800 9.145733 9.374605 8.687555 49 H 6.566370 5.442149 7.095285 5.477887 4.200822 50 H 2.589829 2.477462 1.763112 3.789687 4.296403 36 37 38 39 40 36 H 0.000000 37 H 4.282031 0.000000 38 C 7.147219 7.199178 0.000000 39 C 7.488909 7.790920 1.396347 0.000000 40 C 7.717197 8.068704 1.397155 2.396793 0.000000 41 C 8.322628 9.070479 2.423895 1.388651 2.771641 42 H 7.331691 7.405773 2.152550 1.084965 3.385072 43 C 8.528414 9.309633 2.424235 2.773006 1.387096 44 H 7.747014 7.919637 2.151551 3.383933 1.085062 45 C 8.809270 9.761012 2.800644 2.403765 2.402805 46 H 8.784506 9.648409 3.402101 2.145675 3.854438 47 H 9.131572 10.047555 3.402970 3.855851 2.145223 48 H 9.593911 10.782924 3.883423 3.385858 3.384499 49 H 7.820342 6.236866 2.766359 3.605338 3.602611 50 H 6.939595 7.817503 6.582450 7.786196 5.904485 41 42 43 44 45 41 C 0.000000 42 H 2.138907 0.000000 43 C 2.403038 3.857880 0.000000 44 H 3.856657 4.288069 2.138541 0.000000 45 C 1.387570 3.381601 1.388830 3.381796 0.000000 46 H 1.082803 2.458969 3.385202 4.939456 2.145394 47 H 3.384858 4.940722 1.082846 2.460345 2.146272 48 H 2.145717 4.274517 2.146247 4.274523 1.082780 49 H 4.845204 3.634979 4.842388 3.624322 5.358226 50 H 8.327606 8.461649 6.596446 5.053118 7.797053 46 47 48 49 50 46 H 0.000000 47 H 4.280382 0.000000 48 H 2.472647 2.472545 0.000000 49 H 5.633851 5.629556 6.407898 0.000000 50 H 9.325977 6.401360 8.469760 7.252899 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2353428 0.1906372 0.1288727 Leave Link 202 at Sun May 1 12:52:54 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.0897785267 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= 50 NActive= 50 NUniq= 50 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= -0.0044315128 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.0853470140 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3810 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.54D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 257 GePol: Fraction of low-weight points (<1% of avg) = 6.75% GePol: Cavity surface area = 409.709 Ang**2 GePol: Cavity volume = 527.266 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095962918 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.0757507221 Hartrees. Leave Link 301 at Sun May 1 12:52:54 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62588 LenP2D= 133631. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.90D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 12:52:59 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 12:52:59 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000189 -0.000120 -0.000199 Rot= 1.000000 0.000036 -0.000007 -0.000051 Ang= 0.01 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= -1558.86014298282 Leave Link 401 at Sun May 1 12:53:24 2016, MaxMem= 1073741824 cpu: 99.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43548300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 6.15D-15 for 2965 2620. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 5.85D-14 for 3608 2245. E= -1559.44550559858 DIIS: error= 7.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44550559858 IErMin= 1 ErrMin= 7.17D-04 ErrMax= 7.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 2.73D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.670 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=1.69D-03 OVMax= 3.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.19D-05 CP: 1.00D+00 E= -1559.44588690205 Delta-E= -0.000381303471 Rises=F Damp=F DIIS: error= 9.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44588690205 IErMin= 2 ErrMin= 9.94D-05 ErrMax= 9.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-06 BMatP= 2.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D+00 0.113D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=2.72D-04 DE=-3.81D-04 OVMax= 1.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.10D-06 CP: 1.00D+00 1.12D+00 E= -1559.44590450109 Delta-E= -0.000017599032 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44590450109 IErMin= 3 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-07 BMatP= 7.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-01 0.193D+00 0.840D+00 Coeff: -0.331D-01 0.193D+00 0.840D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.12D-04 DE=-1.76D-05 OVMax= 4.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.14D+00 1.09D+00 E= -1559.44590520265 Delta-E= -0.000000701568 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44590520265 IErMin= 4 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 6.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.707D-01 0.399D+00 0.669D+00 Coeff: 0.214D-02-0.707D-01 0.399D+00 0.669D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=6.96D-05 DE=-7.02D-07 OVMax= 1.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.10D-07 CP: 1.00D+00 1.14D+00 1.19D+00 8.45D-01 E= -1559.44590551517 Delta-E= -0.000000312521 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44590551517 IErMin= 5 ErrMin= 2.86D-06 ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 3.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.377D-01 0.108D+00 0.250D+00 0.677D+00 Coeff: 0.248D-02-0.377D-01 0.108D+00 0.250D+00 0.677D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=1.20D-05 DE=-3.13D-07 OVMax= 4.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.14D+00 1.21D+00 9.18D-01 9.33D-01 E= -1559.44590552805 Delta-E= -0.000000012879 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44590552805 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-03-0.789D-02-0.807D-02 0.174D-01 0.333D+00 0.665D+00 Coeff: 0.907D-03-0.789D-02-0.807D-02 0.174D-01 0.333D+00 0.665D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.10D-05 DE=-1.29D-08 OVMax= 2.49D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.95D-08 CP: 1.00D+00 1.14D+00 1.22D+00 9.29D-01 1.05D+00 CP: 9.24D-01 E= -1559.44590553124 Delta-E= -0.000000003186 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44590553124 IErMin= 7 ErrMin= 3.72D-07 ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-04 0.302D-02-0.182D-01-0.318D-01 0.173D-01 0.225D+00 Coeff-Com: 0.805D+00 Coeff: -0.621D-04 0.302D-02-0.182D-01-0.318D-01 0.173D-01 0.225D+00 Coeff: 0.805D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=4.64D-06 DE=-3.19D-09 OVMax= 1.08D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.14D+00 1.22D+00 9.40D-01 1.09D+00 CP: 1.03D+00 1.01D+00 E= -1559.44590553175 Delta-E= -0.000000000506 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44590553175 IErMin= 8 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.236D-02-0.851D-02-0.182D-01-0.239D-01 0.511D-01 Coeff-Com: 0.400D+00 0.597D+00 Coeff: -0.122D-03 0.236D-02-0.851D-02-0.182D-01-0.239D-01 0.511D-01 Coeff: 0.400D+00 0.597D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=8.87D-07 DE=-5.06D-10 OVMax= 2.72D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.32D-09 CP: 1.00D+00 1.14D+00 1.22D+00 9.42D-01 1.10D+00 CP: 1.04D+00 1.11D+00 1.02D+00 E= -1559.44590553165 Delta-E= 0.000000000092 Rises=F Damp=F DIIS: error= 6.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.44590553175 IErMin= 9 ErrMin= 6.13D-08 ErrMax= 6.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 4.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-04 0.513D-03-0.806D-03-0.291D-02-0.119D-01-0.913D-02 Coeff-Com: 0.492D-01 0.236D+00 0.739D+00 Coeff: -0.379D-04 0.513D-03-0.806D-03-0.291D-02-0.119D-01-0.913D-02 Coeff: 0.492D-01 0.236D+00 0.739D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=4.24D-07 DE= 9.19D-11 OVMax= 1.28D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44590553 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0037 KE= 1.553641132940D+03 PE=-8.766195931394D+03 EE= 3.099033142201D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.02 (included in total energy above) Leave Link 502 at Sun May 1 14:13:14 2016, MaxMem= 1073741824 cpu: 19139.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 14:13:14 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.45384690D+02 Leave Link 801 at Sun May 1 14:13:14 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 14:13:14 2016, MaxMem= 1073741824 cpu: 0.1 (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 Sun May 1 14:13:15 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 14:13:15 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 14:13:15 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62588 LenP2D= 133631. 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 = 270 Leave Link 701 at Sun May 1 14:14:14 2016, MaxMem= 1073741824 cpu: 235.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 14:14:14 2016, MaxMem= 1073741824 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 Sun May 1 14:34:36 2016, MaxMem= 1073741824 cpu: 4880.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.92957917D-01-1.55389038D-01 6.55009705D-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 0.000191406 -0.000082652 0.000076111 2 6 0.000096417 -0.000070633 0.000045217 3 6 0.000010607 -0.000104681 0.000023294 4 6 0.000120914 0.000011393 0.000041328 5 6 0.000030494 -0.000106899 0.000045822 6 6 0.000127461 -0.000010289 0.000068415 7 6 0.000053644 -0.000045084 0.000048883 8 8 -0.000029636 0.000112586 0.000092721 9 14 -0.000051520 0.000171861 0.000056629 10 1 -0.000002338 0.000028140 -0.000020817 11 6 0.000051463 0.000060601 0.000076934 12 6 -0.000123590 0.000039564 -0.000037011 13 6 -0.000007360 0.000056236 -0.000006285 14 6 -0.000007406 0.000097268 -0.000034984 15 6 -0.000015518 0.000009910 -0.000023698 16 6 -0.000006788 0.000082318 -0.000064613 17 6 -0.000011566 -0.000000927 -0.000052458 18 6 -0.000013115 0.000039480 -0.000079023 19 1 0.000000981 0.000005580 0.000006031 20 1 0.000001110 -0.000006347 -0.000004776 21 1 -0.000001908 0.000008180 0.000000849 22 1 -0.000001460 -0.000001732 -0.000010199 23 1 -0.000001989 0.000003438 -0.000005923 24 1 0.000113580 -0.000028518 0.000012168 25 1 -0.000036713 0.000032534 -0.000059949 26 6 -0.000194485 -0.000202378 -0.000158684 27 6 -0.000208281 0.000119509 -0.000136635 28 1 0.000001457 -0.000001873 0.000001980 29 1 0.000017445 -0.000019815 -0.000020721 30 1 0.000011757 0.000003286 0.000031911 31 1 -0.000017470 -0.000022906 -0.000028058 32 1 0.000161712 -0.000078942 0.000061086 33 1 -0.000295925 0.000023031 -0.000119632 34 1 -0.000016600 0.000068571 0.000047313 35 1 0.000087615 -0.000012986 0.000042289 36 1 -0.000002609 -0.000006610 -0.000014625 37 1 0.000001405 0.000007800 0.000015629 38 6 -0.000020733 0.000036906 0.000033186 39 6 -0.000011283 0.000026130 0.000016211 40 6 -0.000027847 0.000029578 0.000049351 41 6 -0.000011721 0.000007593 0.000016775 42 1 -0.000000559 0.000002550 0.000000092 43 6 -0.000030490 0.000011166 0.000047275 44 1 0.000001711 0.000004319 0.000004003 45 6 -0.000019946 0.000000875 0.000031194 46 1 0.000000272 0.000001123 -0.000000595 47 1 -0.000000807 -0.000001070 0.000002288 48 1 -0.000000059 -0.000000546 0.000000585 49 1 -0.000002196 0.000002810 0.000003238 50 1 0.000090466 -0.000299447 -0.000120123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299447 RMS 0.000070634 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 14:34:36 2016, MaxMem= 1073741824 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 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 0.427662 1.653384 -0.107879 2 6 1.906954 0.725627 0.430072 3 6 2.175373 0.537390 1.781526 4 6 2.706568 0.095351 -0.517274 5 6 3.252828 -0.238842 2.181913 6 6 3.759725 -0.715884 -0.118660 7 6 4.041461 -0.873376 1.231184 8 8 -0.435541 0.930626 -1.330901 9 14 -1.232061 -0.525160 -1.313526 10 1 -0.403208 0.895110 0.825316 11 6 1.272177 2.781030 -1.406858 12 6 0.085301 3.154926 0.940545 13 6 -0.115309 -1.903737 -0.735681 14 6 0.520839 -2.721683 -1.671949 15 6 0.179672 -2.098955 0.617866 16 6 1.428986 -3.695689 -1.275847 17 6 1.089925 -3.064507 1.018790 18 6 1.717443 -3.863056 0.070270 19 1 0.308155 -2.596439 -2.728454 20 1 -0.298172 -1.477456 1.368236 21 1 1.911819 -4.320370 -2.016924 22 1 1.315879 -3.191618 2.070085 23 1 2.430542 -4.615840 0.382807 24 1 -1.001303 3.287062 0.886950 25 1 0.311048 2.899276 1.977239 26 6 0.801044 4.203540 -1.130301 27 6 0.815978 4.365874 0.392380 28 1 4.869271 -1.497633 1.542883 29 1 1.529909 0.985449 2.529192 30 1 2.493706 0.223312 -1.573091 31 1 1.425086 4.951578 -1.621696 32 1 -0.221413 4.342073 -1.497728 33 1 1.851551 4.368668 0.744843 34 1 2.350459 2.732072 -1.232081 35 1 1.078354 2.458941 -2.426992 36 1 3.466950 -0.363402 3.236004 37 1 4.359853 -1.224639 -0.862384 38 6 -2.767420 -0.408686 -0.258753 39 6 -3.332982 -1.542388 0.328312 40 6 -3.405157 0.819996 -0.069877 41 6 -4.497303 -1.453201 1.079813 42 1 -2.855123 -2.508702 0.205694 43 6 -4.568284 0.915256 0.679855 44 1 -2.985103 1.716578 -0.513786 45 6 -5.115787 -0.223657 1.256021 46 1 -4.920066 -2.342411 1.530414 47 1 -5.048692 1.876043 0.816429 48 1 -6.022903 -0.151491 1.842832 49 1 -1.575455 -0.783635 -2.726824 50 1 0.356906 5.303264 0.711226 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36980 NET REACTION COORDINATE UP TO THIS POINT = 2.58822 # 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 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 14:34:36 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.433298 1.649659 -0.105729 2 6 0 1.912351 0.721338 0.433172 3 6 0 2.176669 0.529069 1.784802 4 6 0 2.715851 0.095604 -0.513844 5 6 0 3.254413 -0.246255 2.186022 6 6 0 3.768436 -0.716088 -0.114555 7 6 0 4.046442 -0.877133 1.235620 8 8 0 -0.437944 0.937040 -1.327253 9 14 0 -1.233615 -0.519716 -1.311551 10 1 0 -0.394521 0.888910 0.829195 11 6 0 1.285304 2.774339 -1.401649 12 6 0 0.078905 3.153061 0.934306 13 6 0 -0.115987 -1.898890 -0.736562 14 6 0 0.520462 -2.714399 -1.674805 15 6 0 0.178546 -2.097939 0.616546 16 6 0 1.428554 -3.689407 -1.281064 17 6 0 1.088936 -3.064344 1.015097 18 6 0 1.716839 -3.860241 0.064648 19 1 0 0.308035 -2.586479 -2.731032 20 1 0 -0.299662 -1.478715 1.368509 21 1 0 1.911571 -4.312113 -2.023668 22 1 0 1.314634 -3.194185 2.066109 23 1 0 2.430033 -4.613685 0.375370 24 1 0 -1.008920 3.273083 0.882145 25 1 0 0.309392 2.905774 1.971995 26 6 0 0.789551 4.192525 -1.143425 27 6 0 0.796043 4.368418 0.377555 28 1 0 4.874123 -1.501287 1.547853 29 1 0 1.527652 0.973557 2.531597 30 1 0 2.506763 0.227773 -1.569871 31 1 0 1.404181 4.945805 -1.639231 32 1 0 -0.233537 4.311143 -1.516668 33 1 0 1.829661 4.387075 0.732994 34 1 0 2.362284 2.743576 -1.205183 35 1 0 1.115776 2.440093 -2.423814 36 1 0 3.465953 -0.373422 3.240305 37 1 0 4.371306 -1.222016 -0.857983 38 6 0 -2.768676 -0.405631 -0.256374 39 6 0 -3.333612 -1.540343 0.329374 40 6 0 -3.407044 0.822511 -0.066183 41 6 0 -4.498016 -1.452625 1.080891 42 1 0 -2.855234 -2.506258 0.205643 43 6 0 -4.570340 0.916249 0.683495 44 1 0 -2.987357 1.719767 -0.509098 45 6 0 -5.117238 -0.223614 1.258333 46 1 0 -4.920321 -2.342557 1.530492 47 1 0 -5.051346 1.876596 0.821024 48 1 0 -6.024487 -0.152615 1.845076 49 1 0 -1.577121 -0.775616 -2.725248 50 1 0 0.324441 5.301785 0.687102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827510 0.000000 3 C 2.805204 1.390588 0.000000 4 C 2.791361 1.390681 2.400497 0.000000 5 C 4.099427 2.410364 1.386953 2.774202 0.000000 6 C 4.089008 2.410654 2.773391 1.387880 2.403668 7 C 4.608546 2.784488 2.403134 2.403604 1.388733 8 O 1.661026 2.944402 4.085036 3.363937 5.232283 9 Si 2.989782 3.805440 4.724129 4.075934 5.696508 10 H 1.462226 2.346609 2.766530 3.479584 4.055157 11 C 1.915784 2.823928 3.998654 3.163903 5.086528 12 C 1.862118 3.086411 3.465442 4.289366 4.817260 13 C 3.645801 3.513975 4.184320 3.470867 4.757341 14 C 4.638383 4.264412 5.023145 3.750158 5.335936 15 C 3.825059 3.314819 3.501213 3.539398 3.918284 16 C 5.556759 4.756819 5.268278 4.070881 5.216296 17 C 4.889574 3.917656 3.832522 3.869081 3.741922 18 C 5.659991 4.600532 4.736709 4.120848 4.463771 19 H 4.985256 4.850533 5.795791 4.231675 6.191544 20 H 3.535157 3.257007 3.215076 3.887809 3.849511 21 H 6.434789 5.601044 6.165369 4.728045 6.004658 22 H 5.381120 4.284281 3.832083 4.409340 3.530922 23 H 6.591501 5.360392 5.338409 4.801021 4.799220 24 H 2.385664 3.904715 4.300276 5.091078 5.679951 25 H 2.431073 3.115962 3.028282 4.457297 4.319056 26 C 2.769458 3.974353 4.890758 4.570751 6.071535 27 C 2.785103 3.814503 4.315909 4.768353 5.532571 28 H 5.690670 3.867127 3.384487 3.385084 2.146119 29 H 2.934316 2.148254 1.084663 3.384868 2.142211 30 H 2.909420 2.146884 3.384312 1.084610 3.858811 31 H 3.762821 4.732781 5.641657 5.148925 6.709204 32 H 3.085274 4.614479 5.568921 5.241690 6.829758 33 H 3.185394 3.678908 4.013841 4.555948 5.060529 34 H 2.475165 2.641230 3.725386 2.759477 4.608173 35 H 2.542456 3.427976 4.742358 3.421236 5.748115 36 H 4.948313 3.390012 2.143650 3.856978 1.082790 37 H 4.931562 3.389714 3.855780 2.143614 3.386078 38 C 3.807828 4.863902 5.431068 5.513399 6.501408 39 C 4.955304 5.713676 6.063327 6.323239 6.965909 40 C 3.928609 5.343739 5.889830 6.182123 7.112644 41 C 5.945594 6.799887 6.998144 7.548515 7.923181 42 H 5.308771 5.761858 6.084982 6.190666 6.808620 43 C 5.118316 6.490449 6.847256 7.429379 8.052066 44 H 3.445070 5.088406 5.774678 5.929968 7.077331 45 C 6.014838 7.140655 7.351516 8.037401 8.422925 46 H 6.875772 7.568154 7.660168 8.272549 8.464660 47 H 5.567019 7.069521 7.415450 8.079800 8.680746 48 H 6.982608 8.108678 8.229659 9.056469 9.285634 49 H 4.097026 4.938917 6.011131 4.907030 6.909741 50 H 3.738777 4.854527 5.235886 5.853668 6.450756 6 7 8 9 10 6 C 0.000000 7 C 1.387874 0.000000 8 O 4.679434 5.474418 0.000000 9 Si 5.147026 5.873230 1.659963 0.000000 10 H 4.560361 4.796482 2.157421 2.696497 0.000000 11 C 4.472767 5.283211 2.520077 4.147755 3.369468 12 C 5.448216 5.663444 3.208197 4.500652 2.315504 13 C 4.107877 4.717976 2.914630 1.865965 3.209517 14 C 4.120311 4.927337 3.791087 2.832909 4.482303 15 C 3.915524 4.102955 3.656434 2.864009 3.048752 16 C 3.959345 4.593029 4.988983 4.139446 5.360762 17 C 3.737665 3.685018 4.881499 4.157242 4.226513 18 C 3.758571 3.961963 5.440071 4.664569 5.253266 19 H 4.724266 5.712432 3.865522 2.943318 5.024652 20 H 4.396647 4.389553 3.622448 2.995776 2.430125 21 H 4.474825 5.194201 5.792997 4.978110 6.364552 22 H 4.113077 3.677120 5.626139 5.005491 4.595958 23 H 4.150013 4.161085 6.475705 5.747052 6.201823 24 H 6.303176 6.550261 3.265662 4.387267 2.462635 25 H 5.425548 5.368256 3.914008 4.989642 2.422649 26 C 5.833251 6.478319 3.484066 5.130953 4.025808 27 C 5.910118 6.230343 4.025351 5.555758 3.705185 28 H 2.145386 1.082642 6.513810 6.814994 5.829933 29 H 3.857218 3.383624 4.330776 4.962282 2.569063 30 H 2.144910 3.385589 3.038621 3.823074 3.822311 31 H 6.322292 7.010915 4.422777 6.077604 5.078076 32 H 6.576836 7.267153 3.385592 4.937553 4.152189 33 H 5.524442 5.733989 4.614043 6.135180 4.146493 34 H 3.890503 4.680112 3.334629 4.857045 3.895953 35 H 4.725544 5.743192 2.423976 3.939192 3.907587 36 H 3.385853 2.146964 6.149822 6.544214 4.723367 37 H 1.082635 2.146545 5.292506 5.666929 5.478657 38 C 6.546017 6.992438 2.895144 1.866234 2.913916 39 C 7.163488 7.465006 4.155326 2.853822 3.845692 40 C 7.338743 7.754865 3.227843 2.841885 3.143470 41 C 8.384856 8.565214 5.290921 4.153362 4.731259 42 H 6.868788 7.165754 4.477652 2.979577 4.239232 43 C 8.534436 8.818729 4.595676 4.144386 4.178450 44 H 7.192343 7.698198 2.789542 2.955474 3.033835 45 C 9.004586 9.186982 5.470665 4.666317 4.870927 46 H 8.991444 9.090503 6.246132 4.999175 5.605092 47 H 9.240448 9.514445 5.175069 4.986508 4.760422 48 H 10.002949 10.115333 6.516171 5.749044 5.814921 49 H 5.949306 6.879189 2.487028 1.477166 4.099177 50 H 6.979868 7.234168 4.867223 6.349176 4.473317 11 12 13 14 15 11 C 0.000000 12 C 2.656221 0.000000 13 C 4.923924 5.324658 0.000000 14 C 5.548500 6.436576 1.396576 0.000000 15 C 5.388610 5.261549 1.399025 2.397336 0.000000 16 C 6.466458 7.317703 2.426528 1.389353 2.774205 17 C 6.322139 6.299429 2.424548 2.771498 1.386214 18 C 6.808370 7.254345 2.801444 2.402076 2.403465 19 H 5.608983 6.813921 2.151856 1.084944 3.385516 20 H 5.317365 4.667462 2.154439 3.385451 1.085159 21 H 7.141213 8.236328 3.404597 2.146993 3.857029 22 H 6.902860 6.564718 3.402856 3.854263 2.143287 23 H 7.684472 8.134037 3.884421 3.384814 3.384721 24 H 3.275350 1.095668 5.492435 6.687820 5.507131 25 H 3.514420 1.091364 5.531909 6.702988 5.185703 26 C 1.524369 2.429500 6.171780 6.932559 6.560546 27 C 2.438448 1.517020 6.430568 7.379324 6.500169 28 H 6.313491 6.710701 5.502530 5.550814 4.824082 29 H 4.332663 3.066014 4.651168 5.684124 3.862848 30 H 2.829357 4.552219 3.477918 3.551448 3.950943 31 H 2.187657 3.404906 7.069341 7.711093 7.497003 32 H 2.163763 2.728745 6.259944 7.067656 6.767330 33 H 2.730191 2.151387 6.742291 7.611993 6.692918 34 H 1.095185 3.155774 5.283363 5.779476 5.614952 35 H 1.088707 3.586139 4.815686 5.242538 5.542195 36 H 6.017589 5.406090 5.565323 6.189863 4.545890 37 H 5.078369 6.385789 4.539680 4.209917 4.529979 38 C 5.278127 4.710703 3.081747 4.261548 3.508848 39 C 6.553420 5.834317 3.408502 4.499892 3.567721 40 C 5.254639 4.310949 4.322786 5.524735 4.674570 41 C 7.581360 6.494770 4.764920 5.862684 4.743657 42 H 6.900156 6.416230 2.959750 3.869720 3.088590 43 C 6.487595 5.165435 5.457364 6.682772 5.625098 44 H 4.490479 3.679635 4.625060 5.772824 5.085754 45 C 7.553527 6.205388 5.639031 6.825758 5.654230 46 H 8.560949 7.453154 5.330853 6.325687 5.185902 47 H 6.774906 5.287880 6.406101 7.638812 6.571949 48 H 8.517119 7.000599 6.680172 7.860576 6.615980 49 H 4.748429 5.618653 2.711370 3.043380 3.999812 50 H 3.416741 2.176790 7.353265 8.359201 7.401499 16 17 18 19 20 16 C 0.000000 17 C 2.403830 0.000000 18 C 1.386807 1.389629 0.000000 19 H 2.138790 3.856378 3.379797 0.000000 20 H 3.859291 2.137129 3.382010 4.289834 0.000000 21 H 1.082834 3.386407 2.145501 2.459574 4.942121 22 H 3.385526 1.082785 2.147380 4.939141 2.456712 23 H 2.145000 2.146684 1.082992 4.273427 4.273827 24 H 7.687458 6.676949 7.679998 7.008843 4.828994 25 H 7.438503 6.096364 7.169228 7.230720 4.467538 26 C 7.908989 7.577004 8.195507 6.979058 6.297553 27 C 8.251038 7.465801 8.285928 7.633614 6.030881 28 H 4.966144 4.129724 4.211057 6.351036 5.176942 29 H 6.024071 4.335537 5.430214 6.469667 3.271925 30 H 4.073112 4.419313 4.472973 3.755358 4.407063 31 H 8.642671 8.444367 8.974821 7.689530 7.295482 32 H 8.174769 7.909272 8.548453 7.024612 6.469242 33 H 8.333479 7.493457 8.275121 7.933806 6.272591 34 H 6.500837 6.346888 6.755699 5.912499 5.615835 35 H 6.242954 6.490428 6.800583 5.100319 5.634026 36 H 5.965696 4.224076 5.030119 7.108230 4.348006 37 H 3.863522 4.204349 3.854565 4.677632 5.180840 38 C 5.426778 4.854541 5.670735 4.510674 3.144485 39 C 5.467194 4.727761 5.564086 4.870531 3.207561 40 C 6.724310 6.040748 6.942582 5.703020 4.124294 41 C 6.760640 5.815153 6.741943 6.238150 4.208275 42 H 4.686254 4.064868 4.770430 4.317033 2.989824 43 C 7.813980 6.926939 7.920003 6.908447 4.944066 44 H 7.025337 6.467384 7.320869 5.860064 4.580328 45 C 7.829920 6.829752 7.832915 7.136649 4.979604 46 H 7.072981 6.074354 6.964478 6.749502 4.703503 47 H 8.797060 7.883756 8.904590 7.826819 5.842632 48 H 8.822101 7.730965 8.766102 8.183232 5.895700 49 H 4.428309 5.131892 5.305525 2.614013 4.345699 50 H 9.270074 8.407386 9.288107 8.597012 6.843172 21 22 23 24 25 21 H 0.000000 22 H 4.281632 0.000000 23 H 2.472879 2.473398 0.000000 24 H 8.631814 6.973250 8.618835 0.000000 25 H 8.404178 6.182950 7.974246 1.749467 0.000000 26 C 8.623376 8.070954 9.085552 2.860561 3.404721 27 C 9.075346 7.766151 9.129518 2.170774 2.217745 28 H 5.425239 3.975482 4.127386 7.605785 6.359156 29 H 6.988286 4.199063 6.056474 3.800356 2.351760 30 H 4.601169 5.133353 5.218196 5.257976 4.954285 31 H 9.279779 8.944104 9.823179 3.870194 4.289668 32 H 8.900510 8.459496 9.504050 2.726370 3.800080 33 H 9.125885 7.714787 9.027847 3.052993 2.457762 34 H 7.117290 6.859732 7.525426 4.000291 3.786177 35 H 6.810704 7.207221 7.701850 4.017160 4.493357 36 H 6.755650 3.736792 5.221189 6.235576 4.725000 37 H 4.117987 4.667226 4.097940 7.223627 6.445663 38 C 6.347334 5.462909 6.718140 4.233899 5.040390 39 C 6.382120 5.230452 6.532010 5.373902 5.978097 40 C 7.647469 6.555513 7.988658 3.557475 4.722928 41 C 7.674488 6.147405 7.647740 5.877551 6.549876 42 H 5.563576 4.617616 5.692461 6.104696 6.513444 43 C 8.756693 7.310281 8.926384 4.275260 5.424963 44 H 7.916880 7.020380 8.381111 2.874468 4.293133 45 C 8.768781 7.130622 8.775743 5.408021 6.304816 46 H 7.948959 6.315601 7.779462 6.874214 7.422250 47 H 9.740360 8.233393 9.914302 4.277280 5.578661 48 H 9.759591 7.947496 9.671613 6.149679 7.034762 49 H 5.016970 6.096623 6.356248 5.452349 6.259046 50 H 10.114064 8.663927 10.141363 2.435472 2.718831 26 27 28 29 30 26 C 0.000000 27 C 1.531131 0.000000 28 H 7.506411 7.242498 0.000000 29 H 4.940884 4.086591 4.276853 0.000000 30 H 4.341650 4.885076 4.279515 4.282159 0.000000 31 H 1.091341 2.184179 7.985174 5.761060 4.845650 32 H 1.095486 2.156710 8.322489 5.534412 4.917924 33 H 2.154212 1.093184 6.678739 3.870179 4.802233 34 H 2.139335 2.756498 5.648664 4.218187 2.546200 35 H 2.194729 3.415895 6.740460 5.184252 2.749258 36 H 6.872270 6.148887 2.473746 2.464474 4.941587 37 H 6.498284 6.749964 2.473634 4.939246 2.466819 38 C 5.881401 5.991714 7.928940 5.304091 5.473274 39 C 7.213556 7.209011 8.297779 5.899268 6.390880 40 C 5.488976 5.516911 8.751164 5.578754 6.130897 41 C 8.048209 7.899765 9.383891 6.655793 7.675754 42 H 7.744556 7.786049 7.909138 6.060435 6.275220 43 C 6.542175 6.388203 9.787210 6.372148 7.459024 44 H 4.558721 4.702725 8.741231 5.494358 5.791082 45 C 7.756345 7.538530 10.076883 6.870880 8.144193 46 H 9.080736 8.890628 9.830522 7.319507 8.448693 47 H 6.583212 6.371641 10.509677 6.857460 8.096913 48 H 8.616408 8.313422 10.985762 7.666445 9.197216 49 H 5.725882 6.459132 7.772036 6.350877 4.361168 50 H 2.190347 1.090597 8.229355 4.856278 5.966745 31 32 33 34 35 31 H 0.000000 32 H 1.760664 0.000000 33 H 2.473998 3.053446 0.000000 34 H 2.440527 3.048372 2.596402 0.000000 35 H 2.641466 2.478787 3.777011 1.769448 0.000000 36 H 7.506994 7.632836 5.623735 5.540409 6.746959 37 H 6.888846 7.228713 6.360272 4.458995 5.144059 38 C 6.925526 5.501203 6.715176 6.094629 5.280617 39 C 8.269959 6.874463 7.871251 7.290409 6.574266 40 C 6.528701 4.934128 6.384973 6.186514 5.350785 41 C 9.120028 7.625885 8.617577 8.360500 7.677947 42 H 8.779490 7.504440 8.351310 7.534832 6.866539 43 C 7.571479 5.930758 7.280735 7.414007 6.656530 44 H 5.565082 3.913305 5.644554 5.491027 4.584834 45 C 8.811793 7.219086 8.354271 8.415247 7.713884 46 H 10.157101 8.690389 9.564842 9.294568 8.657063 47 H 7.559547 5.882442 7.325198 7.734280 6.991416 48 H 9.660197 8.047457 9.139647 9.382426 8.713720 49 H 6.542344 5.398241 7.086536 5.496747 4.205156 50 H 2.589284 2.479781 1.761956 3.778621 4.300383 36 37 38 39 40 36 H 0.000000 37 H 4.282025 0.000000 38 C 7.148315 7.211641 0.000000 39 C 7.487944 7.802365 1.396361 0.000000 40 C 7.720182 8.081445 1.397146 2.396860 0.000000 41 C 8.321812 9.081700 2.423858 1.388636 2.771685 42 H 7.329091 7.416432 2.152577 1.084963 3.385127 43 C 8.531268 9.322090 2.424193 2.773038 1.387105 44 H 7.751431 7.932574 2.151512 3.383969 1.085071 45 C 8.810325 9.772823 2.800573 2.403760 2.402808 46 H 8.782400 9.658920 3.402079 2.145664 3.854481 47 H 9.135639 10.060160 3.402929 3.855879 2.145218 48 H 9.594992 10.794566 3.883350 3.385846 3.384492 49 H 7.821904 6.250578 2.766231 3.605660 3.601841 50 H 6.971078 7.830988 6.559887 7.766855 5.878377 41 42 43 44 45 41 C 0.000000 42 H 2.138910 0.000000 43 C 2.403064 3.857912 0.000000 44 H 3.856712 4.288076 2.138634 0.000000 45 C 1.387584 3.381609 1.388821 3.381854 0.000000 46 H 1.082802 2.458984 3.385218 4.939509 2.145406 47 H 3.384880 4.940750 1.082842 2.460462 2.146267 48 H 2.145721 4.274522 2.146225 4.274588 1.082778 49 H 4.845273 3.635769 4.841622 3.623124 5.357804 50 H 8.308623 8.444387 6.572049 5.022923 7.776131 46 47 48 49 50 46 H 0.000000 47 H 4.280392 0.000000 48 H 2.472649 2.472525 0.000000 49 H 5.634147 5.628545 6.407422 0.000000 50 H 9.308856 6.375653 8.449868 7.224602 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357435 0.1903600 0.1288899 Leave Link 202 at Sun May 1 14:34:37 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.2089211933 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= 50 NActive= 50 NUniq= 50 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= -0.0044317994 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.2044893939 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3807 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.39D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 251 GePol: Fraction of low-weight points (<1% of avg) = 6.59% GePol: Cavity surface area = 409.713 Ang**2 GePol: Cavity volume = 527.379 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0096042957 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.1948850982 Hartrees. Leave Link 301 at Sun May 1 14:34:37 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62596 LenP2D= 133652. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.91D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 14:34:42 2016, MaxMem= 1073741824 cpu: 18.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 14:34:42 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000143 -0.000128 -0.000184 Rot= 1.000000 0.000028 -0.000007 -0.000042 Ang= 0.01 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= -1558.85985001003 Leave Link 401 at Sun May 1 14:35:07 2016, MaxMem= 1073741824 cpu: 100.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43479747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.40D-14 for 3144. Iteration 1 A*A^-1 deviation from orthogonality is 7.54D-15 for 2768 1934. Iteration 1 A^-1*A deviation from unit magnitude is 1.39D-14 for 3144. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-14 for 3523 2242. E= -1559.44555660405 DIIS: error= 7.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44555660405 IErMin= 1 ErrMin= 7.09D-04 ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.91D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.670 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=1.47D-03 OVMax= 4.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.26D-05 CP: 1.00D+00 E= -1559.44596368718 Delta-E= -0.000407083132 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44596368718 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-06 BMatP= 2.91D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.129D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.129D+00 0.113D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=3.53D-04 DE=-4.07D-04 OVMax= 1.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.08D-06 CP: 1.00D+00 1.13D+00 E= -1559.44598255364 Delta-E= -0.000018866456 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44598255364 IErMin= 3 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 7.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.266D-01 0.988D+00 Coeff: -0.144D-01 0.266D-01 0.988D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=8.72D-05 DE=-1.89D-05 OVMax= 2.91D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.14D+00 1.16D+00 E= -1559.44598301520 Delta-E= -0.000000461558 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44598301520 IErMin= 4 ErrMin= 9.89D-06 ErrMax= 9.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 3.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.708D-01 0.490D+00 0.579D+00 Coeff: 0.230D-02-0.708D-01 0.490D+00 0.579D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=6.97D-07 MaxDP=5.57D-05 DE=-4.62D-07 OVMax= 1.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.69D-07 CP: 1.00D+00 1.14D+00 1.22D+00 8.19D-01 E= -1559.44598320667 Delta-E= -0.000000191472 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44598320667 IErMin= 5 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-02-0.324D-01 0.916D-01 0.244D+00 0.695D+00 Coeff: 0.240D-02-0.324D-01 0.916D-01 0.244D+00 0.695D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=1.20D-05 DE=-1.91D-07 OVMax= 3.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.15D+00 1.24D+00 8.96D-01 9.35D-01 E= -1559.44598322226 Delta-E= -0.000000015585 Rises=F Damp=F DIIS: error= 8.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44598322226 IErMin= 6 ErrMin= 8.95D-07 ErrMax= 8.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-03-0.478D-02-0.174D-01 0.329D-01 0.255D+00 0.733D+00 Coeff: 0.658D-03-0.478D-02-0.174D-01 0.329D-01 0.255D+00 0.733D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=9.25D-08 MaxDP=8.20D-06 DE=-1.56D-08 OVMax= 1.73D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 1.15D+00 1.25D+00 9.18D-01 1.02D+00 CP: 9.87D-01 E= -1559.44598322385 Delta-E= -0.000000001599 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44598322385 IErMin= 7 ErrMin= 4.22D-07 ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.322D-02-0.217D-01-0.233D-01-0.676D-03 0.306D+00 Coeff-Com: 0.737D+00 Coeff: -0.100D-03 0.322D-02-0.217D-01-0.233D-01-0.676D-03 0.306D+00 Coeff: 0.737D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=3.43D-06 DE=-1.60D-09 OVMax= 1.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.15D+00 1.25D+00 9.31D-01 1.05D+00 CP: 1.09D+00 9.50D-01 E= -1559.44598322400 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44598322400 IErMin= 8 ErrMin= 1.66D-07 ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.212D-02-0.975D-02-0.148D-01-0.237D-01 0.884D-01 Coeff-Com: 0.378D+00 0.580D+00 Coeff: -0.112D-03 0.212D-02-0.975D-02-0.148D-01-0.237D-01 0.884D-01 Coeff: 0.378D+00 0.580D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=7.75D-07 DE=-1.46D-10 OVMax= 2.06D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.44D-09 CP: 1.00D+00 1.15D+00 1.25D+00 9.32D-01 1.06D+00 CP: 1.10D+00 1.05D+00 9.99D-01 E= -1559.44598322402 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 3.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44598322402 IErMin= 9 ErrMin= 3.90D-08 ErrMax= 3.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-12 BMatP= 3.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-04 0.273D-03-0.251D-04-0.168D-02-0.999D-02-0.200D-01 Coeff-Com: 0.237D-01 0.223D+00 0.784D+00 Coeff: -0.259D-04 0.273D-03-0.251D-04-0.168D-02-0.999D-02-0.200D-01 Coeff: 0.237D-01 0.223D+00 0.784D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=4.62D-07 DE=-2.00D-11 OVMax= 1.23D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44598322 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0037 KE= 1.553638855025D+03 PE=-8.766427515969D+03 EE= 3.099147792622D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.03 (included in total energy above) Leave Link 502 at Sun May 1 15:54:55 2016, MaxMem= 1073741824 cpu: 19130.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 15:54:55 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.47209480D+02 Leave Link 801 at Sun May 1 15:54:55 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 15:54:56 2016, MaxMem= 1073741824 cpu: 0.2 (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 Sun May 1 15:54:56 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 15:54:56 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 15:54:56 2016, MaxMem= 1073741824 cpu: 0.0 (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= 72010 NPrTT= 221433 LenC2= 62596 LenP2D= 133652. 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 = 265 Leave Link 701 at Sun May 1 15:55:55 2016, MaxMem= 1073741824 cpu: 235.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 15:55:55 2016, MaxMem= 1073741824 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 Sun May 1 16:16:16 2016, MaxMem= 1073741824 cpu: 4878.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.89519395D-01-1.57646721D-01 6.54295558D-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 0.000241408 -0.000139329 0.000081057 2 6 0.000087692 -0.000077013 0.000033589 3 6 0.000011059 -0.000117359 0.000036524 4 6 0.000124113 0.000006751 0.000051650 5 6 0.000028962 -0.000115758 0.000050801 6 6 0.000127407 -0.000005955 0.000066382 7 6 0.000060583 -0.000049045 0.000065893 8 8 0.000007743 0.000122109 0.000069117 9 14 -0.000050519 0.000177844 0.000060769 10 1 0.000000322 -0.000004595 0.000010755 11 6 0.000744735 0.000002785 -0.000386798 12 6 -0.000057759 -0.000007219 -0.000084143 13 6 -0.000008826 0.000065245 -0.000010591 14 6 -0.000006244 0.000105289 -0.000040392 15 6 -0.000018148 0.000014053 -0.000025385 16 6 -0.000006826 0.000088947 -0.000073177 17 6 -0.000015018 -0.000000298 -0.000056745 18 6 -0.000013068 0.000041164 -0.000083530 19 1 0.000000188 0.000010620 0.000000359 20 1 -0.000000129 -0.000003630 -0.000003680 21 1 -0.000001287 0.000010181 -0.000004974 22 1 -0.000001925 -0.000003063 -0.000008237 23 1 -0.000001393 0.000002891 -0.000008332 24 1 -0.000005947 -0.000027161 0.000003010 25 1 -0.000015703 0.000026085 -0.000050499 26 6 -0.000085112 -0.000390161 -0.000470702 27 6 -0.000370032 -0.000167272 -0.000271114 28 1 0.000005201 -0.000004013 0.000006410 29 1 0.000006497 -0.000019986 -0.000006187 30 1 0.000012780 0.000000529 0.000021805 31 1 -0.000101635 -0.000159257 0.000025866 32 1 0.000275206 -0.000111090 0.000060104 33 1 0.000125435 0.000065099 0.000049164 34 1 -0.001008602 0.000040195 -0.000258833 35 1 0.000175879 0.000338984 0.000923138 36 1 -0.000000930 -0.000012069 -0.000000679 37 1 0.000007767 0.000007322 0.000013549 38 6 -0.000017714 0.000046014 0.000033058 39 6 -0.000009812 0.000030212 0.000012407 40 6 -0.000022619 0.000035896 0.000055569 41 6 -0.000010866 0.000010242 0.000013385 42 1 -0.000000638 0.000003696 -0.000000348 43 6 -0.000027341 0.000015143 0.000053356 44 1 -0.000002102 0.000004287 0.000006196 45 6 -0.000018763 0.000002946 0.000032198 46 1 0.000000129 0.000001133 -0.000000750 47 1 -0.000002231 0.000000038 0.000005104 48 1 -0.000000935 -0.000000886 0.000002006 49 1 -0.000002041 0.000008690 0.000002334 50 1 -0.000158943 0.000130771 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008602 RMS 0.000161547 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 16:16:16 2016, MaxMem= 1073741824 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 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 0.433298 1.649659 -0.105729 2 6 1.912351 0.721338 0.433172 3 6 2.176669 0.529069 1.784802 4 6 2.715851 0.095604 -0.513844 5 6 3.254413 -0.246255 2.186022 6 6 3.768436 -0.716088 -0.114555 7 6 4.046442 -0.877133 1.235620 8 8 -0.437944 0.937040 -1.327253 9 14 -1.233615 -0.519716 -1.311551 10 1 -0.394521 0.888910 0.829195 11 6 1.285304 2.774339 -1.401649 12 6 0.078905 3.153061 0.934306 13 6 -0.115987 -1.898890 -0.736562 14 6 0.520462 -2.714399 -1.674805 15 6 0.178546 -2.097939 0.616546 16 6 1.428554 -3.689407 -1.281064 17 6 1.088936 -3.064344 1.015097 18 6 1.716839 -3.860241 0.064648 19 1 0.308035 -2.586479 -2.731032 20 1 -0.299662 -1.478715 1.368509 21 1 1.911571 -4.312113 -2.023668 22 1 1.314634 -3.194185 2.066109 23 1 2.430033 -4.613685 0.375370 24 1 -1.008920 3.273083 0.882145 25 1 0.309392 2.905774 1.971995 26 6 0.789551 4.192525 -1.143425 27 6 0.796043 4.368418 0.377555 28 1 4.874123 -1.501287 1.547853 29 1 1.527652 0.973557 2.531597 30 1 2.506763 0.227773 -1.569871 31 1 1.404181 4.945805 -1.639231 32 1 -0.233537 4.311143 -1.516668 33 1 1.829661 4.387075 0.732994 34 1 2.362284 2.743576 -1.205183 35 1 1.115776 2.440093 -2.423814 36 1 3.465953 -0.373422 3.240305 37 1 4.371306 -1.222016 -0.857983 38 6 -2.768676 -0.405631 -0.256374 39 6 -3.333612 -1.540343 0.329374 40 6 -3.407044 0.822511 -0.066183 41 6 -4.498016 -1.452625 1.080891 42 1 -2.855234 -2.506258 0.205643 43 6 -4.570340 0.916249 0.683495 44 1 -2.987357 1.719767 -0.509098 45 6 -5.117238 -0.223614 1.258333 46 1 -4.920321 -2.342557 1.530492 47 1 -5.051346 1.876596 0.821024 48 1 -6.024487 -0.152615 1.845076 49 1 -1.577121 -0.775616 -2.725248 50 1 0.324441 5.301785 0.687102 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36992 NET REACTION COORDINATE UP TO THIS POINT = 2.95814 # 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 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 16:16:17 2016, MaxMem= 1073741824 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 0.439389 1.646026 -0.103314 2 6 0 1.918995 0.717915 0.436008 3 6 0 2.177916 0.520504 1.788100 4 6 0 2.726762 0.096490 -0.510189 5 6 0 3.255208 -0.254582 2.190779 6 6 0 3.778296 -0.716117 -0.109606 7 6 0 4.051433 -0.881422 1.241055 8 8 0 -0.439184 0.941351 -1.322664 9 14 0 -1.235371 -0.515083 -1.309387 10 1 0 -0.383938 0.882320 0.834397 11 6 0 1.292489 2.767472 -1.399855 12 6 0 0.072076 3.151636 0.927814 13 6 0 -0.117124 -1.894779 -0.737451 14 6 0 0.520206 -2.706911 -1.678027 15 6 0 0.177026 -2.097747 0.615165 16 6 0 1.428605 -3.682670 -1.286985 17 6 0 1.087846 -3.064864 1.011023 18 6 0 1.716436 -3.857535 0.058332 19 1 0 0.308260 -2.575497 -2.733961 20 1 0 -0.301858 -1.481188 1.368869 21 1 0 1.912384 -4.302519 -2.031503 22 1 0 1.313236 -3.197889 2.061706 23 1 0 2.429961 -4.611553 0.366875 24 1 0 -1.017849 3.256847 0.876019 25 1 0 0.306858 2.913318 1.966758 26 6 0 0.784166 4.181728 -1.156255 27 6 0 0.773773 4.373613 0.364032 28 1 0 4.878525 -1.505903 1.554323 29 1 0 1.524404 0.960573 2.533816 30 1 0 2.522407 0.232895 -1.566627 31 1 0 1.395472 4.935648 -1.653543 32 1 0 -0.236019 4.287277 -1.540063 33 1 0 1.804939 4.416796 0.730964 34 1 0 2.364657 2.743409 -1.204161 35 1 0 1.126425 2.428198 -2.416311 36 1 0 3.462805 -0.385606 3.245463 37 1 0 4.384670 -1.218903 -0.852378 38 6 0 -2.770000 -0.402337 -0.253859 39 6 0 -3.334671 -1.538044 0.330206 40 6 0 -3.408573 0.825439 -0.061953 41 6 0 -4.499144 -1.451707 1.081713 42 1 0 -2.856026 -2.503640 0.205089 43 6 0 -4.572059 0.917743 0.687652 44 1 0 -2.989022 1.723479 -0.503427 45 6 0 -5.118740 -0.223105 1.260732 46 1 0 -4.921257 -2.342368 1.530054 47 1 0 -5.053384 1.877733 0.826637 48 1 0 -6.026099 -0.153206 1.847454 49 1 0 -1.579393 -0.767527 -2.723555 50 1 0 0.279448 5.303252 0.658028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827975 0.000000 3 C 2.804768 1.390742 0.000000 4 C 2.792612 1.390663 2.400656 0.000000 5 C 4.099270 2.410485 1.386891 2.774480 0.000000 6 C 4.089995 2.410631 2.773397 1.387991 2.403832 7 C 4.608924 2.784470 2.403065 2.403730 1.388841 8 O 1.659901 2.950230 4.086952 3.375962 5.236704 9 Si 2.988282 3.810080 4.724129 4.087938 5.699502 10 H 1.463017 2.342914 2.757455 3.478778 4.046690 11 C 1.914795 2.821983 3.999488 3.159556 5.087016 12 C 1.861452 3.094508 3.478147 4.295245 4.830086 13 C 3.639936 3.514107 4.180814 3.479150 4.757877 14 C 4.629721 4.260891 5.017794 3.753904 5.334962 15 C 3.821110 3.315796 3.497796 3.547147 3.918548 16 C 5.547488 4.751245 5.261586 4.070709 5.213742 17 C 4.884130 3.915465 3.827135 3.872246 3.739915 18 C 5.652094 4.595478 4.729936 4.120472 4.460540 19 H 4.975817 4.846620 5.790498 4.234835 6.190655 20 H 3.535002 3.261667 3.214312 3.897751 3.851339 21 H 6.424392 5.594051 6.158037 4.725345 6.001386 22 H 5.377215 4.282915 3.827399 4.411988 3.528593 23 H 6.583370 5.354353 5.331175 4.798229 4.794878 24 H 2.382725 3.907024 4.304925 5.092302 5.684870 25 H 2.430800 3.124416 3.042751 4.463824 4.333422 26 C 2.767189 3.977579 4.900645 4.569491 6.081902 27 C 2.787464 3.831559 4.341202 4.782490 5.560100 28 H 5.691076 3.867145 3.384415 3.385255 2.146168 29 H 2.932842 2.148345 1.084819 3.385007 2.142419 30 H 2.911561 2.147067 3.384610 1.084633 3.859111 31 H 3.760175 4.735987 5.652488 5.147528 6.721304 32 H 3.081660 4.614031 5.576049 5.234635 6.836398 33 H 3.199673 3.712375 4.054348 4.588601 5.104519 34 H 2.474423 2.644124 3.732265 2.760235 4.615913 35 H 2.536487 3.418912 4.735187 3.410461 5.740584 36 H 4.948018 3.390302 2.143801 3.857344 1.082877 37 H 4.932967 3.389802 3.855830 2.143831 3.386208 38 C 3.810333 4.870067 5.431676 5.525299 6.503938 39 C 4.956791 5.718527 6.062317 6.333951 6.966743 40 C 3.934703 5.351870 5.892753 6.194725 7.116686 41 C 5.948896 6.805638 6.997981 7.559417 7.924211 42 H 5.307976 5.764770 6.082101 6.199986 6.807967 43 C 5.125489 6.499003 6.850616 7.441913 8.056044 44 H 3.452549 5.097286 5.778883 5.942838 7.082505 45 C 6.020554 7.148104 7.353384 8.049236 8.425495 46 H 6.878351 7.573065 7.659039 8.282682 8.464631 47 H 5.575756 7.078971 7.420120 8.092626 8.685640 48 H 6.988939 8.116375 8.231845 9.068263 9.288208 49 H 4.094677 4.942479 6.010942 4.918179 6.912826 50 H 3.739053 4.874702 5.268388 5.870642 6.487988 6 7 8 9 10 6 C 0.000000 7 C 1.387881 0.000000 8 O 4.691038 5.482773 0.000000 9 Si 5.159142 5.881263 1.659907 0.000000 10 H 4.557448 4.790478 2.158576 2.696940 0.000000 11 C 4.469829 5.282102 2.517811 4.144084 3.369880 12 C 5.456355 5.674412 3.195528 4.489912 2.316564 13 C 4.117976 4.724219 2.913731 1.865784 3.202214 14 C 4.127755 4.931838 3.789001 2.832324 4.473515 15 C 3.924708 4.108797 3.656639 2.864191 3.040319 16 C 3.963295 4.595346 4.987131 4.138946 5.350206 17 C 3.743119 3.688249 4.881359 4.157285 4.216349 18 C 3.761380 3.963369 5.439040 4.664312 5.242145 19 H 4.731351 5.716816 3.862467 2.942366 5.016854 20 H 4.406685 4.396271 3.623797 2.996308 2.424576 21 H 4.476337 5.195100 5.790552 4.977397 6.353663 22 H 4.117076 3.679295 5.626566 5.005708 4.586370 23 H 4.149634 4.160197 6.474665 5.746789 6.190255 24 H 6.305466 6.554093 3.245086 4.364718 2.458038 25 H 5.434608 5.380385 3.907113 4.986534 2.425776 26 C 5.835166 6.485184 3.467610 5.114881 4.026569 27 C 5.929320 6.255207 4.012061 5.544036 3.708189 28 H 2.145443 1.082679 6.522586 6.823656 5.823695 29 H 3.857330 3.383793 4.327642 4.956221 2.556544 30 H 2.144945 3.385661 3.054905 3.840123 3.825378 31 H 6.324875 7.019340 4.407931 6.062199 5.077954 32 H 6.572281 7.268584 3.359131 4.910660 4.153755 33 H 5.563046 5.777373 4.618679 6.142470 4.158654 34 H 3.894194 4.686544 3.335113 4.856855 3.895401 35 H 4.715933 5.734595 2.420312 3.932718 3.903594 36 H 3.386039 2.147084 6.152570 6.544943 4.713630 37 H 1.082680 2.146486 5.306358 5.682349 5.477223 38 C 6.557396 6.999731 2.894917 1.865994 2.920263 39 C 7.173792 7.470966 4.154904 2.853379 3.849571 40 C 7.350493 7.762918 3.228018 2.841812 3.155170 41 C 8.395019 8.571056 5.290656 4.152931 4.737486 42 H 6.878117 7.170622 4.476954 2.979013 4.239337 43 C 8.545966 8.826543 4.595931 4.144229 4.190840 44 H 7.204395 7.706928 2.790081 2.955676 3.046930 45 C 9.015438 9.193793 5.470661 4.665974 4.880786 46 H 9.000855 9.095441 6.245782 4.998715 5.609796 47 H 9.252198 9.522729 5.175630 4.986520 4.774372 48 H 10.013646 10.121989 6.516235 5.748710 5.825167 49 H 5.961561 6.887475 2.486531 1.477143 4.100016 50 H 7.004569 7.267598 4.844146 6.326011 4.473905 11 12 13 14 15 11 C 0.000000 12 C 2.656131 0.000000 13 C 4.915524 5.317443 0.000000 14 C 5.535583 6.427582 1.396579 0.000000 15 C 5.382836 5.259732 1.399032 2.397412 0.000000 16 C 6.452565 7.311172 2.426483 1.389319 2.774275 17 C 6.314298 6.299490 2.424502 2.771522 1.386221 18 C 6.796821 7.251786 2.801362 2.402051 2.403477 19 H 5.594271 6.801796 2.151833 1.084982 3.385575 20 H 5.315909 4.668770 2.154476 3.385523 1.085147 21 H 7.125168 8.228530 3.404510 2.146874 3.857115 22 H 6.896983 6.568307 3.402838 3.854292 2.143307 23 H 7.672366 8.132735 3.884333 3.384738 3.384758 24 H 3.279749 1.096216 5.473009 6.667471 5.492490 25 H 3.510958 1.091477 5.532657 6.702011 5.191766 26 C 1.522449 2.431359 6.157244 6.913412 6.552736 27 C 2.441321 1.517714 6.426484 7.373475 6.503666 28 H 6.312571 6.722137 5.509987 5.557469 4.830775 29 H 4.335025 3.080464 4.642072 5.674371 3.853566 30 H 2.822161 4.554712 3.490222 3.558607 3.961429 31 H 2.185395 3.405507 7.055629 7.692556 7.490013 32 H 2.160046 2.734049 6.235073 7.036304 6.751603 33 H 2.742856 2.154575 6.759181 7.628957 6.715860 34 H 1.090146 3.157197 5.281083 5.773434 5.615377 35 H 1.084374 3.580249 4.801366 5.223209 5.529501 36 H 6.019232 5.420389 5.563910 6.187739 4.543813 37 H 5.074692 6.392899 4.553698 4.222553 4.542061 38 C 5.278714 4.701539 3.082044 4.262015 3.509213 39 C 6.552953 5.827191 3.408777 4.501036 3.567420 40 C 5.259417 4.301831 4.323138 5.524898 4.675471 41 C 7.583052 6.489261 4.765268 5.863922 4.743586 42 H 6.897148 6.409233 2.959845 3.871225 3.087445 43 C 6.494005 5.159064 5.457806 6.683241 5.626033 44 H 4.497204 3.668570 4.625403 5.772584 5.086932 45 C 7.558183 6.200345 5.639449 6.826661 5.654748 46 H 8.561862 7.448500 5.331192 6.327258 5.185495 47 H 6.783731 5.282367 6.406628 7.639189 6.573154 48 H 8.522741 6.996817 6.680628 7.861586 6.616535 49 H 4.743006 5.605326 2.711741 3.043461 4.000194 50 H 3.419256 2.178357 7.342770 8.347325 7.401831 16 17 18 19 20 16 C 0.000000 17 C 2.403880 0.000000 18 C 1.386832 1.389631 0.000000 19 H 2.138865 3.856441 3.379865 0.000000 20 H 3.859350 2.137138 3.382018 4.289869 0.000000 21 H 1.082849 3.386534 2.145650 2.459525 4.942196 22 H 3.385566 1.082789 2.147374 4.939208 2.456748 23 H 2.144945 2.146730 1.082986 4.273444 4.273876 24 H 7.669460 6.664548 7.665465 6.986183 4.817107 25 H 7.439907 6.104263 7.174500 7.226607 4.476571 26 C 7.891840 7.569835 8.183771 6.955266 6.294785 27 C 8.249748 7.473163 8.290589 7.622623 6.037000 28 H 4.971246 4.134584 4.215088 6.357730 5.183760 29 H 6.013934 4.325924 5.420246 6.460052 3.264128 30 H 4.075077 4.424642 4.474562 3.761938 4.419467 31 H 8.626174 8.438171 8.964018 7.665940 7.293263 32 H 8.145862 7.893961 8.526718 6.987081 6.460759 33 H 8.355542 7.521162 8.302097 7.945936 6.295373 34 H 6.494424 6.346126 6.751781 5.904220 5.619431 35 H 6.221688 6.474707 6.781034 5.080084 5.625912 36 H 5.962523 4.220377 5.026122 7.106356 4.346791 37 H 3.872642 4.212943 3.861508 4.690183 5.192906 38 C 5.427358 4.855095 5.671329 4.511011 3.144661 39 C 5.468411 4.727932 5.564858 4.872000 3.206245 40 C 6.724733 6.041814 6.943374 5.702705 4.125465 41 C 6.762110 5.815645 6.743053 6.239665 4.207201 42 H 4.687692 4.064311 4.770952 4.319246 2.987235 43 C 7.814791 6.928221 7.921143 6.908522 4.945053 44 H 7.025371 6.468588 7.321518 5.859057 4.582165 45 C 7.831166 6.830787 7.834186 7.137482 4.979640 46 H 7.074805 6.074595 6.965678 6.751595 4.701751 47 H 8.797821 7.885300 8.905844 7.826644 5.844088 48 H 8.823516 7.732113 8.767546 8.184190 5.895720 49 H 4.428301 5.132153 5.305614 2.613829 4.346188 50 H 9.265550 8.414479 9.292179 8.577942 6.846301 21 22 23 24 25 21 H 0.000000 22 H 4.281769 0.000000 23 H 2.472975 2.473455 0.000000 24 H 8.613011 6.964440 8.605716 0.000000 25 H 8.404291 6.194244 7.980657 1.750021 0.000000 26 C 8.603567 8.068081 9.074710 2.869286 3.404394 27 C 9.072501 7.778223 9.136530 2.172374 2.217927 28 H 5.429291 3.978887 4.129233 7.609935 6.371794 29 H 6.978023 4.190499 6.046839 3.805814 2.370061 30 H 4.599806 5.137818 5.216863 5.257777 4.957634 31 H 9.260334 8.942274 9.813323 3.878295 4.287363 32 H 8.868018 8.449890 9.483303 2.740529 3.805296 33 H 9.147088 7.745713 9.057279 3.055267 2.455989 34 H 7.108737 6.860787 7.521163 4.004012 3.783931 35 H 6.787368 7.193080 7.681369 4.015471 4.485346 36 H 6.752213 3.732407 5.216481 6.241633 4.741096 37 H 4.124466 4.673541 4.100920 7.225435 6.453784 38 C 6.347925 5.463494 6.718810 4.211447 5.039024 39 C 6.383696 5.230317 6.532901 5.353182 5.979436 40 C 7.647723 6.556872 7.989572 3.536537 4.720099 41 C 7.676388 6.147625 7.649061 5.859369 6.552435 42 H 5.565612 4.616466 5.693078 6.083770 6.515424 43 C 8.757450 7.311850 8.927727 4.259025 5.424229 44 H 7.916530 7.022050 8.381852 2.853000 4.287231 45 C 8.770241 7.131704 8.777263 5.392158 6.306562 46 H 7.951448 6.315336 7.780913 6.856790 7.426044 47 H 9.740965 8.235361 9.915779 4.264965 5.577140 48 H 9.761281 7.948700 9.673362 6.136343 7.037339 49 H 5.016733 6.096941 6.356274 5.428429 6.253447 50 H 10.107961 8.678043 10.149524 2.432750 2.724942 26 27 28 29 30 26 C 0.000000 27 C 1.532384 0.000000 28 H 7.513997 7.268733 0.000000 29 H 4.953829 4.113424 4.277036 0.000000 30 H 4.333955 4.891902 4.279607 4.282425 0.000000 31 H 1.090590 2.184720 7.994726 5.775104 4.836675 32 H 1.095092 2.157015 8.324344 5.546399 4.903838 33 H 2.158432 1.095357 6.723333 3.908255 4.826873 34 H 2.137523 2.765449 5.655565 4.225755 2.541445 35 H 2.186263 3.411643 6.732112 5.178424 2.736802 36 H 6.885548 6.179296 2.473719 2.464962 4.941974 37 H 6.497906 6.767161 2.473554 4.939388 2.466960 38 C 5.870270 5.979115 7.936454 5.298166 5.489668 39 C 7.203484 7.199177 8.303980 5.891485 6.406213 40 C 5.480989 5.501184 8.759195 5.575889 6.147494 41 C 8.040986 7.890062 9.389727 6.649123 7.691149 42 H 7.732943 7.778002 7.914493 6.050778 6.289288 43 C 6.537793 6.373828 9.794831 6.370009 7.475442 44 H 4.550398 4.683409 8.749945 5.493440 5.807589 45 C 7.751689 7.526991 10.083504 6.866818 8.160209 46 H 9.073695 8.882420 9.835446 7.311874 8.463424 47 H 6.581583 6.356034 10.517667 6.857327 8.113311 48 H 8.613572 8.302462 10.992112 7.663008 9.213141 49 H 5.704205 6.442197 7.781397 6.345064 4.377681 50 H 2.191844 1.093169 8.265557 4.891560 5.973983 31 32 33 34 35 31 H 0.000000 32 H 1.759268 0.000000 33 H 2.474417 3.056116 0.000000 34 H 2.438684 3.043004 2.618820 0.000000 35 H 2.634674 2.465814 3.784209 1.761216 0.000000 36 H 7.522624 7.643193 5.668711 5.549398 6.740315 37 H 6.888808 7.220921 6.397115 4.461403 5.134530 38 C 6.914070 5.483417 6.717439 6.096186 5.279229 39 C 8.259431 6.858128 7.876313 7.291602 6.570831 40 C 6.519650 4.922828 6.380225 6.189785 5.355189 41 C 9.111885 7.614716 8.619966 8.362774 7.677035 42 H 8.767711 7.485089 8.360238 7.534789 6.859642 43 C 7.565459 5.926020 7.274018 7.418223 6.662490 44 H 5.555591 3.902141 5.635578 5.494831 4.592675 45 C 8.805719 7.213111 8.351447 8.418855 7.717003 46 H 10.149181 8.679244 9.569042 9.296537 8.654858 47 H 7.555784 5.883381 7.313862 7.739564 7.000697 48 H 9.655730 8.044761 9.135459 9.386560 8.717909 49 H 6.520809 5.362494 7.089753 5.494611 4.198632 50 H 2.593067 2.475786 1.765856 3.790599 4.293584 36 37 38 39 40 36 H 0.000000 37 H 4.282117 0.000000 38 C 7.147964 7.225947 0.000000 39 C 7.485487 7.815919 1.396358 0.000000 40 C 7.721494 8.095601 1.397154 2.396936 0.000000 41 C 8.319316 9.094893 2.423814 1.388602 2.771771 42 H 7.325133 7.429433 2.152558 1.084957 3.385172 43 C 8.532300 9.335949 2.424143 2.773047 1.387128 44 H 7.754256 7.946742 2.151592 3.384073 1.085080 45 C 8.809567 9.786299 2.800480 2.403714 2.402833 46 H 8.778612 9.671527 3.402055 2.145653 3.854569 47 H 9.137772 10.073982 3.402945 3.855898 2.145301 48 H 9.594151 10.807817 3.883267 3.385794 3.384526 49 H 7.822967 6.266985 2.765919 3.605573 3.601051 50 H 7.013678 7.853195 6.533331 7.744201 5.845569 41 42 43 44 45 41 C 0.000000 42 H 2.138895 0.000000 43 C 2.403102 3.857914 0.000000 44 H 3.856805 4.288148 2.138664 0.000000 45 C 1.387591 3.381582 1.388818 3.381884 0.000000 46 H 1.082805 2.459008 3.385249 4.939604 2.145416 47 H 3.384881 4.940763 1.082853 2.460580 2.146214 48 H 2.145706 4.274490 2.146230 4.274625 1.082788 49 H 4.844907 3.636047 4.840714 3.622310 5.357043 50 H 8.285163 8.425195 6.539930 4.984641 7.748826 46 47 48 49 50 46 H 0.000000 47 H 4.280363 0.000000 48 H 2.472620 2.472439 0.000000 49 H 5.633949 5.627600 6.406614 0.000000 50 H 9.287802 6.340481 8.423039 7.193382 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360676 0.1900576 0.1288865 Leave Link 202 at Sun May 1 16:16:18 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.1396827023 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= 50 NActive= 50 NUniq= 50 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= -0.0044326813 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.1352500210 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3812 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 248 GePol: Fraction of low-weight points (<1% of avg) = 6.51% GePol: Cavity surface area = 409.695 Ang**2 GePol: Cavity volume = 527.455 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0096113189 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.1256387022 Hartrees. Leave Link 301 at Sun May 1 16:16:18 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62602 LenP2D= 133648. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.92D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 16:16:23 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 16:16:23 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000285 -0.000082 -0.000262 Rot= 1.000000 0.000032 -0.000010 -0.000044 Ang= 0.01 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= -1558.86045270940 Leave Link 401 at Sun May 1 16:16:48 2016, MaxMem= 1073741824 cpu: 99.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43594032. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 6.06D-15 for 2173 1601. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1022. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-14 for 3113 3098. E= -1559.44565606881 DIIS: error= 6.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44565606881 IErMin= 1 ErrMin= 6.44D-04 ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.670 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=1.60D-03 OVMax= 3.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.15D-05 CP: 1.00D+00 E= -1559.44601648550 Delta-E= -0.000360416684 Rises=F Damp=F DIIS: error= 8.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44601648550 IErMin= 2 ErrMin= 8.30D-05 ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-06 BMatP= 2.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-01 0.109D+01 Coeff: -0.875D-01 0.109D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=6.67D-06 MaxDP=4.65D-04 DE=-3.60D-04 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 1.00D+00 1.09D+00 E= -1559.44603167246 Delta-E= -0.000015186964 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44603167246 IErMin= 3 ErrMin= 5.78D-05 ErrMax= 5.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 9.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-01 0.469D+00 0.595D+00 Coeff: -0.636D-01 0.469D+00 0.595D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=2.69D-04 DE=-1.52D-05 OVMax= 6.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.11D+00 8.22D-01 E= -1559.44603656489 Delta-E= -0.000004892429 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44603656489 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 4.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02-0.504D-01 0.117D+00 0.934D+00 Coeff: -0.112D-02-0.504D-01 0.117D+00 0.934D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=8.14D-05 DE=-4.89D-06 OVMax= 1.68D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.55D-07 CP: 1.00D+00 1.12D+00 9.27D-01 1.05D+00 E= -1559.44603683297 Delta-E= -0.000000268084 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44603683297 IErMin= 5 ErrMin= 3.31D-06 ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.418D-01 0.225D-01 0.374D+00 0.643D+00 Coeff: 0.230D-02-0.418D-01 0.225D-01 0.374D+00 0.643D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=2.16D-05 DE=-2.68D-07 OVMax= 4.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.12D+00 9.39D-01 1.11D+00 9.31D-01 E= -1559.44603685636 Delta-E= -0.000000023390 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44603685636 IErMin= 6 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.119D-01-0.402D-02 0.445D-01 0.268D+00 0.702D+00 Coeff: 0.110D-02-0.119D-01-0.402D-02 0.445D-01 0.268D+00 0.702D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.07D-05 DE=-2.34D-08 OVMax= 1.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.36D-08 CP: 1.00D+00 1.12D+00 9.46D-01 1.12D+00 1.02D+00 CP: 9.69D-01 E= -1559.44603685968 Delta-E= -0.000000003320 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44603685968 IErMin= 7 ErrMin= 6.30D-07 ErrMax= 6.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03 0.104D-02-0.456D-02-0.345D-01 0.211D-01 0.284D+00 Coeff-Com: 0.733D+00 Coeff: 0.126D-03 0.104D-02-0.456D-02-0.345D-01 0.211D-01 0.284D+00 Coeff: 0.733D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=3.77D-06 DE=-3.32D-09 OVMax= 8.55D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.12D+00 9.48D-01 1.12D+00 1.05D+00 CP: 1.08D+00 9.87D-01 E= -1559.44603686023 Delta-E= -0.000000000546 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44603686023 IErMin= 8 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-04 0.207D-02-0.141D-02-0.212D-01-0.255D-01 0.337D-01 Coeff-Com: 0.323D+00 0.689D+00 Coeff: -0.894D-04 0.207D-02-0.141D-02-0.212D-01-0.255D-01 0.337D-01 Coeff: 0.323D+00 0.689D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.53D-06 DE=-5.46D-10 OVMax= 3.41D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.61D-09 CP: 1.00D+00 1.12D+00 9.48D-01 1.12D+00 1.06D+00 CP: 1.10D+00 1.08D+00 1.04D+00 E= -1559.44603686011 Delta-E= 0.000000000116 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.44603686023 IErMin= 9 ErrMin= 3.60D-08 ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-04 0.590D-03-0.889D-04-0.425D-02-0.957D-02-0.106D-01 Coeff-Com: 0.468D-01 0.209D+00 0.768D+00 Coeff: -0.380D-04 0.590D-03-0.889D-04-0.425D-02-0.957D-02-0.106D-01 Coeff: 0.468D-01 0.209D+00 0.768D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=3.00D-07 DE= 1.16D-10 OVMax= 8.76D-07 Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -1559.44603686 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0037 KE= 1.553646665351D+03 PE=-8.766294349762D+03 EE= 3.099076008849D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.03 (included in total energy above) Leave Link 502 at Sun May 1 17:36:53 2016, MaxMem= 1073741824 cpu: 19199.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 17:36:53 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.48723511D+02 Leave Link 801 at Sun May 1 17:36:54 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 17:36:54 2016, MaxMem= 1073741824 cpu: 0.2 (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 Sun May 1 17:36:54 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 17:36:54 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 17:36:54 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62602 LenP2D= 133648. 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 = 264 Leave Link 701 at Sun May 1 17:37:53 2016, MaxMem= 1073741824 cpu: 234.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 17:37:53 2016, MaxMem= 1073741824 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 Sun May 1 17:58:13 2016, MaxMem= 1073741824 cpu: 4874.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.87260293D-01-1.63753613D-01 6.49457254D-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 0.000150783 0.000008912 0.000112844 2 6 0.000125434 -0.000059979 0.000091682 3 6 -0.000014764 -0.000120155 0.000015775 4 6 0.000150064 0.000050038 0.000057154 5 6 0.000020606 -0.000138894 0.000065148 6 6 0.000174417 -0.000001431 0.000108260 7 6 0.000044884 -0.000042184 0.000052305 8 8 -0.000099719 0.000025548 0.000099238 9 14 -0.000086797 0.000169329 0.000075827 10 1 -0.000015365 0.000079571 -0.000041544 11 6 -0.001361122 0.000152653 0.001082764 12 6 -0.000302519 0.000194440 0.000023166 13 6 -0.000011335 0.000039179 -0.000014990 14 6 -0.000007029 0.000114219 -0.000049523 15 6 -0.000026250 -0.000015132 -0.000034745 16 6 0.000010646 0.000099285 -0.000088777 17 6 -0.000005746 -0.000022660 -0.000075700 18 6 -0.000003956 0.000048669 -0.000110915 19 1 0.000003595 -0.000014379 0.000023554 20 1 0.000004364 -0.000012326 -0.000011264 21 1 -0.000002980 -0.000000088 0.000022115 22 1 0.000000451 0.000000885 -0.000012739 23 1 -0.000000991 0.000002459 0.000005658 24 1 0.000361270 0.000002161 0.000049300 25 1 -0.000084493 0.000032046 -0.000096176 26 6 -0.000497922 0.000194276 0.000423167 27 6 0.000006787 0.000812040 0.000070238 28 1 -0.000011345 0.000006895 -0.000010160 29 1 0.000046375 -0.000012364 -0.000061903 30 1 -0.000002957 -0.000010175 0.000048197 31 1 0.000175662 0.000259157 -0.000116587 32 1 -0.000019286 0.000013968 0.000077224 33 1 -0.001226137 -0.000128568 -0.000521244 34 1 0.002098333 0.000144978 0.000693910 35 1 -0.000173495 -0.000752207 -0.001851563 36 1 -0.000008506 0.000012731 -0.000057723 37 1 -0.000026701 0.000013704 0.000024753 38 6 -0.000028069 0.000034870 0.000048503 39 6 -0.000022461 0.000028877 0.000017587 40 6 -0.000021788 0.000037351 0.000074432 41 6 -0.000023482 0.000009466 0.000018770 42 1 -0.000001783 -0.000001697 -0.000000842 43 6 -0.000026188 0.000016481 0.000073133 44 1 0.000006743 -0.000003905 -0.000004078 45 6 -0.000021933 0.000004712 0.000043269 46 1 -0.000000156 0.000002468 -0.000002316 47 1 0.000007363 -0.000003544 -0.000005241 48 1 0.000003504 0.000002232 -0.000004064 49 1 0.000001474 -0.000014489 0.000004366 50 1 0.000742518 -0.001259420 -0.000330244 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098333 RMS 0.000345361 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 17:58:13 2016, MaxMem= 1073741824 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 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 0.439389 1.646026 -0.103314 2 6 1.918995 0.717915 0.436008 3 6 2.177916 0.520504 1.788100 4 6 2.726762 0.096490 -0.510189 5 6 3.255208 -0.254582 2.190779 6 6 3.778296 -0.716117 -0.109606 7 6 4.051433 -0.881422 1.241055 8 8 -0.439184 0.941351 -1.322664 9 14 -1.235371 -0.515083 -1.309387 10 1 -0.383938 0.882320 0.834397 11 6 1.292489 2.767472 -1.399855 12 6 0.072076 3.151636 0.927814 13 6 -0.117124 -1.894779 -0.737451 14 6 0.520206 -2.706911 -1.678027 15 6 0.177026 -2.097747 0.615165 16 6 1.428605 -3.682670 -1.286985 17 6 1.087846 -3.064864 1.011023 18 6 1.716436 -3.857535 0.058332 19 1 0.308260 -2.575497 -2.733961 20 1 -0.301858 -1.481188 1.368869 21 1 1.912384 -4.302519 -2.031503 22 1 1.313236 -3.197889 2.061706 23 1 2.429961 -4.611553 0.366875 24 1 -1.017849 3.256847 0.876019 25 1 0.306858 2.913318 1.966758 26 6 0.784166 4.181728 -1.156255 27 6 0.773773 4.373613 0.364032 28 1 4.878525 -1.505903 1.554323 29 1 1.524404 0.960573 2.533816 30 1 2.522407 0.232895 -1.566627 31 1 1.395472 4.935648 -1.653543 32 1 -0.236019 4.287277 -1.540063 33 1 1.804939 4.416796 0.730964 34 1 2.364657 2.743409 -1.204161 35 1 1.126425 2.428198 -2.416311 36 1 3.462805 -0.385606 3.245463 37 1 4.384670 -1.218903 -0.852378 38 6 -2.770000 -0.402337 -0.253859 39 6 -3.334671 -1.538044 0.330206 40 6 -3.408573 0.825439 -0.061953 41 6 -4.499144 -1.451707 1.081713 42 1 -2.856026 -2.503640 0.205089 43 6 -4.572059 0.917743 0.687652 44 1 -2.989022 1.723479 -0.503427 45 6 -5.118740 -0.223105 1.260732 46 1 -4.921257 -2.342368 1.530054 47 1 -5.053384 1.877733 0.826637 48 1 -6.026099 -0.153206 1.847454 49 1 -1.579393 -0.767527 -2.723555 50 1 0.279448 5.303252 0.658028 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36300 NET REACTION COORDINATE UP TO THIS POINT = 3.32114 # 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. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 17:58:15 2016, MaxMem= 1073741824 cpu: 7.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.442689 1.644057 -0.101813 2 6 0 1.921741 0.714675 0.438654 3 6 0 2.177757 0.513779 1.790495 4 6 0 2.733191 0.097746 -0.507475 5 6 0 3.255266 -0.260795 2.193588 6 6 0 3.784327 -0.715255 -0.106689 7 6 0 4.054181 -0.884350 1.244114 8 8 0 -0.439962 0.946045 -1.320687 9 14 0 -1.236079 -0.511289 -1.307879 10 1 0 -0.379723 0.879475 0.836231 11 6 0 1.308096 2.763554 -1.391612 12 6 0 0.066463 3.151265 0.922517 13 6 0 -0.117782 -1.892078 -0.738078 14 6 0 0.520005 -2.701937 -1.680302 15 6 0 0.175878 -2.098457 0.614138 16 6 0 1.428623 -3.678294 -1.291352 17 6 0 1.087080 -3.066080 1.007916 18 6 0 1.716340 -3.856141 0.053558 19 1 0 0.308678 -2.567629 -2.735986 20 1 0 -0.303714 -1.484230 1.369232 21 1 0 1.913210 -4.295570 -2.037454 22 1 0 1.312161 -3.201699 2.058284 23 1 0 2.430449 -4.610328 0.360235 24 1 0 -1.023088 3.248575 0.871603 25 1 0 0.303836 2.920608 1.962311 26 6 0 0.769684 4.173833 -1.167622 27 6 0 0.758861 4.373615 0.349681 28 1 0 4.880903 -1.509170 1.557783 29 1 0 1.521266 0.950083 2.535681 30 1 0 2.533041 0.238885 -1.564017 31 1 0 1.369936 4.934182 -1.671269 32 1 0 -0.252422 4.257658 -1.553855 33 1 0 1.786711 4.421355 0.710063 34 1 0 2.383747 2.767625 -1.149847 35 1 0 1.188236 2.404552 -2.419374 36 1 0 3.460133 -0.395191 3.248340 37 1 0 4.393827 -1.214679 -0.849146 38 6 0 -2.770432 -0.399963 -0.251725 39 6 0 -3.335343 -1.536307 0.330939 40 6 0 -3.408754 0.827692 -0.058198 41 6 0 -4.499791 -1.450677 1.082578 42 1 0 -2.856973 -2.501845 0.204492 43 6 0 -4.572253 0.919255 0.691480 44 1 0 -2.988835 1.726333 -0.498149 45 6 0 -5.119175 -0.222190 1.263100 46 1 0 -4.922141 -2.341809 1.529735 47 1 0 -5.053237 1.879198 0.832002 48 1 0 -6.026501 -0.152823 1.849942 49 1 0 -1.580813 -0.761536 -2.722170 50 1 0 0.264384 5.297845 0.640802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828511 0.000000 3 C 2.805142 1.390459 0.000000 4 C 2.793212 1.390759 2.400470 0.000000 5 C 4.099746 2.410316 1.386894 2.774321 0.000000 6 C 4.090590 2.410669 2.773248 1.387980 2.403688 7 C 4.609472 2.784411 2.402970 2.403663 1.388736 8 O 1.658900 2.954058 4.088859 3.383759 5.240354 9 Si 2.986364 3.811193 4.722813 4.094713 5.700456 10 H 1.463173 2.341360 2.754099 3.479494 4.044228 11 C 1.914623 2.815020 3.992944 3.149464 5.078564 12 C 1.860773 3.100509 3.488163 4.298871 4.840066 13 C 3.636373 3.512764 4.177478 3.484340 4.757436 14 C 4.624421 4.257708 5.013522 3.756586 5.333652 15 C 3.819710 3.315500 3.495012 3.552629 3.918455 16 C 5.542065 4.747027 5.256659 4.071221 5.211596 17 C 4.881817 3.913417 3.823271 3.875034 3.738512 18 C 5.647876 4.591606 4.725046 4.120918 4.458086 19 H 4.969419 4.842916 5.785980 4.236597 6.189068 20 H 3.536562 3.264017 3.213596 3.904800 3.852621 21 H 6.417812 5.588715 6.152480 4.723815 5.998520 22 H 5.376183 4.281678 3.824362 4.414610 3.527446 23 H 6.578907 5.349822 5.325971 4.796930 4.791654 24 H 2.381285 3.908978 4.309162 5.093054 5.689256 25 H 2.430941 3.131340 3.055147 4.468798 4.345774 26 C 2.764533 3.984110 4.912140 4.572268 6.094405 27 C 2.784654 3.840319 4.357470 4.787040 5.577615 28 H 5.691646 3.867114 3.384298 3.385283 2.146016 29 H 2.932798 2.147864 1.084732 3.384677 2.142430 30 H 2.912408 2.147267 3.384457 1.084556 3.858871 31 H 3.761369 4.749790 5.672420 5.157906 6.743840 32 H 3.069612 4.609752 5.577372 5.226247 6.838393 33 H 3.190443 3.719056 4.073009 4.590405 5.126405 34 H 2.475578 2.636549 3.710507 2.768213 4.594500 35 H 2.550545 3.400300 4.719870 3.370993 5.714552 36 H 4.948437 3.390101 2.143835 3.857146 1.082836 37 H 4.933798 3.389992 3.855676 2.144041 3.385919 38 C 3.811121 4.871913 5.430484 5.531997 6.504457 39 C 4.957370 5.719743 6.060316 6.340361 6.966529 40 C 3.937254 5.354794 5.892819 6.201464 7.117901 41 C 5.950485 6.807310 6.996419 7.565838 7.924082 42 H 5.307551 5.765149 6.079301 6.206021 6.807222 43 C 5.128771 6.502133 6.850903 7.448615 8.057226 44 H 3.455316 5.100471 5.779433 5.949282 7.083990 45 C 6.023305 7.150660 7.352892 8.055864 8.426065 46 H 6.879716 7.574383 7.657084 8.288894 8.464119 47 H 5.579651 7.082454 7.420940 8.099149 8.687042 48 H 6.992035 8.119042 8.231509 9.074822 9.288754 49 H 4.092396 4.943470 6.009777 4.924821 6.913976 50 H 3.732752 4.877822 5.279212 5.869802 6.500384 6 7 8 9 10 6 C 0.000000 7 C 1.387834 0.000000 8 O 4.698759 5.488705 0.000000 9 Si 5.166134 5.885465 1.660659 0.000000 10 H 4.557585 4.789254 2.158786 2.695324 0.000000 11 C 4.459245 5.272119 2.522712 4.147823 3.370723 12 C 5.461847 5.682562 3.186131 4.481694 2.316799 13 C 4.124321 4.727566 2.915163 1.865969 3.198212 14 C 4.132670 4.934190 3.789279 2.832221 4.468664 15 C 3.931125 4.112440 3.659481 2.864764 3.037448 16 C 3.966405 4.596550 4.987683 4.138941 5.345089 17 C 3.747515 3.690451 4.883790 4.157756 4.212884 18 C 3.763962 3.964148 5.440513 4.664582 5.237568 19 H 4.735465 5.718691 3.861274 2.941819 5.011702 20 H 4.413813 4.400768 3.627736 2.997139 2.424246 21 H 4.477453 5.195081 5.790139 4.977056 6.347968 22 H 4.120815 3.681257 5.629490 5.006285 4.583870 23 H 4.150012 4.159407 6.475959 5.747013 6.185594 24 H 6.307158 6.557324 3.232308 4.351101 2.455159 25 H 5.441882 5.390603 3.902591 4.984315 2.429308 26 C 5.840962 6.495353 3.450404 5.098345 4.023600 27 C 5.937872 6.269397 3.996942 5.530784 3.707037 28 H 2.145518 1.082708 6.528804 6.828269 5.822409 29 H 3.857061 3.383629 4.326432 4.950911 2.550859 30 H 2.144739 3.385428 3.065621 3.851575 3.828282 31 H 6.339822 7.039882 4.393618 6.047852 5.078337 32 H 6.566544 7.267442 3.325105 4.875545 4.140150 33 H 5.571564 5.794578 4.599979 6.127016 4.153826 34 H 3.896185 4.675288 3.364621 4.886654 3.891835 35 H 4.671338 5.696636 2.446504 3.951563 3.922157 36 H 3.385818 2.146879 6.155134 6.544236 4.710366 37 H 1.082661 2.146209 5.315694 5.692191 5.478390 38 C 6.563941 7.003393 2.895774 1.866037 2.921660 39 C 7.180206 7.474223 4.156101 2.853646 3.850586 40 C 7.356865 7.766757 3.228252 2.841670 3.158752 41 C 8.401299 8.574221 5.291707 4.153137 4.739752 42 H 6.884447 7.173643 4.478399 2.979409 4.239007 43 C 8.552259 8.830275 4.596233 4.144146 4.195216 44 H 7.210431 7.710721 2.789653 2.955463 3.050443 45 C 9.021740 9.197244 5.471358 4.666042 4.884495 46 H 9.007006 9.098359 6.246985 4.998991 5.611700 47 H 9.258232 9.526389 5.175630 4.986402 4.779246 48 H 10.019835 10.125330 6.516887 5.748780 5.829181 49 H 5.968887 6.891999 2.486267 1.477052 4.098505 50 H 7.007576 7.276406 4.825112 6.308310 4.469347 11 12 13 14 15 11 C 0.000000 12 C 2.654650 0.000000 13 C 4.912753 5.312893 0.000000 14 C 5.529559 6.421865 1.396579 0.000000 15 C 5.379972 5.259910 1.399041 2.397304 0.000000 16 C 6.443755 7.307502 2.426531 1.389295 2.774194 17 C 6.308028 6.301138 2.424556 2.771406 1.386235 18 C 6.787897 7.251271 2.801471 2.402014 2.403483 19 H 5.588175 6.793311 2.151715 1.084974 3.385423 20 H 5.316376 4.671659 2.154452 3.385407 1.085103 21 H 7.114387 8.223580 3.404422 2.146682 3.857016 22 H 6.891011 6.572814 3.402864 3.854127 2.143324 23 H 7.661774 8.133076 3.884413 3.384603 3.384828 24 H 3.285088 1.095071 5.462322 6.655971 5.485850 25 H 3.504568 1.091201 5.534601 6.702863 5.198553 26 C 1.526088 2.430812 6.145517 6.899377 6.547434 27 C 2.434349 1.517134 6.419550 7.364871 6.503654 28 H 6.302384 6.730680 5.514023 5.561053 4.834768 29 H 4.331022 3.092564 4.634853 5.666947 3.846556 30 H 2.811435 4.555088 3.500006 3.565707 3.970358 31 H 2.189442 3.406694 7.048544 7.683279 7.490452 32 H 2.166538 2.730973 6.205068 7.003471 6.729326 33 H 2.719267 2.148841 6.751566 7.619691 6.716541 34 H 1.102493 3.132360 5.304718 5.802674 5.627173 35 H 1.095237 3.603359 4.795150 5.202787 5.523056 36 H 6.011496 5.431740 5.561805 6.185219 4.541637 37 H 5.063827 6.397370 4.563532 4.231932 4.551193 38 C 5.285979 4.694469 3.082125 4.262264 3.509322 39 C 6.558774 5.821992 3.409115 4.501944 3.567196 40 C 5.270126 4.293941 4.323179 5.524912 4.675893 41 C 7.590317 6.484918 4.765671 5.864940 4.743515 42 H 6.900708 6.404662 2.960307 3.872527 3.086862 43 C 6.505322 5.152953 5.457978 6.683522 5.626483 44 H 4.509736 3.658356 4.625300 5.772263 5.087396 45 C 7.567825 6.195728 5.639784 6.827380 5.655008 46 H 8.568247 7.445049 5.331707 6.328585 5.185300 47 H 6.796550 5.276141 6.406745 7.639339 6.573647 48 H 8.532833 6.992948 6.681003 7.862401 6.616812 49 H 4.747888 5.595291 2.712047 3.043695 4.000533 50 H 3.412136 2.174015 7.330917 8.333630 7.396879 16 17 18 19 20 16 C 0.000000 17 C 2.403766 0.000000 18 C 1.386793 1.389591 0.000000 19 H 2.138883 3.856316 3.379842 0.000000 20 H 3.859225 2.137079 3.381949 4.289708 0.000000 21 H 1.082831 3.386505 2.145737 2.459320 4.942053 22 H 3.385376 1.082740 2.147226 4.939033 2.456734 23 H 2.144780 2.146819 1.082959 4.273303 4.273899 24 H 7.659685 6.659299 7.658371 6.972556 4.812959 25 H 7.442915 6.112674 7.180727 7.224595 4.485918 26 C 7.880698 7.566377 8.177281 6.936830 6.292971 27 C 8.244684 7.475966 8.290557 7.609526 6.040107 28 H 4.974023 4.137561 4.217276 6.360977 5.188104 29 H 6.006384 4.318814 5.412835 6.452531 3.258380 30 H 4.079016 4.430400 4.478034 3.768000 4.429475 31 H 8.621051 8.441697 8.964642 7.650952 7.296695 32 H 8.116290 7.873632 8.502561 6.949591 6.443318 33 H 8.350940 7.525948 8.303788 7.931314 6.299231 34 H 6.517834 6.353692 6.765197 5.940260 5.625520 35 H 6.191222 6.456343 6.752079 5.059294 5.630459 36 H 5.959413 4.217171 5.022511 7.103754 4.345526 37 H 3.880384 4.220302 3.867962 4.698839 5.201995 38 C 5.427738 4.855438 5.671815 4.511236 3.144493 39 C 5.469489 4.728248 5.565795 4.873248 3.204925 40 C 6.724939 6.042399 6.943873 5.702461 4.125993 41 C 6.763425 5.816204 6.744289 6.241025 4.205991 42 H 4.689128 4.064407 4.772012 4.321121 2.985179 43 C 7.815343 6.929002 7.921979 6.908644 4.945352 44 H 7.025176 6.469044 7.321685 5.858294 4.583088 45 C 7.832212 6.831576 7.835360 7.138302 4.979225 46 H 7.076506 6.075163 6.967190 6.753431 4.700115 47 H 8.798230 7.886077 8.906585 7.826553 5.844590 48 H 8.824712 7.732988 8.768874 8.185140 5.895254 49 H 4.428478 5.132457 5.305889 2.613874 4.346588 50 H 9.255255 8.412303 9.287007 8.559810 6.844698 21 22 23 24 25 21 H 0.000000 22 H 4.281692 0.000000 23 H 2.472957 2.473495 0.000000 24 H 8.602243 6.961870 8.599464 0.000000 25 H 8.406035 6.205527 7.987749 1.748695 0.000000 26 C 8.590404 8.068409 9.069398 2.868549 3.403537 27 C 9.065633 7.785297 9.138137 2.171050 2.217848 28 H 5.431109 3.981341 4.129894 7.613415 6.382485 29 H 6.970227 4.184367 6.039649 3.811294 2.386181 30 H 4.601045 5.142881 5.218059 5.257046 4.959434 31 H 9.252976 8.950165 9.815772 3.877374 4.288817 32 H 8.836376 8.434303 9.460588 2.737703 3.802703 33 H 9.140549 7.755891 9.061351 3.049012 2.453423 34 H 7.134282 6.860993 7.531050 3.990500 3.746326 35 H 6.750043 7.175989 7.647082 4.053746 4.499738 36 H 6.748744 3.729143 5.212368 6.247014 4.755061 37 H 4.130064 4.679537 4.104618 7.226657 6.460102 38 C 6.348314 5.463829 6.719437 4.198441 5.037785 39 C 6.385149 5.230348 6.534128 5.341717 5.980727 40 C 7.647782 6.557631 7.990210 3.523721 4.716575 41 C 7.678190 6.147916 7.650713 5.849354 6.554151 42 H 5.567623 4.616061 5.694453 6.072520 6.517947 43 C 8.758008 7.312779 8.928821 4.249088 5.421870 44 H 7.915985 7.022778 8.382048 2.838592 4.280402 45 C 8.771575 7.132452 8.778824 5.383068 6.306753 46 H 7.953870 6.315481 7.782962 6.847493 7.429065 47 H 9.741300 8.236356 9.916757 4.256626 5.573183 48 H 9.762849 7.949529 9.675153 6.128687 7.037882 49 H 5.016615 6.097247 6.356464 5.413617 6.249356 50 H 10.095806 8.680399 10.146056 2.431123 2.720146 26 27 28 29 30 26 C 0.000000 27 C 1.530437 0.000000 28 H 7.525056 7.284085 0.000000 29 H 4.967081 4.132848 4.276841 0.000000 30 H 4.330170 4.889371 4.279461 4.282175 0.000000 31 H 1.091830 2.184465 8.016885 5.796065 4.838402 32 H 1.095857 2.158608 8.324039 5.550705 4.889729 33 H 2.149724 1.090244 6.742683 3.931039 4.818870 34 H 2.140779 2.732772 5.644291 4.198863 2.566779 35 H 2.207357 3.424798 6.691098 5.174840 2.688913 36 H 6.900378 6.200049 2.473361 2.465127 4.941693 37 H 6.501684 6.773418 2.473313 4.939115 2.467066 38 C 5.855844 5.966963 7.940251 5.292536 5.500642 39 C 7.190455 7.189579 8.307381 5.884699 6.417172 40 C 5.466885 5.487162 8.763032 5.572100 6.157850 41 C 8.029065 7.881176 9.392905 6.642913 7.701935 42 H 7.720105 7.769638 7.917798 6.043114 6.300117 43 C 6.525705 6.361619 9.798463 6.366554 7.485677 44 H 4.534856 4.666063 8.753748 5.490693 5.817189 45 C 7.740291 7.517118 10.086859 6.862154 8.170777 46 H 9.062351 8.874865 9.838381 7.305203 8.474139 47 H 6.570407 6.343124 10.521165 6.854916 8.123001 48 H 8.603126 8.293404 10.995294 7.658684 9.223573 49 H 5.683250 6.424960 7.786573 6.340153 4.389300 50 H 2.188408 1.087869 8.275781 4.906460 5.966667 31 32 33 34 35 31 H 0.000000 32 H 1.761679 0.000000 33 H 2.471323 3.051259 0.000000 34 H 2.448196 3.054965 2.559403 0.000000 35 H 2.644183 2.501724 3.770815 1.781227 0.000000 36 H 7.548092 7.648081 5.695815 5.523229 6.717370 37 H 6.901326 7.213232 6.402583 4.470971 5.083332 38 C 6.900062 5.452464 6.703559 6.116028 5.313667 39 C 8.247164 6.828389 7.865934 7.309210 6.599800 40 C 6.503932 4.895313 6.363764 6.205490 5.403143 41 C 9.099658 7.587886 8.610438 8.376209 7.712335 42 H 8.756696 7.454284 8.351653 7.554250 6.879034 43 C 7.550618 5.903169 7.259578 7.429192 6.713177 44 H 5.537634 3.874284 5.615048 5.511228 4.647473 45 C 8.792455 7.189546 8.340242 8.429422 7.761689 46 H 10.137885 8.652617 9.561431 9.309268 8.686778 47 H 7.540321 5.864913 7.298104 7.747629 7.057154 48 H 9.642812 8.023601 9.125169 9.394680 8.764682 49 H 6.500194 5.321832 7.069852 5.535785 4.217040 50 H 2.588468 2.483062 1.757985 3.755015 4.311534 36 37 38 39 40 36 H 0.000000 37 H 4.281674 0.000000 38 C 7.146357 7.235142 0.000000 39 C 7.482772 7.825351 1.396388 0.000000 40 C 7.720768 8.104144 1.397156 2.396938 0.000000 41 C 8.316548 9.104049 2.423849 1.388608 2.771768 42 H 7.321805 7.439157 2.152563 1.084937 3.385157 43 C 8.531385 9.344399 2.424155 2.773034 1.387130 44 H 7.754111 7.954649 2.151641 3.384121 1.085101 45 C 8.807704 9.795092 2.800516 2.403723 2.402836 46 H 8.775275 9.680742 3.402090 2.145664 3.854557 47 H 9.137232 10.081932 3.402974 3.855891 2.145330 48 H 9.592210 10.816462 3.883306 3.385813 3.384525 49 H 7.822553 6.277729 2.765687 3.605568 3.600522 50 H 7.030130 7.853993 6.517034 7.730439 5.827762 41 42 43 44 45 41 C 0.000000 42 H 2.138888 0.000000 43 C 2.403078 3.857883 0.000000 44 H 3.856822 4.288190 2.138646 0.000000 45 C 1.387589 3.381573 1.388802 3.381877 0.000000 46 H 1.082796 2.459024 3.385208 4.939612 2.145391 47 H 3.384842 4.940736 1.082859 2.460574 2.146165 48 H 2.145720 4.274496 2.146211 4.274596 1.082790 49 H 4.844734 3.636290 4.840121 3.621917 5.356610 50 H 8.272549 8.412395 6.524391 4.963501 7.735681 46 47 48 49 50 46 H 0.000000 47 H 4.280294 0.000000 48 H 2.472611 2.472358 0.000000 49 H 5.633864 5.627018 6.406159 0.000000 50 H 9.276560 6.324618 8.411125 7.171501 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363509 0.1898979 0.1289069 Leave Link 202 at Sun May 1 17:58:16 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.2341902728 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= 50 NActive= 50 NUniq= 50 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= -0.0044328039 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.2297574689 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3804 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 249 GePol: Fraction of low-weight points (<1% of avg) = 6.55% GePol: Cavity surface area = 409.697 Ang**2 GePol: Cavity volume = 527.527 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0096083661 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.2201491027 Hartrees. Leave Link 301 at Sun May 1 17:58:16 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62597 LenP2D= 133654. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.92D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 17:58:21 2016, MaxMem= 1073741824 cpu: 19.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 17:58:22 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000052 -0.000117 -0.000082 Rot= 1.000000 0.000011 0.000023 -0.000019 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= -1558.85880998908 Leave Link 401 at Sun May 1 17:58:47 2016, MaxMem= 1073741824 cpu: 99.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43411248. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 7.19D-15 for 3384 116. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-14 for 3110 3095. E= -1559.44535425877 DIIS: error= 8.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44535425877 IErMin= 1 ErrMin= 8.18D-04 ErrMax= 8.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-04 BMatP= 4.64D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.669 Goal= None Shift= 0.000 RMSDP=4.19D-05 MaxDP=3.06D-03 OVMax= 6.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.18D-05 CP: 1.00D+00 E= -1559.44597260860 Delta-E= -0.000618349834 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44597260860 IErMin= 2 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 4.64D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.624D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.623D-01 0.106D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=8.52D-04 DE=-6.18D-04 OVMax= 2.15D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.89D-06 CP: 1.00D+00 1.11D+00 E= -1559.44599666738 Delta-E= -0.000024058786 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44599666738 IErMin= 3 ErrMin= 9.30D-05 ErrMax= 9.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 2.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-01 0.492D+00 0.574D+00 Coeff: -0.661D-01 0.492D+00 0.574D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=4.47D-04 DE=-2.41D-05 OVMax= 8.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.35D-06 CP: 1.00D+00 1.13D+00 7.53D-01 E= -1559.44600971123 Delta-E= -0.000013043849 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44600971123 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 1.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-02-0.248D-01 0.920D-01 0.937D+00 Coeff: -0.471D-02-0.248D-01 0.920D-01 0.937D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=7.85D-05 DE=-1.30D-05 OVMax= 2.50D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.18D-07 CP: 1.00D+00 1.14D+00 8.36D-01 1.07D+00 E= -1559.44601010014 Delta-E= -0.000000388904 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44601010014 IErMin= 5 ErrMin= 6.56D-06 ErrMax= 6.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 2.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.397D-01 0.103D-01 0.436D+00 0.592D+00 Coeff: 0.146D-02-0.397D-01 0.103D-01 0.436D+00 0.592D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=3.32D-05 DE=-3.89D-07 OVMax= 7.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 1.00D+00 1.14D+00 8.45D-01 1.14D+00 8.80D-01 E= -1559.44601017224 Delta-E= -0.000000072103 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44601017224 IErMin= 6 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 7.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.152D-01-0.637D-02 0.872D-01 0.255D+00 0.678D+00 Coeff: 0.121D-02-0.152D-01-0.637D-02 0.872D-01 0.255D+00 0.678D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=6.03D-06 DE=-7.21D-08 OVMax= 2.41D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.14D+00 8.50D-01 1.15D+00 9.60D-01 CP: 9.34D-01 E= -1559.44601017926 Delta-E= -0.000000007014 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44601017926 IErMin= 7 ErrMin= 6.31D-07 ErrMax= 6.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-10 BMatP= 6.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-03-0.214D-02-0.400D-02-0.932D-02 0.418D-01 0.274D+00 Coeff-Com: 0.699D+00 Coeff: 0.346D-03-0.214D-02-0.400D-02-0.932D-02 0.418D-01 0.274D+00 Coeff: 0.699D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=3.68D-06 DE=-7.01D-09 OVMax= 1.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.36D-08 CP: 1.00D+00 1.14D+00 8.51D-01 1.16D+00 9.81D-01 CP: 1.03D+00 9.28D-01 E= -1559.44601017976 Delta-E= -0.000000000504 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44601017976 IErMin= 8 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-11 BMatP= 6.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-04 0.145D-02-0.788D-03-0.164D-01-0.213D-01 0.517D-02 Coeff-Com: 0.270D+00 0.762D+00 Coeff: -0.404D-04 0.145D-02-0.788D-03-0.164D-01-0.213D-01 0.517D-02 Coeff: 0.270D+00 0.762D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=1.48D-06 DE=-5.04D-10 OVMax= 4.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.14D+00 8.51D-01 1.16D+00 9.92D-01 CP: 1.05D+00 1.02D+00 1.04D+00 E= -1559.44601017975 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.44601017976 IErMin= 9 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 7.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-04 0.835D-03-0.641D-04-0.655D-02-0.130D-01-0.204D-01 Coeff-Com: 0.648D-01 0.347D+00 0.627D+00 Coeff: -0.459D-04 0.835D-03-0.641D-04-0.655D-02-0.130D-01-0.204D-01 Coeff: 0.648D-01 0.347D+00 0.627D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=6.83D-09 MaxDP=5.25D-07 DE= 8.19D-12 OVMax= 1.40D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44601018 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0037 KE= 1.553626993952D+03 PE=-8.766461932864D+03 EE= 3.099168779629D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.03 (included in total energy above) Leave Link 502 at Sun May 1 19:19:19 2016, MaxMem= 1073741824 cpu: 19307.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 19:19:19 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.48089087D+02 Leave Link 801 at Sun May 1 19:19:19 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 19:19:19 2016, MaxMem= 1073741824 cpu: 0.1 (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 Sun May 1 19:19:19 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 19:19:19 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 19:19:20 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62597 LenP2D= 133654. 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 = 264 Leave Link 701 at Sun May 1 19:20:19 2016, MaxMem= 1073741824 cpu: 235.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 19:20:19 2016, MaxMem= 1073741824 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 Sun May 1 19:40:41 2016, MaxMem= 1073741824 cpu: 4882.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.81337307D-01-1.58854622D-01 6.53132166D-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 0.000568914 -0.000462139 0.000119215 2 6 0.000053303 -0.000143696 0.000022238 3 6 -0.000060362 -0.000233753 0.000106954 4 6 0.000204193 0.000040180 0.000068730 5 6 -0.000023005 -0.000210946 0.000125804 6 6 0.000197595 0.000058836 0.000091181 7 6 0.000092342 -0.000073835 0.000128635 8 8 0.000107263 0.000257205 -0.000011708 9 14 -0.000041511 0.000304192 0.000112568 10 1 -0.000050883 -0.000047997 0.000060362 11 6 0.004181533 -0.000568516 -0.002156400 12 6 0.000031650 -0.000231385 -0.000395217 13 6 -0.000011572 0.000108116 -0.000022901 14 6 0.000012280 0.000180912 -0.000083010 15 6 -0.000043135 -0.000009879 -0.000029977 16 6 0.000019126 0.000150753 -0.000148935 17 6 -0.000033044 -0.000040361 -0.000094229 18 6 0.000004567 0.000048487 -0.000146610 19 1 0.000000570 -0.000041959 0.000012603 20 1 0.000010519 0.000017336 -0.000002503 21 1 -0.000008819 -0.000037539 0.000035031 22 1 0.000003533 0.000014088 0.000021538 23 1 -0.000000069 -0.000010464 0.000037163 24 1 -0.000347968 0.000033498 0.000003324 25 1 0.000090170 -0.000046620 0.000050148 26 6 0.000169867 -0.001298071 -0.001655629 27 6 -0.001180800 -0.001276202 -0.001025632 28 1 -0.000012338 0.000023889 -0.000029954 29 1 -0.000009596 0.000050680 0.000008899 30 1 -0.000058269 -0.000046209 0.000038616 31 1 -0.000289025 -0.000349657 0.000218745 32 1 0.000426951 -0.000113293 0.000142312 33 1 0.001849406 0.000233273 0.000759834 34 1 -0.005109351 -0.000263031 -0.001715903 35 1 0.000331623 0.002112307 0.004715529 36 1 0.000016863 0.000050687 -0.000022627 37 1 -0.000061007 0.000000447 -0.000018463 38 6 -0.000006323 0.000084236 0.000041346 39 6 -0.000011448 0.000040914 -0.000007359 40 6 -0.000006709 0.000062355 0.000098396 41 6 -0.000019947 0.000011948 -0.000003643 42 1 0.000006020 -0.000012102 0.000001540 43 6 -0.000018410 0.000030122 0.000101563 44 1 0.000001495 -0.000017926 -0.000023236 45 6 -0.000021746 0.000002728 0.000047717 46 1 0.000005512 -0.000003922 0.000002499 47 1 0.000005785 -0.000006177 -0.000022155 48 1 0.000004395 -0.000000485 -0.000006794 49 1 0.000016412 -0.000020910 -0.000009934 50 1 -0.000986548 0.001649884 0.000460327 ------------------------------------------------------------------- Cartesian Forces: Max 0.005109351 RMS 0.000803831 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 19:40:41 2016, MaxMem= 1073741824 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 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 0.442689 1.644057 -0.101813 2 6 1.921741 0.714675 0.438654 3 6 2.177757 0.513779 1.790495 4 6 2.733191 0.097746 -0.507475 5 6 3.255266 -0.260795 2.193588 6 6 3.784327 -0.715255 -0.106689 7 6 4.054181 -0.884350 1.244114 8 8 -0.439962 0.946045 -1.320687 9 14 -1.236079 -0.511289 -1.307879 10 1 -0.379723 0.879475 0.836231 11 6 1.308096 2.763554 -1.391612 12 6 0.066463 3.151265 0.922517 13 6 -0.117782 -1.892078 -0.738078 14 6 0.520005 -2.701937 -1.680302 15 6 0.175878 -2.098457 0.614138 16 6 1.428623 -3.678294 -1.291352 17 6 1.087080 -3.066080 1.007916 18 6 1.716340 -3.856141 0.053558 19 1 0.308678 -2.567629 -2.735986 20 1 -0.303714 -1.484230 1.369232 21 1 1.913210 -4.295570 -2.037454 22 1 1.312161 -3.201699 2.058284 23 1 2.430449 -4.610328 0.360235 24 1 -1.023088 3.248575 0.871603 25 1 0.303836 2.920608 1.962311 26 6 0.769684 4.173833 -1.167622 27 6 0.758861 4.373615 0.349681 28 1 4.880903 -1.509170 1.557783 29 1 1.521266 0.950083 2.535681 30 1 2.533041 0.238885 -1.564017 31 1 1.369936 4.934182 -1.671269 32 1 -0.252422 4.257658 -1.553855 33 1 1.786711 4.421355 0.710063 34 1 2.383747 2.767625 -1.149847 35 1 1.188236 2.404552 -2.419374 36 1 3.460133 -0.395191 3.248340 37 1 4.393827 -1.214679 -0.849146 38 6 -2.770432 -0.399963 -0.251725 39 6 -3.335343 -1.536307 0.330939 40 6 -3.408754 0.827692 -0.058198 41 6 -4.499791 -1.450677 1.082578 42 1 -2.856973 -2.501845 0.204492 43 6 -4.572253 0.919255 0.691480 44 1 -2.988835 1.726333 -0.498149 45 6 -5.119175 -0.222190 1.263100 46 1 -4.922141 -2.341809 1.529735 47 1 -5.053237 1.879198 0.832002 48 1 -6.026501 -0.152823 1.849942 49 1 -1.580813 -0.761536 -2.722170 50 1 0.264384 5.297845 0.640802 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34949 NET REACTION COORDINATE UP TO THIS POINT = 3.67063 # 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 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 19:40:42 2016, MaxMem= 1073741824 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 0.448197 1.641058 -0.099614 2 6 0 1.925715 0.711034 0.441626 3 6 0 2.177359 0.505915 1.793685 4 6 0 2.740424 0.098550 -0.504361 5 6 0 3.255218 -0.267723 2.197270 6 6 0 3.791375 -0.714372 -0.103233 7 6 0 4.057739 -0.886922 1.247792 8 8 0 -0.439541 0.950168 -1.318162 9 14 0 -1.236720 -0.506914 -1.306444 10 1 0 -0.373124 0.875195 0.839476 11 6 0 1.317432 2.757985 -1.388017 12 6 0 0.062747 3.149868 0.917999 13 6 0 -0.118413 -1.888542 -0.738813 14 6 0 0.520009 -2.695880 -1.682790 15 6 0 0.174466 -2.098505 0.613054 16 6 0 1.428549 -3.673114 -1.295921 17 6 0 1.085746 -3.066934 1.004760 18 6 0 1.715737 -3.854324 0.048676 19 1 0 0.309260 -2.558737 -2.738237 20 1 0 -0.305773 -1.486524 1.369544 21 1 0 1.913519 -4.288314 -2.043471 22 1 0 1.310182 -3.205438 2.054902 23 1 0 2.429898 -4.609143 0.353675 24 1 0 -1.028991 3.234419 0.870415 25 1 0 0.306231 2.926265 1.958188 26 6 0 0.762573 4.161191 -1.178319 27 6 0 0.739639 4.379079 0.337872 28 1 0 4.884743 -1.511277 1.561637 29 1 0 1.516977 0.937917 2.538130 30 1 0 2.543250 0.243111 -1.560867 31 1 0 1.347650 4.928942 -1.689544 32 1 0 -0.261969 4.220440 -1.568485 33 1 0 1.767853 4.454793 0.708160 34 1 0 2.382076 2.763375 -1.158494 35 1 0 1.191660 2.402595 -2.402972 36 1 0 3.457630 -0.405403 3.252068 37 1 0 4.403851 -1.210385 -0.845547 38 6 0 -2.770951 -0.396972 -0.249981 39 6 0 -3.335948 -1.534227 0.330966 40 6 0 -3.409215 0.830399 -0.054495 41 6 0 -4.500367 -1.449694 1.082794 42 1 0 -2.857627 -2.499599 0.203085 43 6 0 -4.572721 0.920840 0.695359 44 1 0 -2.989076 1.729791 -0.492741 45 6 0 -5.119703 -0.221446 1.265237 46 1 0 -4.922636 -2.341451 1.528792 47 1 0 -5.053361 1.880681 0.837834 48 1 0 -6.026772 -0.152837 1.852584 49 1 0 -1.581738 -0.754394 -2.721104 50 1 0 0.219216 5.300737 0.612655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827825 0.000000 3 C 2.804127 1.390490 0.000000 4 C 2.792393 1.390604 2.400834 0.000000 5 C 4.098596 2.409944 1.386787 2.774523 0.000000 6 C 4.089609 2.410257 2.773526 1.387892 2.404012 7 C 4.608143 2.783684 2.402879 2.403438 1.388869 8 O 1.658393 2.957782 4.090124 3.391122 5.243355 9 Si 2.984822 3.813153 4.721499 4.102146 5.701818 10 H 1.463900 2.338780 2.748061 3.478973 4.039149 11 C 1.913917 2.812047 3.991806 3.142984 5.075845 12 C 1.860274 3.105720 3.496984 4.301582 4.848539 13 C 3.631487 3.511365 4.173432 3.489477 4.756997 14 C 4.617427 4.253964 5.008410 3.758693 5.332184 15 C 3.816694 3.315082 3.491200 3.558063 3.918232 16 C 5.534679 4.742045 5.250777 4.070999 5.209203 17 C 4.877633 3.910973 3.818281 3.877589 3.736880 18 C 5.641619 4.587046 4.719093 4.120807 4.455353 19 H 4.961846 4.838993 5.781021 4.238152 6.187620 20 H 3.536759 3.266471 3.211799 3.911943 3.853734 21 H 6.409617 5.582950 6.146382 4.721992 5.995765 22 H 5.373404 4.280220 3.820258 4.417211 3.526131 23 H 6.572489 5.344737 5.319889 4.795312 4.788311 24 H 2.379462 3.909171 4.310202 5.092365 5.690342 25 H 2.430322 3.135274 3.063703 4.470506 4.353762 26 C 2.759259 3.985060 4.918888 4.568497 6.101078 27 C 2.788026 3.856436 4.380391 4.799524 5.601631 28 H 5.690335 3.866386 3.384205 3.384966 2.146115 29 H 2.931619 2.147993 1.084864 3.384983 2.142717 30 H 2.911831 2.147156 3.384665 1.084426 3.858943 31 H 3.761260 4.760966 5.690735 5.164995 6.763983 32 H 3.052070 4.598091 5.572450 5.209290 6.833383 33 H 3.211089 3.756553 4.115786 4.625252 5.170286 34 H 2.474007 2.642112 3.722015 2.767236 4.605549 35 H 2.537348 3.389978 4.709663 3.363335 5.705357 36 H 4.947571 3.389953 2.143940 3.857346 1.082832 37 H 4.932985 3.389664 3.855969 2.143993 3.386252 38 C 3.813016 4.874902 5.429323 5.539450 6.505418 39 C 4.958587 5.721760 6.057910 6.347128 6.966391 40 C 3.941932 5.359277 5.893289 6.209351 7.119760 41 C 5.953077 6.809873 6.994412 7.572660 7.923902 42 H 5.307083 5.765884 6.075706 6.212007 6.806241 43 C 5.134229 6.506771 6.851427 7.456378 8.058849 44 H 3.460819 5.105495 5.780801 5.957202 7.086426 45 C 6.027706 7.154422 7.352239 8.063217 8.426751 46 H 6.881710 7.576246 7.654253 8.295168 8.463127 47 H 5.585997 7.087492 7.422057 8.106822 8.688854 48 H 6.996740 8.122754 8.230747 9.081967 9.289099 49 H 4.090359 4.944953 6.008536 4.931789 6.915446 50 H 3.735373 4.899670 5.312200 5.887866 6.537282 6 7 8 9 10 6 C 0.000000 7 C 1.387801 0.000000 8 O 4.706103 5.494047 0.000000 9 Si 5.174215 5.890656 1.660939 0.000000 10 H 4.556147 4.785846 2.159962 2.694623 0.000000 11 C 4.452901 5.267079 2.521911 4.146072 3.371143 12 C 5.466071 5.688972 3.176695 4.473121 2.317389 13 C 4.131474 4.731816 2.914969 1.865935 3.192822 14 C 4.138020 4.937223 3.787790 2.831838 4.462296 15 C 3.938391 4.117115 3.660739 2.865149 3.032163 16 C 3.969837 4.598476 4.986482 4.138671 5.337889 17 C 3.752683 3.693813 4.884627 4.158031 4.206661 18 C 3.767048 3.965896 5.440277 4.664601 5.230397 19 H 4.740259 5.721406 3.858722 2.941100 5.005754 20 H 4.421755 4.406198 3.630307 2.997868 2.421410 21 H 4.479278 5.196110 5.788321 4.976565 6.340500 22 H 4.125442 3.684564 5.630999 5.006734 4.578464 23 H 4.151099 4.159836 6.475698 5.747031 6.178259 24 H 6.306891 6.557644 3.217938 4.333525 2.448889 25 H 5.445175 5.396191 3.898154 4.982493 2.433091 26 C 5.839569 6.498275 3.431517 5.079842 4.019836 27 C 5.954067 6.290351 3.986269 5.521113 3.710398 28 H 2.145298 1.082706 6.534521 6.834248 5.819100 29 H 3.857427 3.383857 4.324246 4.944808 2.542014 30 H 2.144595 3.385147 3.075041 3.862051 3.829675 31 H 6.350998 7.056685 4.377514 6.031108 5.078374 32 H 6.552017 7.257854 3.284642 4.833910 4.123263 33 H 5.610104 5.836840 4.610961 6.140409 4.173074 34 H 3.898002 4.682172 3.357788 4.879791 3.892074 35 H 4.665062 5.688885 2.438683 3.945205 3.910878 36 H 3.385985 2.146885 6.157314 6.544254 4.704806 37 H 1.082675 2.146273 5.324453 5.702924 5.477995 38 C 6.571637 7.008166 2.896769 1.866030 2.924876 39 C 7.187450 7.478381 4.157044 2.853637 3.852561 40 C 7.364590 7.771779 3.229576 2.841745 3.165287 41 C 8.408350 8.578177 5.292847 4.153153 4.743253 42 H 6.891306 7.177355 4.479087 2.979397 4.238747 43 C 8.559776 8.835045 4.597641 4.144224 4.202317 44 H 7.218045 7.715844 2.790925 2.955624 3.057506 45 C 9.029008 9.201554 5.472709 4.666110 4.890185 46 H 9.013595 9.101745 6.248043 4.999006 5.614270 47 H 9.265488 9.530993 5.177017 4.986510 4.787027 48 H 10.026792 10.129266 6.518236 5.748863 5.834979 49 H 5.977056 6.897347 2.485637 1.477006 4.098053 50 H 7.032379 7.309227 4.805150 6.287408 4.470765 11 12 13 14 15 11 C 0.000000 12 C 2.654339 0.000000 13 C 4.906458 5.306923 0.000000 14 C 5.519730 6.414512 1.396592 0.000000 15 C 5.375514 5.258412 1.399073 2.397322 0.000000 16 C 6.432718 7.302051 2.426553 1.389281 2.774221 17 C 6.301487 6.301007 2.424593 2.771401 1.386262 18 C 6.778301 7.248918 2.801525 2.402027 2.403526 19 H 5.577369 6.783584 2.151689 1.084985 3.385430 20 H 5.315524 4.672883 2.154505 3.385439 1.085093 21 H 7.101779 8.217190 3.404377 2.146580 3.857031 22 H 6.885938 6.575603 3.402931 3.854136 2.143380 23 H 7.651512 8.131674 3.884467 3.384589 3.384901 24 H 3.291383 1.096040 5.446421 6.639782 5.473082 25 H 3.499705 1.091456 5.535026 6.701562 5.203371 26 C 1.523427 2.430448 6.129321 6.879880 6.537483 27 C 2.437310 1.518450 6.417054 7.361138 6.508013 28 H 6.297044 6.737373 5.519598 5.566012 4.840595 29 H 4.332100 3.103601 4.626200 5.658143 3.837722 30 H 2.803052 4.554878 3.507729 3.570159 3.977466 31 H 2.192006 3.408132 7.037850 7.669612 7.487545 32 H 2.160058 2.726567 6.166736 6.961324 6.699153 33 H 2.734226 2.157370 6.774188 7.642374 6.744897 34 H 1.089117 3.136956 5.298010 5.791860 5.625816 35 H 1.082707 3.586323 4.785350 5.192709 5.512803 36 H 6.009814 5.441788 5.560118 6.182938 4.539841 37 H 5.056502 6.400554 4.574074 4.241686 4.561137 38 C 5.288077 4.687654 3.082158 4.262433 3.509348 39 C 6.559873 5.816914 3.409179 4.502561 3.566649 40 C 5.275894 4.287214 4.323229 5.524924 4.676202 41 C 7.593171 6.481137 4.765749 5.865629 4.742961 42 H 6.899631 6.399700 2.960381 3.873431 3.085860 43 C 6.512254 5.148369 5.458053 6.683722 5.626633 44 H 4.517158 3.649717 4.625321 5.772041 5.087890 45 C 7.573207 6.192263 5.639887 6.827886 5.654813 46 H 8.570325 7.441889 5.331765 6.329475 5.184404 47 H 6.805224 5.271795 6.406760 7.639431 6.573783 48 H 8.538836 6.990247 6.681072 7.862969 6.616450 49 H 4.745431 5.584861 2.712396 3.043814 4.000937 50 H 3.416776 2.178062 7.322991 8.324988 7.399378 16 17 18 19 20 16 C 0.000000 17 C 2.403768 0.000000 18 C 1.386814 1.389592 0.000000 19 H 2.138907 3.856323 3.379883 0.000000 20 H 3.859242 2.137075 3.381962 4.289729 0.000000 21 H 1.082819 3.386545 2.145820 2.459223 4.942059 22 H 3.385372 1.082752 2.147200 4.939053 2.456764 23 H 2.144765 2.146873 1.082960 4.273311 4.273948 24 H 7.645033 6.648099 7.645853 6.955139 4.802029 25 H 7.443160 6.118424 7.183964 7.220919 4.493747 26 C 7.863441 7.557517 8.164712 6.913485 6.287262 27 C 8.245101 7.483825 8.296103 7.601379 6.046696 28 H 4.978398 4.142772 4.221554 6.365621 5.194128 29 H 5.997447 4.309990 5.403930 6.444007 3.250527 30 H 4.080389 4.434316 4.479328 3.771904 4.438004 31 H 8.611438 8.441677 8.961176 7.631734 7.297263 32 H 8.077150 7.844983 8.469259 6.903034 6.418986 33 H 8.378206 7.558414 8.335410 7.949513 6.327449 34 H 6.508187 6.352373 6.759823 5.925962 5.628246 35 H 6.180285 6.445123 6.740495 5.050332 5.621337 36 H 5.956451 4.214258 5.019061 7.101608 4.344643 37 H 3.888482 4.228502 3.875049 4.708078 5.211855 38 C 5.427974 4.855635 5.672111 4.511358 3.144374 39 C 5.470104 4.728062 5.566153 4.874133 3.203573 40 C 6.725082 6.042839 6.944235 5.702260 4.126423 41 C 6.764166 5.816031 6.744746 6.242017 4.204546 42 H 4.689932 4.063834 4.772292 4.322505 2.983103 43 C 7.815680 6.929381 7.922442 6.908747 4.945379 44 H 7.025091 6.469564 7.321935 5.857709 4.583984 45 C 7.832825 6.831709 7.835882 7.138934 4.978476 46 H 7.077421 6.074668 6.967605 6.754813 4.698051 47 H 8.798450 7.886406 8.906949 7.826521 5.844688 48 H 8.825376 7.732961 8.769352 8.185921 5.894224 49 H 4.428533 5.132775 5.306089 2.613775 4.347126 50 H 9.253927 8.421552 9.293696 8.544468 6.849483 21 22 23 24 25 21 H 0.000000 22 H 4.281740 0.000000 23 H 2.473032 2.473524 0.000000 24 H 8.587235 6.953164 8.587921 0.000000 25 H 8.405165 6.214101 7.991670 1.749579 0.000000 26 C 8.571307 8.063548 9.057910 2.875051 3.401612 27 C 9.064904 7.797346 9.145783 2.172993 2.218994 28 H 5.434787 3.986349 4.133062 7.613913 6.388412 29 H 6.961451 4.176561 6.031180 3.812761 2.399118 30 H 4.600356 5.146525 5.217536 5.255470 4.958560 31 H 9.241390 8.954910 9.814330 3.882425 4.289665 32 H 8.795297 8.410960 9.428806 2.740218 3.799364 33 H 9.167039 7.791168 9.094992 3.055810 2.456686 34 H 7.122432 6.863060 7.526152 3.996716 3.748250 35 H 6.739331 7.164965 7.635235 4.042064 4.480841 36 H 6.745666 3.726249 5.208487 6.249027 4.765024 37 H 4.136474 4.686536 4.109279 7.226104 6.462453 38 C 6.348496 5.464029 6.719793 4.180516 5.038747 39 C 6.385910 5.229859 6.534570 5.324758 5.984088 40 C 7.647793 6.558219 7.990648 3.507170 4.716788 41 C 7.679142 6.147367 7.651295 5.834079 6.558866 42 H 5.568693 4.614983 5.694802 6.055427 6.521532 43 C 8.758297 7.313212 8.929397 4.235719 5.424080 44 H 7.915667 7.023574 8.382349 2.822063 4.277576 45 C 8.772295 7.132404 8.779481 5.369620 6.311024 46 H 7.955146 6.314372 7.783514 6.832589 7.434667 47 H 9.741449 8.236780 9.917227 4.246083 5.574375 48 H 9.763689 7.949226 9.675777 6.116860 7.042652 49 H 5.016432 6.097626 6.356617 5.395848 6.245595 50 H 10.093343 8.696280 10.156767 2.427783 2.730595 26 27 28 29 30 26 C 0.000000 27 C 1.531938 0.000000 28 H 7.528382 7.305873 0.000000 29 H 4.977008 4.157762 4.277142 0.000000 30 H 4.320707 4.895350 4.279077 4.282262 0.000000 31 H 1.092295 2.186880 8.034776 5.816372 4.837668 32 H 1.097919 2.159301 8.314980 5.550125 4.867079 33 H 2.157682 1.095477 6.785088 3.972423 4.846441 34 H 2.139410 2.747219 5.651116 4.212568 2.557266 35 H 2.185532 3.409257 6.683965 5.163875 2.683153 36 H 6.909808 6.226659 2.473291 2.465837 4.941761 37 H 6.497959 6.787418 2.473121 4.939485 2.467016 38 C 5.841615 5.956549 7.945646 5.286002 5.510795 39 C 7.177298 7.181758 8.312331 5.876559 6.426736 40 C 5.455362 5.473579 8.768413 5.567820 6.168136 41 C 8.018304 7.873193 9.397520 6.635293 7.711490 42 H 7.705858 7.763678 7.922546 6.033747 6.308997 43 C 6.517354 6.348888 9.803533 6.362430 7.495793 44 H 4.522897 4.648867 8.759111 5.487965 5.827327 45 C 7.731730 7.507111 10.091603 6.856376 8.180679 46 H 9.051763 8.868212 9.842508 7.296686 8.483243 47 H 6.564349 6.328570 10.525929 6.851944 8.132889 48 H 8.596070 8.283534 10.999599 7.652964 9.233293 49 H 5.660297 6.410824 7.792953 6.334468 4.399624 50 H 2.191207 1.093526 8.310912 4.942250 5.975359 31 32 33 34 35 31 H 0.000000 32 H 1.762811 0.000000 33 H 2.479994 3.059119 0.000000 34 H 2.457994 3.046655 2.592790 0.000000 35 H 2.629780 2.472643 3.771293 1.759539 0.000000 36 H 7.571446 7.646671 5.740063 5.536338 6.708126 37 H 6.909706 7.196275 6.438690 4.469483 5.079111 38 C 6.884809 5.417928 6.712556 6.112846 5.308035 39 C 8.233536 6.795106 7.877780 7.306413 6.593347 40 C 6.488390 4.867207 6.365525 6.204374 5.399555 41 C 9.086923 7.559347 8.619391 8.375043 7.706482 42 H 8.743547 7.418546 8.367420 7.550316 6.871663 43 C 7.536806 5.881746 7.258916 7.429731 6.709943 44 H 5.520336 3.846775 5.612145 5.510064 4.645450 45 C 8.779743 7.166444 8.343619 8.429728 7.757232 46 H 10.125848 8.624000 9.572096 9.308039 8.680401 47 H 7.526784 5.849981 7.291901 7.749206 7.055175 48 H 9.630850 8.003889 9.126672 9.395723 8.760465 49 H 6.476553 5.274400 7.079211 5.525239 4.214205 50 H 2.590698 2.481119 1.767207 3.775334 4.294052 36 37 38 39 40 36 H 0.000000 37 H 4.281796 0.000000 38 C 7.145603 7.245283 0.000000 39 C 7.480627 7.835403 1.396449 0.000000 40 C 7.721018 8.113849 1.397152 2.396957 0.000000 41 C 8.314205 9.113773 2.423920 1.388619 2.771798 42 H 7.318772 7.449211 2.152630 1.084936 3.385185 43 C 8.531249 9.353895 2.424184 2.773038 1.387158 44 H 7.755170 7.963949 2.151658 3.384173 1.085118 45 C 8.806359 9.804666 2.800594 2.403754 2.402881 46 H 8.771934 9.690209 3.402173 2.145688 3.854591 47 H 9.137377 10.090952 3.403004 3.855907 2.145358 48 H 9.590424 10.825720 3.883394 3.385867 3.384570 49 H 7.822775 6.289110 2.765580 3.605624 3.600284 50 H 7.072048 7.876055 6.492236 7.709428 5.796078 41 42 43 44 45 41 C 0.000000 42 H 2.138875 0.000000 43 C 2.403075 3.857885 0.000000 44 H 3.856868 4.288261 2.138671 0.000000 45 C 1.387607 3.381587 1.388801 3.381920 0.000000 46 H 1.082800 2.459019 3.385202 4.939662 2.145395 47 H 3.384850 4.940750 1.082871 2.460582 2.146163 48 H 2.145770 4.274532 2.146210 4.274627 1.082802 49 H 4.844737 3.636552 4.839898 3.621792 5.356505 50 H 8.250080 8.395233 6.492534 4.926124 7.708724 46 47 48 49 50 46 H 0.000000 47 H 4.280294 0.000000 48 H 2.472648 2.472336 0.000000 49 H 5.634001 5.626884 6.406156 0.000000 50 H 9.256403 6.288684 8.383988 7.142968 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366457 0.1897136 0.1289415 Leave Link 202 at Sun May 1 19:40:42 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.4423194840 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= 50 NActive= 50 NUniq= 50 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= -0.0044339403 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.4378855438 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3801 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.94D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.47% GePol: Cavity surface area = 409.594 Ang**2 GePol: Cavity volume = 527.467 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0096109914 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.4282745524 Hartrees. Leave Link 301 at Sun May 1 19:40:42 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62606 LenP2D= 133673. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.92D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 19:40:47 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 19:40:48 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000409 -0.000061 -0.000228 Rot= 1.000000 0.000029 -0.000018 -0.000056 Ang= 0.01 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= -1558.86011327375 Leave Link 401 at Sun May 1 19:41:13 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43342803. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 3504. Iteration 1 A*A^-1 deviation from orthogonality is 9.20D-15 for 2884 721. Iteration 1 A^-1*A deviation from unit magnitude is 1.37D-14 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-14 for 1529 1497. E= -1559.44567996378 DIIS: error= 6.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44567996378 IErMin= 1 ErrMin= 6.35D-04 ErrMax= 6.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.670 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=2.10D-03 OVMax= 4.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.56D-05 CP: 1.00D+00 E= -1559.44610062932 Delta-E= -0.000420665546 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44610062932 IErMin= 2 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.149D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.149D-01 0.985D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=9.76D-06 MaxDP=1.04D-03 DE=-4.21D-04 OVMax= 2.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.64D-06 CP: 1.00D+00 1.04D+00 E= -1559.44611775150 Delta-E= -0.000017122172 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44611775150 IErMin= 3 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 2.47D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.599D-01 0.473D+00 0.587D+00 Coeff-En: 0.000D+00 0.213D+00 0.787D+00 Coeff: -0.598D-01 0.473D+00 0.587D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=4.94D-04 DE=-1.71D-05 OVMax= 1.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.91D-06 CP: 1.00D+00 1.09D+00 6.94D-01 E= -1559.44613496531 Delta-E= -0.000017213816 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44613496531 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 1.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.921D-02 0.624D-02 0.842D-01 0.919D+00 Coeff: -0.921D-02 0.624D-02 0.842D-01 0.919D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=8.95D-05 DE=-1.72D-05 OVMax= 1.67D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.38D-07 CP: 1.00D+00 1.10D+00 7.59D-01 1.05D+00 E= -1559.44613523891 Delta-E= -0.000000273601 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44613523891 IErMin= 5 ErrMin= 6.70D-06 ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-08 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-04-0.328D-01-0.257D-02 0.433D+00 0.603D+00 Coeff: 0.192D-04-0.328D-01-0.257D-02 0.433D+00 0.603D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=4.29D-05 DE=-2.74D-07 OVMax= 8.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.10D+00 7.63D-01 1.13D+00 8.29D-01 E= -1559.44613531764 Delta-E= -0.000000078729 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44613531764 IErMin= 6 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-09 BMatP= 7.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.162D-01-0.100D-01 0.984D-01 0.271D+00 0.656D+00 Coeff: 0.101D-02-0.162D-01-0.100D-01 0.984D-01 0.271D+00 0.656D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.21D-05 DE=-7.87D-08 OVMax= 2.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.10D+00 7.69D-01 1.14D+00 9.14D-01 CP: 8.76D-01 E= -1559.44613532552 Delta-E= -0.000000007875 Rises=F Damp=F DIIS: error= 7.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44613532552 IErMin= 7 ErrMin= 7.80D-07 ErrMax= 7.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-10 BMatP= 6.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-03-0.348D-02-0.399D-02-0.615D-02 0.505D-01 0.286D+00 Coeff-Com: 0.677D+00 Coeff: 0.442D-03-0.348D-02-0.399D-02-0.615D-02 0.505D-01 0.286D+00 Coeff: 0.677D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=4.34D-06 DE=-7.88D-09 OVMax= 1.04D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.10D+00 7.70D-01 1.15D+00 9.31D-01 CP: 9.77D-01 9.62D-01 E= -1559.44613532650 Delta-E= -0.000000000986 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44613532650 IErMin= 8 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-11 BMatP= 7.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04 0.109D-02-0.219D-04-0.170D-01-0.205D-01 0.109D-01 Coeff-Com: 0.260D+00 0.766D+00 Coeff: 0.200D-04 0.109D-02-0.219D-04-0.170D-01-0.205D-01 0.109D-01 Coeff: 0.260D+00 0.766D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=2.15D-06 DE=-9.86D-10 OVMax= 4.67D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.10D+00 7.71D-01 1.15D+00 9.44D-01 CP: 9.98D-01 1.07D+00 9.92D-01 E= -1559.44613532636 Delta-E= 0.000000000139 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.44613532650 IErMin= 9 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 8.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-04 0.893D-03 0.377D-03-0.794D-02-0.150D-01-0.216D-01 Coeff-Com: 0.671D-01 0.378D+00 0.598D+00 Coeff: -0.325D-04 0.893D-03 0.377D-03-0.794D-02-0.150D-01-0.216D-01 Coeff: 0.671D-01 0.378D+00 0.598D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=7.09D-09 MaxDP=5.69D-07 DE= 1.39D-10 OVMax= 1.33D-06 Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -1559.44613533 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0037 KE= 1.553643532333D+03 PE=-8.766887247947D+03 EE= 3.099369305735D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.03 (included in total energy above) Leave Link 502 at Sun May 1 21:01:48 2016, MaxMem= 1073741824 cpu: 19320.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 21:01:48 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.48303731D+02 Leave Link 801 at Sun May 1 21:01:48 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 21:01:48 2016, MaxMem= 1073741824 cpu: 0.1 (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 Sun May 1 21:01:49 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 21:01:49 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 21:01:49 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62606 LenP2D= 133673. 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 = 268 Leave Link 701 at Sun May 1 21:02:48 2016, MaxMem= 1073741824 cpu: 234.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 21:02:48 2016, MaxMem= 1073741824 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 Sun May 1 21:23:11 2016, MaxMem= 1073741824 cpu: 4888.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.82100394D-01-1.69718172D-01 6.47517010D-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 0.000445178 -0.000128345 0.000203739 2 6 0.000163653 -0.000133390 0.000109089 3 6 -0.000020665 -0.000275979 0.000094972 4 6 0.000263051 0.000048347 0.000143381 5 6 0.000022309 -0.000270909 0.000104945 6 6 0.000289882 0.000008248 0.000131730 7 6 0.000115063 -0.000090497 0.000147992 8 8 0.000097022 0.000148432 0.000166581 9 14 -0.000038921 0.000342602 0.000120501 10 1 -0.000038448 0.000015284 0.000013807 11 6 -0.002782642 0.000975194 0.001518171 12 6 -0.000244558 0.000320169 0.000000917 13 6 -0.000009448 0.000084465 -0.000016490 14 6 0.000019400 0.000190324 -0.000084339 15 6 -0.000043943 -0.000025723 -0.000048178 16 6 0.000021417 0.000167044 -0.000149767 17 6 -0.000034780 -0.000048299 -0.000108684 18 6 -0.000009854 0.000049401 -0.000174122 19 1 0.000003139 -0.000055421 0.000017943 20 1 0.000011326 0.000017350 -0.000009602 21 1 0.000003692 -0.000045800 0.000041813 22 1 0.000004508 0.000026033 0.000013358 23 1 -0.000003410 -0.000007572 0.000045726 24 1 0.000328892 0.000088361 0.000080238 25 1 -0.000013260 -0.000028589 -0.000063906 26 6 -0.001156798 0.000227630 -0.000680689 27 6 -0.000604548 0.001236976 0.000041499 28 1 -0.000014368 0.000022145 -0.000007073 29 1 0.000042440 0.000064203 -0.000050045 30 1 -0.000080359 -0.000038250 -0.000042666 31 1 -0.000147847 -0.000760348 0.000371766 32 1 0.001500436 0.000230009 0.000616692 33 1 -0.001432221 -0.000240244 -0.000447958 34 1 0.002763596 0.000401133 0.000944917 35 1 -0.000365490 -0.001327407 -0.003055149 36 1 0.000010265 0.000056761 -0.000017888 37 1 -0.000066081 -0.000020986 0.000005228 38 6 -0.000005882 0.000086928 0.000048541 39 6 -0.000009592 0.000060012 -0.000016635 40 6 0.000005602 0.000079060 0.000118042 41 6 -0.000008417 0.000021387 -0.000009787 42 1 0.000007078 -0.000010822 -0.000002146 43 6 0.000000885 0.000039554 0.000129462 44 1 -0.000005423 -0.000024963 -0.000040018 45 6 0.000000835 0.000010553 0.000058482 46 1 0.000007332 -0.000004284 -0.000006474 47 1 0.000000747 -0.000016941 -0.000041702 48 1 0.000002993 -0.000006498 -0.000025313 49 1 0.000010305 -0.000047089 -0.000010972 50 1 0.000995912 -0.001409248 -0.000179924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055149 RMS 0.000546961 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 21:23:11 2016, MaxMem= 1073741824 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 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 0.448197 1.641058 -0.099614 2 6 1.925715 0.711034 0.441626 3 6 2.177359 0.505915 1.793685 4 6 2.740424 0.098550 -0.504361 5 6 3.255218 -0.267723 2.197270 6 6 3.791375 -0.714372 -0.103233 7 6 4.057739 -0.886922 1.247792 8 8 -0.439541 0.950168 -1.318162 9 14 -1.236720 -0.506914 -1.306444 10 1 -0.373124 0.875195 0.839476 11 6 1.317432 2.757985 -1.388017 12 6 0.062747 3.149868 0.917999 13 6 -0.118413 -1.888542 -0.738813 14 6 0.520009 -2.695880 -1.682790 15 6 0.174466 -2.098505 0.613054 16 6 1.428549 -3.673114 -1.295921 17 6 1.085746 -3.066934 1.004760 18 6 1.715737 -3.854324 0.048676 19 1 0.309260 -2.558737 -2.738237 20 1 -0.305773 -1.486524 1.369544 21 1 1.913519 -4.288314 -2.043471 22 1 1.310182 -3.205438 2.054902 23 1 2.429898 -4.609143 0.353675 24 1 -1.028991 3.234419 0.870415 25 1 0.306231 2.926265 1.958188 26 6 0.762573 4.161191 -1.178319 27 6 0.739639 4.379079 0.337872 28 1 4.884743 -1.511277 1.561637 29 1 1.516977 0.937917 2.538130 30 1 2.543250 0.243111 -1.560867 31 1 1.347650 4.928942 -1.689544 32 1 -0.261969 4.220440 -1.568485 33 1 1.767853 4.454793 0.708160 34 1 2.382076 2.763375 -1.158494 35 1 1.191660 2.402595 -2.402972 36 1 3.457630 -0.405403 3.252068 37 1 4.403851 -1.210385 -0.845547 38 6 -2.770951 -0.396972 -0.249981 39 6 -3.335948 -1.534227 0.330966 40 6 -3.409215 0.830399 -0.054495 41 6 -4.500367 -1.449694 1.082794 42 1 -2.857627 -2.499599 0.203085 43 6 -4.572721 0.920840 0.695359 44 1 -2.989076 1.729791 -0.492741 45 6 -5.119703 -0.221446 1.265237 46 1 -4.922636 -2.341451 1.528792 47 1 -5.053361 1.880681 0.837834 48 1 -6.026772 -0.152837 1.852584 49 1 -1.581738 -0.754394 -2.721104 50 1 0.219216 5.300737 0.612655 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.32659 NET REACTION COORDINATE UP TO THIS POINT = 3.99722 # 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. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 21:23:14 2016, MaxMem= 1073741824 cpu: 8.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.452230 1.638490 -0.096955 2 6 0 1.931315 0.708099 0.444579 3 6 0 2.178132 0.497208 1.796961 4 6 0 2.750053 0.099222 -0.500430 5 6 0 3.255372 -0.276695 2.201894 6 6 0 3.800213 -0.714602 -0.098203 7 6 0 4.062196 -0.891595 1.253146 8 8 0 -0.438552 0.952039 -1.313923 9 14 0 -1.237310 -0.503393 -1.304793 10 1 0 -0.364661 0.869847 0.844644 11 6 0 1.316924 2.753901 -1.386700 12 6 0 0.055883 3.149437 0.913443 13 6 0 -0.118985 -1.885753 -0.739990 14 6 0 0.520581 -2.689742 -1.686040 15 6 0 0.173140 -2.099303 0.611430 16 6 0 1.429076 -3.667857 -1.301449 17 6 0 1.084385 -3.068661 1.000881 18 6 0 1.715083 -3.853145 0.042882 19 1 0 0.310617 -2.549342 -2.741242 20 1 0 -0.307807 -1.489583 1.369294 21 1 0 1.914894 -4.280620 -2.050461 22 1 0 1.308034 -3.210258 2.050787 23 1 0 2.428913 -4.608927 0.346256 24 1 0 -1.037268 3.220016 0.871538 25 1 0 0.308788 2.934184 1.953619 26 6 0 0.753994 4.153966 -1.191730 27 6 0 0.717214 4.382664 0.323471 28 1 0 4.888874 -1.515969 1.567905 29 1 0 1.513958 0.925200 2.540478 30 1 0 2.556825 0.247007 -1.557281 31 1 0 1.347559 4.911089 -1.700341 32 1 0 -0.259365 4.216407 -1.591617 33 1 0 1.739803 4.473657 0.699099 34 1 0 2.384970 2.778472 -1.135278 35 1 0 1.215129 2.381247 -2.407361 36 1 0 3.453686 -0.418219 3.257080 37 1 0 4.415648 -1.207680 -0.840017 38 6 0 -2.770731 -0.393129 -0.247808 39 6 0 -3.336201 -1.531222 0.330878 40 6 0 -3.408229 0.834275 -0.049983 41 6 0 -4.500551 -1.447650 1.082807 42 1 0 -2.858366 -2.496551 0.200797 43 6 0 -4.571719 0.923751 0.700045 44 1 0 -2.987916 1.734237 -0.486904 45 6 0 -5.119265 -0.219444 1.267600 46 1 0 -4.923353 -2.340164 1.526786 47 1 0 -5.052155 1.883445 0.844171 48 1 0 -6.026507 -0.151660 1.854767 49 1 0 -1.583042 -0.748044 -2.719809 50 1 0 0.185869 5.297972 0.588423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829366 0.000000 3 C 2.805028 1.390802 0.000000 4 C 2.795018 1.390721 2.400727 0.000000 5 C 4.100030 2.410623 1.386846 2.774747 0.000000 6 C 4.092191 2.410698 2.773314 1.388139 2.403968 7 C 4.610419 2.784503 2.402957 2.403845 1.388953 8 O 1.657021 2.961099 4.090417 3.399452 5.245554 9 Si 2.983467 3.816831 4.720946 4.112081 5.703722 10 H 1.464490 2.336177 2.740723 3.479157 4.032533 11 C 1.911879 2.813604 3.996254 3.144305 5.081349 12 C 1.860365 3.114035 3.509824 4.308295 4.861606 13 C 3.627681 3.512122 4.170296 3.496983 4.757103 14 C 4.611230 4.251473 5.003540 3.762250 5.330845 15 C 3.814550 3.316704 3.488172 3.565140 3.918115 16 C 5.528322 4.738127 5.244901 4.071546 5.206606 17 C 4.874641 3.910330 3.813849 3.881219 3.735062 18 C 5.636702 4.584001 4.713468 4.121596 4.452507 19 H 4.954820 4.836014 5.776189 4.241105 6.186364 20 H 3.537284 3.270867 3.210939 3.920545 3.854940 21 H 6.402454 5.577885 6.139999 4.720497 5.992564 22 H 5.371736 4.280409 3.816648 4.420495 3.524308 23 H 6.567642 5.341164 5.314136 4.794441 4.784836 24 H 2.378615 3.912098 4.313803 5.095631 5.694172 25 H 2.429868 3.140901 3.075361 4.474276 4.365059 26 C 2.759930 3.992191 4.932780 4.571990 6.115908 27 C 2.788811 3.871839 4.404796 4.812393 5.628530 28 H 5.692643 3.867234 3.384298 3.385471 2.146177 29 H 2.931229 2.148049 1.084953 3.384862 2.142828 30 H 2.915149 2.147396 3.384811 1.084487 3.859227 31 H 3.752648 4.754638 5.692391 5.153721 6.766114 32 H 3.063664 4.610141 5.590733 5.215218 6.850698 33 H 3.213989 3.779006 4.148443 4.647059 5.207801 34 H 2.472481 2.643520 3.720883 2.777535 4.607425 35 H 2.543950 3.383180 4.706730 3.346642 5.698463 36 H 4.948569 3.390629 2.144059 3.857684 1.082947 37 H 4.935738 3.390030 3.855745 2.144183 3.386178 38 C 3.812835 4.878662 5.428170 5.548448 6.506037 39 C 4.958056 5.724877 6.055725 6.355463 6.965872 40 C 3.943616 5.363883 5.893407 6.218331 7.121010 41 C 5.953666 6.813479 6.992661 7.580944 7.923246 42 H 5.305399 5.768037 6.072614 6.219655 6.805140 43 C 5.136743 6.511623 6.851690 7.465208 8.059775 44 H 3.463500 5.110720 5.782243 5.966385 7.088873 45 C 6.029551 7.158798 7.351586 8.071781 8.426786 46 H 6.882086 7.579548 7.652109 8.303093 8.461986 47 H 5.589631 7.092952 7.423376 8.115778 8.690489 48 H 6.999135 8.127408 8.230461 9.090539 9.289209 49 H 4.088672 4.948173 6.008186 4.941580 6.917773 50 H 3.732627 4.912658 5.336385 5.898105 6.565215 6 7 8 9 10 6 C 0.000000 7 C 1.387842 0.000000 8 O 4.714106 5.499597 0.000000 9 Si 5.184313 5.897332 1.660234 0.000000 10 H 4.554735 4.781905 2.161395 2.695809 0.000000 11 C 4.456171 5.272092 2.516685 4.140143 3.369909 12 C 5.474872 5.700516 3.167678 4.464985 2.319077 13 C 4.140483 4.737427 2.912831 1.865630 3.188221 14 C 4.144682 4.941172 3.784306 2.831193 4.456309 15 C 3.946724 4.122513 3.659486 2.864997 3.026462 16 C 3.973890 4.600750 4.983134 4.138050 5.330475 17 C 3.758364 3.697379 4.882999 4.157764 4.199522 18 C 3.770693 3.967928 5.437726 4.664086 5.222530 19 H 4.746494 5.725173 3.854629 2.940301 5.000543 20 H 4.430572 4.412256 3.630188 2.997881 2.417726 21 H 4.481319 5.197135 5.784627 4.975927 6.332876 22 H 4.130061 3.687524 5.629969 5.006577 4.571646 23 H 4.152562 4.160363 6.473244 5.746526 6.170041 24 H 6.310534 6.561670 3.205998 4.317431 2.444671 25 H 5.451024 5.405120 3.894130 4.982430 2.438205 26 C 5.846212 6.509939 3.418982 5.066465 4.022890 27 C 5.972002 6.314350 3.973166 5.508626 3.712406 28 H 2.145528 1.082734 6.540449 6.841626 5.815055 29 H 3.857272 3.384004 4.320813 4.939278 2.531428 30 H 2.144671 3.385419 3.086839 3.875862 3.833047 31 H 6.342772 7.054324 4.360458 6.012871 5.073488 32 H 6.559367 7.270506 3.281055 4.828577 4.140763 33 H 5.639061 5.872513 4.604268 6.135944 4.175811 34 H 3.908964 4.689035 3.367500 4.890837 3.888883 35 H 4.647489 5.675967 2.443953 3.943509 3.918623 36 H 3.386125 2.147119 6.158019 6.543958 4.696673 37 H 1.082671 2.146199 5.334064 5.715590 5.477733 38 C 6.580503 7.013574 2.895709 1.865678 2.928777 39 C 7.195789 7.483047 4.155517 2.852577 3.854756 40 C 7.373125 7.777148 3.229611 2.841970 3.172527 41 C 8.416343 8.582474 5.291754 4.152228 4.746905 42 H 6.899377 7.181747 4.476901 2.977801 4.238601 43 C 8.568001 8.840017 4.597819 4.144201 4.209888 44 H 7.226797 7.721843 2.791962 2.956443 3.066212 45 C 9.037017 9.206043 5.472267 4.665555 4.896091 46 H 9.021288 9.105675 6.246732 4.997847 5.617042 47 H 9.273744 9.536220 5.177858 4.986790 4.795829 48 H 10.034711 10.133676 6.517974 5.748299 5.841261 49 H 5.987769 6.904614 2.485287 1.477043 4.099677 50 H 7.048828 7.333383 4.784972 6.266222 4.469566 11 12 13 14 15 11 C 0.000000 12 C 2.652798 0.000000 13 C 4.899639 5.302599 0.000000 14 C 5.509720 6.408530 1.396586 0.000000 15 C 5.371625 5.258729 1.399027 2.397436 0.000000 16 C 6.423303 7.298418 2.426443 1.389238 2.774318 17 C 6.297368 6.303190 2.424458 2.771461 1.386251 18 C 6.771654 7.248929 2.801308 2.401981 2.403497 19 H 5.565234 6.774784 2.151724 1.085011 3.385534 20 H 5.314359 4.675529 2.154456 3.385509 1.085093 21 H 7.091025 8.212575 3.404318 2.146579 3.857138 22 H 6.883864 6.580817 3.402812 3.854204 2.143351 23 H 7.645318 8.132968 3.884248 3.384557 3.384825 24 H 3.295319 1.096228 5.432232 6.625204 5.461492 25 H 3.493791 1.091907 5.538079 6.702277 5.211129 26 C 1.521540 2.434788 6.119180 6.865505 6.533922 27 C 2.436638 1.518643 6.412740 7.354979 6.511131 28 H 6.302406 6.749233 5.526461 5.572063 4.846986 29 H 4.336554 3.117765 4.618379 5.649606 3.829704 30 H 2.801958 4.558869 3.518038 3.575942 3.986280 31 H 2.180084 3.406423 7.019266 7.645699 7.474566 32 H 2.160000 2.741010 6.162900 6.950692 6.702885 33 H 2.736229 2.152926 6.779983 7.647854 6.757656 34 H 1.097515 3.124023 5.308582 5.803503 5.633460 35 H 1.091322 3.600238 4.771507 5.168909 5.502196 36 H 6.016044 5.455810 5.558255 6.180401 4.537344 37 H 5.059158 6.408326 4.586141 4.252506 4.571713 38 C 5.282973 4.678464 3.082519 4.263294 3.509373 39 C 6.554688 5.809835 3.409242 4.503876 3.566077 40 C 5.272461 4.276474 4.323631 5.525480 4.676489 41 C 7.589106 6.474796 4.765778 5.866948 4.742388 42 H 6.893507 6.393581 2.960128 3.874888 3.084875 43 C 6.509999 5.139448 5.458375 6.684478 5.626757 44 H 4.514532 3.637097 4.625921 5.772267 5.088678 45 C 7.570378 6.185219 5.640018 6.828926 5.654554 46 H 8.566152 7.436713 5.331670 6.330945 5.183641 47 H 6.804385 5.263039 6.407229 7.640117 6.574203 48 H 8.536708 6.984182 6.681217 7.864066 6.616255 49 H 4.738207 5.574671 2.712477 3.043699 4.000904 50 H 3.413604 2.176864 7.311875 8.311966 7.397321 16 17 18 19 20 16 C 0.000000 17 C 2.403866 0.000000 18 C 1.386852 1.389589 0.000000 19 H 2.138932 3.856409 3.379907 0.000000 20 H 3.859340 2.137151 3.381994 4.289760 0.000000 21 H 1.082828 3.386632 2.145866 2.459310 4.942166 22 H 3.385488 1.082761 2.147248 4.939148 2.456847 23 H 2.144811 2.146790 1.082956 4.273371 4.273938 24 H 7.632006 6.638192 7.634902 6.939342 4.791680 25 H 7.445634 6.127268 7.190023 7.218780 4.504591 26 C 7.851667 7.555331 8.158541 6.894339 6.287758 27 C 8.243664 7.491057 8.300785 7.590158 6.052082 28 H 4.983374 4.148073 4.226232 6.371581 5.200542 29 H 5.988637 4.301839 5.395463 6.435607 3.243713 30 H 4.082086 4.439136 4.481105 3.777139 4.448224 31 H 8.588601 8.428657 8.943473 7.603733 7.289135 32 H 8.068249 7.848498 8.466859 6.886354 6.428659 33 H 8.389457 7.576754 8.352656 7.949908 6.340512 34 H 6.518934 6.359533 6.768690 5.938659 5.633846 35 H 6.153086 6.429207 6.717238 5.023975 5.618343 36 H 5.953098 4.210566 5.015230 7.099326 4.342855 37 H 3.896793 4.236681 3.882144 4.718685 5.222217 38 C 5.428847 4.855884 5.672631 4.512335 3.143760 39 C 5.471524 4.728023 5.566844 4.875836 3.201752 40 C 6.725688 6.043244 6.944700 5.702767 4.126413 41 C 6.765684 5.816003 6.745514 6.243750 4.202730 42 H 4.691573 4.063585 4.773020 4.324446 2.980724 43 C 7.816546 6.929745 7.923035 6.909561 4.944999 44 H 7.025377 6.470314 7.322412 5.857594 4.584918 45 C 7.834050 6.831870 7.836583 7.140228 4.977321 46 H 7.079198 6.074553 6.968495 6.756793 4.695909 47 H 8.799261 7.887016 8.907639 7.827139 5.844818 48 H 8.826724 7.733227 8.770185 8.187266 5.893153 49 H 4.428308 5.132637 5.305822 2.613634 4.347053 50 H 9.246797 8.424844 9.294033 8.525407 6.850136 21 22 23 24 25 21 H 0.000000 22 H 4.281843 0.000000 23 H 2.473105 2.473473 0.000000 24 H 8.573965 6.945465 8.578034 0.000000 25 H 8.406285 6.225922 7.998567 1.750561 0.000000 26 C 8.557298 8.065523 9.053123 2.887552 3.402836 27 C 9.062145 7.809299 9.153094 2.174934 2.218623 28 H 5.438789 3.990765 4.136451 7.617982 6.397643 29 H 6.952555 4.169438 6.023148 3.815796 2.415131 30 H 4.599425 5.150758 5.217270 5.258845 4.959941 31 H 9.215854 8.945881 9.797376 3.893802 4.282362 32 H 8.782790 8.418978 9.427019 2.768585 3.812557 33 H 9.177587 7.813836 9.115520 3.051799 2.447775 34 H 7.133675 6.868456 7.534622 3.991740 3.725059 35 H 6.708019 7.151828 7.610401 4.065466 4.488357 36 H 6.742107 3.722156 5.204334 6.252698 4.777866 37 H 4.142693 4.693008 4.113737 7.229676 6.467283 38 C 6.349584 5.464071 6.720279 4.160847 5.039914 39 C 6.387798 5.229357 6.535216 5.305815 5.988246 40 C 7.648509 6.558553 7.991100 3.487465 4.715957 41 C 7.681212 6.146823 7.652035 5.816019 6.564185 42 H 5.570913 4.614187 5.695490 6.037005 6.526571 43 C 8.759389 7.313414 8.929979 4.218363 5.425186 44 H 7.915855 7.024464 8.382834 2.803200 4.273673 45 C 8.773942 7.132217 8.780172 5.352518 6.315041 46 H 7.957618 6.313622 7.784391 6.815175 7.441521 47 H 9.742399 8.237337 9.917922 4.231606 5.574462 48 H 9.765498 7.949147 9.676619 6.101430 7.047565 49 H 5.016241 6.097492 6.356332 5.379697 6.243297 50 H 10.084773 8.705615 10.160537 2.427780 2.732464 26 27 28 29 30 26 C 0.000000 27 C 1.532804 0.000000 28 H 7.540623 7.331115 0.000000 29 H 4.993180 4.183776 4.277296 0.000000 30 H 4.318351 4.901536 4.279408 4.282423 0.000000 31 H 1.088228 2.184578 8.033021 5.822332 4.820420 32 H 1.091194 2.156133 8.327490 5.572336 4.867056 33 H 2.156213 1.093190 6.822544 4.004152 4.860385 34 H 2.134304 2.735469 5.658530 4.207667 2.572146 35 H 2.198395 3.422139 6.669891 5.166284 2.660406 36 H 6.927129 6.256422 2.473486 2.465935 4.942161 37 H 6.502204 6.803239 2.473272 4.939304 2.466943 38 C 5.830158 5.941407 7.951550 5.279308 5.523345 39 C 7.167244 7.169678 8.317592 5.868593 6.438556 40 C 5.445000 5.454339 8.774003 5.562974 6.180509 41 C 8.010110 7.860931 9.402197 6.627937 7.723243 42 H 7.695300 7.753929 7.927815 6.024923 6.319987 43 C 6.509710 6.330775 9.808580 6.357882 7.507972 44 H 4.511514 4.625891 8.765267 5.485112 5.839667 45 C 7.724648 7.492347 10.096238 6.850553 8.192672 46 H 9.044131 8.857786 9.846867 7.288974 8.494585 47 H 6.558317 6.308949 10.531090 6.849053 8.145027 48 H 8.590387 8.269386 11.004053 7.647774 9.245247 49 H 5.641495 6.393504 7.801276 6.329437 4.413626 50 H 2.190995 1.091016 8.337112 4.969454 5.978103 31 32 33 34 35 31 H 0.000000 32 H 1.754026 0.000000 33 H 2.470327 3.051267 0.000000 34 H 2.437944 3.044406 2.579696 0.000000 35 H 2.630117 2.491462 3.782005 1.773278 0.000000 36 H 7.577157 7.666574 5.780234 5.536587 6.703286 37 H 6.898744 7.200095 6.465804 4.483330 5.057696 38 C 6.870582 5.418543 6.702773 6.117836 5.314876 39 C 8.219904 6.796922 7.871466 7.311285 6.596967 40 C 6.477778 4.871426 6.348894 6.206361 5.415329 41 C 9.076336 7.564506 8.611105 8.377972 7.714320 42 H 8.727958 7.418312 8.365121 7.556688 6.869407 43 C 7.529846 5.889797 7.241350 7.429935 6.728141 44 H 5.510097 3.850526 5.591275 5.511690 4.666087 45 C 8.772163 7.174296 8.330378 8.430591 7.771324 46 H 10.115303 8.629359 9.566131 9.311209 8.686207 47 H 7.523132 5.860598 7.270553 7.747911 7.078073 48 H 9.625335 8.013583 9.112887 9.395690 8.776255 49 H 6.453954 5.260296 7.070813 5.540053 4.209495 50 H 2.595697 2.473983 1.762514 3.762322 4.305971 36 37 38 39 40 36 H 0.000000 37 H 4.281918 0.000000 38 C 7.143405 7.256600 0.000000 39 C 7.476898 7.846454 1.396384 0.000000 40 C 7.719539 8.124456 1.397162 2.397044 0.000000 41 C 8.310059 9.124333 2.423805 1.388558 2.771925 42 H 7.314528 7.460278 2.152512 1.084946 3.385209 43 C 8.529152 9.364163 2.424079 2.773027 1.387176 44 H 7.755303 7.974480 2.151749 3.384271 1.085124 45 C 8.803013 9.814949 2.800400 2.403648 2.402914 46 H 8.767130 9.700578 3.402045 2.145608 3.854720 47 H 9.136143 10.101031 3.402955 3.855893 2.145404 48 H 9.587054 10.835850 3.883196 3.385731 3.384601 49 H 7.823083 6.303108 2.765385 3.604667 3.600418 50 H 7.104589 7.890182 6.467565 7.688250 5.766254 41 42 43 44 45 41 C 0.000000 42 H 2.138903 0.000000 43 C 2.403146 3.857887 0.000000 44 H 3.857002 4.288272 2.138731 0.000000 45 C 1.387605 3.381560 1.388819 3.381981 0.000000 46 H 1.082801 2.459039 3.385304 4.939798 2.145463 47 H 3.384879 4.940749 1.082868 2.460712 2.146144 48 H 2.145706 4.274488 2.146229 4.274701 1.082796 49 H 4.843676 3.635061 4.839679 3.622327 5.355718 50 H 8.228631 8.376885 6.463816 4.891773 7.684243 46 47 48 49 50 46 H 0.000000 47 H 4.280353 0.000000 48 H 2.472664 2.472310 0.000000 49 H 5.632591 5.626849 6.405216 0.000000 50 H 9.237196 6.257898 8.360367 7.115318 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368444 0.1895216 0.1289587 Leave Link 202 at Sun May 1 21:23:14 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.3717567254 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= 50 NActive= 50 NUniq= 50 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= -0.0044352745 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.3673214509 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3796 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.22% GePol: Cavity surface area = 409.543 Ang**2 GePol: Cavity volume = 527.458 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0096049854 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.3577164656 Hartrees. Leave Link 301 at Sun May 1 21:23:15 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62602 LenP2D= 133664. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.94D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 21:23:19 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 21:23:20 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000064 -0.000080 -0.000178 Rot= 1.000000 0.000011 0.000017 -0.000017 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= -1558.85979857858 Leave Link 401 at Sun May 1 21:23:45 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43228848. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2196 436. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 2348. Iteration 1 A^-1*A deviation from orthogonality is 8.82D-15 for 1529 1497. E= -1559.44580681224 DIIS: error= 4.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44580681224 IErMin= 1 ErrMin= 4.96D-04 ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-04 BMatP= 2.88D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.669 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=1.87D-03 OVMax= 3.94D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.25D-05 CP: 1.00D+00 E= -1559.44618145766 Delta-E= -0.000374645416 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44618145766 IErMin= 2 ErrMin= 8.81D-05 ErrMax= 8.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 2.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-01 0.106D+01 Coeff: -0.561D-01 0.106D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=7.37D-06 MaxDP=6.82D-04 DE=-3.75D-04 OVMax= 1.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.63D-06 CP: 1.00D+00 1.10D+00 E= -1559.44619694713 Delta-E= -0.000015489471 Rises=F Damp=F DIIS: error= 6.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44619694713 IErMin= 3 ErrMin= 6.39D-05 ErrMax= 6.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-06 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-01 0.469D+00 0.591D+00 Coeff: -0.602D-01 0.469D+00 0.591D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=3.23D-04 DE=-1.55D-05 OVMax= 6.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-06 CP: 1.00D+00 1.12D+00 7.76D-01 E= -1559.44620393615 Delta-E= -0.000006989025 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44620393615 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 7.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02-0.217D-01 0.111D+00 0.917D+00 Coeff: -0.560D-02-0.217D-01 0.111D+00 0.917D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=6.05D-05 DE=-6.99D-06 OVMax= 1.72D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.37D-07 CP: 1.00D+00 1.12D+00 8.77D-01 1.04D+00 E= -1559.44620419733 Delta-E= -0.000000261179 Rises=F Damp=F DIIS: error= 7.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44620419733 IErMin= 5 ErrMin= 7.08D-06 ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-03-0.401D-01 0.206D-01 0.466D+00 0.552D+00 Coeff: 0.716D-03-0.401D-01 0.206D-01 0.466D+00 0.552D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=2.66D-05 DE=-2.61D-07 OVMax= 7.70D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 1.00D+00 1.12D+00 8.76D-01 1.12D+00 7.82D-01 E= -1559.44620426760 Delta-E= -0.000000070266 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44620426760 IErMin= 6 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 6.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.147D-01-0.733D-02 0.676D-01 0.231D+00 0.722D+00 Coeff: 0.114D-02-0.147D-01-0.733D-02 0.676D-01 0.231D+00 0.722D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=7.31D-06 DE=-7.03D-08 OVMax= 2.33D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.24D-08 CP: 1.00D+00 1.12D+00 8.84D-01 1.14D+00 8.82D-01 CP: 9.02D-01 E= -1559.44620427339 Delta-E= -0.000000005795 Rises=F Damp=F DIIS: error= 7.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44620427339 IErMin= 7 ErrMin= 7.06D-07 ErrMax= 7.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 4.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.279D-02-0.507D-02-0.113D-01 0.499D-01 0.307D+00 Coeff-Com: 0.662D+00 Coeff: 0.427D-03-0.279D-02-0.507D-02-0.113D-01 0.499D-01 0.307D+00 Coeff: 0.662D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=2.90D-06 DE=-5.80D-09 OVMax= 7.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.89D-08 CP: 1.00D+00 1.12D+00 8.85D-01 1.14D+00 8.94D-01 CP: 9.92D-01 8.78D-01 E= -1559.44620427402 Delta-E= -0.000000000629 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44620427402 IErMin= 8 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-11 BMatP= 5.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.845D-05 0.127D-02-0.104D-02-0.155D-01-0.168D-01 0.898D-02 Coeff-Com: 0.267D+00 0.756D+00 Coeff: -0.845D-05 0.127D-02-0.104D-02-0.155D-01-0.168D-01 0.898D-02 Coeff: 0.267D+00 0.756D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=1.54D-06 DE=-6.29D-10 OVMax= 2.83D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.12D+00 8.85D-01 1.14D+00 9.03D-01 CP: 1.01D+00 9.77D-01 9.36D-01 E= -1559.44620427398 Delta-E= 0.000000000038 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.44620427402 IErMin= 9 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-12 BMatP= 6.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-04 0.888D-03-0.104D-03-0.661D-02-0.127D-01-0.228D-01 Coeff-Com: 0.745D-01 0.374D+00 0.593D+00 Coeff: -0.417D-04 0.888D-03-0.104D-03-0.661D-02-0.127D-01-0.228D-01 Coeff: 0.745D-01 0.374D+00 0.593D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=3.00D-07 DE= 3.82D-11 OVMax= 9.15D-07 Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -1559.44620427 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0037 KE= 1.553643428147D+03 PE=-8.766751870950D+03 EE= 3.099304522063D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.03 (included in total energy above) Leave Link 502 at Sun May 1 22:44:01 2016, MaxMem= 1073741824 cpu: 19243.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 22:44:01 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.48783412D+02 Leave Link 801 at Sun May 1 22:44:01 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 22:44:01 2016, MaxMem= 1073741824 cpu: 0.1 (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 Sun May 1 22:44:02 2016, MaxMem= 1073741824 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 22:44:02 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 22:44:02 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62602 LenP2D= 133664. 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 = 265 Leave Link 701 at Sun May 1 22:45:01 2016, MaxMem= 1073741824 cpu: 234.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 22:45:01 2016, MaxMem= 1073741824 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 Sun May 1 23:05:28 2016, MaxMem= 1073741824 cpu: 4901.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.77088271D-01-1.66024229D-01 6.44625994D-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 0.000254381 -0.000148222 0.000179049 2 6 0.000129056 -0.000057501 0.000108659 3 6 -0.000061432 -0.000184113 -0.000013565 4 6 0.000231841 0.000101811 0.000113486 5 6 -0.000044829 -0.000208779 0.000090638 6 6 0.000223178 0.000074267 0.000188421 7 6 0.000040976 -0.000036380 0.000109117 8 8 -0.000264084 -0.000016799 0.000064265 9 14 -0.000124449 0.000175172 0.000066787 10 1 -0.000052078 0.000133595 -0.000078758 11 6 0.003099980 -0.001548999 -0.000882290 12 6 -0.000426192 0.000047299 -0.000043760 13 6 -0.000025080 0.000034047 -0.000035314 14 6 0.000017430 0.000157190 -0.000076746 15 6 -0.000054572 -0.000057241 -0.000055365 16 6 0.000041568 0.000150976 -0.000129304 17 6 -0.000025459 -0.000060475 -0.000113423 18 6 0.000000165 0.000053054 -0.000170364 19 1 0.000000363 -0.000064693 0.000035202 20 1 0.000013825 -0.000001869 -0.000008737 21 1 0.000001843 -0.000043079 0.000049397 22 1 0.000014740 0.000020599 0.000003611 23 1 0.000009402 -0.000004830 0.000037865 24 1 0.000497105 0.000087747 0.000086153 25 1 -0.000185903 0.000101694 -0.000286252 26 6 0.000622554 -0.000815328 0.001232272 27 6 -0.000341949 -0.000320831 -0.000561585 28 1 -0.000040169 0.000011835 -0.000035661 29 1 0.000057397 0.000070509 -0.000062846 30 1 -0.000054809 -0.000034459 0.000024075 31 1 0.000937852 0.001662099 -0.000544536 32 1 -0.002433899 -0.000115602 -0.000884742 33 1 0.000001737 -0.000048970 -0.000090863 34 1 -0.001990521 -0.000335482 -0.000763668 35 1 0.000012451 0.001232386 0.002242744 36 1 0.000002433 0.000072423 -0.000096496 37 1 -0.000071555 -0.000013176 -0.000010757 38 6 -0.000037610 0.000042397 0.000056599 39 6 -0.000034895 0.000035690 -0.000006560 40 6 -0.000003212 0.000051599 0.000111117 41 6 -0.000036038 0.000011693 0.000004049 42 1 -0.000002739 -0.000012109 0.000012019 43 6 -0.000002227 0.000025540 0.000123646 44 1 0.000003083 -0.000038025 -0.000036204 45 6 -0.000010907 0.000011801 0.000059408 46 1 0.000001270 0.000005375 0.000006576 47 1 0.000008714 -0.000012156 -0.000035188 48 1 0.000004761 0.000004043 -0.000015771 49 1 0.000003211 -0.000059313 -0.000000774 50 1 0.000093292 -0.000136409 0.000034373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099980 RMS 0.000511135 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 23:05:28 2016, MaxMem= 1073741824 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 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 0.452230 1.638490 -0.096955 2 6 1.931315 0.708099 0.444579 3 6 2.178132 0.497208 1.796961 4 6 2.750053 0.099222 -0.500430 5 6 3.255372 -0.276695 2.201894 6 6 3.800213 -0.714602 -0.098203 7 6 4.062196 -0.891595 1.253146 8 8 -0.438552 0.952039 -1.313923 9 14 -1.237310 -0.503393 -1.304793 10 1 -0.364661 0.869847 0.844644 11 6 1.316924 2.753901 -1.386700 12 6 0.055883 3.149437 0.913443 13 6 -0.118985 -1.885753 -0.739990 14 6 0.520581 -2.689742 -1.686040 15 6 0.173140 -2.099303 0.611430 16 6 1.429076 -3.667857 -1.301449 17 6 1.084385 -3.068661 1.000881 18 6 1.715083 -3.853145 0.042882 19 1 0.310617 -2.549342 -2.741242 20 1 -0.307807 -1.489583 1.369294 21 1 1.914894 -4.280620 -2.050461 22 1 1.308034 -3.210258 2.050787 23 1 2.428913 -4.608927 0.346256 24 1 -1.037268 3.220016 0.871538 25 1 0.308788 2.934184 1.953619 26 6 0.753994 4.153966 -1.191730 27 6 0.717214 4.382664 0.323471 28 1 4.888874 -1.515969 1.567905 29 1 1.513958 0.925200 2.540478 30 1 2.556825 0.247007 -1.557281 31 1 1.347559 4.911089 -1.700341 32 1 -0.259365 4.216407 -1.591617 33 1 1.739803 4.473657 0.699099 34 1 2.384970 2.778472 -1.135278 35 1 1.215129 2.381247 -2.407361 36 1 3.453686 -0.418219 3.257080 37 1 4.415648 -1.207680 -0.840017 38 6 -2.770731 -0.393129 -0.247808 39 6 -3.336201 -1.531222 0.330878 40 6 -3.408229 0.834275 -0.049983 41 6 -4.500551 -1.447650 1.082807 42 1 -2.858366 -2.496551 0.200797 43 6 -4.571719 0.923751 0.700045 44 1 -2.987916 1.734237 -0.486904 45 6 -5.119265 -0.219444 1.267600 46 1 -4.923353 -2.340164 1.526786 47 1 -5.052155 1.883445 0.844171 48 1 -6.026507 -0.151660 1.854767 49 1 -1.583042 -0.748044 -2.719809 50 1 0.185869 5.297972 0.588423 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34027 NET REACTION COORDINATE UP TO THIS POINT = 4.33749 # 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 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun May 1 23:05:29 2016, MaxMem= 1073741824 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 0.456961 1.636086 -0.095558 2 6 0 1.935626 0.705826 0.447764 3 6 0 2.178031 0.490831 1.800069 4 6 0 2.758274 0.101110 -0.496532 5 6 0 3.254508 -0.283390 2.206165 6 6 0 3.807385 -0.713593 -0.093373 7 6 0 4.064728 -0.894942 1.258232 8 8 0 -0.440455 0.957351 -1.311464 9 14 0 -1.238599 -0.499423 -1.303128 10 1 0 -0.357884 0.865519 0.847153 11 6 0 1.334100 2.748861 -1.382025 12 6 0 0.047921 3.148729 0.906273 13 6 0 -0.119608 -1.882757 -0.741354 14 6 0 0.520969 -2.683813 -1.689312 15 6 0 0.171615 -2.100465 0.609630 16 6 0 1.429826 -3.662493 -1.307034 17 6 0 1.083268 -3.070398 0.996761 18 6 0 1.715192 -3.851539 0.036889 19 1 0 0.311693 -2.540597 -2.744248 20 1 0 -0.310267 -1.493479 1.369052 21 1 0 1.916609 -4.272696 -2.057529 22 1 0 1.306251 -3.215131 2.046362 23 1 0 2.429336 -4.607783 0.338407 24 1 0 -1.044001 3.212586 0.865113 25 1 0 0.301589 2.940901 1.946860 26 6 0 0.743357 4.144427 -1.201925 27 6 0 0.700111 4.382297 0.309719 28 1 0 4.890145 -1.520561 1.573924 29 1 0 1.510997 0.916216 2.542389 30 1 0 2.569075 0.252259 -1.553571 31 1 0 1.319962 4.918392 -1.716379 32 1 0 -0.278981 4.171992 -1.610168 33 1 0 1.720070 4.482570 0.683404 34 1 0 2.395162 2.783704 -1.125881 35 1 0 1.239026 2.375631 -2.396425 36 1 0 3.449326 -0.428378 3.261466 37 1 0 4.425547 -1.204188 -0.834539 38 6 0 -2.771497 -0.390843 -0.245334 39 6 0 -3.337627 -1.529572 0.331464 40 6 0 -3.408030 0.836663 -0.045253 41 6 0 -4.501774 -1.446430 1.083749 42 1 0 -2.860563 -2.495009 0.199507 43 6 0 -4.571250 0.925707 0.705215 44 1 0 -2.986986 1.736968 -0.480757 45 6 0 -5.119523 -0.218068 1.270834 46 1 0 -4.925249 -2.339348 1.526192 47 1 0 -5.050638 1.885635 0.851274 48 1 0 -6.026539 -0.150469 1.858331 49 1 0 -1.584885 -0.742083 -2.718277 50 1 0 0.162031 5.292657 0.569592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829490 0.000000 3 C 2.804834 1.390580 0.000000 4 C 2.795170 1.390729 2.400613 0.000000 5 C 4.099828 2.410389 1.386772 2.774646 0.000000 6 C 4.092230 2.410615 2.773185 1.388133 2.403877 7 C 4.610297 2.784312 2.402828 2.403776 1.388895 8 O 1.656642 2.967138 4.093378 3.410150 5.250324 9 Si 2.982205 3.820203 4.720572 4.121435 5.705245 10 H 1.465077 2.333495 2.734832 3.478541 4.026944 11 C 1.913802 2.807838 3.992072 3.134159 5.075197 12 C 1.859857 3.121127 3.521457 4.312987 4.873537 13 C 3.623774 3.512656 4.167960 3.503979 4.757152 14 C 4.604962 4.249471 5.000000 3.766172 5.330010 15 C 3.813204 3.318614 3.486784 3.572299 3.918534 16 C 5.521692 4.734698 5.240611 4.072640 5.204841 17 C 4.872004 3.909960 3.811321 3.885104 3.734214 18 C 5.631582 4.581155 4.709480 4.122619 4.450499 19 H 4.947862 4.833773 5.772659 4.244596 6.185607 20 H 3.539478 3.275629 3.211680 3.929256 3.856513 21 H 6.394811 5.573378 6.135193 4.719670 5.990294 22 H 5.370608 4.280834 3.815078 4.424041 3.523684 23 H 6.562354 5.337616 5.309941 4.793641 4.782238 24 H 2.379312 3.916146 4.320137 5.098299 5.700653 25 H 2.428612 3.148480 3.089567 4.479942 4.379843 26 C 2.756419 3.995867 4.941561 4.572295 6.125890 27 C 2.786582 3.880977 4.421413 4.818156 5.647131 28 H 5.692514 3.867069 3.384140 3.385481 2.146073 29 H 2.930524 2.147563 1.084862 3.384544 2.142879 30 H 2.915786 2.147632 3.384780 1.084423 3.859061 31 H 3.761032 4.775800 5.718827 5.173295 6.796128 32 H 3.044087 4.599334 5.587268 5.199729 6.848384 33 H 3.210093 3.790222 4.170209 4.654816 5.233324 34 H 2.476937 2.646717 3.723654 2.779252 4.609564 35 H 2.540185 3.370892 4.695185 3.330339 5.684752 36 H 4.948321 3.390373 2.144019 3.857520 1.082883 37 H 4.935882 3.390009 3.855590 2.144260 3.386013 38 C 3.814946 4.882630 5.427600 5.557290 6.506468 39 C 4.960104 5.728675 6.054858 6.364330 6.965896 40 C 3.947121 5.367946 5.893123 6.226395 7.121293 41 C 5.956653 6.817389 6.991844 7.589496 7.922902 42 H 5.306503 5.771516 6.071611 6.228613 6.805294 43 C 5.140892 6.515678 6.851322 7.473023 8.059606 44 H 3.466890 5.114442 5.782078 5.973633 7.089263 45 C 6.033414 7.162831 7.350980 8.079921 8.426357 46 H 6.884935 7.583383 7.651242 8.311664 8.461545 47 H 5.593961 7.096664 7.422893 8.122820 8.689985 48 H 7.003230 8.131359 8.229801 9.098439 9.288514 49 H 4.086988 4.951187 6.007917 4.950772 6.919556 50 H 3.728259 4.919299 5.351249 5.901632 6.582863 6 7 8 9 10 6 C 0.000000 7 C 1.387786 0.000000 8 O 4.724399 5.507358 0.000000 9 Si 5.193393 5.902735 1.661112 0.000000 10 H 4.552763 4.777835 2.162146 2.694890 0.000000 11 C 4.445936 5.263515 2.522604 4.144436 3.373280 12 C 5.481824 5.710507 3.155790 4.454841 2.319747 13 C 4.148265 4.741602 2.914477 1.865836 3.183260 14 C 4.150822 4.944320 3.784861 2.831391 4.450145 15 C 3.954295 4.126778 3.662713 2.865429 3.022225 16 C 3.977660 4.602460 4.984067 4.138298 5.323468 17 C 3.763475 3.700011 4.885938 4.158180 4.194132 18 C 3.773718 3.969063 5.439695 4.664462 5.215822 19 H 4.752362 5.728289 3.854119 2.940514 4.994809 20 H 4.438690 4.417138 3.634375 2.998415 2.416509 21 H 4.483320 5.197875 5.784959 4.976147 6.325483 22 H 4.134228 3.689665 5.633434 5.007037 4.567182 23 H 4.153333 4.160021 6.475220 5.746912 6.163152 24 H 6.314232 6.566996 3.191840 4.303272 2.445364 25 H 5.459715 5.417482 3.886100 4.976990 2.439564 26 C 5.849574 6.517600 3.401597 5.050122 4.020285 27 C 5.982117 6.330053 3.957193 5.494639 3.711592 28 H 2.145564 1.082762 6.548343 6.847018 5.810626 29 H 3.857061 3.383917 4.319958 4.934806 2.523710 30 H 2.144402 3.385156 3.100490 3.889232 3.834925 31 H 6.367156 7.083566 4.353490 6.005809 5.080615 32 H 6.547365 7.264251 3.232525 4.778834 4.120366 33 H 5.653351 5.894530 4.590701 6.125380 4.174658 34 H 3.910439 4.690830 3.377977 4.900465 3.892501 35 H 4.630748 5.660191 2.451391 3.949666 3.918081 36 H 3.385927 2.146939 6.161358 6.543486 4.690195 37 H 1.082651 2.146046 5.345809 5.727025 5.476585 38 C 6.588547 7.017749 2.896207 1.865608 2.932149 39 C 7.203993 7.487090 4.156633 2.852896 3.857623 40 C 7.380233 7.780723 3.228678 2.841445 3.178146 41 C 8.424060 8.586008 5.292402 4.152387 4.751095 42 H 6.908021 7.186151 4.478698 2.978429 4.239810 43 C 8.574764 8.843116 4.596897 4.143791 4.216185 44 H 7.233174 7.725135 2.789749 2.955436 3.071636 45 C 9.044130 9.209168 5.472070 4.665406 4.901721 46 H 9.029118 9.109215 6.247711 4.998176 5.620773 47 H 9.279704 9.538717 5.176189 4.986140 4.802353 48 H 10.041530 10.136470 6.517607 5.748127 5.847081 49 H 5.997292 6.910435 2.485341 1.476971 4.099049 50 H 7.057136 7.347901 4.764057 6.246362 4.466196 11 12 13 14 15 11 C 0.000000 12 C 2.655270 0.000000 13 C 4.896489 5.297036 0.000000 14 C 5.501777 6.401514 1.396659 0.000000 15 C 5.369732 5.259024 1.399058 2.397390 0.000000 16 C 6.412507 7.293911 2.426561 1.389234 2.774280 17 C 6.291686 6.305369 2.424550 2.771392 1.386272 18 C 6.761939 7.248405 2.801474 2.401983 2.403523 19 H 5.556917 6.764933 2.151827 1.084987 3.385533 20 H 5.316937 4.678949 2.154460 3.385474 1.085064 21 H 7.077986 8.206928 3.404454 2.146612 3.857114 22 H 6.879231 6.586495 3.402889 3.854119 2.143380 23 H 7.634110 8.133701 3.884426 3.384548 3.384894 24 H 3.304548 1.094562 5.421970 6.613754 5.456327 25 H 3.490621 1.091037 5.538192 6.701290 5.217322 26 C 1.526112 2.433012 6.106044 6.849223 6.527426 27 C 2.435580 1.517536 6.405278 7.345619 6.511179 28 H 6.293732 6.759820 5.530761 5.575981 4.850842 29 H 4.334848 3.130747 4.612601 5.643373 3.824900 30 H 2.790630 4.560328 3.528031 3.582412 3.995317 31 H 2.195190 3.410000 7.019877 7.644125 7.482872 32 H 2.163187 2.736130 6.118841 6.902770 6.668902 33 H 2.724100 2.150554 6.777295 7.643603 6.763098 34 H 1.092097 3.126089 5.314864 5.807219 5.640147 35 H 1.085056 3.595028 4.766447 5.158836 5.496469 36 H 6.010910 5.469204 5.556535 6.178387 4.535581 37 H 5.048106 6.414197 4.596474 4.262119 4.580924 38 C 5.292044 4.669464 3.082913 4.264166 3.509370 39 C 6.562474 5.803348 3.410472 4.506060 3.566241 40 C 5.285003 4.265519 4.323600 5.525732 4.676479 41 C 7.598548 6.468903 4.767049 5.869321 4.742691 42 H 6.898884 6.388316 2.961908 3.877891 3.085121 43 C 6.523313 5.130204 5.458676 6.685289 5.626866 44 H 4.528576 3.623201 4.625168 5.771452 5.088379 45 C 7.582188 6.178245 5.640854 6.830630 5.654799 46 H 8.574791 7.432073 5.333331 6.333989 5.184128 47 H 6.818919 5.252974 6.407206 7.640499 6.574139 48 H 8.548978 6.977836 6.682141 7.865969 6.616559 49 H 4.742650 5.562539 2.712268 3.043633 4.000682 50 H 3.413716 2.173201 7.299621 8.297925 7.393236 16 17 18 19 20 16 C 0.000000 17 C 2.403778 0.000000 18 C 1.386831 1.389555 0.000000 19 H 2.138797 3.856314 3.379807 0.000000 20 H 3.859272 2.137104 3.381950 4.289816 0.000000 21 H 1.082842 3.386541 2.145816 2.459168 4.942112 22 H 3.385361 1.082743 2.147145 4.939037 2.456820 23 H 2.144777 2.146830 1.082968 4.273222 4.273937 24 H 7.622647 6.634643 7.628955 6.925641 4.789506 25 H 7.447520 6.135913 7.196076 7.214805 4.513531 26 C 7.837747 7.550064 8.149515 6.874201 6.285382 27 C 8.238022 7.494097 8.300655 7.576545 6.055394 28 H 4.986141 4.150593 4.228033 6.375680 5.204516 29 H 5.982410 4.297094 5.389872 6.429340 3.240425 30 H 4.084599 4.444307 4.483283 3.783322 4.458691 31 H 8.591346 8.440256 8.952198 7.596686 7.299974 32 H 8.024404 7.816905 8.430098 6.833292 6.401116 33 H 8.389764 7.586240 8.359149 7.940856 6.348665 34 H 6.520594 6.363740 6.770586 5.942064 5.642547 35 H 6.138576 6.418505 6.702641 5.015000 5.616862 36 H 5.950553 4.208016 5.012300 7.097522 4.341683 37 H 3.903955 4.243493 3.887657 4.728295 5.231389 38 C 5.429734 4.856132 5.673309 4.513543 3.143199 39 C 5.473813 4.728750 5.568598 4.878495 3.200437 40 C 6.726020 6.043400 6.945026 5.703227 4.126253 41 C 6.768357 5.817003 6.747676 6.246617 4.201469 42 H 4.694690 4.064540 4.775369 4.327930 2.979078 43 C 7.817521 6.930182 7.923893 6.910658 4.944605 44 H 7.024610 6.469992 7.321875 5.856812 4.585020 45 C 7.836034 6.832680 7.838243 7.142347 4.976471 46 H 7.082715 6.075937 6.971385 6.760379 4.694491 47 H 8.799797 7.887219 8.908133 7.827765 5.844452 48 H 8.828999 7.734187 8.772113 8.189605 5.892270 49 H 4.428191 5.132406 5.305672 2.613874 4.346896 50 H 9.237085 8.424479 9.290447 8.506692 6.849368 21 22 23 24 25 21 H 0.000000 22 H 4.281694 0.000000 23 H 2.472990 2.473441 0.000000 24 H 8.563673 6.945112 8.573194 0.000000 25 H 8.407104 6.238268 8.006064 1.747742 0.000000 26 C 8.541460 8.064200 9.045237 2.887149 3.399777 27 C 9.054978 7.816921 9.154920 2.172237 2.217357 28 H 5.440920 3.992375 4.136789 7.623594 6.410817 29 H 6.946119 4.166053 6.017927 3.822902 2.432421 30 H 4.599445 5.155292 5.217193 5.260027 4.962188 31 H 9.216750 8.961731 9.808204 3.893867 4.285659 32 H 8.736904 8.393614 9.392356 2.762740 3.808555 33 H 9.176384 7.828378 9.124505 3.047288 2.446457 34 H 7.133706 6.872764 7.535209 3.996979 3.721492 35 H 6.691355 7.141394 7.593696 4.068211 4.479112 36 H 6.739415 3.719576 5.201162 6.260121 4.794631 37 H 4.148038 4.698244 4.116445 7.232749 6.474950 38 C 6.350682 5.464110 6.721011 4.147534 5.034887 39 C 6.390541 5.229492 6.537070 5.294672 5.986528 40 C 7.648960 6.558684 7.991497 3.473098 4.707187 41 C 7.684468 6.147201 7.654408 5.806067 6.562463 42 H 5.574563 4.614302 5.697906 6.026571 6.526987 43 C 8.760620 7.313702 8.930971 4.206764 5.417310 44 H 7.915019 7.024351 8.382329 2.786396 4.261162 45 C 8.776398 7.132629 8.782043 5.342646 6.310669 46 H 7.961904 6.314203 7.787589 6.806253 7.441628 47 H 9.743136 8.237480 9.918543 4.220679 5.564191 48 H 9.768332 7.949674 9.678824 6.092807 7.043409 49 H 5.016201 6.097247 6.356171 5.364014 6.235917 50 H 10.073544 8.710485 10.159371 2.422507 2.728937 26 27 28 29 30 26 C 0.000000 27 C 1.530856 0.000000 28 H 7.549389 7.348355 0.000000 29 H 5.003049 4.201912 4.277201 0.000000 30 H 4.313453 4.901233 4.279192 4.282202 0.000000 31 H 1.093690 2.185563 8.064268 5.847308 4.833176 32 H 1.101180 2.165367 8.322467 5.572057 4.845506 33 H 2.150064 1.090876 6.846896 4.027209 4.860082 34 H 2.141450 2.736721 5.660441 4.210162 2.573204 35 H 2.191154 3.411795 6.653921 5.157106 2.643510 36 H 6.939357 6.278024 2.473180 2.466197 4.941932 37 H 6.503935 6.811534 2.473184 4.939064 2.466725 38 C 5.817039 5.928154 7.955295 5.274425 5.535952 39 C 7.155416 7.159189 8.321058 5.863379 6.451155 40 C 5.432606 5.438230 8.777127 5.558691 6.192119 41 C 7.999586 7.850655 9.404993 6.622925 7.735496 42 H 7.683382 7.745184 7.931711 6.019642 6.332592 43 C 6.499414 6.315985 9.811059 6.353662 7.519300 44 H 4.497933 4.606224 8.768261 5.481322 5.850223 45 C 7.714873 7.480323 10.098604 6.845965 8.204450 46 H 9.034105 8.849011 9.849601 7.283997 8.506836 47 H 6.548904 6.292672 10.532974 6.845049 8.155441 48 H 8.581538 8.257844 11.006000 7.643311 9.256773 49 H 5.621211 6.375675 7.807370 6.325270 4.427260 50 H 2.189669 1.088954 8.353663 4.986469 5.975559 31 32 33 34 35 31 H 0.000000 32 H 1.767771 0.000000 33 H 2.471636 3.058290 0.000000 34 H 2.462039 3.051707 2.572044 0.000000 35 H 2.633372 2.479809 3.762438 1.765632 0.000000 36 H 7.609276 7.667887 5.809831 5.538732 6.690264 37 H 6.921581 7.185923 6.477883 4.484487 5.040685 38 C 6.862361 5.375395 6.692300 6.127599 5.325867 39 C 8.213589 6.755226 7.864477 7.320729 6.605887 40 C 6.465840 4.833666 6.334113 6.215768 5.430613 41 C 9.068864 7.527007 8.603758 8.387146 7.725059 42 H 8.723871 7.374848 8.360798 7.565983 6.875218 43 C 7.517448 5.858578 7.227202 7.438814 6.744016 44 H 5.495273 3.812900 5.572251 5.520812 4.683680 45 C 8.762056 7.141683 8.319922 8.439512 7.785063 46 H 10.108992 8.591979 9.560811 9.320277 8.695760 47 H 7.508329 5.835652 7.253602 7.756004 7.095598 48 H 9.614728 7.984270 9.102497 9.404251 8.790481 49 H 6.440723 5.203981 7.056285 5.550465 4.218791 50 H 2.589700 2.490329 1.759739 3.762493 4.297234 36 37 38 39 40 36 H 0.000000 37 H 4.281606 0.000000 38 C 7.141267 7.266782 0.000000 39 C 7.473973 7.856991 1.396389 0.000000 40 C 7.717387 8.133448 1.397132 2.397069 0.000000 41 C 8.306556 9.134307 2.423754 1.388554 2.771901 42 H 7.311721 7.471470 2.152517 1.084929 3.385213 43 C 8.526289 9.372814 2.424038 2.773069 1.387159 44 H 7.753649 7.982557 2.151614 3.384218 1.085123 45 C 8.799547 9.824122 2.800329 2.403666 2.402862 46 H 8.763361 9.710768 3.402003 2.145613 3.854664 47 H 9.133076 10.108761 3.402849 3.855936 2.145288 48 H 9.583217 10.844721 3.883103 3.385778 3.384472 49 H 7.822980 6.315639 2.765296 3.604603 3.600188 50 H 7.126201 7.896718 6.447625 7.671187 5.742757 41 42 43 44 45 41 C 0.000000 42 H 2.138920 0.000000 43 C 2.403154 3.857912 0.000000 44 H 3.856978 4.288166 2.138823 0.000000 45 C 1.387619 3.381583 1.388794 3.382003 0.000000 46 H 1.082769 2.459117 3.385248 4.939743 2.145409 47 H 3.384959 4.940776 1.082870 2.460704 2.146239 48 H 2.145786 4.274573 2.146089 4.274649 1.082775 49 H 4.843527 3.635047 4.839442 3.621889 5.355489 50 H 8.211621 8.361864 6.441474 4.864408 7.665157 46 47 48 49 50 46 H 0.000000 47 H 4.280387 0.000000 48 H 2.472720 2.472299 0.000000 49 H 5.632478 5.626548 6.404970 0.000000 50 H 9.221876 6.233703 8.341874 7.090831 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2371387 0.1893057 0.1289801 Leave Link 202 at Sun May 1 23:05:30 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.3768387479 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= 50 NActive= 50 NUniq= 50 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= -0.0044361457 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.3724026022 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3789 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.15% GePol: Cavity surface area = 409.382 Ang**2 GePol: Cavity volume = 527.424 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095983301 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.3628042721 Hartrees. Leave Link 301 at Sun May 1 23:05:30 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62609 LenP2D= 133653. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.95D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1045 1045 1045 1045 1045 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 23:05:35 2016, MaxMem= 1073741824 cpu: 19.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 23:05:36 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000272 -0.000137 -0.000218 Rot= 1.000000 0.000013 -0.000001 -0.000038 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= -1558.85997866571 Leave Link 401 at Sun May 1 23:06:01 2016, MaxMem= 1073741824 cpu: 99.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43069563. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 7.72D-15 for 1948 546. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 4.26D-14 for 1524 1491. E= -1559.44584600038 DIIS: error= 4.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44584600038 IErMin= 1 ErrMin= 4.82D-04 ErrMax= 4.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.669 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=1.82D-03 OVMax= 3.88D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.15D-05 CP: 1.00D+00 E= -1559.44623129387 Delta-E= -0.000385293489 Rises=F Damp=F DIIS: error= 8.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44623129387 IErMin= 2 ErrMin= 8.22D-05 ErrMax= 8.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 2.96D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.105D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=7.48D-06 MaxDP=6.26D-04 DE=-3.85D-04 OVMax= 1.43D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.86D-06 CP: 1.00D+00 1.09D+00 E= -1559.44624767319 Delta-E= -0.000016379322 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44624767319 IErMin= 3 ErrMin= 5.49D-05 ErrMax= 5.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-06 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-01 0.462D+00 0.598D+00 Coeff: -0.603D-01 0.462D+00 0.598D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=2.97D-04 DE=-1.64D-05 OVMax= 6.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 1.13D+00 8.57D-01 E= -1559.44625495654 Delta-E= -0.000007283357 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44625495654 IErMin= 4 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 7.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02-0.389D-01 0.791D-01 0.963D+00 Coeff: -0.304D-02-0.389D-01 0.791D-01 0.963D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=9.08D-05 DE=-7.28D-06 OVMax= 2.18D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.39D-07 CP: 1.00D+00 1.13D+00 9.61D-01 1.10D+00 E= -1559.44625520864 Delta-E= -0.000000252093 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44625520864 IErMin= 5 ErrMin= 3.70D-06 ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.390D-01 0.697D-02 0.406D+00 0.625D+00 Coeff: 0.147D-02-0.390D-01 0.697D-02 0.406D+00 0.625D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=2.79D-05 DE=-2.52D-07 OVMax= 5.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.13D+00 9.69D-01 1.17D+00 8.75D-01 E= -1559.44625524003 Delta-E= -0.000000031395 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44625524003 IErMin= 6 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.134D-01-0.712D-02 0.569D-01 0.289D+00 0.674D+00 Coeff: 0.112D-02-0.134D-01-0.712D-02 0.569D-01 0.289D+00 0.674D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.39D-05 DE=-3.14D-08 OVMax= 2.41D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.76D-08 CP: 1.00D+00 1.14D+00 9.80D-01 1.18D+00 9.74D-01 CP: 9.23D-01 E= -1559.44625524511 Delta-E= -0.000000005080 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44625524511 IErMin= 7 ErrMin= 6.52D-07 ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 4.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.176D-03-0.335D-02-0.289D-01 0.314D-01 0.259D+00 Coeff-Com: 0.742D+00 Coeff: 0.243D-03-0.176D-03-0.335D-02-0.289D-01 0.314D-01 0.259D+00 Coeff: 0.742D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=4.49D-06 DE=-5.08D-09 OVMax= 1.27D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.33D-08 CP: 1.00D+00 1.14D+00 9.83D-01 1.19D+00 1.01D+00 CP: 1.03D+00 9.66D-01 E= -1559.44625524590 Delta-E= -0.000000000788 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44625524590 IErMin= 8 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-11 BMatP= 4.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-04 0.194D-02-0.604D-03-0.227D-01-0.281D-01 0.272D-01 Coeff-Com: 0.361D+00 0.662D+00 Coeff: -0.462D-04 0.194D-02-0.604D-03-0.227D-01-0.281D-01 0.272D-01 Coeff: 0.361D+00 0.662D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.33D-06 DE=-7.88D-10 OVMax= 4.43D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.14D+00 9.84D-01 1.19D+00 1.02D+00 CP: 1.05D+00 1.06D+00 9.08D-01 E= -1559.44625524590 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.44625524590 IErMin= 9 ErrMin= 7.87D-08 ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-12 BMatP= 8.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-04 0.845D-03 0.815D-04-0.656D-02-0.150D-01-0.140D-01 Coeff-Com: 0.776D-01 0.269D+00 0.688D+00 Coeff: -0.445D-04 0.845D-03 0.815D-04-0.656D-02-0.150D-01-0.140D-01 Coeff: 0.776D-01 0.269D+00 0.688D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=6.31D-09 MaxDP=5.53D-07 DE= 0.00D+00 OVMax= 1.40D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44625525 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0037 KE= 1.553641379843D+03 PE=-8.766749718308D+03 EE= 3.099299278947D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.02 (included in total energy above) Leave Link 502 at Mon May 2 00:26:20 2016, MaxMem= 1073741824 cpu: 19255.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 00:26:20 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.47823170D+02 Leave Link 801 at Mon May 2 00:26:20 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 00:26:20 2016, MaxMem= 1073741824 cpu: 0.2 (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 Mon May 2 00:26:21 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 00:26:21 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 00:26:21 2016, MaxMem= 1073741824 cpu: 0.2 (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= 72010 NPrTT= 221433 LenC2= 62609 LenP2D= 133653. 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 = 264 Leave Link 701 at Mon May 2 00:27:20 2016, MaxMem= 1073741824 cpu: 234.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 00:27:20 2016, MaxMem= 1073741824 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 Mon May 2 00:47:40 2016, MaxMem= 1073741824 cpu: 4874.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.74854418D-01-1.73213295D-01 6.47381314D-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 0.000364468 -0.000143269 0.000175385 2 6 0.000147648 -0.000146049 0.000094897 3 6 -0.000013319 -0.000216457 0.000077356 4 6 0.000262341 0.000044213 0.000125270 5 6 -0.000035999 -0.000200711 0.000149307 6 6 0.000226317 0.000031542 0.000190053 7 6 0.000071803 -0.000097672 0.000131026 8 8 0.000291009 0.000228532 0.000141947 9 14 0.000022140 0.000346694 0.000081848 10 1 -0.000068102 0.000060143 -0.000086029 11 6 -0.001912027 0.001635408 0.001182335 12 6 0.000251461 -0.000450954 -0.000312466 13 6 -0.000002045 0.000084997 -0.000023173 14 6 0.000029368 0.000193983 -0.000081712 15 6 -0.000041802 -0.000032084 -0.000060372 16 6 0.000035539 0.000157333 -0.000152786 17 6 -0.000033516 -0.000066396 -0.000120417 18 6 -0.000003237 0.000042989 -0.000170551 19 1 -0.000009303 -0.000046462 0.000021706 20 1 0.000013576 0.000011483 -0.000006856 21 1 -0.000015494 -0.000033917 0.000050133 22 1 0.000008959 0.000027454 0.000016750 23 1 0.000006424 0.000007385 0.000044057 24 1 -0.000498522 -0.000064953 -0.000090047 25 1 0.000128120 -0.000048393 0.000267594 26 6 -0.001997133 -0.000694951 -0.002650918 27 6 -0.001170444 -0.000818601 -0.000939812 28 1 -0.000030440 0.000044302 -0.000051867 29 1 -0.000028002 0.000067314 0.000012438 30 1 -0.000088144 -0.000026335 0.000010569 31 1 -0.000805861 -0.001409580 0.000619417 32 1 0.003278492 0.000478099 0.001587456 33 1 0.001347886 0.000221708 0.000601844 34 1 0.000991733 0.000158351 0.000379876 35 1 -0.000080736 -0.000655115 -0.001641964 36 1 0.000017175 0.000085609 -0.000046502 37 1 -0.000066398 -0.000007313 -0.000034709 38 6 0.000000661 0.000078105 0.000042433 39 6 -0.000030185 0.000040486 -0.000019610 40 6 0.000018277 0.000062307 0.000109735 41 6 -0.000036668 0.000030983 -0.000009182 42 1 0.000002139 -0.000023722 0.000014805 43 6 0.000016191 0.000050691 0.000125338 44 1 -0.000014597 -0.000034170 -0.000034670 45 6 -0.000003268 0.000031021 0.000060367 46 1 0.000002164 -0.000015553 0.000015712 47 1 -0.000013322 -0.000025571 -0.000035611 48 1 -0.000008289 -0.000015487 -0.000006271 49 1 0.000003900 -0.000030992 -0.000013670 50 1 -0.000530937 0.001083575 0.000259541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003278492 RMS 0.000568883 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 00:47:40 2016, MaxMem= 1073741824 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 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 0.456961 1.636086 -0.095558 2 6 1.935626 0.705826 0.447764 3 6 2.178031 0.490831 1.800069 4 6 2.758274 0.101110 -0.496532 5 6 3.254508 -0.283390 2.206165 6 6 3.807385 -0.713593 -0.093373 7 6 4.064728 -0.894942 1.258232 8 8 -0.440455 0.957351 -1.311464 9 14 -1.238599 -0.499423 -1.303128 10 1 -0.357884 0.865519 0.847153 11 6 1.334100 2.748861 -1.382025 12 6 0.047921 3.148729 0.906273 13 6 -0.119608 -1.882757 -0.741354 14 6 0.520969 -2.683813 -1.689312 15 6 0.171615 -2.100465 0.609630 16 6 1.429826 -3.662493 -1.307034 17 6 1.083268 -3.070398 0.996761 18 6 1.715192 -3.851539 0.036889 19 1 0.311693 -2.540597 -2.744248 20 1 -0.310267 -1.493479 1.369052 21 1 1.916609 -4.272696 -2.057529 22 1 1.306251 -3.215131 2.046362 23 1 2.429336 -4.607783 0.338407 24 1 -1.044001 3.212586 0.865113 25 1 0.301589 2.940901 1.946860 26 6 0.743357 4.144427 -1.201925 27 6 0.700111 4.382297 0.309719 28 1 4.890145 -1.520561 1.573924 29 1 1.510997 0.916216 2.542389 30 1 2.569075 0.252259 -1.553571 31 1 1.319962 4.918392 -1.716379 32 1 -0.278981 4.171992 -1.610168 33 1 1.720070 4.482570 0.683404 34 1 2.395162 2.783704 -1.125881 35 1 1.239026 2.375631 -2.396425 36 1 3.449326 -0.428378 3.261466 37 1 4.425547 -1.204188 -0.834539 38 6 -2.771497 -0.390843 -0.245334 39 6 -3.337627 -1.529572 0.331464 40 6 -3.408030 0.836663 -0.045253 41 6 -4.501774 -1.446430 1.083749 42 1 -2.860563 -2.495009 0.199507 43 6 -4.571250 0.925707 0.705215 44 1 -2.986986 1.736968 -0.480757 45 6 -5.119523 -0.218068 1.270834 46 1 -4.925249 -2.339348 1.526192 47 1 -5.050638 1.885635 0.851274 48 1 -6.026539 -0.150469 1.858331 49 1 -1.584885 -0.742083 -2.718277 50 1 0.162031 5.292657 0.569592 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34102 NET REACTION COORDINATE UP TO THIS POINT = 4.67850 # 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 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon May 2 00:47:41 2016, MaxMem= 1073741824 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 0.461396 1.633508 -0.093682 2 6 0 1.939315 0.702019 0.450527 3 6 0 2.177773 0.484166 1.803012 4 6 0 2.765899 0.101068 -0.492548 5 6 0 3.253791 -0.289825 2.210604 6 6 0 3.814533 -0.713610 -0.088143 7 6 0 4.067457 -0.898410 1.263699 8 8 0 -0.437460 0.958635 -1.309754 9 14 0 -1.238949 -0.495774 -1.302208 10 1 0 -0.355075 0.864499 0.847746 11 6 0 1.335997 2.745733 -1.377932 12 6 0 0.047429 3.145632 0.902844 13 6 0 -0.120475 -1.880236 -0.742795 14 6 0 0.521398 -2.677879 -1.692679 15 6 0 0.169928 -2.101679 0.607687 16 6 0 1.430636 -3.657031 -1.312730 17 6 0 1.082054 -3.072079 0.992538 18 6 0 1.715255 -3.849820 0.030794 19 1 0 0.312662 -2.531625 -2.747303 20 1 0 -0.313137 -1.497520 1.368600 21 1 0 1.918466 -4.264486 -2.064741 22 1 0 1.304443 -3.219836 2.041815 23 1 0 2.430152 -4.606063 0.330461 24 1 0 -1.046974 3.194446 0.862476 25 1 0 0.304868 2.948753 1.945102 26 6 0 0.732770 4.132589 -1.214134 27 6 0 0.679957 4.387074 0.296618 28 1 0 4.892235 -1.524280 1.580336 29 1 0 1.507736 0.907224 2.543977 30 1 0 2.579819 0.254802 -1.549593 31 1 0 1.303790 4.903647 -1.733022 32 1 0 -0.280977 4.157162 -1.617513 33 1 0 1.699548 4.524376 0.681973 34 1 0 2.396250 2.796673 -1.100372 35 1 0 1.268192 2.360442 -2.396767 36 1 0 3.445634 -0.436746 3.266044 37 1 0 4.435636 -1.201402 -0.828673 38 6 0 -2.771389 -0.387628 -0.243194 39 6 0 -3.338520 -1.526964 0.331664 40 6 0 -3.407202 0.839876 -0.040876 41 6 0 -4.502503 -1.444222 1.084312 42 1 0 -2.862561 -2.492727 0.198033 43 6 0 -4.570160 0.928569 0.710112 44 1 0 -2.985811 1.740539 -0.475217 45 6 0 -5.119197 -0.215709 1.273908 46 1 0 -4.926601 -2.337561 1.525398 47 1 0 -5.048725 1.888590 0.858157 48 1 0 -6.025816 -0.148473 1.862124 49 1 0 -1.587468 -0.736441 -2.717152 50 1 0 0.109653 5.292680 0.536307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829776 0.000000 3 C 2.804352 1.390517 0.000000 4 C 2.796105 1.390603 2.400470 0.000000 5 C 4.099563 2.410285 1.386725 2.774503 0.000000 6 C 4.092985 2.410522 2.773106 1.388120 2.403802 7 C 4.610506 2.784170 2.402764 2.403624 1.388905 8 O 1.655967 2.968755 4.093151 3.415371 5.251372 9 Si 2.980864 3.822061 4.719816 4.129235 5.706749 10 H 1.464339 2.334183 2.733589 3.481336 4.026632 11 C 1.910829 2.807850 3.992703 3.134132 5.076430 12 C 1.857674 3.123311 3.525915 4.313534 4.877844 13 C 3.620264 3.512092 4.165750 3.509892 4.757903 14 C 4.598744 4.245884 4.996195 3.768374 5.329577 15 C 3.811626 3.319059 3.485231 3.577943 3.919486 16 C 5.515007 4.729603 5.235988 4.071723 5.203446 17 C 4.869049 3.908002 3.808456 3.887116 3.733773 18 C 5.626237 4.576638 4.705116 4.121560 4.448846 19 H 4.940865 4.829966 5.768795 4.246571 6.185204 20 H 3.541399 3.279385 3.212542 3.936981 3.858818 21 H 6.387054 5.567152 6.129964 4.716778 5.988289 22 H 5.368988 4.279744 3.813052 4.425749 3.523268 23 H 6.556534 5.332079 5.304953 4.790318 4.779459 24 H 2.371909 3.911499 4.316159 5.093436 5.696857 25 H 2.431257 3.154835 3.098734 4.484208 4.388055 26 C 2.752175 3.999458 4.949970 4.572469 6.135318 27 C 2.789665 3.897346 4.443576 4.831541 5.671098 28 H 5.692653 3.866861 3.384042 3.385249 2.146070 29 H 2.929089 2.147301 1.084877 3.384280 2.143076 30 H 2.916885 2.147261 3.384407 1.084253 3.858749 31 H 3.753781 4.777600 5.727059 5.171200 6.806383 32 H 3.040067 4.598315 5.588949 5.196239 6.850165 33 H 3.239101 3.836857 4.220039 4.699176 5.284782 34 H 2.471849 2.646064 3.718207 2.787899 4.606996 35 H 2.546282 3.362716 4.688912 3.312695 5.674010 36 H 4.947665 3.390120 2.143831 3.857240 1.082748 37 H 4.936750 3.389835 3.855496 2.144161 3.385991 38 C 3.815526 4.884599 5.425974 5.564401 6.506419 39 C 4.960732 5.730448 6.053016 6.371322 6.965594 40 C 3.949518 5.370822 5.892232 6.233540 7.121392 41 C 5.958220 6.819461 6.990086 7.596320 7.922201 42 H 5.306562 5.773055 6.069828 6.235723 6.805364 43 C 5.143888 6.518587 6.850294 7.479901 8.059168 44 H 3.469908 5.117851 5.781990 5.980831 7.090039 45 C 6.035969 7.165387 7.349527 8.086746 8.425546 46 H 6.886314 7.585195 7.649270 8.318267 8.460588 47 H 5.597544 7.099776 7.422091 8.129452 8.689441 48 H 7.006037 8.133834 8.228159 9.104999 9.287224 49 H 4.086208 4.953944 6.008229 4.960050 6.922430 50 H 3.729632 4.942590 5.385488 5.921742 6.622178 6 7 8 9 10 6 C 0.000000 7 C 1.387659 0.000000 8 O 4.729502 5.510495 0.000000 9 Si 5.201835 5.907955 1.660647 0.000000 10 H 4.555432 4.779085 2.161123 2.693302 0.000000 11 C 4.446769 5.264870 2.518634 4.140465 3.369333 12 C 5.483328 5.713590 3.148597 4.447118 2.317026 13 C 4.156185 4.746448 2.912234 1.865653 3.180947 14 C 4.156637 4.947849 3.780248 2.830701 4.446392 15 C 3.961573 4.131457 3.662106 2.865583 3.021832 16 C 3.980742 4.604432 4.979374 4.137673 5.319836 17 C 3.767849 3.702836 4.884273 4.158156 4.193203 18 C 3.775834 3.970356 5.436220 4.664101 5.213299 19 H 4.758089 5.731842 3.848525 2.939469 4.990381 20 H 4.446828 4.422617 3.636170 2.998972 2.419128 21 H 4.484499 5.198764 5.779394 4.975331 6.321239 22 H 4.137444 3.691711 5.632661 5.007179 4.567450 23 H 4.152461 4.159133 6.471427 5.746510 6.160530 24 H 6.309583 6.562763 3.176310 4.282574 2.430554 25 H 5.464864 5.424209 3.886606 4.979273 2.446187 26 C 5.852416 6.524626 3.384165 5.031619 4.014370 27 C 5.999216 6.351908 3.947562 5.484583 3.712622 28 H 2.145332 1.082697 6.551576 6.852613 5.811818 29 H 3.857003 3.384021 4.317137 4.930094 2.519741 30 H 2.144337 3.384904 3.107551 3.899686 3.838303 31 H 6.368912 7.090984 4.332924 5.983717 5.072171 32 H 6.544967 7.264232 3.217107 4.760981 4.113954 33 H 5.701117 5.945755 4.609586 6.146027 4.200435 34 H 3.918958 4.694188 3.384101 4.908729 3.885647 35 H 4.611225 5.644024 2.460876 3.954970 3.924246 36 H 3.385751 2.146901 6.161448 6.543526 4.689008 37 H 1.082632 2.146015 5.352034 5.737862 5.479894 38 C 6.595807 7.021498 2.897791 1.865899 2.931986 39 C 7.211377 7.490812 4.157956 2.853259 3.858287 40 C 7.387084 7.784220 3.231644 2.841873 3.178951 41 C 8.430987 8.589197 5.294322 4.152808 4.752611 42 H 6.915977 7.190454 4.479557 2.979036 4.240351 43 C 8.581203 8.846058 4.599996 4.144292 4.217818 44 H 7.239984 7.728937 2.793191 2.955764 3.072206 45 C 9.050670 9.211992 5.474765 4.665955 4.903602 46 H 9.035937 9.112229 6.249430 4.998630 5.622388 47 H 9.285703 9.541310 5.179615 4.986658 4.804083 48 H 10.047656 10.138771 6.520446 5.748714 5.849134 49 H 6.007814 6.917484 2.485271 1.476974 4.097597 50 H 7.084603 7.383963 4.742491 6.221340 4.463379 11 12 13 14 15 11 C 0.000000 12 C 2.649955 0.000000 13 C 4.891247 5.291093 0.000000 14 C 5.493469 6.393330 1.396609 0.000000 15 C 5.366545 5.257033 1.398990 2.397336 0.000000 16 C 6.403796 7.286855 2.426474 1.389178 2.774258 17 C 6.287332 6.303842 2.424448 2.771303 1.386276 18 C 6.754973 7.244202 2.801358 2.401895 2.403506 19 H 5.547332 6.754640 2.151736 1.084985 3.385437 20 H 5.316791 4.680363 2.154432 3.385428 1.085057 21 H 7.067825 8.198609 3.404332 2.146521 3.857071 22 H 6.876313 6.587604 3.402789 3.854001 2.143390 23 H 7.626577 8.129807 3.884290 3.384425 3.384879 24 H 3.301412 1.096235 5.402564 6.593392 5.440102 25 H 3.485254 1.091485 5.542999 6.703680 5.226256 26 C 1.521211 2.434209 6.091326 6.830532 6.519350 27 C 2.434852 1.519467 6.403143 7.341389 6.516196 28 H 6.295331 6.763078 5.536326 5.581007 4.855885 29 H 4.334856 3.136285 4.606938 5.636939 3.820007 30 H 2.789498 4.558985 3.535661 3.585832 4.001804 31 H 2.187172 3.408350 7.002153 7.621896 7.472560 32 H 2.159661 2.735552 6.102546 6.882386 6.657922 33 H 2.745714 2.163150 6.808927 7.674600 6.800725 34 H 1.097165 3.106703 5.323086 5.816925 5.645160 35 H 1.091362 3.604749 4.758925 5.141801 5.490306 36 H 6.012092 5.474116 5.556221 6.177602 4.535319 37 H 5.048695 6.414921 4.607205 4.271739 4.590195 38 C 5.289253 4.662945 3.082989 4.264821 3.509033 39 C 6.559707 5.798624 3.411023 4.507941 3.565907 40 C 5.283743 4.259295 4.323687 5.526025 4.676456 41 C 7.596476 6.465413 4.767661 5.871385 4.742471 42 H 6.895869 6.384034 2.962994 3.880753 3.084919 43 C 6.522630 5.125879 5.458939 6.686092 5.626840 44 H 4.528060 3.615782 4.625123 5.771061 5.088616 45 C 7.581023 6.174975 5.641361 6.832220 5.654695 46 H 8.572591 7.429263 5.334106 6.336601 5.183863 47 H 6.819051 5.249089 6.407397 7.641051 6.574140 48 H 8.548138 6.975360 6.682638 7.867689 6.616333 49 H 4.739799 5.554075 2.712641 3.044018 4.000859 50 H 3.413967 2.178999 7.289704 8.286599 7.394949 16 17 18 19 20 16 C 0.000000 17 C 2.403735 0.000000 18 C 1.386806 1.389525 0.000000 19 H 2.138786 3.856224 3.379753 0.000000 20 H 3.859244 2.137105 3.381925 4.289714 0.000000 21 H 1.082821 3.386500 2.145812 2.459127 4.942063 22 H 3.385267 1.082714 2.147057 4.938918 2.456859 23 H 2.144707 2.146817 1.082950 4.273136 4.273922 24 H 7.603474 6.619593 7.612050 6.904130 4.775901 25 H 7.450987 6.145064 7.202386 7.214795 4.525884 26 C 7.821440 7.543119 8.138426 6.851193 6.281924 27 C 8.237788 7.502329 8.305957 7.567612 6.063318 28 H 4.990103 4.154355 4.231125 6.380886 5.209746 29 H 5.975999 4.292205 5.384109 6.422735 3.237266 30 H 4.084013 4.446782 4.482524 3.786645 4.467178 31 H 8.571928 8.431491 8.938878 7.569304 7.294481 32 H 8.005256 7.805904 8.415083 6.809456 6.394789 33 H 8.425353 7.627835 8.399490 7.966839 6.386359 34 H 6.528998 6.367859 6.776368 5.953527 5.645945 35 H 6.116495 6.405804 6.682834 4.996822 5.618048 36 H 5.949422 4.207174 5.011001 7.096786 4.342108 37 H 3.910812 4.250030 3.892721 4.738096 5.240853 38 C 5.430462 4.856164 5.673783 4.514272 3.142091 39 C 5.475954 4.729229 5.570173 4.880626 3.198287 40 C 6.726401 6.043571 6.945355 5.703433 4.125927 41 C 6.770855 5.817699 6.749617 6.248962 4.199339 42 H 4.697824 4.065326 4.777664 4.331114 2.976613 43 C 7.818515 6.930547 7.924704 6.911483 4.943861 44 H 7.024258 6.470172 7.321762 5.856080 4.585616 45 C 7.837966 6.833267 7.839760 7.144137 4.974959 46 H 7.085932 6.076791 6.973881 6.763394 4.691940 47 H 8.800499 7.887505 8.908721 7.828288 5.843978 48 H 8.831102 7.734693 8.773707 8.191613 5.890517 49 H 4.428454 5.132578 5.305876 2.614209 4.347014 50 H 9.233703 8.433439 9.296172 8.487818 6.854070 21 22 23 24 25 21 H 0.000000 22 H 4.281603 0.000000 23 H 2.472952 2.473374 0.000000 24 H 8.543894 6.932750 8.556950 0.000000 25 H 8.409124 6.249800 8.012436 1.749264 0.000000 26 C 8.522927 8.061401 9.034983 2.891351 3.400785 27 C 9.053144 7.829481 9.161923 2.173671 2.219675 28 H 5.444137 3.995013 4.137805 7.619443 6.417555 29 H 6.939422 4.162466 6.012224 3.819081 2.444050 30 H 4.596383 5.157316 5.213925 5.254828 4.964440 31 H 9.194701 8.957700 9.795981 3.896675 4.283463 32 H 8.715602 8.385961 9.377576 2.768379 3.807322 33 H 9.210671 7.872617 9.166365 3.056907 2.454224 34 H 7.142707 6.874865 7.539823 3.983314 3.697556 35 H 6.665041 7.130346 7.571005 4.083898 4.486193 36 H 6.738035 3.718740 5.199236 6.256695 4.803218 37 H 4.152890 4.702994 4.117921 7.227896 6.479263 38 C 6.351599 5.463980 6.721629 4.126423 5.038197 39 C 6.393176 5.229487 6.538993 5.274908 5.992453 40 C 7.649398 6.558846 7.991924 3.454088 4.708602 41 C 7.687605 6.147377 7.656842 5.788534 6.568866 42 H 5.578306 4.614341 5.700573 6.006811 6.534107 43 C 8.761844 7.313936 8.932002 4.191688 5.419617 44 H 7.914471 7.024746 8.382192 2.768096 4.259847 45 C 8.778832 7.132854 8.783961 5.327422 6.315441 46 H 7.965995 6.314349 7.790750 6.789261 7.449129 47 H 9.743994 8.237706 9.919303 4.209428 5.564742 48 H 9.771052 7.949733 9.680883 6.079742 7.048209 49 H 5.016405 6.097391 6.356351 5.343945 6.236843 50 H 10.068599 8.726799 10.169179 2.418007 2.741680 26 27 28 29 30 26 C 0.000000 27 C 1.532946 0.000000 28 H 7.557142 7.371250 0.000000 29 H 5.012679 4.224357 4.277342 0.000000 30 H 4.308289 4.908527 4.278886 4.281628 0.000000 31 H 1.090797 2.185282 8.073013 5.857108 4.824277 32 H 1.091330 2.154101 8.322689 5.574907 4.839129 33 H 2.164111 1.098597 6.898300 4.072792 4.897348 34 H 2.136534 2.725182 5.664520 4.200090 2.587780 35 H 2.196771 3.421634 6.636423 5.155596 2.621409 36 H 6.950572 6.303626 2.473256 2.466391 4.941481 37 H 6.504710 6.826599 2.473067 4.938995 2.466640 38 C 5.801226 5.916161 7.959169 5.268385 5.545702 39 C 7.141109 7.150190 8.324934 5.857115 6.460693 40 C 5.418290 5.422304 8.780559 5.553613 6.201851 41 C 7.986975 7.841069 9.408164 6.616865 7.744896 42 H 7.669122 7.738915 7.936342 6.013537 6.342130 43 C 6.487645 6.300473 9.813801 6.348570 7.528773 44 H 4.482828 4.586690 8.771999 5.477401 5.859858 45 C 7.703478 7.467991 10.101239 6.840343 8.213914 46 H 9.021993 8.841046 9.852613 7.277831 8.515999 47 H 6.538778 6.274993 10.535270 6.840486 8.164631 48 H 8.571426 8.245567 11.008001 7.637659 9.266034 49 H 5.599110 6.361952 7.815092 6.321504 4.439824 50 H 2.190463 1.096732 8.392499 5.021713 5.986060 31 32 33 34 35 31 H 0.000000 32 H 1.755582 0.000000 33 H 2.476423 3.056953 0.000000 34 H 2.456227 3.047278 2.578197 0.000000 35 H 2.628634 2.497070 3.787785 1.772978 0.000000 36 H 7.622201 7.670772 5.859946 5.533696 6.680789 37 H 6.920832 7.182124 6.523247 4.496390 5.017803 38 C 6.842826 5.361532 6.706190 6.130173 5.339286 39 C 8.195531 6.742192 7.881850 7.323397 6.616499 40 C 6.447561 4.823221 6.338528 6.215436 5.451757 41 C 9.052395 7.516425 8.616929 8.387540 7.739141 42 H 8.705964 7.360829 8.383720 7.570911 6.881087 43 C 7.501562 5.851388 7.227714 7.436298 6.766780 44 H 5.476130 3.802767 5.571483 5.520219 4.708840 45 C 8.746668 7.133771 8.325507 8.437629 7.804431 46 H 10.093075 8.581441 9.576188 9.320899 8.708046 47 H 7.493946 5.831534 7.246902 7.751651 7.121841 48 H 9.600631 7.978066 9.105466 9.401141 8.811093 49 H 6.413929 5.182999 7.073522 5.564790 4.224705 50 H 2.593678 2.465956 1.771800 3.759959 4.306177 36 37 38 39 40 36 H 0.000000 37 H 4.281531 0.000000 38 C 7.139225 7.276415 0.000000 39 C 7.471540 7.867012 1.396491 0.000000 40 C 7.715364 8.142330 1.397125 2.396963 0.000000 41 C 8.303484 9.143785 2.423926 1.388590 2.771792 42 H 7.309793 7.482334 2.152774 1.084939 3.385255 43 C 8.523487 9.381311 2.424200 2.773049 1.387199 44 H 7.752490 7.991109 2.151490 3.384086 1.085089 45 C 8.796237 9.832968 2.800600 2.403752 2.402882 46 H 8.759981 9.720287 3.402219 2.145709 3.854593 47 H 9.130128 10.116646 3.402999 3.855904 2.145381 48 H 9.579272 10.853157 3.883408 3.385868 3.384580 49 H 7.824358 6.329323 2.764744 3.603663 3.599814 50 H 7.169836 7.921515 6.416691 7.644561 5.703409 41 42 43 44 45 41 C 0.000000 42 H 2.138753 0.000000 43 C 2.403069 3.857899 0.000000 44 H 3.856837 4.288240 2.138799 0.000000 45 C 1.387625 3.381527 1.388769 3.381964 0.000000 46 H 1.082807 2.458909 3.385166 4.939638 2.145366 47 H 3.384839 4.940750 1.082858 2.460776 2.146133 48 H 2.145796 4.274448 2.146179 4.274712 1.082809 49 H 4.842469 3.634378 4.838889 3.621749 5.354702 50 H 8.182795 8.340327 6.401275 4.819002 7.630680 46 47 48 49 50 46 H 0.000000 47 H 4.280242 0.000000 48 H 2.472603 2.472302 0.000000 49 H 5.631396 5.626182 6.404249 0.000000 50 H 9.195799 6.188722 8.307100 7.058011 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2373720 0.1891392 0.1290242 Leave Link 202 at Mon May 2 00:47:42 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.4961447510 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= 50 NActive= 50 NUniq= 50 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= -0.0044363655 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.4917083855 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3789 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 232 GePol: Fraction of low-weight points (<1% of avg) = 6.12% GePol: Cavity surface area = 409.344 Ang**2 GePol: Cavity volume = 527.415 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095910406 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.4821173448 Hartrees. Leave Link 301 at Mon May 2 00:47:42 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62609 LenP2D= 133661. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.96D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1045 1045 1045 1045 1045 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 00:47:47 2016, MaxMem= 1073741824 cpu: 19.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 00:47:47 2016, MaxMem= 1073741824 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000233 0.000066 -0.000120 Rot= 1.000000 0.000006 0.000016 -0.000046 Ang= 0.01 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= -1558.85906103492 Leave Link 401 at Mon May 2 00:48:13 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43069563. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 9.03D-15 for 2587 2337. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-14 for 1629 1496. E= -1559.44571980064 DIIS: error= 6.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44571980064 IErMin= 1 ErrMin= 6.57D-04 ErrMax= 6.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-04 BMatP= 3.96D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.669 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=1.97D-03 OVMax= 4.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.44D-05 CP: 1.00D+00 E= -1559.44622607819 Delta-E= -0.000506277554 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44622607819 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 3.96D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.445D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.445D-01 0.104D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=7.23D-04 DE=-5.06D-04 OVMax= 1.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.77D-06 CP: 1.00D+00 1.10D+00 E= -1559.44624674292 Delta-E= -0.000020664726 Rises=F Damp=F DIIS: error= 8.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44624674292 IErMin= 3 ErrMin= 8.09D-05 ErrMax= 8.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-01 0.462D+00 0.599D+00 Coeff: -0.611D-01 0.462D+00 0.599D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=3.72D-04 DE=-2.07D-05 OVMax= 7.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 1.13D+00 8.20D-01 E= -1559.44625693095 Delta-E= -0.000010188036 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44625693095 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-02-0.257D-01 0.761D-01 0.954D+00 Coeff: -0.441D-02-0.257D-01 0.761D-01 0.954D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=5.75D-05 DE=-1.02D-05 OVMax= 1.39D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.21D-07 CP: 1.00D+00 1.14D+00 9.12D-01 1.10D+00 E= -1559.44625718597 Delta-E= -0.000000255017 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44625718597 IErMin= 5 ErrMin= 6.34D-06 ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.932D-03-0.356D-01 0.596D-02 0.445D+00 0.583D+00 Coeff: 0.932D-03-0.356D-01 0.596D-02 0.445D+00 0.583D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=1.85D-05 DE=-2.55D-07 OVMax= 6.90D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.85D-07 CP: 1.00D+00 1.14D+00 9.14D-01 1.16D+00 8.49D-01 E= -1559.44625723896 Delta-E= -0.000000052989 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44625723896 IErMin= 6 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-09 BMatP= 5.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.136D-01-0.786D-02 0.773D-01 0.279D+00 0.664D+00 Coeff: 0.105D-02-0.136D-01-0.786D-02 0.773D-01 0.279D+00 0.664D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=5.93D-06 DE=-5.30D-08 OVMax= 2.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.46D-08 CP: 1.00D+00 1.14D+00 9.22D-01 1.18D+00 9.19D-01 CP: 8.38D-01 E= -1559.44625724584 Delta-E= -0.000000006878 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44625724584 IErMin= 7 ErrMin= 5.57D-07 ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 6.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.192D-02-0.344D-02-0.965D-02 0.524D-01 0.242D+00 Coeff-Com: 0.720D+00 Coeff: 0.297D-03-0.192D-02-0.344D-02-0.965D-02 0.524D-01 0.242D+00 Coeff: 0.720D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=2.17D-06 DE=-6.88D-09 OVMax= 4.90D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.11D-08 CP: 1.00D+00 1.14D+00 9.23D-01 1.18D+00 9.43D-01 CP: 9.07D-01 8.15D-01 E= -1559.44625724637 Delta-E= -0.000000000529 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44625724637 IErMin= 8 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-11 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-05 0.113D-02-0.585D-03-0.166D-01-0.161D-01 0.206D-01 Coeff-Com: 0.351D+00 0.661D+00 Coeff: -0.971D-05 0.113D-02-0.585D-03-0.166D-01-0.161D-01 0.206D-01 Coeff: 0.351D+00 0.661D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=7.19D-07 DE=-5.29D-10 OVMax= 1.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.34D-09 CP: 1.00D+00 1.14D+00 9.24D-01 1.18D+00 9.49D-01 CP: 9.18D-01 9.05D-01 8.18D-01 E= -1559.44625724648 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 8.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44625724648 IErMin= 9 ErrMin= 8.55D-08 ErrMax= 8.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-12 BMatP= 7.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-04 0.651D-03 0.493D-05-0.635D-02-0.111D-01-0.105D-01 Coeff-Com: 0.925D-01 0.281D+00 0.654D+00 Coeff: -0.284D-04 0.651D-03 0.493D-05-0.635D-02-0.111D-01-0.105D-01 Coeff: 0.925D-01 0.281D+00 0.654D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.89D-09 MaxDP=1.61D-07 DE=-1.11D-10 OVMax= 7.24D-07 Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -1559.44625725 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0037 KE= 1.553631092401D+03 PE=-8.766983554600D+03 EE= 3.099424087607D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.02 (included in total energy above) Leave Link 502 at Mon May 2 02:08:26 2016, MaxMem= 1073741824 cpu: 19232.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 02:08:26 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.47660076D+02 Leave Link 801 at Mon May 2 02:08:26 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 02:08:26 2016, MaxMem= 1073741824 cpu: 0.2 (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 Mon May 2 02:08:27 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 02:08:27 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 02:08:27 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62609 LenP2D= 133661. 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 = 263 Leave Link 701 at Mon May 2 02:09:25 2016, MaxMem= 1073741824 cpu: 234.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 02:09:25 2016, MaxMem= 1073741824 cpu: 0.2 (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 Mon May 2 02:29:48 2016, MaxMem= 1073741824 cpu: 4885.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.68859899D-01-1.72075416D-01 6.42593207D-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 0.000616332 -0.000505913 -0.000059160 2 6 0.000039725 -0.000010037 -0.000002832 3 6 -0.000042888 -0.000220278 0.000107877 4 6 0.000215992 -0.000000374 0.000102479 5 6 -0.000062160 -0.000171854 0.000105759 6 6 0.000203098 0.000028508 0.000118070 7 6 0.000096334 -0.000081394 0.000185191 8 8 -0.000086551 0.000112468 -0.000015521 9 14 -0.000142998 0.000112049 0.000099325 10 1 0.000008946 -0.000161728 0.000189953 11 6 0.002453383 -0.001396494 -0.001404036 12 6 -0.000547860 0.000895545 0.000030074 13 6 -0.000029599 0.000042322 -0.000054930 14 6 0.000023048 0.000157842 -0.000103220 15 6 -0.000063736 -0.000052479 -0.000040656 16 6 0.000059407 0.000160519 -0.000176099 17 6 -0.000021902 -0.000064149 -0.000121917 18 6 0.000029518 0.000054274 -0.000167847 19 1 -0.000000879 -0.000052328 0.000014831 20 1 0.000019201 0.000029924 -0.000005178 21 1 -0.000005582 -0.000047641 0.000045542 22 1 0.000011302 0.000028891 0.000036982 23 1 -0.000004731 -0.000016355 0.000057153 24 1 0.000486564 0.000163203 0.000186850 25 1 0.000038595 -0.000132637 -0.000112416 26 6 0.001821403 0.000684562 0.001123271 27 6 -0.000229198 0.003271541 0.001003253 28 1 0.000012431 0.000031737 -0.000022841 29 1 -0.000016596 0.000062915 0.000037783 30 1 -0.000065776 -0.000036670 -0.000084005 31 1 0.000340328 0.000139939 0.000000762 32 1 -0.002328274 -0.000302389 -0.001130660 33 1 -0.003341040 -0.000865340 -0.001399450 34 1 -0.001716391 -0.000127396 -0.000652847 35 1 -0.000201079 0.000988529 0.002192430 36 1 0.000029195 0.000042854 0.000041595 37 1 -0.000051557 -0.000024590 -0.000032377 38 6 -0.000002819 0.000060992 0.000031021 39 6 -0.000024381 0.000049547 -0.000013117 40 6 0.000023045 0.000060846 0.000113295 41 6 -0.000013850 0.000028905 0.000001114 42 1 0.000027283 -0.000003063 -0.000002561 43 6 0.000024301 0.000050527 0.000131792 44 1 -0.000010410 -0.000002377 -0.000044843 45 6 0.000006632 0.000018227 0.000075621 46 1 0.000020515 -0.000004524 -0.000007560 47 1 -0.000008491 -0.000011615 -0.000052062 48 1 0.000004576 -0.000008517 -0.000035526 49 1 0.000024719 -0.000030332 -0.000016740 50 1 0.002382874 -0.002946190 -0.000273621 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341040 RMS 0.000702041 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 02:29:48 2016, MaxMem= 1073741824 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 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 0.461396 1.633508 -0.093682 2 6 1.939315 0.702019 0.450527 3 6 2.177773 0.484166 1.803012 4 6 2.765899 0.101068 -0.492548 5 6 3.253791 -0.289825 2.210604 6 6 3.814533 -0.713610 -0.088143 7 6 4.067457 -0.898410 1.263699 8 8 -0.437460 0.958635 -1.309754 9 14 -1.238949 -0.495774 -1.302208 10 1 -0.355075 0.864499 0.847746 11 6 1.335997 2.745733 -1.377932 12 6 0.047429 3.145632 0.902844 13 6 -0.120475 -1.880236 -0.742795 14 6 0.521398 -2.677879 -1.692679 15 6 0.169928 -2.101679 0.607687 16 6 1.430636 -3.657031 -1.312730 17 6 1.082054 -3.072079 0.992538 18 6 1.715255 -3.849820 0.030794 19 1 0.312662 -2.531625 -2.747303 20 1 -0.313137 -1.497520 1.368600 21 1 1.918466 -4.264486 -2.064741 22 1 1.304443 -3.219836 2.041815 23 1 2.430152 -4.606063 0.330461 24 1 -1.046974 3.194446 0.862476 25 1 0.304868 2.948753 1.945102 26 6 0.732770 4.132589 -1.214134 27 6 0.679957 4.387074 0.296618 28 1 4.892235 -1.524280 1.580336 29 1 1.507736 0.907224 2.543977 30 1 2.579819 0.254802 -1.549593 31 1 1.303790 4.903647 -1.733022 32 1 -0.280977 4.157162 -1.617513 33 1 1.699548 4.524376 0.681973 34 1 2.396250 2.796673 -1.100372 35 1 1.268192 2.360442 -2.396767 36 1 3.445634 -0.436746 3.266044 37 1 4.435636 -1.201402 -0.828673 38 6 -2.771389 -0.387628 -0.243194 39 6 -3.338520 -1.526964 0.331664 40 6 -3.407202 0.839876 -0.040876 41 6 -4.502503 -1.444222 1.084312 42 1 -2.862561 -2.492727 0.198033 43 6 -4.570160 0.928569 0.710112 44 1 -2.985811 1.740539 -0.475217 45 6 -5.119197 -0.215709 1.273908 46 1 -4.926601 -2.337561 1.525398 47 1 -5.048725 1.888590 0.858157 48 1 -6.025816 -0.148473 1.862124 49 1 -1.587468 -0.736441 -2.717152 50 1 0.109653 5.292680 0.536307 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34071 NET REACTION COORDINATE UP TO THIS POINT = 5.01921 # 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 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon May 2 02:29:49 2016, MaxMem= 1073741824 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 0.465716 1.631008 -0.091437 2 6 0 1.944657 0.699993 0.453586 3 6 0 2.177290 0.476184 1.806593 4 6 0 2.775098 0.102104 -0.488392 5 6 0 3.252854 -0.297547 2.215846 6 6 0 3.822634 -0.713568 -0.082378 7 6 0 4.071113 -0.901956 1.269877 8 8 0 -0.437463 0.961601 -1.306046 9 14 0 -1.239836 -0.492644 -1.300636 10 1 0 -0.344237 0.856545 0.853838 11 6 0 1.342574 2.741236 -1.376008 12 6 0 0.037089 3.147388 0.897842 13 6 0 -0.121315 -1.878002 -0.744186 14 6 0 0.522133 -2.671748 -1.696334 15 6 0 0.168172 -2.103522 0.605874 16 6 0 1.431966 -3.651308 -1.318948 17 6 0 1.080889 -3.074432 0.988178 18 6 0 1.715557 -3.848389 0.024265 19 1 0 0.314569 -2.521317 -2.750726 20 1 0 -0.316125 -1.502274 1.368329 21 1 0 1.921438 -4.255057 -2.072978 22 1 0 1.302450 -3.225738 2.037162 23 1 0 2.431000 -4.604970 0.321766 24 1 0 -1.058362 3.183042 0.867291 25 1 0 0.308487 2.956020 1.938513 26 6 0 0.724056 4.126204 -1.226032 27 6 0 0.659848 4.388701 0.281880 28 1 0 4.895713 -1.527561 1.587844 29 1 0 1.502005 0.893643 2.546703 30 1 0 2.593926 0.258890 -1.546028 31 1 0 1.293558 4.895143 -1.747472 32 1 0 -0.290283 4.131865 -1.645530 33 1 0 1.671228 4.516669 0.658414 34 1 0 2.397442 2.800532 -1.099649 35 1 0 1.274217 2.352474 -2.386832 36 1 0 3.440152 -0.448785 3.271833 37 1 0 4.447394 -1.198583 -0.821861 38 6 0 -2.771511 -0.384401 -0.241230 39 6 0 -3.339115 -1.524363 0.331793 40 6 0 -3.406263 0.843286 -0.036503 41 6 0 -4.502739 -1.442229 1.084983 42 1 0 -2.863657 -2.490068 0.196083 43 6 0 -4.568857 0.931358 0.715151 44 1 0 -2.984601 1.744622 -0.469295 45 6 0 -5.118481 -0.213611 1.277022 46 1 0 -4.927257 -2.336073 1.524565 47 1 0 -5.046569 1.891510 0.865444 48 1 0 -6.024738 -0.146693 1.865822 49 1 0 -1.588738 -0.729234 -2.716199 50 1 0 0.103391 5.287959 0.523653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830603 0.000000 3 C 2.804572 1.390984 0.000000 4 C 2.797922 1.390837 2.400889 0.000000 5 C 4.100124 2.410814 1.386717 2.775044 0.000000 6 C 4.094633 2.410853 2.773244 1.388344 2.404071 7 C 4.611722 2.784671 2.402894 2.404018 1.389142 8 O 1.655027 2.973086 4.094031 3.424594 5.254295 9 Si 2.980095 3.826314 4.719137 4.139222 5.708588 10 H 1.466070 2.328893 2.722225 3.478651 4.015725 11 C 1.910918 2.806526 3.994516 3.131294 5.077872 12 C 1.860592 3.134633 3.541415 4.323436 4.893451 13 C 3.617159 3.514109 4.163202 3.517877 4.758639 14 C 4.592666 4.244333 4.991945 3.772164 5.329053 15 C 3.810707 3.322467 3.483269 3.585842 3.920308 16 C 5.508474 4.726367 5.230746 4.072091 5.201741 17 C 4.866742 3.908730 3.805098 3.891141 3.733054 18 C 5.621324 4.574340 4.700194 4.122115 4.446885 19 H 4.933201 4.827177 5.764018 4.249081 6.184295 20 H 3.543960 3.286011 3.213018 3.946783 3.860992 21 H 6.378981 5.562067 6.123820 4.714287 5.985696 22 H 5.368337 4.281531 3.810870 4.429632 3.522826 23 H 6.551374 5.328840 5.299736 4.788663 4.776701 24 H 2.377137 3.918521 4.321899 5.101517 5.702603 25 H 2.429213 3.157802 3.107959 4.485407 4.396806 26 C 2.753189 4.006233 4.962998 4.576491 6.149058 27 C 2.789609 3.909831 4.464881 4.841747 5.694279 28 H 5.693981 3.867464 3.384180 3.385790 2.146231 29 H 2.928717 2.148157 1.085377 3.385129 2.143332 30 H 2.920244 2.148157 3.385391 1.084435 3.859469 31 H 3.752645 4.782036 5.739299 5.172375 6.819879 32 H 3.039905 4.602064 5.600900 5.193699 6.861759 33 H 3.215987 3.831935 4.230831 4.692768 5.301302 34 H 2.473023 2.651380 3.727909 2.792450 4.617610 35 H 2.538311 3.353827 4.681967 3.304676 5.667650 36 H 4.948172 3.390976 2.144136 3.858117 1.083081 37 H 4.939016 3.390436 3.855774 2.144660 3.386216 38 C 3.816274 4.888856 5.424464 5.573387 6.506745 39 C 4.961071 5.734182 6.050450 6.379788 6.964825 40 C 3.951676 5.375227 5.891335 6.242017 7.121686 41 C 5.959387 6.823247 6.987404 7.604432 7.920755 42 H 5.305720 5.776044 6.066592 6.243670 6.804285 43 C 5.146553 6.522867 6.849008 7.487980 8.058625 44 H 3.472805 5.122552 5.782190 5.989354 7.091282 45 C 6.038092 7.169424 7.347417 8.094748 8.424232 46 H 6.887187 7.588669 7.646104 8.326042 8.458586 47 H 5.600783 7.103983 7.421122 8.137157 8.688842 48 H 7.008358 8.137724 8.225858 9.112702 9.285418 49 H 4.084226 4.957329 6.007632 4.969639 6.924769 50 H 3.725977 4.944148 5.394457 5.920756 6.631780 6 7 8 9 10 6 C 0.000000 7 C 1.387742 0.000000 8 O 4.738352 5.516837 0.000000 9 Si 5.211676 5.914496 1.660921 0.000000 10 H 4.550227 4.770820 2.164447 2.695213 0.000000 11 C 4.445204 5.264834 2.518041 4.139143 3.371885 12 C 5.495286 5.727910 3.140062 4.440009 2.322781 13 C 4.165169 4.752428 2.911869 1.865461 3.175079 14 C 4.163247 4.952356 3.778144 2.830125 4.438786 15 C 3.969982 4.137344 3.662951 2.865693 3.014306 16 C 3.984308 4.607174 4.977334 4.137151 5.310050 17 C 3.773187 3.706811 4.884508 4.158133 4.183493 18 C 3.778658 3.972614 5.435184 4.663769 5.202628 19 H 4.763880 5.735783 3.844915 2.938444 4.983659 20 H 4.456000 4.429214 3.638363 2.999329 2.414439 21 H 4.485441 5.199911 5.776342 4.974527 6.310944 22 H 4.141833 3.695157 5.633662 5.007387 4.558164 23 H 4.152468 4.159471 6.470283 5.746169 6.149242 24 H 6.317401 6.569688 3.169181 4.271242 2.433669 25 H 5.468007 5.430323 3.880891 4.978220 2.451604 26 C 5.859396 6.535652 3.371980 5.019582 4.019675 27 C 6.014070 6.372120 3.933270 5.471808 3.716376 28 H 2.145630 1.082797 6.558453 6.859981 5.803430 29 H 3.857527 3.384491 4.313911 4.923566 2.505150 30 H 2.144217 3.385110 3.121012 3.914429 3.840488 31 H 6.373884 7.101096 4.320190 5.970426 5.075378 32 H 6.545055 7.270539 3.191784 4.733570 4.120373 33 H 5.703743 5.957754 4.576482 6.115994 4.182917 34 H 3.926182 4.703642 3.385404 4.910723 3.887416 35 H 4.604948 5.637860 2.456110 3.949048 3.919074 36 H 3.386316 2.147395 6.162960 6.543065 4.676771 37 H 1.082775 2.145914 5.363084 5.750841 5.476427 38 C 6.604266 7.026579 2.897125 1.865499 2.937819 39 C 7.219389 7.495257 4.157176 2.852410 3.861418 40 C 7.394785 7.788688 3.231023 2.841856 3.188870 41 C 8.438336 8.592848 5.293571 4.152039 4.757198 42 H 6.923870 7.194871 4.478485 2.977695 4.240276 43 C 8.588303 8.849737 4.599409 4.144099 4.227558 44 H 7.247817 7.733835 2.793060 2.956466 3.083973 45 C 9.057674 9.215341 5.474056 4.665412 4.910981 46 H 9.042975 9.115494 6.248621 4.997706 5.625545 47 H 9.292339 9.544588 5.179185 4.986713 4.814896 48 H 10.054232 10.141587 6.519717 5.748168 5.856509 49 H 6.018322 6.924778 2.484530 1.476998 4.099835 50 H 7.086492 7.390177 4.728393 6.208676 4.466187 11 12 13 14 15 11 C 0.000000 12 C 2.653233 0.000000 13 C 4.886669 5.289225 0.000000 14 C 5.484170 6.389629 1.396654 0.000000 15 C 5.364583 5.260654 1.399044 2.397567 0.000000 16 C 6.393423 7.285747 2.426447 1.389156 2.774483 17 C 6.283299 6.309416 2.424422 2.771455 1.386318 18 C 6.747076 7.247158 2.801257 2.401917 2.403587 19 H 5.535441 6.747093 2.151755 1.085106 3.385668 20 H 5.318839 4.686735 2.154494 3.385632 1.085072 21 H 7.054713 8.195898 3.404249 2.146342 3.857368 22 H 6.874308 6.596660 3.402851 3.854192 2.143488 23 H 7.617995 8.133986 3.884188 3.384354 3.385018 24 H 3.315430 1.096457 5.393430 6.583973 5.433275 25 H 3.478723 1.092372 5.545212 6.702949 5.233983 26 C 1.524203 2.437385 6.082543 6.817192 6.517236 27 C 2.434923 1.519241 6.398015 7.333637 6.518870 28 H 6.295383 6.777720 5.543622 5.587771 4.862678 29 H 4.338972 3.153425 4.598602 5.628101 3.811683 30 H 2.785109 4.566546 3.547082 3.592151 4.011976 31 H 2.186253 3.410432 6.991705 7.606283 7.469005 32 H 2.161646 2.746836 6.079431 6.852134 6.645227 33 H 2.720119 2.145383 6.787659 7.651051 6.788878 34 H 1.092079 3.111518 5.325333 5.815381 5.650504 35 H 1.085161 3.598813 4.747918 5.126911 5.480467 36 H 6.014856 5.490823 5.554739 6.175685 4.533359 37 H 5.046698 6.426169 4.619605 4.282825 4.600987 38 C 5.289898 4.653950 3.083399 4.265838 3.509230 39 C 6.559736 5.791755 3.411310 4.509882 3.565334 40 C 5.286581 4.247183 4.324016 5.526554 4.676848 41 C 7.597733 6.458301 4.767876 5.873396 4.741758 42 H 6.894229 6.378692 2.962967 3.883018 3.083721 43 C 6.526379 5.114577 5.459194 6.686988 5.626889 44 H 4.532087 3.601031 4.625731 5.771233 5.089615 45 C 7.583860 6.166036 5.641556 6.833726 5.654282 46 H 8.573399 7.423332 5.334243 6.338985 5.182806 47 H 6.824024 5.236589 6.407673 7.641759 6.574282 48 H 8.551426 6.966614 6.682813 7.869332 6.615798 49 H 4.736335 5.543718 2.713270 3.044546 4.001445 50 H 3.410291 2.174041 7.280722 8.274093 7.392222 16 17 18 19 20 16 C 0.000000 17 C 2.403928 0.000000 18 C 1.386898 1.389582 0.000000 19 H 2.139029 3.856499 3.380010 0.000000 20 H 3.859485 2.137252 3.382084 4.289853 0.000000 21 H 1.082893 3.386896 2.146204 2.459111 4.942378 22 H 3.385463 1.082752 2.147116 4.939230 2.457122 23 H 2.144641 2.146962 1.082950 4.273301 4.274191 24 H 7.595374 6.614151 7.605678 6.893091 4.770130 25 H 7.451848 6.153543 7.207230 7.210424 4.537801 26 C 7.810215 7.541831 8.132678 6.832416 6.284302 27 C 8.234109 7.508294 8.308462 7.554089 6.069306 28 H 4.995726 4.159963 4.236085 6.387302 5.216520 29 H 5.966971 4.283919 5.375423 6.413635 3.230260 30 H 4.085506 4.452248 4.484093 3.791611 4.479238 31 H 8.558306 8.428709 8.931208 7.547768 7.295631 32 H 7.978131 7.794052 8.396194 6.771420 6.389643 33 H 8.407321 7.621159 8.389178 7.937002 6.378184 34 H 6.527363 6.372404 6.777632 5.948655 5.654070 35 H 6.100054 6.393698 6.667749 4.980681 5.611551 36 H 5.946784 4.204192 5.007817 7.094778 4.340828 37 H 3.918643 4.257747 3.898761 4.748725 5.251693 38 C 5.431701 4.856820 5.674811 4.515293 3.141535 39 C 5.478326 4.729693 5.571838 4.883160 3.195835 40 C 6.727146 6.044255 6.946117 5.703696 4.126034 41 C 6.773451 5.818107 6.751439 6.251685 4.196621 42 H 4.700657 4.065506 4.779514 4.334257 2.973183 43 C 7.819735 6.931128 7.925728 6.912389 4.943170 44 H 7.024531 6.471146 7.322354 5.855569 4.586934 45 C 7.839973 6.833734 7.841243 7.146069 4.973089 46 H 7.089086 6.077064 6.976029 6.766770 4.688515 47 H 8.801467 7.888054 8.909566 7.828891 5.843609 48 H 8.833319 7.735106 8.775309 8.193789 5.888409 49 H 4.428936 5.133154 5.306377 2.614447 4.347471 50 H 9.223382 8.432133 9.290927 8.470593 6.855417 21 22 23 24 25 21 H 0.000000 22 H 4.282043 0.000000 23 H 2.473235 2.473558 0.000000 24 H 8.535204 6.929249 8.551396 0.000000 25 H 8.407931 6.261934 8.017948 1.751380 0.000000 26 C 8.508618 8.064368 9.030101 2.906643 3.399466 27 C 9.047183 7.840512 9.166497 2.179120 2.218211 28 H 5.448593 3.999654 4.141039 7.626270 6.424026 29 H 6.930115 4.155569 6.004008 3.823251 2.459223 30 H 4.594087 5.162344 5.212708 5.264407 4.963846 31 H 9.177491 8.959477 9.789160 3.911496 4.279842 32 H 8.684175 8.380533 9.359910 2.793650 3.819228 33 H 9.190554 7.872852 9.159414 3.045136 2.435435 34 H 7.138298 6.881462 7.540756 3.994715 3.690303 35 H 6.646568 7.119619 7.555175 4.089020 4.472752 36 H 6.735073 3.715595 5.195686 6.261679 4.814329 37 H 4.157858 4.708933 4.120339 7.236383 6.481585 38 C 6.353034 5.464561 6.722818 4.109787 5.039452 39 C 6.396330 5.229444 6.540984 5.258161 5.996698 40 C 7.650145 6.559651 7.992839 3.435687 4.707834 41 C 7.691214 6.147175 7.659123 5.770984 6.574269 42 H 5.582200 4.613809 5.702806 5.991142 6.538993 43 C 8.763361 7.314465 8.933290 4.173344 5.420733 44 H 7.914365 7.026067 8.382830 2.750620 4.255521 45 C 8.781586 7.132957 8.785853 5.309397 6.319503 46 H 7.970536 6.313756 7.793496 6.772074 7.455912 47 H 9.745139 8.238276 9.920377 4.192118 5.564287 48 H 9.774176 7.949689 9.682967 6.062103 7.052791 49 H 5.016622 6.098027 6.356796 5.331848 6.232728 50 H 10.055692 8.729919 10.165066 2.428669 2.735294 26 27 28 29 30 26 C 0.000000 27 C 1.531935 0.000000 28 H 7.568731 7.392580 0.000000 29 H 5.028736 4.249009 4.277721 0.000000 30 H 4.307544 4.912967 4.279110 4.283182 0.000000 31 H 1.089724 2.185485 8.083995 5.873277 4.819375 32 H 1.097677 2.164169 8.329368 5.592244 4.829959 33 H 2.144932 1.086758 6.913310 4.089081 4.882583 34 H 2.138598 2.729493 5.674184 4.211165 2.588012 35 H 2.190035 3.412579 6.630834 5.149742 2.613748 36 H 6.966957 6.330180 2.473507 2.466646 4.942539 37 H 6.509990 6.839700 2.473034 4.939631 2.466575 38 C 5.790888 5.901726 7.964839 5.260124 5.559158 39 C 7.131977 7.138524 8.330070 5.847138 6.473576 40 C 5.408518 5.404128 8.785342 5.546763 6.214696 41 C 7.979200 7.829242 9.412282 6.606805 7.757492 42 H 7.659579 7.729160 7.941741 6.002826 6.354284 43 C 6.479981 6.283335 9.817635 6.341243 7.541260 44 H 4.471993 4.564803 8.777150 5.472663 5.872540 45 C 7.696397 7.453903 10.104809 6.831467 8.226426 46 H 9.014663 8.830775 9.856391 7.267135 8.528222 47 H 6.532094 6.256174 10.538543 6.834193 8.176663 48 H 8.565246 8.231790 11.010919 7.628746 9.278286 49 H 5.580762 6.343333 7.823696 6.315422 4.454253 50 H 2.190045 1.084788 8.399415 5.035758 5.981462 31 32 33 34 35 31 H 0.000000 32 H 1.761118 0.000000 33 H 2.464582 3.050206 0.000000 34 H 2.454716 3.048656 2.561893 0.000000 35 H 2.621892 2.482624 3.756977 1.766135 0.000000 36 H 7.639297 7.686284 5.883433 5.545734 6.675239 37 H 6.923651 7.178976 6.523988 4.502488 5.012803 38 C 6.831334 5.340900 6.675910 6.131782 5.334979 39 C 8.185051 6.722953 7.855208 7.325424 6.610871 40 C 6.436868 4.807603 6.305360 6.216437 5.450558 41 C 9.043348 7.501401 8.591176 8.389645 7.734759 42 H 8.694894 7.339195 8.359025 7.572881 6.873403 43 C 7.492930 5.841425 7.196967 7.437515 6.766341 44 H 5.464628 3.787058 5.534683 5.520750 4.709985 45 C 8.738488 7.122919 8.298095 8.439356 7.802257 46 H 10.084406 8.566519 9.552502 9.323220 8.702860 47 H 7.486411 5.826358 7.215478 7.752498 7.123351 48 H 9.593407 7.969920 9.079245 9.402833 8.809407 49 H 6.393722 5.144182 7.038103 5.564361 4.219232 50 H 2.593996 2.489355 1.752474 3.753009 4.296374 36 37 38 39 40 36 H 0.000000 37 H 4.281947 0.000000 38 C 7.136562 7.287841 0.000000 39 C 7.467206 7.878248 1.396440 0.000000 40 C 7.712842 8.152665 1.397154 2.397063 0.000000 41 C 8.298118 9.154251 2.423839 1.388547 2.771926 42 H 7.305141 7.493705 2.152572 1.084926 3.385227 43 C 8.519721 9.391051 2.424116 2.773048 1.387215 44 H 7.751421 8.001333 2.151781 3.384329 1.085134 45 C 8.791176 9.842838 2.800452 2.403679 2.402930 46 H 8.753762 9.730555 3.402102 2.145640 3.854695 47 H 9.126452 10.125760 3.402997 3.855952 2.145434 48 H 9.573519 10.862582 3.883254 3.385822 3.384570 49 H 7.824635 6.343792 2.764657 3.603652 3.599581 50 H 7.183085 7.921869 6.405136 7.635141 5.690919 41 42 43 44 45 41 C 0.000000 42 H 2.138855 0.000000 43 C 2.403137 3.857887 0.000000 44 H 3.857013 4.288351 2.138732 0.000000 45 C 1.387631 3.381556 1.388791 3.381973 0.000000 46 H 1.082776 2.459070 3.385219 4.939783 2.145387 47 H 3.384932 4.940787 1.082907 2.460654 2.146183 48 H 2.145834 4.274561 2.146120 4.274609 1.082805 49 H 4.842391 3.634190 4.838681 3.621737 5.354509 50 H 8.174776 8.331169 6.391129 4.803840 7.622518 46 47 48 49 50 46 H 0.000000 47 H 4.280319 0.000000 48 H 2.472712 2.472214 0.000000 49 H 5.631316 5.626106 6.404090 0.000000 50 H 9.188857 6.178574 8.300050 7.040352 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2375801 0.1889297 0.1290470 Leave Link 202 at Mon May 2 02:29:49 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.4263824675 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= 50 NActive= 50 NUniq= 50 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= -0.0044386734 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.4219437942 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3787 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.80D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 409.170 Ang**2 GePol: Cavity volume = 527.424 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095775716 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.4123662225 Hartrees. Leave Link 301 at Mon May 2 02:29:50 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62598 LenP2D= 133641. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.98D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 02:29:54 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 02:29:55 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000133 -0.000250 -0.000239 Rot= 1.000000 0.000010 -0.000005 -0.000022 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= -1558.86052925540 Leave Link 401 at Mon May 2 02:30:20 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43024107. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3680. Iteration 1 A*A^-1 deviation from orthogonality is 6.11D-15 for 1853 170. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2451. Iteration 1 A^-1*A deviation from orthogonality is 9.21D-15 for 3000 2979. E= -1559.44598860721 DIIS: error= 2.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44598860721 IErMin= 1 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.669 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=1.84D-03 OVMax= 3.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.10D-05 CP: 1.00D+00 E= -1559.44630211590 Delta-E= -0.000313508686 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44630211590 IErMin= 2 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.805D-02 0.992D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.805D-02 0.992D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=7.38D-06 MaxDP=7.62D-04 DE=-3.14D-04 OVMax= 1.35D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.74D-06 CP: 1.00D+00 1.10D+00 E= -1559.44631726172 Delta-E= -0.000015145825 Rises=F Damp=F DIIS: error= 8.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44631726172 IErMin= 3 ErrMin= 8.03D-05 ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-06 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-01 0.443D+00 0.610D+00 Coeff: -0.526D-01 0.443D+00 0.610D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=3.43D-04 DE=-1.51D-05 OVMax= 6.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.46D-06 CP: 1.00D+00 1.12D+00 8.24D-01 E= -1559.44632642838 Delta-E= -0.000009166651 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44632642838 IErMin= 4 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 9.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-02-0.219D-01 0.719D-01 0.957D+00 Coeff: -0.686D-02-0.219D-01 0.719D-01 0.957D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=7.99D-05 DE=-9.17D-06 OVMax= 2.05D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.86D-07 CP: 1.00D+00 1.13D+00 9.25D-01 1.13D+00 E= -1559.44632669862 Delta-E= -0.000000270248 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44632669862 IErMin= 5 ErrMin= 4.57D-06 ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-03-0.383D-01-0.104D-01 0.370D+00 0.678D+00 Coeff: 0.810D-03-0.383D-01-0.104D-01 0.370D+00 0.678D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=1.41D-05 DE=-2.70D-07 OVMax= 6.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.14D+00 9.32D-01 1.21D+00 8.89D-01 E= -1559.44632673562 Delta-E= -0.000000036997 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44632673562 IErMin= 6 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 3.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.148D-01-0.122D-01 0.560D-01 0.308D+00 0.661D+00 Coeff: 0.111D-02-0.148D-01-0.122D-01 0.560D-01 0.308D+00 0.661D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.29D-05 DE=-3.70D-08 OVMax= 2.25D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.93D-08 CP: 1.00D+00 1.14D+00 9.41D-01 1.23D+00 9.78D-01 CP: 9.54D-01 E= -1559.44632674145 Delta-E= -0.000000005831 Rises=F Damp=F DIIS: error= 5.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44632674145 IErMin= 7 ErrMin= 5.83D-07 ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03-0.860D-03-0.289D-02-0.219D-01 0.332D-01 0.219D+00 Coeff-Com: 0.773D+00 Coeff: 0.289D-03-0.860D-03-0.289D-02-0.219D-01 0.332D-01 0.219D+00 Coeff: 0.773D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=4.30D-06 DE=-5.83D-09 OVMax= 1.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 1.14D+00 9.44D-01 1.24D+00 1.01D+00 CP: 1.03D+00 1.03D+00 E= -1559.44632674196 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44632674196 IErMin= 8 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-04 0.177D-02 0.315D-03-0.195D-01-0.293D-01 0.927D-02 Coeff-Com: 0.383D+00 0.655D+00 Coeff: -0.149D-04 0.177D-02 0.315D-03-0.195D-01-0.293D-01 0.927D-02 Coeff: 0.383D+00 0.655D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.37D-06 DE=-5.13D-10 OVMax= 3.84D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.14D+00 9.44D-01 1.24D+00 1.02D+00 CP: 1.05D+00 1.12D+00 9.02D-01 E= -1559.44632674203 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44632674203 IErMin= 9 ErrMin= 3.88D-08 ErrMax= 3.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 8.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-04 0.583D-03 0.340D-03-0.349D-02-0.105D-01-0.158D-01 Coeff-Com: 0.398D-01 0.179D+00 0.810D+00 Coeff: -0.302D-04 0.583D-03 0.340D-03-0.349D-02-0.105D-01-0.158D-01 Coeff: 0.398D-01 0.179D+00 0.810D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=4.17D-07 DE=-6.28D-11 OVMax= 1.24D-06 Error on total polarization charges = 0.01173 SCF Done: E(RM062X) = -1559.44632674 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0037 KE= 1.553654937032D+03 PE=-8.766860969352D+03 EE= 3.099347339355D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.01 (included in total energy above) Leave Link 502 at Mon May 2 03:50:34 2016, MaxMem= 1073741824 cpu: 19235.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 03:50:34 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.45671798D+02 Leave Link 801 at Mon May 2 03:50:34 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 03:50:34 2016, MaxMem= 1073741824 cpu: 0.1 (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 Mon May 2 03:50:34 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 03:50:34 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 03:50:35 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62598 LenP2D= 133641. 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 = 263 Leave Link 701 at Mon May 2 03:51:33 2016, MaxMem= 1073741824 cpu: 233.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 03:51:33 2016, MaxMem= 1073741824 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 Mon May 2 04:11:52 2016, MaxMem= 1073741824 cpu: 4871.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.72292835D-01-1.75267116D-01 6.40979745D-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 0.000065796 0.000225552 0.000353110 2 6 0.000192420 -0.000140729 0.000197814 3 6 -0.000156088 -0.000138286 0.000052037 4 6 0.000261882 0.000151421 0.000149102 5 6 -0.000054549 -0.000244178 0.000167950 6 6 0.000292354 0.000055852 0.000228731 7 6 0.000011388 -0.000022045 0.000199567 8 8 -0.000065817 0.000016798 0.000165181 9 14 -0.000059828 0.000330816 0.000062527 10 1 -0.000089734 0.000231600 -0.000181411 11 6 -0.001359648 0.000797117 0.001233291 12 6 -0.000603557 -0.000661153 -0.000017464 13 6 -0.000011485 0.000024504 -0.000041716 14 6 0.000030532 0.000225077 -0.000115969 15 6 -0.000066098 -0.000095042 -0.000088325 16 6 0.000085571 0.000192954 -0.000189232 17 6 -0.000020628 -0.000102026 -0.000162006 18 6 0.000015593 0.000073710 -0.000231657 19 1 0.000005597 -0.000108917 0.000091843 20 1 0.000033702 0.000008069 -0.000018430 21 1 -0.000025356 -0.000063022 0.000120758 22 1 0.000014269 0.000040697 0.000008251 23 1 -0.000008898 -0.000010662 0.000081050 24 1 0.000817981 0.000246839 0.000064795 25 1 -0.000312200 0.000159978 -0.000481005 26 6 -0.002066093 -0.001670979 -0.000774738 27 6 -0.001198864 -0.004180968 -0.002294530 28 1 -0.000051758 0.000045370 -0.000070183 29 1 0.000183887 0.000034602 -0.000208048 30 1 -0.000122193 -0.000009680 0.000072770 31 1 0.000399551 0.000873608 -0.000149234 32 1 0.001239503 0.000172158 0.000746587 33 1 0.003835662 0.000760088 0.001607433 34 1 0.001230448 0.000145919 0.000314698 35 1 -0.000018436 -0.000627772 -0.001633074 36 1 0.000013994 0.000100288 -0.000181523 37 1 -0.000153054 0.000012315 -0.000002665 38 6 -0.000036980 0.000066567 0.000058002 39 6 -0.000039433 0.000049202 -0.000014994 40 6 0.000012956 0.000076157 0.000118364 41 6 -0.000032709 0.000037699 0.000007099 42 1 0.000008758 -0.000026411 0.000013018 43 6 0.000026150 0.000054796 0.000152665 44 1 0.000004406 -0.000062258 -0.000053440 45 6 0.000016639 0.000039613 0.000083954 46 1 0.000007990 -0.000017143 0.000006373 47 1 0.000000389 -0.000044741 -0.000069091 48 1 -0.000002181 -0.000019743 -0.000037660 49 1 0.000029412 -0.000078585 0.000006250 50 1 -0.002281244 0.003074975 0.000653174 ------------------------------------------------------------------- Cartesian Forces: Max 0.004180968 RMS 0.000730300 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 04:11:52 2016, MaxMem= 1073741824 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 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 0.465716 1.631008 -0.091437 2 6 1.944657 0.699993 0.453586 3 6 2.177290 0.476184 1.806593 4 6 2.775098 0.102104 -0.488392 5 6 3.252854 -0.297547 2.215846 6 6 3.822634 -0.713568 -0.082378 7 6 4.071113 -0.901956 1.269877 8 8 -0.437463 0.961601 -1.306046 9 14 -1.239836 -0.492644 -1.300636 10 1 -0.344237 0.856545 0.853838 11 6 1.342574 2.741236 -1.376008 12 6 0.037089 3.147388 0.897842 13 6 -0.121315 -1.878002 -0.744186 14 6 0.522133 -2.671748 -1.696334 15 6 0.168172 -2.103522 0.605874 16 6 1.431966 -3.651308 -1.318948 17 6 1.080889 -3.074432 0.988178 18 6 1.715557 -3.848389 0.024265 19 1 0.314569 -2.521317 -2.750726 20 1 -0.316125 -1.502274 1.368329 21 1 1.921438 -4.255057 -2.072978 22 1 1.302450 -3.225738 2.037162 23 1 2.431000 -4.604970 0.321766 24 1 -1.058362 3.183042 0.867291 25 1 0.308487 2.956020 1.938513 26 6 0.724056 4.126204 -1.226032 27 6 0.659848 4.388701 0.281880 28 1 4.895713 -1.527561 1.587844 29 1 1.502005 0.893643 2.546703 30 1 2.593926 0.258890 -1.546028 31 1 1.293558 4.895143 -1.747472 32 1 -0.290283 4.131865 -1.645530 33 1 1.671228 4.516669 0.658414 34 1 2.397442 2.800532 -1.099649 35 1 1.274217 2.352474 -2.386832 36 1 3.440152 -0.448785 3.271833 37 1 4.447394 -1.198583 -0.821861 38 6 -2.771511 -0.384401 -0.241230 39 6 -3.339115 -1.524363 0.331793 40 6 -3.406263 0.843286 -0.036503 41 6 -4.502739 -1.442229 1.084983 42 1 -2.863657 -2.490068 0.196083 43 6 -4.568857 0.931358 0.715151 44 1 -2.984601 1.744622 -0.469295 45 6 -5.118481 -0.213611 1.277022 46 1 -4.927257 -2.336073 1.524565 47 1 -5.046569 1.891510 0.865444 48 1 -6.024738 -0.146693 1.865822 49 1 -1.588738 -0.729234 -2.716199 50 1 0.103391 5.287959 0.523653 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.32831 NET REACTION COORDINATE UP TO THIS POINT = 5.34752 # 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 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon May 2 04:11:53 2016, MaxMem= 1073741824 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 0.468812 1.628862 -0.089874 2 6 0 1.947964 0.698208 0.457018 3 6 0 2.175455 0.469691 1.809948 4 6 0 2.783315 0.105242 -0.483622 5 6 0 3.250240 -0.304070 2.220915 6 6 0 3.829884 -0.711060 -0.076287 7 6 0 4.073013 -0.904136 1.276216 8 8 0 -0.438334 0.964771 -1.303464 9 14 0 -1.240825 -0.489178 -1.299474 10 1 0 -0.339369 0.853542 0.855998 11 6 0 1.349040 2.736510 -1.373987 12 6 0 0.036503 3.143788 0.893520 13 6 0 -0.121951 -1.875465 -0.745800 14 6 0 0.523629 -2.664982 -1.700025 15 6 0 0.166223 -2.105663 0.603725 16 6 0 1.434192 -3.644774 -1.325190 17 6 0 1.079639 -3.076914 0.983518 18 6 0 1.716384 -3.846514 0.017581 19 1 0 0.317597 -2.510775 -2.754091 20 1 0 -0.319983 -1.508215 1.367896 21 1 0 1.925874 -4.244641 -2.080836 22 1 0 1.299843 -3.232377 2.032154 23 1 0 2.432362 -4.603399 0.313033 24 1 0 -1.055424 3.179289 0.869059 25 1 0 0.310056 2.959879 1.933050 26 6 0 0.711747 4.112162 -1.237796 27 6 0 0.646203 4.385921 0.267905 28 1 0 4.896788 -1.530142 1.595517 29 1 0 1.496088 0.882353 2.548555 30 1 0 2.607017 0.266393 -1.541315 31 1 0 1.266049 4.892403 -1.766187 32 1 0 -0.303012 4.096710 -1.653514 33 1 0 1.661338 4.548749 0.651712 34 1 0 2.402978 2.813824 -1.081571 35 1 0 1.301789 2.335620 -2.386445 36 1 0 3.432486 -0.460077 3.277044 37 1 0 4.458254 -1.192664 -0.814788 38 6 0 -2.771835 -0.381473 -0.239281 39 6 0 -3.340264 -1.521910 0.331861 40 6 0 -3.405047 0.846539 -0.031924 41 6 0 -4.503379 -1.439955 1.085810 42 1 0 -2.865869 -2.487823 0.193870 43 6 0 -4.567092 0.934451 0.720561 44 1 0 -2.982279 1.748116 -0.463098 45 6 0 -5.117651 -0.211010 1.280490 46 1 0 -4.928575 -2.334169 1.523949 47 1 0 -5.043228 1.894956 0.873401 48 1 0 -6.023343 -0.144129 1.870117 49 1 0 -1.589883 -0.723632 -2.715252 50 1 0 0.058060 5.283045 0.493098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831146 0.000000 3 C 2.804573 1.390824 0.000000 4 C 2.798817 1.390764 2.400579 0.000000 5 C 4.100282 2.410771 1.386637 2.774901 0.000000 6 C 4.095390 2.410824 2.772938 1.388372 2.403906 7 C 4.612217 2.784677 2.402706 2.403995 1.389062 8 O 1.654307 2.977377 4.095160 3.433650 5.257070 9 Si 2.978605 3.829299 4.717935 4.148814 5.709385 10 H 1.465931 2.327060 2.716929 3.479324 4.011030 11 C 1.910662 2.804632 3.994855 3.126254 5.077696 12 C 1.857136 3.134498 3.544821 4.321372 4.896714 13 C 3.613800 3.514984 4.160490 3.525976 4.758399 14 C 4.586141 4.241770 4.987445 3.776236 5.327484 15 C 3.810422 3.325330 3.482016 3.594384 3.920740 16 C 5.501745 4.722470 5.225646 4.073203 5.199346 17 C 4.865142 3.909314 3.802921 3.896297 3.732470 18 C 5.616736 4.571787 4.696056 4.123824 4.444807 19 H 4.925192 4.823577 5.758929 4.251864 6.182284 20 H 3.548034 3.292657 3.214768 3.957502 3.863173 21 H 6.370635 5.556343 6.117631 4.712513 5.982233 22 H 5.368916 4.283762 3.810693 4.435033 3.523445 23 H 6.546674 5.325637 5.295563 4.788437 4.774219 24 H 2.376273 3.917382 4.320391 5.100532 5.700882 25 H 2.426732 3.158570 3.113825 4.484001 4.402376 26 C 2.746547 4.006958 4.969787 4.573356 6.157088 27 C 2.785829 3.915299 4.478099 4.843165 5.708876 28 H 5.694455 3.867466 3.383927 3.385863 2.146043 29 H 2.928119 2.147703 1.085067 3.384517 2.142894 30 H 2.921459 2.148057 3.385046 1.084327 3.859215 31 H 3.754505 4.795719 5.759874 5.183047 6.843780 32 H 3.021748 4.590322 5.594072 5.179371 6.855922 33 H 3.240032 3.866099 4.271363 4.721501 5.341990 34 H 2.475600 2.655207 3.729291 2.799753 4.620122 35 H 2.543147 3.344241 4.674901 3.284851 5.656165 36 H 4.948047 3.390867 2.144054 3.857929 1.083033 37 H 4.939853 3.390345 3.855363 2.144679 3.385910 38 C 3.816486 4.891528 5.422131 5.581781 6.505686 39 C 4.961278 5.736719 6.047675 6.388337 6.963218 40 C 3.952490 5.377341 5.888677 6.248950 7.119834 41 C 5.960080 6.825463 6.984121 7.612271 7.918164 42 H 5.305441 5.778670 6.064120 6.252701 6.803270 43 C 5.147752 6.524663 6.845781 7.494407 8.055786 44 H 3.473263 5.124082 5.779562 5.995126 7.089407 45 C 6.039172 7.171310 7.343914 8.101689 8.421084 46 H 6.887803 7.590813 7.642688 8.333926 8.455773 47 H 5.601901 7.105093 7.417404 8.142442 8.685224 48 H 7.009504 8.139294 8.221964 9.119183 9.281594 49 H 4.082287 4.959968 6.006598 4.979163 6.925934 50 H 3.723120 4.959210 5.420870 5.932170 6.662673 6 7 8 9 10 6 C 0.000000 7 C 1.387679 0.000000 8 O 4.746795 5.522664 0.000000 9 Si 5.220873 5.919734 1.660715 0.000000 10 H 4.549704 4.768137 2.164588 2.694733 0.000000 11 C 4.441210 5.262879 2.517686 4.137393 3.371813 12 C 5.494553 5.729359 3.130547 4.431617 2.321188 13 C 4.173858 4.757074 2.911705 1.865536 3.171830 14 C 4.169612 4.955473 3.775942 2.829816 4.433738 15 C 3.978662 4.142333 3.664754 2.866178 3.012667 16 C 3.988205 4.608881 4.975412 4.136927 5.304522 17 C 3.779458 3.710381 4.885667 4.158483 4.180710 18 C 3.782429 3.974349 5.434743 4.663842 5.198037 19 H 4.769253 5.738276 3.841246 2.937932 4.978251 20 H 4.465705 4.435283 3.642229 3.000208 2.416674 21 H 4.486609 5.199901 5.773366 4.974134 6.304585 22 H 4.147731 3.699003 5.635926 5.007982 4.556874 23 H 4.153907 4.159808 6.469812 5.746242 6.144552 24 H 6.316228 6.568181 3.163028 4.265508 2.433517 25 H 5.468310 5.433405 3.874992 4.974981 2.453252 26 C 5.859638 6.540766 3.351578 4.998867 4.013405 27 C 6.019427 6.383135 3.917868 5.457485 3.714149 28 H 2.145718 1.082794 6.564466 6.865485 5.800533 29 H 3.856859 3.383923 4.311245 4.917227 2.496895 30 H 2.144090 3.384931 3.133444 3.928774 3.843572 31 H 6.389664 7.122859 4.306429 5.955137 5.075984 32 H 6.533233 7.262326 3.154345 4.694168 4.100867 33 H 5.735692 5.995009 4.590886 6.132731 4.207031 34 H 3.933378 4.708652 3.397248 4.922866 3.888104 35 H 4.583706 5.620569 2.465787 3.952958 3.924716 36 H 3.386111 2.147272 6.163968 6.541040 4.670541 37 H 1.082670 2.145683 5.373072 5.762752 5.476830 38 C 6.611951 7.030068 2.896564 1.865369 2.939692 39 C 7.227384 7.498675 4.156809 2.852268 3.863012 40 C 7.400832 7.790858 3.229888 2.841598 3.191682 41 C 8.445415 8.595223 5.293007 4.151845 4.759404 42 H 6.932747 7.199140 4.478319 2.977487 4.241030 43 C 8.593712 8.851021 4.598287 4.143829 4.230666 44 H 7.252775 7.735426 2.791326 2.955956 3.086301 45 C 9.063624 9.216764 5.473142 4.665123 4.913801 46 H 9.050185 9.117838 6.248162 4.997520 5.627475 47 H 9.296523 9.544790 5.177744 4.986356 4.817793 48 H 10.059621 10.142324 6.518711 5.747855 5.859295 49 H 6.028115 6.930569 2.483931 1.476901 4.099401 50 H 7.104938 7.417164 4.703353 6.182150 4.462078 11 12 13 14 15 11 C 0.000000 12 C 2.651455 0.000000 13 C 4.881469 5.282554 0.000000 14 C 5.473912 6.380092 1.396659 0.000000 15 C 5.362559 5.259044 1.399019 2.397465 0.000000 16 C 6.382038 7.277416 2.426465 1.389107 2.774405 17 C 6.279036 6.308198 2.424426 2.771324 1.386326 18 C 6.738516 7.242485 2.801296 2.401843 2.403565 19 H 5.522913 6.734847 2.151757 1.085028 3.385552 20 H 5.321771 4.689696 2.154484 3.385547 1.085034 21 H 7.040514 8.185682 3.404248 2.146307 3.857261 22 H 6.872541 6.599091 3.402902 3.854037 2.143593 23 H 7.608803 8.129945 3.884234 3.384247 3.385051 24 H 3.317944 1.092778 5.387920 6.576405 5.430796 25 H 3.473596 1.090539 5.544674 6.699545 5.239037 26 C 1.522206 2.436434 6.065376 6.795493 6.507699 27 C 2.431120 1.518559 6.389257 7.321407 6.517961 28 H 6.293551 6.779439 5.548762 5.592224 4.867558 29 H 4.341182 3.159687 4.590902 5.619581 3.805147 30 H 2.777045 4.562386 3.559167 3.599813 4.023099 31 H 2.192849 3.412254 6.983679 7.594052 7.469874 32 H 2.158138 2.740568 6.043476 6.812193 6.617004 33 H 2.735908 2.161591 6.812025 7.672220 6.820474 34 H 1.096481 3.100011 5.336426 5.825097 5.660799 35 H 1.089962 3.607250 4.738353 5.107125 5.473173 36 H 6.015896 5.495611 5.551633 6.172055 4.530239 37 H 5.041658 6.424563 4.631334 4.293325 4.611645 38 C 5.290651 4.647307 3.083903 4.267114 3.509370 39 C 6.560002 5.786774 3.412314 4.512742 3.565127 40 C 5.289090 4.240055 4.324077 5.527009 4.676913 41 C 7.598965 6.454317 4.768792 5.876426 4.741388 42 H 6.893279 6.374035 2.964295 3.886762 3.083441 43 C 6.529562 5.109224 5.459407 6.688094 5.626742 44 H 4.535082 3.591846 4.625120 5.770339 5.089479 45 C 7.586317 6.161957 5.642098 6.835897 5.653941 46 H 8.574280 7.420071 5.335335 6.342710 5.182277 47 H 6.827888 5.231028 6.407562 7.642345 6.573892 48 H 8.554199 6.963180 6.683335 7.871686 6.615292 49 H 4.733798 5.534013 2.712983 3.044085 4.001190 50 H 3.411374 2.176516 7.267154 8.258188 7.390328 16 17 18 19 20 16 C 0.000000 17 C 2.403811 0.000000 18 C 1.386855 1.389519 0.000000 19 H 2.138807 3.856286 3.379789 0.000000 20 H 3.859369 2.137172 3.381979 4.289804 0.000000 21 H 1.082863 3.386733 2.146100 2.458886 4.942232 22 H 3.385245 1.082726 2.146899 4.938994 2.457196 23 H 2.144547 2.146990 1.082955 4.273004 4.274144 24 H 7.588198 6.611481 7.600648 6.883984 4.770997 25 H 7.449916 6.159281 7.209283 7.203985 4.547550 26 C 7.790996 7.533419 8.119470 6.805719 6.280346 27 C 8.225019 7.509585 8.305476 7.536900 6.073247 28 H 4.999176 4.163853 4.239154 6.391379 5.221781 29 H 5.958574 4.277682 5.368104 6.404703 3.225971 30 H 4.088943 4.459301 4.487693 3.798018 4.492224 31 H 8.550213 8.432416 8.930470 7.528782 7.301088 32 H 7.940797 7.767017 8.364528 6.727205 6.367448 33 H 8.431699 7.655012 8.419358 7.952485 6.412906 34 H 6.535395 6.380957 6.785253 5.957978 5.665195 35 H 6.075270 6.379775 6.646053 4.958967 5.612512 36 H 5.942729 4.200475 5.003705 7.091015 4.338718 37 H 3.926614 4.266068 3.905587 4.758504 5.262626 38 C 5.433138 4.857416 5.675966 4.516944 3.140723 39 C 5.481588 4.730564 5.574248 4.886809 3.193062 40 C 6.727753 6.044585 6.946672 5.704369 4.125770 41 C 6.777087 5.818951 6.754117 6.255662 4.193451 42 H 4.704956 4.066645 4.782694 4.338832 2.969765 43 C 7.821114 6.931506 7.926783 6.913970 4.942023 44 H 7.023652 6.470919 7.321774 5.854570 4.587380 45 C 7.842637 6.834325 7.843205 7.149034 4.970713 46 H 7.093665 6.078024 6.979385 6.771642 4.684621 47 H 8.802237 7.888036 8.910065 7.829918 5.842528 48 H 8.836251 7.735608 8.777409 8.197062 5.885683 49 H 4.428359 5.132755 5.305861 2.614166 4.347448 50 H 9.214437 8.436412 9.291124 8.447202 6.857799 21 22 23 24 25 21 H 0.000000 22 H 4.281738 0.000000 23 H 2.473024 2.473394 0.000000 24 H 8.526708 6.928892 8.546581 0.000000 25 H 8.404002 6.271646 8.020711 1.744922 0.000000 26 C 8.486518 8.061060 9.018126 2.903787 3.397554 27 C 9.035526 7.847183 9.165166 2.170916 2.217948 28 H 5.450724 4.003282 4.142833 7.624652 6.427467 29 H 6.921130 4.151648 5.997303 3.821890 2.470149 30 H 4.593960 5.169118 5.213827 5.263871 4.960051 31 H 9.166239 8.968868 9.790490 3.907495 4.281696 32 H 8.644575 8.358757 9.329603 2.787680 3.812044 33 H 9.211975 7.910892 9.190810 3.050156 2.447917 34 H 7.144794 6.889756 7.547250 3.987363 3.672818 35 H 6.616851 7.108208 7.530961 4.106889 4.475630 36 H 6.730503 3.712622 5.191601 6.259770 4.822032 37 H 4.162978 4.716043 4.124237 7.235327 6.480877 38 C 6.354830 5.464946 6.724089 4.105303 5.038026 39 C 6.400514 5.229463 6.543633 5.254555 5.997922 40 C 7.650939 6.560028 7.993508 3.431359 4.704181 41 C 7.696052 6.147010 7.662185 5.768257 6.576132 42 H 5.587620 4.613763 5.706235 5.987467 6.541307 43 C 8.765240 7.314620 8.934553 4.170511 5.418400 44 H 7.913292 7.026249 8.382271 2.745118 4.248454 45 C 8.785211 7.132874 8.788160 5.307079 6.319839 46 H 7.976707 6.313339 7.797379 6.769668 7.459059 47 H 9.746309 8.238131 9.921042 4.189524 5.560086 48 H 9.778255 7.949376 9.685481 6.060318 7.053422 49 H 5.016027 6.097719 6.356221 5.325948 6.227738 50 H 10.044434 8.742032 10.169145 2.409768 2.744825 26 27 28 29 30 26 C 0.000000 27 C 1.531788 0.000000 28 H 7.574816 7.404717 0.000000 29 H 5.038186 4.265989 4.277052 0.000000 30 H 4.298153 4.908011 4.279054 4.282593 0.000000 31 H 1.093263 2.185924 8.107552 5.894949 4.821694 32 H 1.096721 2.162523 8.321995 5.588045 4.811672 33 H 2.159299 1.097415 6.950671 4.131317 4.903289 34 H 2.137838 2.716401 5.679431 4.210802 2.596613 35 H 2.196280 3.417470 6.612425 5.148201 2.588353 36 H 6.977935 6.348385 2.473207 2.466263 4.942240 37 H 6.508182 6.842847 2.473008 4.938846 2.466529 38 C 5.772792 5.887976 7.968294 5.252091 5.571990 39 C 7.115151 7.127304 8.333422 5.838194 6.486676 40 C 5.391327 5.387926 8.787357 5.539069 6.225733 41 C 7.963836 7.818439 9.414408 6.597450 7.769887 42 H 7.642566 7.719358 7.946107 5.994105 6.367815 43 C 6.465226 6.268651 9.818595 6.332964 7.551837 44 H 4.453616 4.545136 8.778644 5.465838 5.882031 45 C 7.682021 7.441714 10.105857 6.822387 8.237779 46 H 8.999759 8.821304 9.858466 7.257557 8.540721 47 H 6.518657 6.240285 10.538343 6.825991 8.185922 48 H 8.551992 8.220175 11.011163 7.619435 9.289215 49 H 5.555653 6.325096 7.830075 6.309522 4.469032 50 H 2.189581 1.096109 8.429006 5.065464 5.983545 31 32 33 34 35 31 H 0.000000 32 H 1.762888 0.000000 33 H 2.473982 3.062201 0.000000 34 H 2.466130 3.048820 2.562082 0.000000 35 H 2.631185 2.492792 3.775925 1.773131 0.000000 36 H 7.666595 7.683012 5.926017 5.547598 6.665652 37 H 6.937101 7.165933 6.552646 4.510796 4.988203 38 C 6.815403 5.305588 6.689841 6.139875 5.346711 39 C 8.170883 6.688460 7.872180 7.333567 6.619545 40 C 6.418397 4.776587 6.312050 6.221345 5.469500 41 C 9.028784 7.470049 8.605623 8.395829 7.746709 42 H 8.682299 7.303228 8.379652 7.582544 6.876991 43 C 7.474947 5.815367 7.201474 7.440538 6.786791 44 H 5.443608 3.756522 5.536201 5.524422 4.732617 45 C 8.722310 7.095462 8.306946 8.443270 7.819267 46 H 10.070835 8.535122 9.568820 9.329644 8.712953 47 H 7.467201 5.805400 7.214081 7.753207 7.147029 48 H 9.577296 7.944991 9.086360 9.405575 8.827516 49 H 6.371572 5.100885 7.050169 5.579019 4.222429 50 H 2.591564 2.479053 1.770550 3.751702 4.304177 36 37 38 39 40 36 H 0.000000 37 H 4.281585 0.000000 38 C 7.131923 7.298179 0.000000 39 C 7.461349 7.889238 1.396392 0.000000 40 C 7.707683 8.161049 1.397129 2.397099 0.000000 41 C 8.290937 9.164294 2.423736 1.388522 2.771952 42 H 7.299794 7.505838 2.152481 1.084933 3.385213 43 C 8.513141 9.398872 2.424027 2.773068 1.387196 44 H 7.746871 8.008334 2.151635 3.384255 1.085120 45 C 8.783684 9.851486 2.800289 2.403635 2.402884 46 H 8.746023 9.740908 3.401989 2.145593 3.854709 47 H 9.119288 10.132203 3.402854 3.855946 2.145327 48 H 9.565144 10.870695 3.883066 3.385768 3.384473 49 H 7.823123 6.357020 2.764871 3.603606 3.600070 50 H 7.219457 7.937699 6.374280 7.608023 5.652552 41 42 43 44 45 41 C 0.000000 42 H 2.138931 0.000000 43 C 2.403179 3.857917 0.000000 44 H 3.857027 4.288163 2.138863 0.000000 45 C 1.387637 3.381589 1.388782 3.382024 0.000000 46 H 1.082764 2.459161 3.385260 4.939786 2.145420 47 H 3.384993 4.940790 1.082882 2.460752 2.146241 48 H 2.145831 4.274616 2.146038 4.274641 1.082779 49 H 4.842484 3.633662 4.839197 3.622224 5.354800 50 H 8.145966 8.308146 6.352483 4.759590 7.588979 46 47 48 49 50 46 H 0.000000 47 H 4.280404 0.000000 48 H 2.472777 2.472233 0.000000 49 H 5.631298 5.626813 6.404451 0.000000 50 H 9.162486 6.135709 8.266430 7.006382 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2379347 0.1887546 0.1291325 Leave Link 202 at Mon May 2 04:11:54 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.6842050402 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= 50 NActive= 50 NUniq= 50 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= -0.0044403497 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.6797646905 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3795 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.44D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.17% GePol: Cavity surface area = 409.103 Ang**2 GePol: Cavity volume = 527.418 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095761019 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.6701885886 Hartrees. Leave Link 301 at Mon May 2 04:11:54 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62603 LenP2D= 133658. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.98D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1045 1045 1045 1045 1045 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 04:11:59 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 04:11:59 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000188 0.000010 -0.000149 Rot= 1.000000 0.000008 0.000013 -0.000052 Ang= 0.01 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= -1558.85911715455 Leave Link 401 at Mon May 2 04:12:24 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43206075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2191. Iteration 1 A*A^-1 deviation from orthogonality is 5.34D-15 for 2630 2244. Iteration 1 A^-1*A deviation from unit magnitude is 1.68D-14 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-13 for 3491 1619. E= -1559.44585237501 DIIS: error= 4.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44585237501 IErMin= 1 ErrMin= 4.94D-04 ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-04 BMatP= 3.83D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.669 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=1.96D-03 OVMax= 3.87D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.37D-05 CP: 1.00D+00 E= -1559.44634310955 Delta-E= -0.000490734545 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44634310955 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 3.83D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.425D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.425D-01 0.104D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=7.55D-06 MaxDP=8.06D-04 DE=-4.91D-04 OVMax= 1.38D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.64D-06 CP: 1.00D+00 1.11D+00 E= -1559.44636414278 Delta-E= -0.000021033225 Rises=F Damp=F DIIS: error= 9.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44636414278 IErMin= 3 ErrMin= 9.88D-05 ErrMax= 9.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-01 0.456D+00 0.604D+00 Coeff: -0.594D-01 0.456D+00 0.604D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=3.95D-04 DE=-2.10D-05 OVMax= 5.76D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 1.14D+00 7.66D-01 E= -1559.44637394957 Delta-E= -0.000009806792 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44637394957 IErMin= 4 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-02-0.882D-02 0.109D+00 0.907D+00 Coeff: -0.720D-02-0.882D-02 0.109D+00 0.907D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=5.63D-05 DE=-9.81D-06 OVMax= 1.89D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.65D-07 CP: 1.00D+00 1.15D+00 8.62D-01 1.04D+00 E= -1559.44637427742 Delta-E= -0.000000327849 Rises=F Damp=F DIIS: error= 6.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44637427742 IErMin= 5 ErrMin= 6.75D-06 ErrMax= 6.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-03-0.371D-01 0.108D-01 0.443D+00 0.582D+00 Coeff: 0.593D-03-0.371D-01 0.108D-01 0.443D+00 0.582D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=2.10D-05 DE=-3.28D-07 OVMax= 7.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 1.15D+00 8.65D-01 1.11D+00 8.57D-01 E= -1559.44637435581 Delta-E= -0.000000078392 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44637435581 IErMin= 6 ErrMin= 2.77D-06 ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-09 BMatP= 8.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.166D-01-0.103D-01 0.820D-01 0.267D+00 0.676D+00 Coeff: 0.128D-02-0.166D-01-0.103D-01 0.820D-01 0.267D+00 0.676D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=8.01D-06 DE=-7.84D-08 OVMax= 2.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.15D+00 8.73D-01 1.13D+00 9.29D-01 CP: 8.61D-01 E= -1559.44637436459 Delta-E= -0.000000008775 Rises=F Damp=F DIIS: error= 6.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44637436459 IErMin= 7 ErrMin= 6.12D-07 ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 8.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-03-0.225D-02-0.423D-02-0.880D-02 0.371D-01 0.213D+00 Coeff-Com: 0.765D+00 Coeff: 0.351D-03-0.225D-02-0.423D-02-0.880D-02 0.371D-01 0.213D+00 Coeff: 0.765D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=2.84D-06 DE=-8.77D-09 OVMax= 8.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.00D+00 1.16D+00 8.74D-01 1.13D+00 9.48D-01 CP: 9.53D-01 8.98D-01 E= -1559.44637436492 Delta-E= -0.000000000331 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44637436492 IErMin= 8 ErrMin= 3.38D-07 ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.145D-02-0.651D-03-0.173D-01-0.230D-01 0.360D-02 Coeff-Com: 0.397D+00 0.639D+00 Coeff: -0.169D-04 0.145D-02-0.651D-03-0.173D-01-0.230D-01 0.360D-02 Coeff: 0.397D+00 0.639D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.08D-06 DE=-3.31D-10 OVMax= 3.16D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.16D+00 8.74D-01 1.13D+00 9.56D-01 CP: 9.63D-01 1.01D+00 8.14D-01 E= -1559.44637436513 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 9.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44637436513 IErMin= 9 ErrMin= 9.75D-08 ErrMax= 9.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-12 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-04 0.831D-03 0.344D-04-0.678D-02-0.135D-01-0.171D-01 Coeff-Com: 0.113D+00 0.281D+00 0.643D+00 Coeff: -0.356D-04 0.831D-03 0.344D-04-0.678D-02-0.135D-01-0.171D-01 Coeff: 0.113D+00 0.281D+00 0.643D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=4.31D-07 DE=-2.17D-10 OVMax= 9.10D-07 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.44637437 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0037 KE= 1.553630207520D+03 PE=-8.767352724753D+03 EE= 3.099605954279D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.01 (included in total energy above) Leave Link 502 at Mon May 2 05:32:52 2016, MaxMem= 1073741824 cpu: 19290.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 05:32:52 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.43305872D+02 Leave Link 801 at Mon May 2 05:32:52 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 05:32:52 2016, MaxMem= 1073741824 cpu: 0.1 (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 Mon May 2 05:32:53 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 05:32:53 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 05:32:53 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62603 LenP2D= 133658. 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 = 268 Leave Link 701 at Mon May 2 05:33:51 2016, MaxMem= 1073741824 cpu: 234.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 05:33:51 2016, MaxMem= 1073741824 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 Mon May 2 05:54:11 2016, MaxMem= 1073741824 cpu: 4871.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.61145057D-01-1.79500129D-01 6.41440051D-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 0.000586944 -0.000778270 0.000106130 2 6 0.000116986 -0.000102805 0.000064766 3 6 -0.000123264 -0.000286190 0.000061570 4 6 0.000299941 0.000107998 0.000123013 5 6 -0.000105282 -0.000277248 0.000195772 6 6 0.000302036 0.000103941 0.000262183 7 6 0.000051439 -0.000059739 0.000208922 8 8 0.000030750 0.000156957 0.000075472 9 14 -0.000090602 0.000177601 0.000051874 10 1 -0.000183625 0.000087561 -0.000118595 11 6 0.001746298 -0.000527004 -0.000690046 12 6 0.001269363 0.000209275 -0.000269623 13 6 -0.000017026 0.000055211 -0.000042247 14 6 0.000074916 0.000239800 -0.000116178 15 6 -0.000089636 -0.000105518 -0.000070733 16 6 0.000117221 0.000221629 -0.000204968 17 6 -0.000039823 -0.000134690 -0.000151005 18 6 0.000040182 0.000049778 -0.000239068 19 1 -0.000027730 -0.000099157 0.000042045 20 1 0.000035545 0.000048977 -0.000010166 21 1 -0.000045329 -0.000091370 0.000100773 22 1 0.000016097 0.000071383 0.000030195 23 1 -0.000009701 -0.000001028 0.000094606 24 1 -0.001475685 -0.000232102 -0.000225077 25 1 0.000372284 -0.000069378 0.000573155 26 6 -0.000201058 0.000300012 -0.001426456 27 6 -0.000747512 0.004105954 0.000887365 28 1 -0.000044364 0.000031964 -0.000094627 29 1 0.000040734 0.000155574 -0.000052115 30 1 -0.000145697 -0.000055508 0.000041006 31 1 -0.000491876 -0.001142134 0.000650658 32 1 0.000624862 0.000414761 0.000532596 33 1 -0.002723567 -0.000683526 -0.001058316 34 1 -0.001270960 -0.000345584 -0.000468127 35 1 -0.000082487 0.000750069 0.001245003 36 1 0.000057896 0.000152934 -0.000144301 37 1 -0.000114436 -0.000009363 -0.000067747 38 6 -0.000012931 0.000060432 0.000033311 39 6 -0.000050631 0.000028036 -0.000030836 40 6 0.000040893 0.000056065 0.000133326 41 6 -0.000039088 0.000035799 0.000004630 42 1 -0.000000592 -0.000029522 0.000027762 43 6 0.000059077 0.000065257 0.000168734 44 1 -0.000019830 -0.000044117 -0.000059630 45 6 0.000022542 0.000047510 0.000102482 46 1 -0.000000892 -0.000018826 0.000012372 47 1 -0.000035633 -0.000041452 -0.000079576 48 1 -0.000022098 -0.000026511 -0.000034709 49 1 -0.000005241 -0.000085097 -0.000018251 50 1 0.002310586 -0.002488335 -0.000157324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105954 RMS 0.000623960 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 05:54:11 2016, MaxMem= 1073741824 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 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 0.468812 1.628862 -0.089874 2 6 1.947964 0.698208 0.457018 3 6 2.175455 0.469691 1.809948 4 6 2.783315 0.105242 -0.483622 5 6 3.250240 -0.304070 2.220915 6 6 3.829884 -0.711060 -0.076287 7 6 4.073013 -0.904136 1.276216 8 8 -0.438334 0.964771 -1.303464 9 14 -1.240825 -0.489178 -1.299474 10 1 -0.339369 0.853542 0.855998 11 6 1.349040 2.736510 -1.373987 12 6 0.036503 3.143788 0.893520 13 6 -0.121951 -1.875465 -0.745800 14 6 0.523629 -2.664982 -1.700025 15 6 0.166223 -2.105663 0.603725 16 6 1.434192 -3.644774 -1.325190 17 6 1.079639 -3.076914 0.983518 18 6 1.716384 -3.846514 0.017581 19 1 0.317597 -2.510775 -2.754091 20 1 -0.319983 -1.508215 1.367896 21 1 1.925874 -4.244641 -2.080836 22 1 1.299843 -3.232377 2.032154 23 1 2.432362 -4.603399 0.313033 24 1 -1.055424 3.179289 0.869059 25 1 0.310056 2.959879 1.933050 26 6 0.711747 4.112162 -1.237796 27 6 0.646203 4.385921 0.267905 28 1 4.896788 -1.530142 1.595517 29 1 1.496088 0.882353 2.548555 30 1 2.607017 0.266393 -1.541315 31 1 1.266049 4.892403 -1.766187 32 1 -0.303012 4.096710 -1.653514 33 1 1.661338 4.548749 0.651712 34 1 2.402978 2.813824 -1.081571 35 1 1.301789 2.335620 -2.386445 36 1 3.432486 -0.460077 3.277044 37 1 4.458254 -1.192664 -0.814788 38 6 -2.771835 -0.381473 -0.239281 39 6 -3.340264 -1.521910 0.331861 40 6 -3.405047 0.846539 -0.031924 41 6 -4.503379 -1.439955 1.085810 42 1 -2.865869 -2.487823 0.193870 43 6 -4.567092 0.934451 0.720561 44 1 -2.982279 1.748116 -0.463098 45 6 -5.117651 -0.211010 1.280490 46 1 -4.928575 -2.334169 1.523949 47 1 -5.043228 1.894956 0.873401 48 1 -6.023343 -0.144129 1.870117 49 1 -1.589883 -0.723632 -2.715252 50 1 0.058060 5.283045 0.493098 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.33993 NET REACTION COORDINATE UP TO THIS POINT = 5.68745 # 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. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon May 2 05:54:13 2016, MaxMem= 1073741824 cpu: 9.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.473729 1.626282 -0.087380 2 6 0 1.951448 0.694013 0.460938 3 6 0 2.174604 0.462624 1.813972 4 6 0 2.791272 0.105061 -0.478152 5 6 0 3.248883 -0.310768 2.226857 6 6 0 3.837813 -0.710484 -0.069251 7 6 0 4.075889 -0.907317 1.283576 8 8 0 -0.436442 0.965465 -1.301215 9 14 0 -1.242112 -0.486567 -1.298968 10 1 0 -0.338430 0.854995 0.856824 11 6 0 1.353731 2.732450 -1.371151 12 6 0 0.034347 3.144764 0.890429 13 6 0 -0.123052 -1.873878 -0.748753 14 6 0 0.525115 -2.659016 -1.704897 15 6 0 0.163890 -2.107956 0.600281 16 6 0 1.436776 -3.638572 -1.332211 17 6 0 1.078386 -3.079012 0.977947 18 6 0 1.717541 -3.844354 0.010257 19 1 0 0.319350 -2.502551 -2.758582 20 1 0 -0.323705 -1.513259 1.365749 21 1 0 1.929575 -4.236296 -2.088673 22 1 0 1.297809 -3.236962 2.026348 23 1 0 2.434080 -4.601109 0.304627 24 1 0 -1.063639 3.158197 0.872003 25 1 0 0.321489 2.972368 1.930735 26 6 0 0.699999 4.103743 -1.250789 27 6 0 0.625691 4.392727 0.252822 28 1 0 4.899379 -1.533090 1.603709 29 1 0 1.493437 0.875298 2.550424 30 1 0 2.617127 0.267779 -1.535658 31 1 0 1.250362 4.880371 -1.782636 32 1 0 -0.310653 4.078914 -1.668734 33 1 0 1.635326 4.560748 0.631937 34 1 0 2.402767 2.818361 -1.074106 35 1 0 1.314833 2.327133 -2.379478 36 1 0 3.429073 -0.466946 3.282850 37 1 0 4.469000 -1.189009 -0.807313 38 6 0 -2.772087 -0.379135 -0.236830 39 6 0 -3.341780 -1.519840 0.332698 40 6 0 -3.403989 0.849183 -0.027313 41 6 0 -4.504481 -1.437657 1.087303 42 1 0 -2.868892 -2.486277 0.193108 43 6 0 -4.565650 0.937323 0.725784 44 1 0 -2.980911 1.750645 -0.458312 45 6 0 -5.117250 -0.208317 1.284270 46 1 0 -4.930619 -2.332085 1.524158 47 1 0 -5.041401 1.897881 0.879066 48 1 0 -6.023003 -0.141556 1.873835 49 1 0 -1.593728 -0.719585 -2.714408 50 1 0 0.040106 5.282855 0.475259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831237 0.000000 3 C 2.803964 1.390698 0.000000 4 C 2.799610 1.390704 2.400409 0.000000 5 C 4.099919 2.410683 1.386609 2.774779 0.000000 6 C 4.096079 2.410827 2.772900 1.388367 2.403897 7 C 4.612397 2.784644 2.402695 2.403922 1.389096 8 O 1.654837 2.980082 4.095705 3.440329 5.259057 9 Si 2.979293 3.832736 4.718613 4.158359 5.712389 10 H 1.464925 2.329416 2.717614 3.484192 4.013080 11 C 1.909470 2.805181 3.996367 3.125243 5.079216 12 C 1.858751 3.141006 3.553520 4.325903 4.905098 13 C 3.611742 3.515817 4.160051 3.533087 4.761041 14 C 4.580696 4.238876 4.984766 3.778954 5.328402 15 C 3.809647 3.326531 3.481938 3.600499 3.923368 16 C 5.495066 4.717157 5.221367 4.071716 5.198555 17 C 4.862131 3.907078 3.800502 3.897759 3.732829 18 C 5.611102 4.566684 4.691733 4.121811 4.443485 19 H 4.920002 4.821522 5.756951 4.255632 6.183905 20 H 3.550240 3.296522 3.216608 3.965099 3.866637 21 H 6.363527 5.550580 6.113144 4.709955 5.981149 22 H 5.366386 4.281392 3.807993 4.435321 3.522713 23 H 6.540416 5.319368 5.290259 4.784179 4.771362 24 H 2.372906 3.915601 4.317365 5.099500 5.697999 25 H 2.430621 3.163538 3.121936 4.485980 4.408663 26 C 2.746367 4.015270 4.982466 4.578193 6.170797 27 C 2.791424 3.934645 4.503558 4.858821 5.735924 28 H 5.694540 3.867326 3.384004 3.385528 2.146280 29 H 2.926054 2.146763 1.084735 3.383772 2.143138 30 H 2.921847 2.147370 3.384348 1.084031 3.858802 31 H 3.750486 4.801118 5.771161 5.184560 6.856970 32 H 3.021810 4.594579 5.602080 5.179858 6.864054 33 H 3.236946 3.883403 4.299146 4.735151 5.373920 34 H 2.473027 2.659492 3.733972 2.805012 4.626415 35 H 2.540150 3.337712 4.669114 3.276052 5.649548 36 H 4.947131 3.390338 2.143687 3.857346 1.082581 37 H 4.940278 3.390029 3.855292 2.144233 3.386174 38 C 3.818292 4.893905 5.420710 5.589601 6.505882 39 C 4.963130 5.738977 6.046059 6.396257 6.963227 40 C 3.955274 5.379886 5.887313 6.256055 7.119514 41 C 5.962397 6.827545 6.982069 7.619622 7.917267 42 H 5.307064 5.781147 6.063008 6.261236 6.804128 43 C 5.150849 6.527014 6.844013 7.501095 8.054681 44 H 3.476722 5.127344 5.779412 6.002202 7.090127 45 C 6.042038 7.173463 7.341790 8.108579 8.419689 46 H 6.890044 7.592797 7.640588 8.341255 8.454808 47 H 5.605751 7.108029 7.416518 8.149050 8.684670 48 H 7.012785 8.141641 8.220059 9.126012 9.280147 49 H 4.083962 4.964812 6.008675 4.990902 6.930665 50 H 3.724932 4.971006 5.439012 5.940324 6.682287 6 7 8 9 10 6 C 0.000000 7 C 1.387647 0.000000 8 O 4.753504 5.527169 0.000000 9 Si 5.231442 5.926863 1.660574 0.000000 10 H 4.555145 4.772219 2.163086 2.695156 0.000000 11 C 4.440654 5.263614 2.516316 4.135902 3.369290 12 C 5.500025 5.736548 3.126386 4.428246 2.320157 13 C 4.183737 4.764001 2.909519 1.865387 3.173486 14 C 4.176851 4.960587 3.771527 2.829736 4.433554 15 C 3.987344 4.148754 3.663605 2.865815 3.016159 16 C 3.991710 4.611618 4.970620 4.136749 5.304279 17 C 3.784308 3.714121 4.883347 4.158104 4.183115 18 C 3.784576 3.976096 5.430834 4.663513 5.198805 19 H 4.777404 5.744163 3.836962 2.938168 4.977645 20 H 4.474584 4.441886 3.642730 2.999714 2.422364 21 H 4.488963 5.202003 5.768573 4.974304 6.304050 22 H 4.150451 3.700903 5.633888 5.007355 4.559515 23 H 4.152976 4.159084 6.465707 5.745900 6.144982 24 H 6.314815 6.566015 3.150291 4.246089 2.414725 25 H 5.470638 5.437490 3.879127 4.983980 2.464152 26 C 5.866745 6.552127 3.338088 4.984482 4.009330 27 C 6.038561 6.407557 3.910151 5.450160 3.716167 28 H 2.145320 1.082687 6.569044 6.873038 5.804776 29 H 3.856618 3.384033 4.309024 4.914848 2.494881 30 H 2.144161 3.384808 3.141021 3.939389 3.847611 31 H 6.394392 7.133204 4.289937 5.937203 5.068989 32 H 6.535017 7.267764 3.137588 4.674180 4.095469 33 H 5.755737 6.023348 4.577702 6.122371 4.204627 34 H 3.939777 4.715791 3.397927 4.925267 3.885544 35 H 4.574899 5.612760 2.466527 3.952515 3.920984 36 H 3.385699 2.146950 6.165035 6.543196 4.671960 37 H 1.082644 2.146091 5.380432 5.775115 5.482580 38 C 6.620321 7.034585 2.897603 1.865610 2.939701 39 C 7.236240 7.503411 4.157812 2.852822 3.864539 40 C 7.407970 7.794377 3.231514 2.841662 3.190515 41 C 8.453417 8.598985 5.294238 4.152338 4.760815 42 H 6.942778 7.205014 4.479324 2.978514 4.243567 43 C 8.600322 8.853815 4.599987 4.144030 4.230052 44 H 7.259719 7.739339 2.793084 2.955544 3.084555 45 C 9.070686 9.219676 5.474712 4.665537 4.914313 46 H 9.058364 9.121680 6.249336 4.998106 5.629478 47 H 9.302866 9.547657 5.179641 4.986383 4.817265 48 H 10.066526 10.145069 6.520438 5.748272 5.860188 49 H 6.041405 6.940006 2.485120 1.476957 4.099850 50 H 7.116121 7.433650 4.692847 6.170752 4.460361 11 12 13 14 15 11 C 0.000000 12 C 2.650569 0.000000 13 C 4.877143 5.281899 0.000000 14 C 5.464971 6.376553 1.396700 0.000000 15 C 5.360205 5.262321 1.398936 2.397498 0.000000 16 C 6.371683 7.274653 2.426444 1.389083 2.774447 17 C 6.274326 6.311344 2.424313 2.771309 1.386320 18 C 6.730156 7.242625 2.801188 2.401803 2.403547 19 H 5.513633 6.729686 2.151828 1.084930 3.385534 20 H 5.322636 4.695882 2.154397 3.385575 1.085059 21 H 7.029214 8.182113 3.404362 2.146533 3.857195 22 H 6.868771 6.604019 3.402650 3.853993 2.143384 23 H 7.599768 8.130216 3.884111 3.384384 3.384817 24 H 3.325158 1.098223 5.369669 6.557784 5.414151 25 H 3.467785 1.092890 5.555482 6.706100 5.254011 26 C 1.523908 2.438759 6.054867 6.780245 6.503774 27 C 2.433896 1.521067 6.390157 7.319144 6.526321 28 H 6.294144 6.786723 5.556530 5.598997 4.874647 29 H 4.341346 3.167807 4.588636 5.615762 3.804018 30 H 2.774498 4.564394 3.565739 3.601568 4.027993 31 H 2.189422 3.411202 6.969581 7.574588 7.462937 32 H 2.161410 2.746084 6.026383 6.789663 6.606889 33 H 2.726597 2.152897 6.811946 7.669313 6.829183 34 H 1.093660 3.094406 5.338794 5.824529 5.664339 35 H 1.087437 3.605615 4.730251 5.093172 5.465679 36 H 6.016885 5.503843 5.554356 6.173796 4.533266 37 H 5.039906 6.428845 4.643211 4.303580 4.621661 38 C 5.290654 4.643775 3.084430 4.269030 3.508495 39 C 6.559946 5.785138 3.413956 4.516901 3.564717 40 C 5.290415 4.234867 4.324360 5.528074 4.676356 41 C 7.599502 6.452774 4.770567 5.880895 4.741327 42 H 6.892936 6.373670 2.966779 3.892498 3.083292 43 C 6.531362 5.104888 5.460201 6.690124 5.626547 44 H 4.537217 3.585311 4.624812 5.769862 5.089125 45 C 7.587685 6.159319 5.643518 6.839395 5.653929 46 H 8.574695 7.419459 5.337489 6.348127 5.182452 47 H 6.830644 5.226669 6.408285 7.643839 6.574154 48 H 8.556053 6.961212 6.684933 7.875454 6.615611 49 H 4.733752 5.529798 2.712763 3.044668 4.000495 50 H 3.411657 2.178034 7.262482 8.249947 7.392904 16 17 18 19 20 16 C 0.000000 17 C 2.403827 0.000000 18 C 1.386865 1.389494 0.000000 19 H 2.138626 3.856176 3.379622 0.000000 20 H 3.859435 2.137249 3.382019 4.289793 0.000000 21 H 1.082755 3.386442 2.145713 2.459161 4.942189 22 H 3.385339 1.082700 2.147027 4.938856 2.457001 23 H 2.144838 2.146635 1.082940 4.273088 4.273894 24 H 7.570120 6.595625 7.583752 6.865704 4.755396 25 H 7.456220 6.172512 7.218373 7.208637 4.566874 26 C 7.777720 7.530100 8.111589 6.786860 6.280521 27 C 8.226297 7.520480 8.312670 7.530423 6.084458 28 H 5.004228 4.169105 4.243244 6.398914 5.228539 29 H 5.954250 4.275689 5.364494 6.401086 3.226557 30 H 4.085854 4.459479 4.484278 3.801323 4.498750 31 H 8.532879 8.426278 8.919280 7.505118 7.298528 32 H 7.919997 7.756949 8.349297 6.700773 6.362441 33 H 8.433633 7.667845 8.428464 7.944660 6.424161 34 H 6.533892 6.383096 6.785068 5.957365 5.670050 35 H 6.058158 6.368251 6.630254 4.945762 5.608934 36 H 5.943673 4.202523 5.004608 7.093163 4.342049 37 H 3.933225 4.272649 3.910218 4.769951 5.272320 38 C 5.434917 4.857073 5.676755 4.519415 3.138322 39 C 5.485941 4.731303 5.577102 4.891381 3.189986 40 C 6.728723 6.044249 6.946997 5.705892 4.124306 41 C 6.782080 5.820172 6.757646 6.260525 4.190720 42 H 4.710962 4.067962 4.786771 4.344839 2.966450 43 C 7.823253 6.931787 7.928109 6.916413 4.940547 44 H 7.023057 6.470418 7.321135 5.854284 4.587048 45 C 7.846521 6.835249 7.845906 7.152957 4.968660 46 H 7.099964 6.079835 6.984046 6.777396 4.681798 47 H 8.803911 7.888665 8.911307 7.831599 5.842036 48 H 8.840597 7.736988 8.780641 8.201160 5.884022 49 H 4.428872 5.132307 5.305891 2.615490 4.346327 50 H 9.209207 8.441062 9.291714 8.434942 6.863854 21 22 23 24 25 21 H 0.000000 22 H 4.281494 0.000000 23 H 2.472954 2.473121 0.000000 24 H 8.509023 6.914262 8.530110 0.000000 25 H 8.408711 6.286344 8.028998 1.753290 0.000000 26 C 8.471727 8.061201 9.011149 2.917314 3.397849 27 C 9.035638 7.861889 9.173987 2.182037 2.219314 28 H 5.455341 4.006633 4.144641 7.622411 6.431421 29 H 6.916634 4.150134 5.993283 3.816722 2.480964 30 H 4.589689 5.168336 5.208284 5.263021 4.959903 31 H 9.147054 8.966700 9.780404 3.920152 4.276962 32 H 8.621930 8.352414 9.315069 2.805361 3.818406 33 H 9.212833 7.928593 9.202432 3.051097 2.436390 34 H 7.142929 6.892074 7.546550 3.989837 3.658484 35 H 6.598566 7.097235 7.513832 4.113384 4.470012 36 H 6.731252 3.714037 5.191447 6.256061 4.828475 37 H 4.168515 4.720190 4.125498 7.233837 6.481961 38 C 6.357093 5.463808 6.724760 4.081792 5.049863 39 C 6.405416 5.229029 6.546416 5.231138 6.012752 40 C 7.652333 6.559040 7.993679 3.408454 4.713922 41 C 7.701706 6.147021 7.665744 5.745226 6.591637 42 H 5.594138 4.613643 5.710207 5.964891 6.557033 43 C 8.767865 7.314115 8.935760 4.149428 5.429314 44 H 7.912927 7.025468 8.381466 2.725230 4.255115 45 C 8.789716 7.132766 8.790842 5.285371 6.333605 46 H 7.983786 6.313820 7.802212 6.747003 7.475772 47 H 9.748339 8.238231 9.922180 4.172654 5.569661 48 H 9.783244 7.949785 9.688770 6.040474 7.067696 49 H 5.017216 6.096962 6.356417 5.308535 6.235057 50 H 10.037832 8.750713 10.171182 2.426897 2.745166 26 27 28 29 30 26 C 0.000000 27 C 1.532931 0.000000 28 H 7.586623 7.429981 0.000000 29 H 5.049913 4.290020 4.277504 0.000000 30 H 4.297808 4.917283 4.278718 4.281101 0.000000 31 H 1.090372 2.184284 8.118814 5.905515 4.817162 32 H 1.093943 2.160462 8.327539 5.596355 4.807739 33 H 2.151359 1.091477 6.980921 4.157315 4.908359 34 H 2.140758 2.719809 5.686729 4.211839 2.600855 35 H 2.192785 3.416226 6.604247 5.142340 2.578554 36 H 6.992347 6.376240 2.473454 2.466729 4.941366 37 H 6.512700 6.859350 2.473186 4.938597 2.466201 38 C 5.760181 5.878377 7.973116 5.247579 5.581136 39 C 7.104090 7.120790 8.338605 5.833894 6.495761 40 C 5.378826 5.373407 8.790982 5.534456 6.234338 41 C 7.953640 7.810788 9.418511 6.592838 7.778543 42 H 7.632181 7.715982 7.952634 5.990580 6.377293 43 C 6.454465 6.254082 9.821429 6.328167 7.560073 44 H 4.440067 4.527018 8.782586 5.462465 5.890467 45 C 7.672077 7.430671 10.108903 6.817518 8.246166 46 H 8.990221 8.815440 9.862737 7.253208 8.549283 47 H 6.508900 6.223534 10.541147 6.822260 8.193972 48 H 8.543102 8.209296 11.013980 7.615027 9.297529 49 H 5.537857 6.313954 7.840176 6.308146 4.482816 50 H 2.192032 1.088446 8.446480 5.083801 5.986302 31 32 33 34 35 31 H 0.000000 32 H 1.758429 0.000000 33 H 2.465870 3.051570 0.000000 34 H 2.466158 3.050446 2.556455 0.000000 35 H 2.622861 2.493210 3.763027 1.768870 0.000000 36 H 7.681128 7.692111 5.960082 5.552441 6.658742 37 H 6.938894 7.165063 6.569692 4.516581 4.978325 38 C 6.799412 5.289916 6.677012 6.140368 5.349555 39 C 8.156292 6.673793 7.863503 7.334773 6.621114 40 C 6.402704 4.763838 6.293252 6.220277 5.475792 41 C 9.015112 7.457647 8.595665 8.396157 7.749621 42 H 8.668294 7.287851 8.375029 7.585209 6.876821 43 C 7.460952 5.805887 7.182627 7.438867 6.793697 44 H 5.427034 3.743827 5.513163 5.522971 4.740954 45 C 8.709026 7.085476 8.292575 8.442356 7.824529 46 H 10.057780 8.522884 9.561320 9.330414 8.715065 47 H 7.454273 5.798980 7.192400 7.750987 7.155703 48 H 9.565112 7.936820 9.072154 9.404523 8.833399 49 H 6.349532 5.075955 7.036102 5.583872 4.225447 50 H 2.593222 2.483789 1.758042 3.749190 4.302411 36 37 38 39 40 36 H 0.000000 37 H 4.281619 0.000000 38 C 7.130935 7.308534 0.000000 39 C 7.460323 7.900465 1.396467 0.000000 40 C 7.705849 8.169858 1.397126 2.397028 0.000000 41 C 8.288786 9.174680 2.423837 1.388544 2.771838 42 H 7.299902 7.518537 2.152734 1.084946 3.385292 43 C 8.510356 9.407262 2.424161 2.773089 1.387221 44 H 7.746089 8.016516 2.151424 3.384079 1.085075 45 C 8.780708 9.860662 2.800485 2.403721 2.402878 46 H 8.743923 9.751678 3.402110 2.145630 3.854624 47 H 9.116990 10.140044 3.402912 3.855910 2.145323 48 H 9.562057 10.879698 3.883273 3.385812 3.384548 49 H 7.826842 6.372914 2.764567 3.602908 3.599799 50 H 7.240709 7.946389 6.361888 7.598298 5.636650 41 42 43 44 45 41 C 0.000000 42 H 2.138770 0.000000 43 C 2.403116 3.857948 0.000000 44 H 3.856871 4.288169 2.138919 0.000000 45 C 1.387645 3.381545 1.388762 3.382021 0.000000 46 H 1.082791 2.458900 3.385207 4.939659 2.145406 47 H 3.384887 4.940766 1.082823 2.460869 2.146162 48 H 2.145791 4.274456 2.146131 4.274770 1.082789 49 H 4.841603 3.633303 4.838656 3.621641 5.354067 50 H 8.135917 8.300680 6.337145 4.740739 7.576661 46 47 48 49 50 46 H 0.000000 47 H 4.280306 0.000000 48 H 2.472649 2.472329 0.000000 49 H 5.630315 5.625890 6.403481 0.000000 50 H 9.153994 6.119054 8.254789 6.990899 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2380608 0.1885211 0.1291438 Leave Link 202 at Mon May 2 05:54:14 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.4468804601 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= 50 NActive= 50 NUniq= 50 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= -0.0044407336 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.4424397265 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3795 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.26D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 232 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 408.958 Ang**2 GePol: Cavity volume = 527.393 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095649838 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.4328747427 Hartrees. Leave Link 301 at Mon May 2 05:54:14 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62599 LenP2D= 133646. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.99D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 05:54:19 2016, MaxMem= 1073741824 cpu: 18.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 05:54:19 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000197 -0.000067 -0.000197 Rot= 1.000000 0.000012 0.000004 -0.000050 Ang= 0.01 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= -1558.85987608406 Leave Link 401 at Mon May 2 05:54:44 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43206075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 5.81D-15 for 3707 743. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-14 for 3505 1618. E= -1559.44615256747 DIIS: error= 3.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44615256747 IErMin= 1 ErrMin= 3.23D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.669 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=1.34D-03 OVMax= 2.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.70D-05 CP: 1.00D+00 E= -1559.44644336349 Delta-E= -0.000290796021 Rises=F Damp=F DIIS: error= 9.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44644336349 IErMin= 2 ErrMin= 9.08D-05 ErrMax= 9.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 2.31D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-01 0.105D+01 Coeff: -0.475D-01 0.105D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=4.91D-04 DE=-2.91D-04 OVMax= 1.09D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.72D-06 CP: 1.00D+00 1.09D+00 E= -1559.44645457020 Delta-E= -0.000011206714 Rises=F Damp=F DIIS: error= 8.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44645457020 IErMin= 3 ErrMin= 8.87D-05 ErrMax= 8.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-06 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-01 0.472D+00 0.585D+00 Coeff: -0.574D-01 0.472D+00 0.585D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=2.67D-04 DE=-1.12D-05 OVMax= 5.61D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 1.10D+00 7.30D-01 E= -1559.44646051383 Delta-E= -0.000005943623 Rises=F Damp=F DIIS: error= 9.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44646051383 IErMin= 4 ErrMin= 9.88D-06 ErrMax= 9.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 6.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02-0.109D-01 0.119D+00 0.899D+00 Coeff: -0.684D-02-0.109D-01 0.119D+00 0.899D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=8.71D-07 MaxDP=5.27D-05 DE=-5.94D-06 OVMax= 1.09D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.87D-07 CP: 1.00D+00 1.11D+00 8.19D-01 9.70D-01 E= -1559.44646072011 Delta-E= -0.000000206287 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44646072011 IErMin= 5 ErrMin= 4.72D-06 ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.364D-01 0.216D-01 0.445D+00 0.570D+00 Coeff: 0.262D-03-0.364D-01 0.216D-01 0.445D+00 0.570D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=2.28D-05 DE=-2.06D-07 OVMax= 4.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 1.11D+00 8.27D-01 1.04D+00 8.31D-01 E= -1559.44646076323 Delta-E= -0.000000043114 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44646076323 IErMin= 6 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 5.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.145D-01-0.744D-02 0.640D-01 0.242D+00 0.715D+00 Coeff: 0.106D-02-0.145D-01-0.744D-02 0.640D-01 0.242D+00 0.715D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=9.99D-08 MaxDP=5.54D-06 DE=-4.31D-08 OVMax= 1.35D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 1.11D+00 8.30D-01 1.05D+00 9.13D-01 CP: 8.77D-01 E= -1559.44646076730 Delta-E= -0.000000004077 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44646076730 IErMin= 7 ErrMin= 5.76D-07 ErrMax= 5.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-03-0.290D-02-0.460D-02-0.873D-02 0.510D-01 0.279D+00 Coeff-Com: 0.686D+00 Coeff: 0.399D-03-0.290D-02-0.460D-02-0.873D-02 0.510D-01 0.279D+00 Coeff: 0.686D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=1.99D-06 DE=-4.08D-09 OVMax= 5.71D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.11D+00 8.32D-01 1.06D+00 9.22D-01 CP: 9.59D-01 9.40D-01 E= -1559.44646076755 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44646076755 IErMin= 8 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 3.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-05 0.131D-02-0.909D-03-0.161D-01-0.196D-01 0.835D-03 Coeff-Com: 0.319D+00 0.715D+00 Coeff: -0.240D-05 0.131D-02-0.909D-03-0.161D-01-0.196D-01 0.835D-03 Coeff: 0.319D+00 0.715D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.67D-06 DE=-2.42D-10 OVMax= 2.49D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.11D+00 8.32D-01 1.06D+00 9.34D-01 CP: 9.67D-01 1.02D+00 7.82D-01 E= -1559.44646076757 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44646076757 IErMin= 9 ErrMin= 6.89D-08 ErrMax= 6.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-12 BMatP= 6.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-04 0.879D-03-0.118D-03-0.724D-02-0.135D-01-0.216D-01 Coeff-Com: 0.103D+00 0.352D+00 0.587D+00 Coeff: -0.316D-04 0.879D-03-0.118D-03-0.724D-02-0.135D-01-0.216D-01 Coeff: 0.103D+00 0.352D+00 0.587D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=1.75D-07 DE=-2.46D-11 OVMax= 7.35D-07 Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -1559.44646077 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0037 KE= 1.553644937283D+03 PE=-8.766894335895D+03 EE= 3.099370063102D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.00 (included in total energy above) Leave Link 502 at Mon May 2 07:14:43 2016, MaxMem= 1073741824 cpu: 19173.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 07:14:44 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.44598946D+02 Leave Link 801 at Mon May 2 07:14:44 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 07:14:44 2016, MaxMem= 1073741824 cpu: 0.1 (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 Mon May 2 07:14:44 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 07:14:44 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 07:14:44 2016, MaxMem= 1073741824 cpu: 0.2 (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= 72010 NPrTT= 221433 LenC2= 62599 LenP2D= 133646. 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 = 272 Leave Link 701 at Mon May 2 07:15:43 2016, MaxMem= 1073741824 cpu: 234.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 07:15:43 2016, MaxMem= 1073741824 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 Mon May 2 07:36:02 2016, MaxMem= 1073741824 cpu: 4869.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.68077109D-01-1.79346263D-01 6.38905506D-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 0.000176282 0.000148637 -0.000099438 2 6 0.000073031 -0.000020281 -0.000018594 3 6 0.000060742 -0.000193523 -0.000009321 4 6 0.000153795 0.000028851 0.000222883 5 6 -0.000037558 -0.000109153 -0.000048402 6 6 0.000136210 0.000049777 0.000175724 7 6 0.000034237 -0.000010472 0.000126828 8 8 0.000038908 0.000141552 0.000067757 9 14 -0.000059300 0.000147310 0.000082478 10 1 0.000090044 -0.000213276 0.000248470 11 6 -0.000778532 0.000235494 0.000004045 12 6 -0.001548729 0.000345694 0.000381465 13 6 -0.000018127 0.000017073 -0.000066011 14 6 0.000027824 0.000128679 -0.000047807 15 6 -0.000053812 -0.000047416 -0.000077680 16 6 0.000054404 0.000154480 -0.000099364 17 6 -0.000004211 -0.000056861 -0.000144807 18 6 0.000020120 0.000074804 -0.000133158 19 1 -0.000016359 -0.000037769 -0.000021968 20 1 0.000016873 0.000024641 -0.000005312 21 1 0.000005758 -0.000059071 0.000001363 22 1 0.000022135 0.000018914 0.000041702 23 1 0.000010164 -0.000019465 0.000039725 24 1 0.001981092 0.000460574 0.000182616 25 1 -0.000456564 0.000020305 -0.000819675 26 6 0.000618121 -0.000572975 0.000697958 27 6 -0.000123211 -0.002450425 -0.000872541 28 1 0.000008908 0.000014352 -0.000014256 29 1 -0.000126567 0.000100832 0.000180495 30 1 -0.000061462 -0.000008942 -0.000161620 31 1 0.000368442 0.000362797 -0.000193049 32 1 -0.000769232 -0.000185250 -0.000406163 33 1 0.000871505 0.000202900 0.000360514 34 1 0.000328750 0.000234826 0.000140903 35 1 -0.000064173 -0.000066425 -0.000302193 36 1 0.000040483 0.000007223 0.000154377 37 1 -0.000044701 -0.000036606 -0.000015872 38 6 0.000001077 0.000032739 0.000027512 39 6 -0.000022446 0.000036834 0.000001504 40 6 0.000026534 0.000031206 0.000087115 41 6 -0.000016591 0.000031098 0.000020200 42 1 0.000019174 -0.000009919 0.000003334 43 6 0.000032838 0.000028555 0.000097650 44 1 -0.000001122 0.000008878 -0.000035948 45 6 0.000011263 0.000022986 0.000065413 46 1 0.000010480 -0.000008029 -0.000001218 47 1 -0.000015543 0.000005675 -0.000030683 48 1 -0.000001849 -0.000008622 -0.000021102 49 1 0.000014068 -0.000010687 -0.000014137 50 1 -0.001033172 0.001007479 0.000248284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450425 RMS 0.000378913 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 07:36:02 2016, MaxMem= 1073741824 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 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 0.473729 1.626282 -0.087380 2 6 1.951448 0.694013 0.460938 3 6 2.174604 0.462624 1.813972 4 6 2.791272 0.105061 -0.478152 5 6 3.248883 -0.310768 2.226857 6 6 3.837813 -0.710484 -0.069251 7 6 4.075889 -0.907317 1.283576 8 8 -0.436442 0.965465 -1.301215 9 14 -1.242112 -0.486567 -1.298968 10 1 -0.338430 0.854995 0.856824 11 6 1.353731 2.732450 -1.371151 12 6 0.034347 3.144764 0.890429 13 6 -0.123052 -1.873878 -0.748753 14 6 0.525115 -2.659016 -1.704897 15 6 0.163890 -2.107956 0.600281 16 6 1.436776 -3.638572 -1.332211 17 6 1.078386 -3.079012 0.977947 18 6 1.717541 -3.844354 0.010257 19 1 0.319350 -2.502551 -2.758582 20 1 -0.323705 -1.513259 1.365749 21 1 1.929575 -4.236296 -2.088673 22 1 1.297809 -3.236962 2.026348 23 1 2.434080 -4.601109 0.304627 24 1 -1.063639 3.158197 0.872003 25 1 0.321489 2.972368 1.930735 26 6 0.699999 4.103743 -1.250789 27 6 0.625691 4.392727 0.252822 28 1 4.899379 -1.533090 1.603709 29 1 1.493437 0.875298 2.550424 30 1 2.617127 0.267779 -1.535658 31 1 1.250362 4.880371 -1.782636 32 1 -0.310653 4.078914 -1.668734 33 1 1.635326 4.560748 0.631937 34 1 2.402767 2.818361 -1.074106 35 1 1.314833 2.327133 -2.379478 36 1 3.429073 -0.466946 3.282850 37 1 4.469000 -1.189009 -0.807313 38 6 -2.772087 -0.379135 -0.236830 39 6 -3.341780 -1.519840 0.332698 40 6 -3.403989 0.849183 -0.027313 41 6 -4.504481 -1.437657 1.087303 42 1 -2.868892 -2.486277 0.193108 43 6 -4.565650 0.937323 0.725784 44 1 -2.980911 1.750645 -0.458312 45 6 -5.117250 -0.208317 1.284270 46 1 -4.930619 -2.332085 1.524158 47 1 -5.041401 1.897881 0.879066 48 1 -6.023003 -0.141556 1.873835 49 1 -1.593728 -0.719585 -2.714408 50 1 0.040106 5.282855 0.475259 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.33342 NET REACTION COORDINATE UP TO THIS POINT = 6.02086 # 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 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon May 2 07:36:03 2016, MaxMem= 1073741824 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 0.476331 1.622974 -0.086545 2 6 0 1.956332 0.693387 0.464608 3 6 0 2.173141 0.457101 1.818330 4 6 0 2.800965 0.107482 -0.472081 5 6 0 3.246695 -0.315943 2.233924 6 6 0 3.846068 -0.708956 -0.060507 7 6 0 4.078681 -0.909034 1.292681 8 8 0 -0.438772 0.969067 -1.297872 9 14 0 -1.244088 -0.483374 -1.297390 10 1 0 -0.326858 0.844208 0.863001 11 6 0 1.359130 2.726265 -1.370779 12 6 0 0.024876 3.143301 0.882181 13 6 0 -0.123827 -1.871367 -0.751829 14 6 0 0.526454 -2.651766 -1.710506 15 6 0 0.162311 -2.110095 0.596549 16 6 0 1.439604 -3.631052 -1.340764 17 6 0 1.078253 -3.080994 0.971267 18 6 0 1.719649 -3.841410 0.001195 19 1 0 0.321390 -2.491499 -2.763911 20 1 0 -0.327015 -1.519055 1.363718 21 1 0 1.934418 -4.224685 -2.099379 22 1 0 1.297194 -3.242574 2.019248 23 1 0 2.437671 -4.597801 0.293060 24 1 0 -1.065621 3.161316 0.862558 25 1 0 0.307827 2.976941 1.921316 26 6 0 0.695699 4.090768 -1.261682 27 6 0 0.610377 4.387373 0.239294 28 1 0 4.901403 -1.534839 1.615074 29 1 0 1.486557 0.865171 2.553516 30 1 0 2.632193 0.272700 -1.530384 31 1 0 1.242090 4.867999 -1.797132 32 1 0 -0.313885 4.050281 -1.688392 33 1 0 1.616852 4.574277 0.623875 34 1 0 2.405615 2.824357 -1.064320 35 1 0 1.332467 2.315534 -2.377795 36 1 0 3.421849 -0.475584 3.290787 37 1 0 4.480844 -1.185560 -0.796754 38 6 0 -2.772517 -0.376456 -0.233687 39 6 0 -3.343084 -1.517429 0.334291 40 6 0 -3.402706 0.852352 -0.021803 41 6 0 -4.505227 -1.435101 1.089699 42 1 0 -2.871403 -2.484181 0.192773 43 6 0 -4.563876 0.940578 0.732029 44 1 0 -2.978899 1.754072 -0.451672 45 6 0 -5.116485 -0.205370 1.288900 46 1 0 -4.932211 -2.329675 1.525390 47 1 0 -5.038501 1.901477 0.887071 48 1 0 -6.021899 -0.138448 1.878969 49 1 0 -1.597439 -0.712229 -2.713150 50 1 0 0.005303 5.273701 0.449882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832568 0.000000 3 C 2.804813 1.391187 0.000000 4 C 2.801657 1.390711 2.400496 0.000000 5 C 4.101084 2.411278 1.386662 2.774964 0.000000 6 C 4.098012 2.411103 2.772797 1.388598 2.403772 7 C 4.614136 2.785287 2.402855 2.404214 1.389207 8 O 1.652973 2.986446 4.098160 3.452558 5.263791 9 Si 2.977026 3.838241 4.719074 4.170456 5.715360 10 H 1.467388 2.322589 2.704164 3.479725 3.999457 11 C 1.909409 2.803193 3.997767 3.121630 5.080533 12 C 1.858397 3.147534 3.564701 4.330924 4.916676 13 C 3.607382 3.519196 4.159753 3.542388 4.763873 14 C 4.573091 4.238599 4.982902 3.784250 5.330507 15 C 3.808022 3.330980 3.482339 3.608617 3.925990 16 C 5.486870 4.714568 5.218328 4.072414 5.199415 17 C 4.858867 3.908155 3.799264 3.900945 3.733891 18 C 5.604732 4.564554 4.688798 4.121526 4.443631 19 H 4.911332 4.820775 5.755011 4.260925 6.186178 20 H 3.552601 3.304084 3.219106 3.974927 3.869901 21 H 6.353945 5.546344 6.109381 4.708149 5.981458 22 H 5.364861 4.282891 3.807262 4.437446 3.523039 23 H 6.533682 5.315806 5.286630 4.780911 4.770302 24 H 2.375902 3.921892 4.326183 5.104670 5.706842 25 H 2.427577 3.170834 3.136814 4.491980 4.424676 26 C 2.742093 4.013909 4.987268 4.574077 6.176240 27 C 2.786763 3.938007 4.514713 4.860268 5.748905 28 H 5.696363 3.868075 3.384162 3.386041 2.146332 29 H 2.926559 2.147961 1.085550 3.384672 2.143655 30 H 2.925004 2.147966 3.385057 1.084336 3.859290 31 H 3.747357 4.801354 5.778793 5.181542 6.865938 32 H 3.013665 4.588903 5.602976 5.169852 6.864853 33 H 3.242788 3.898964 4.322884 4.749264 5.400269 34 H 2.474167 2.660923 3.737327 2.808640 4.631124 35 H 2.542132 3.331640 4.665616 3.265536 5.644191 36 H 4.948373 3.391389 2.144132 3.858062 1.083109 37 H 4.942508 3.390374 3.855190 2.144612 3.385907 38 C 3.817641 4.898387 5.418960 5.599530 6.505665 39 C 4.962576 5.743561 6.043995 6.406240 6.962568 40 C 3.955374 5.383415 5.884929 6.264433 7.118128 41 C 5.962490 6.831760 6.979394 7.628838 7.915431 42 H 5.306040 5.786005 6.061435 6.271723 6.804312 43 C 5.151642 6.530370 6.841141 7.508983 8.052301 44 H 3.476941 5.130412 5.777418 6.009868 7.089105 45 C 6.042705 7.177183 7.338788 8.116955 8.417130 46 H 6.890145 7.597117 7.637930 8.350548 8.452907 47 H 5.607037 7.110952 7.413585 8.156160 8.681902 48 H 7.013761 8.145215 8.216875 9.134049 9.277086 49 H 4.080778 4.970231 6.009902 5.004026 6.935144 50 H 3.719870 4.978555 5.456356 5.946055 6.703250 6 7 8 9 10 6 C 0.000000 7 C 1.387536 0.000000 8 O 4.765154 5.535847 0.000000 9 Si 5.243135 5.934772 1.660758 0.000000 10 H 4.547362 4.761014 2.167369 2.696493 0.000000 11 C 4.438741 5.263589 2.515057 4.133269 3.372605 12 C 5.507274 5.746587 3.113663 4.417417 2.325922 13 C 4.193947 4.771496 2.909538 1.865246 3.165951 14 C 4.185313 4.967349 3.769928 2.829737 4.424129 15 C 3.995620 4.155129 3.664883 2.865516 3.006358 16 C 3.996095 4.616183 4.969027 4.136661 5.291968 17 C 3.788393 3.717968 4.883989 4.157848 4.170524 18 C 3.786519 3.978919 5.430197 4.663310 5.185163 19 H 4.786356 5.751292 3.834401 2.938363 4.970076 20 H 4.483224 4.448295 3.645175 2.999192 2.415726 21 H 4.491297 5.205523 5.766238 4.974283 6.291481 22 H 4.152271 3.702698 5.635138 5.007134 4.547113 23 H 4.151109 4.159226 6.464906 5.745728 6.130491 24 H 6.321056 6.573933 3.141076 4.240400 2.432028 25 H 5.480202 5.451176 3.866800 4.974162 2.464022 26 C 5.865578 6.554949 3.321649 4.968584 4.012487 27 C 6.044184 6.417997 3.892097 5.433656 3.717720 28 H 2.145550 1.082793 6.578166 6.881503 5.793116 29 H 3.857238 3.384762 4.307073 4.909631 2.479265 30 H 2.144220 3.385042 3.157502 3.956197 3.848493 31 H 6.395233 7.139138 4.275071 5.921826 5.072357 32 H 6.527294 7.264725 3.108373 4.644587 4.097399 33 H 5.774975 6.047694 4.573428 6.120137 4.212909 34 H 3.945485 4.721526 3.403995 4.931099 3.886124 35 H 4.564598 5.604634 2.473155 3.954719 3.926948 36 H 3.386089 2.147496 6.168242 6.543883 4.657123 37 H 1.082659 2.145679 5.394086 5.789521 5.476198 38 C 6.629195 7.039343 2.896427 1.865205 2.945165 39 C 7.245233 7.508079 4.157120 2.852619 3.867103 40 C 7.415114 7.797532 3.229068 2.840936 3.200592 41 C 8.461347 8.602408 5.293069 4.151988 4.765020 42 H 6.952696 7.210724 4.479356 2.978584 4.242887 43 C 8.606756 8.856025 4.597586 4.143329 4.240137 44 H 7.266340 7.742372 2.790078 2.954822 3.096698 45 C 9.077547 9.222051 5.472813 4.664937 4.921741 46 H 9.066421 9.125160 6.248480 4.997916 5.632191 47 H 9.308482 9.549162 5.176956 4.985674 4.828869 48 H 10.072925 10.146883 6.518452 5.747669 5.867819 49 H 6.055435 6.950090 2.484407 1.477027 4.101918 50 H 7.127705 7.451774 4.667090 6.144742 4.461100 11 12 13 14 15 11 C 0.000000 12 C 2.651412 0.000000 13 C 4.870367 5.276268 0.000000 14 C 5.452704 6.368392 1.396764 0.000000 15 C 5.356597 5.262951 1.398925 2.397604 0.000000 16 C 6.357897 7.268756 2.426449 1.389083 2.774521 17 C 6.268040 6.313430 2.424306 2.771394 1.386365 18 C 6.719124 7.241173 2.801164 2.401850 2.403580 19 H 5.499344 6.718102 2.152035 1.085080 3.385774 20 H 5.323843 4.700348 2.154286 3.385601 1.085043 21 H 7.012668 8.174550 3.404463 2.146545 3.857444 22 H 6.864631 6.609926 3.402702 3.854109 2.143488 23 H 7.587724 8.129780 3.884136 3.384387 3.384974 24 H 3.325129 1.090822 5.368530 6.553418 5.419073 25 H 3.464963 1.089742 5.553208 6.702259 5.258719 26 C 1.521155 2.438000 6.039753 6.759575 6.495246 27 C 2.431512 1.517837 6.379123 7.304673 6.522691 28 H 6.294444 6.797253 5.564928 5.607779 4.881322 29 H 4.345113 3.181156 4.583371 5.610038 3.799416 30 H 2.768780 4.567158 3.577543 3.608197 4.037558 31 H 2.186893 3.410999 6.955389 7.554238 7.455832 32 H 2.157053 2.746856 5.998265 6.754561 6.587712 33 H 2.731340 2.156108 6.816806 7.671636 6.840853 34 H 1.094838 3.091685 5.342803 5.825524 5.669190 35 H 1.087884 3.608662 4.721726 5.076318 5.459137 36 H 6.019705 5.516986 5.555428 6.175112 4.533777 37 H 5.037557 6.435334 4.655679 4.315310 4.630959 38 C 5.290592 4.632414 3.085253 4.270977 3.508278 39 C 6.559498 5.776309 3.415925 4.521199 3.564804 40 C 5.292104 4.220658 4.324654 5.528911 4.676302 41 C 7.600105 6.444118 4.772653 5.885511 4.741807 42 H 6.891360 6.366496 2.969341 3.898202 3.083244 43 C 6.533948 5.092266 5.461035 6.691964 5.626883 44 H 4.539649 3.568163 4.624428 5.769192 5.088984 45 C 7.589595 6.149196 5.645064 6.842810 5.654469 46 H 8.575039 7.412146 5.340069 6.353880 5.183158 47 H 6.834313 5.213438 6.408928 7.645139 6.574615 48 H 8.558448 6.951759 6.686655 7.879214 6.616377 49 H 4.729323 5.515744 2.713284 3.045985 4.000607 50 H 3.411318 2.173907 7.246570 8.231155 7.386922 16 17 18 19 20 16 C 0.000000 17 C 2.403877 0.000000 18 C 1.386913 1.389482 0.000000 19 H 2.138768 3.856411 3.379822 0.000000 20 H 3.859494 2.137393 3.382105 4.289918 0.000000 21 H 1.082930 3.386726 2.146027 2.459145 4.942423 22 H 3.385392 1.082732 2.147001 4.939121 2.457294 23 H 2.144790 2.146785 1.082991 4.273198 4.274164 24 H 7.567500 6.601095 7.585370 6.857799 4.764722 25 H 7.455713 6.180188 7.222881 7.201068 4.574705 26 C 7.757974 7.521075 8.097084 6.761881 6.277642 27 C 8.214582 7.518724 8.306627 7.511434 6.085140 28 H 5.011501 4.173914 4.248345 6.408371 5.234480 29 H 5.948416 4.271117 5.359159 6.395302 3.223228 30 H 4.086258 4.463211 4.483789 3.808175 4.510335 31 H 8.513587 8.418870 8.905944 7.479610 7.297090 32 H 7.886600 7.737372 8.322785 6.659971 6.350831 33 H 8.439115 7.682053 8.439317 7.942324 6.438531 34 H 6.533139 6.385818 6.785154 5.957426 5.676959 35 H 6.037284 6.356363 6.611918 4.927365 5.608643 36 H 5.944539 4.202473 5.004766 7.094796 4.342397 37 H 3.940244 4.277405 3.913369 4.782911 5.281511 38 C 5.436909 4.857455 5.678083 4.521914 3.136514 39 C 5.490657 4.732726 5.580601 4.896533 3.186910 40 C 6.729676 6.044535 6.947694 5.706960 4.123484 41 C 6.787515 5.822220 6.761971 6.265981 4.188030 42 H 4.717184 4.069646 4.791297 4.351547 2.962514 43 C 7.825474 6.932814 7.929957 6.918568 4.939618 44 H 7.022337 6.470170 7.320578 5.853480 4.587100 45 C 7.850651 6.837023 7.849312 7.156965 4.966930 46 H 7.106930 6.082534 6.989690 6.784145 4.678790 47 H 8.805564 7.889663 8.912806 7.833029 5.841689 48 H 8.845280 7.739164 8.784619 8.205516 5.882454 49 H 4.430192 5.132768 5.306837 2.617305 4.345780 50 H 9.195557 8.439431 9.285772 8.409918 6.862002 21 22 23 24 25 21 H 0.000000 22 H 4.281785 0.000000 23 H 2.473104 2.473268 0.000000 24 H 8.504488 6.923195 8.532367 0.000000 25 H 8.406854 6.298477 8.035184 1.743938 0.000000 26 C 8.448841 8.056314 8.996828 2.911791 3.394485 27 C 9.021642 7.864862 9.169256 2.168097 2.215864 28 H 5.462181 4.008745 4.147220 7.630566 6.445998 29 H 6.910618 4.146670 5.988184 3.826909 2.499731 30 H 4.586623 5.171002 5.204284 5.267268 4.962845 31 H 9.124010 8.963771 9.767277 3.913087 4.275020 32 H 8.584803 8.338340 9.289055 2.804053 3.816880 33 H 9.216218 7.946849 9.214673 3.041232 2.438930 34 H 7.140193 6.895262 7.545326 3.984455 3.652125 35 H 6.573760 7.087157 7.493273 4.118989 4.468747 36 H 6.732169 3.713112 5.191113 6.265838 4.846908 37 H 4.173415 4.721948 4.123789 7.239608 6.490639 38 C 6.359631 5.463781 6.726313 4.078122 5.037642 39 C 6.411241 5.229473 6.550383 5.230350 6.003929 40 C 7.653595 6.559221 7.994581 3.402261 4.696557 41 C 7.708503 6.148099 7.670798 5.745392 6.582036 42 H 5.601716 4.613933 5.715218 5.964989 6.551276 43 C 8.770669 7.314906 8.938009 4.145661 5.412455 44 H 7.912089 7.025446 8.380940 2.714437 4.234271 45 C 8.794916 7.133954 8.794909 5.284490 6.320618 46 H 7.992535 6.315281 7.808854 6.748396 7.468262 47 H 9.750402 8.239182 9.924042 4.167921 5.550631 48 H 9.789155 7.951377 9.693568 6.040383 7.054989 49 H 5.018772 6.097306 6.357443 5.298384 6.222403 50 H 10.021954 8.755503 10.167968 2.404028 2.744402 26 27 28 29 30 26 C 0.000000 27 C 1.532379 0.000000 28 H 7.590199 7.441658 0.000000 29 H 5.058228 4.304559 4.278072 0.000000 30 H 4.289505 4.914269 4.279067 4.282726 0.000000 31 H 1.090568 2.185657 8.125888 5.916970 4.808359 32 H 1.096805 2.164224 8.325004 5.601813 4.793169 33 H 2.153515 1.093539 7.006572 4.183056 4.916840 34 H 2.136951 2.713911 5.693039 4.215663 2.603748 35 H 2.191492 3.415127 6.595883 5.142483 2.565261 36 H 7.000603 6.392522 2.473685 2.467093 4.942385 37 H 6.510232 6.863782 2.473010 4.939186 2.466221 38 C 5.748164 5.861890 7.978021 5.239261 5.595867 39 C 7.093008 7.106727 8.343397 5.824704 6.510416 40 C 5.368572 5.354380 8.794105 5.526059 6.247546 41 C 7.944423 7.797038 9.421818 6.582970 7.792573 42 H 7.620341 7.703454 7.958687 5.981896 6.392122 43 C 6.446837 6.236672 9.823389 6.319117 7.572846 44 H 4.429327 4.504954 8.785644 5.455419 5.902749 45 C 7.664447 7.415653 10.110982 6.807751 8.259475 46 H 8.981271 8.803015 9.866093 7.243250 8.563313 47 H 6.503167 6.205571 10.542293 6.813762 8.205885 48 H 8.536748 8.195039 11.015356 7.605207 9.310534 49 H 5.516704 6.292641 7.851443 6.303729 4.500979 50 H 2.192129 1.093636 8.466741 5.104364 5.985986 31 32 33 34 35 31 H 0.000000 32 H 1.761121 0.000000 33 H 2.467386 3.057596 0.000000 34 H 2.463184 3.047628 2.556242 0.000000 35 H 2.619240 2.488996 3.767336 1.770809 0.000000 36 H 7.693643 7.696193 5.989285 5.557814 6.654974 37 H 6.938001 7.155311 6.587591 4.523008 4.966853 38 C 6.787175 5.268495 6.671711 6.143957 5.356763 39 C 8.144966 6.653321 7.860897 7.338580 6.626296 40 C 6.391506 4.748167 6.282165 6.221916 5.487574 41 C 9.005250 7.441408 8.591244 8.398959 7.756897 42 H 8.656506 7.264907 8.375685 7.589978 6.878779 43 C 7.451881 5.795784 7.170555 7.439711 6.806495 44 H 5.415123 3.728854 5.498298 5.523933 4.755320 45 C 8.700238 7.073881 8.284027 8.443866 7.835087 46 H 10.048267 8.506537 9.558636 9.333506 8.721182 47 H 7.446544 5.794166 7.176827 7.750774 7.170776 48 H 9.557393 7.927984 9.062867 9.405538 8.844703 49 H 6.327793 5.037772 7.029548 5.590217 4.226602 50 H 2.596789 2.484120 1.765378 3.748813 4.302079 36 37 38 39 40 36 H 0.000000 37 H 4.281767 0.000000 38 C 7.127546 7.320037 0.000000 39 C 7.455912 7.912221 1.396411 0.000000 40 C 7.701378 8.179487 1.397141 2.397127 0.000000 41 C 8.282753 9.185339 2.423708 1.388523 2.771900 42 H 7.296381 7.531342 2.152707 1.084951 3.385377 43 C 8.504385 9.416188 2.424078 2.773145 1.387214 44 H 7.742541 8.025477 2.151571 3.384241 1.085126 45 C 8.774036 9.870129 2.800308 2.403691 2.402864 46 H 8.737540 9.762528 3.402013 2.145644 3.854671 47 H 9.110751 10.148053 3.402904 3.856024 2.145353 48 H 9.554646 10.888689 3.883097 3.385804 3.384492 49 H 7.829209 6.390786 2.764289 3.603127 3.598646 50 H 7.266210 7.956547 6.333074 7.572616 5.602262 41 42 43 44 45 41 C 0.000000 42 H 2.138791 0.000000 43 C 2.403169 3.858010 0.000000 44 H 3.856984 4.288315 2.138942 0.000000 45 C 1.387644 3.381548 1.388769 3.382052 0.000000 46 H 1.082777 2.458999 3.385211 4.939756 2.145357 47 H 3.384995 4.940886 1.082881 2.460878 2.146241 48 H 2.145821 4.274499 2.146066 4.274735 1.082790 49 H 4.841429 3.634169 4.837436 3.620132 5.353223 50 H 8.109394 8.278060 6.303408 4.701708 7.546978 46 47 48 49 50 46 H 0.000000 47 H 4.280350 0.000000 48 H 2.472633 2.472292 0.000000 49 H 5.630459 5.624407 6.402548 0.000000 50 H 9.129463 6.083008 8.225619 6.957365 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2384535 0.1882591 0.1292266 Leave Link 202 at Mon May 2 07:36:04 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.6654686333 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= 50 NActive= 50 NUniq= 50 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= -0.0044429615 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.6610256718 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3794 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.19% GePol: Cavity surface area = 408.873 Ang**2 GePol: Cavity volume = 527.303 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095688527 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.6514568191 Hartrees. Leave Link 301 at Mon May 2 07:36:04 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62597 LenP2D= 133653. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 6.01D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1045 1045 1045 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 07:36:09 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 07:36:09 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000146 -0.000088 -0.000223 Rot= 1.000000 0.000016 0.000028 -0.000057 Ang= 0.01 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= -1558.86018909194 Leave Link 401 at Mon May 2 07:36:34 2016, MaxMem= 1073741824 cpu: 100.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43183308. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 5.98D-15 for 3130 515. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-14 for 3504 1621. E= -1559.44617659828 DIIS: error= 3.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44617659828 IErMin= 1 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.668 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=1.18D-03 OVMax= 3.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.80D-05 CP: 1.00D+00 E= -1559.44646966392 Delta-E= -0.000293065646 Rises=F Damp=F DIIS: error= 9.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44646966392 IErMin= 2 ErrMin= 9.48D-05 ErrMax= 9.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-06 BMatP= 2.28D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.106D+01 Coeff: -0.555D-01 0.106D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=5.46D-04 DE=-2.93D-04 OVMax= 1.62D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.81D-06 CP: 1.00D+00 1.10D+00 E= -1559.44648285095 Delta-E= -0.000013187027 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44648285095 IErMin= 3 ErrMin= 7.23D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 9.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-01 0.464D+00 0.595D+00 Coeff: -0.590D-01 0.464D+00 0.595D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=2.81D-04 DE=-1.32D-05 OVMax= 4.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 1.13D+00 7.94D-01 E= -1559.44648804855 Delta-E= -0.000005197602 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44648804855 IErMin= 4 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 5.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-02-0.398D-02 0.153D+00 0.860D+00 Coeff: -0.817D-02-0.398D-02 0.153D+00 0.860D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=7.65D-05 DE=-5.20D-06 OVMax= 2.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.94D-07 CP: 1.00D+00 1.14D+00 9.34D-01 9.40D-01 E= -1559.44648832933 Delta-E= -0.000000280773 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44648832933 IErMin= 5 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.486D-01 0.249D-01 0.477D+00 0.545D+00 Coeff: 0.116D-02-0.486D-01 0.249D-01 0.477D+00 0.545D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=2.34D-05 DE=-2.81D-07 OVMax= 8.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.22D-07 CP: 1.00D+00 1.14D+00 9.44D-01 1.04D+00 7.98D-01 E= -1559.44648843309 Delta-E= -0.000000103764 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44648843309 IErMin= 6 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.189D-01-0.946D-02 0.818D-01 0.197D+00 0.748D+00 Coeff: 0.143D-02-0.189D-01-0.946D-02 0.818D-01 0.197D+00 0.748D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=8.65D-06 DE=-1.04D-07 OVMax= 2.43D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.14D+00 9.55D-01 1.06D+00 8.68D-01 CP: 9.40D-01 E= -1559.44648843861 Delta-E= -0.000000005522 Rises=F Damp=F DIIS: error= 6.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44648843861 IErMin= 7 ErrMin= 6.55D-07 ErrMax= 6.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-10 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-03-0.301D-02-0.651D-02-0.115D-01 0.259D-01 0.303D+00 Coeff-Com: 0.692D+00 Coeff: 0.487D-03-0.301D-02-0.651D-02-0.115D-01 0.259D-01 0.303D+00 Coeff: 0.692D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=5.45D-06 DE=-5.52D-09 OVMax= 1.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.14D+00 9.58D-01 1.06D+00 8.83D-01 CP: 1.06D+00 9.52D-01 E= -1559.44648843903 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44648843903 IErMin= 8 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-11 BMatP= 5.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-04 0.199D-02-0.138D-02-0.190D-01-0.220D-01 0.451D-02 Coeff-Com: 0.302D+00 0.734D+00 Coeff: -0.335D-04 0.199D-02-0.138D-02-0.190D-01-0.220D-01 0.451D-02 Coeff: 0.302D+00 0.734D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=1.55D-06 DE=-4.15D-10 OVMax= 4.35D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.14D+00 9.59D-01 1.06D+00 8.95D-01 CP: 1.08D+00 1.05D+00 9.31D-01 E= -1559.44648843931 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44648843931 IErMin= 9 ErrMin= 8.74D-08 ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 9.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-04 0.125D-02-0.140D-03-0.839D-02-0.130D-01-0.245D-01 Coeff-Com: 0.903D-01 0.356D+00 0.598D+00 Coeff: -0.585D-04 0.125D-02-0.140D-03-0.839D-02-0.130D-01-0.245D-01 Coeff: 0.903D-01 0.356D+00 0.598D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=6.19D-09 MaxDP=5.03D-07 DE=-2.81D-10 OVMax= 1.06D-06 Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -1559.44648844 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0037 KE= 1.553648160145D+03 PE=-8.767327786218D+03 EE= 3.099581680814D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.00 (included in total energy above) Leave Link 502 at Mon May 2 08:57:04 2016, MaxMem= 1073741824 cpu: 19299.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 08:57:04 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.44565899D+02 Leave Link 801 at Mon May 2 08:57:04 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 08:57:05 2016, MaxMem= 1073741824 cpu: 0.1 (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 Mon May 2 08:57:05 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 08:57:05 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 08:57:05 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62597 LenP2D= 133653. 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 = 279 Leave Link 701 at Mon May 2 08:58:04 2016, MaxMem= 1073741824 cpu: 233.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 08:58:04 2016, MaxMem= 1073741824 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 Mon May 2 09:18:23 2016, MaxMem= 1073741824 cpu: 4869.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.57689028D-01-1.83098138D-01 6.35551045D-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 0.000211109 -0.000332068 0.000424033 2 6 0.000087879 -0.000123524 0.000225198 3 6 -0.000165780 -0.000049518 0.000095551 4 6 0.000198991 0.000079684 0.000044417 5 6 -0.000114166 -0.000078806 0.000241553 6 6 0.000167930 0.000070030 0.000181612 7 6 0.000019831 -0.000003276 0.000199310 8 8 -0.000135085 -0.000165020 0.000054497 9 14 -0.000087987 0.000158087 -0.000042136 10 1 -0.000156045 0.000366475 -0.000385608 11 6 0.000881183 -0.000558882 0.000466618 12 6 0.001954258 -0.000654792 -0.000761279 13 6 -0.000014408 0.000016114 -0.000056749 14 6 0.000025843 0.000162568 -0.000110634 15 6 -0.000023786 -0.000080974 -0.000074127 16 6 0.000083561 0.000143242 -0.000191383 17 6 0.000003983 -0.000058031 -0.000135494 18 6 0.000050167 0.000059555 -0.000176756 19 1 -0.000001502 -0.000055100 0.000078223 20 1 0.000030608 0.000003818 0.000008818 21 1 -0.000048634 -0.000014675 0.000105828 22 1 0.000010687 0.000025732 0.000020049 23 1 -0.000024973 0.000003775 0.000054613 24 1 -0.002652483 -0.000540117 -0.000132255 25 1 0.000462901 -0.000145992 0.001097001 26 6 -0.001440648 -0.000245571 -0.000753335 27 6 -0.000782309 0.002515082 -0.000430334 28 1 -0.000049221 0.000037800 -0.000070427 29 1 0.000187998 -0.000032101 -0.000216513 30 1 -0.000059564 -0.000005837 0.000081081 31 1 0.000163142 0.000447638 0.000038229 32 1 0.000662130 0.000443234 0.000568506 33 1 -0.000486569 -0.000043082 -0.000107841 34 1 -0.000192068 -0.000231243 -0.000144754 35 1 -0.000078016 -0.000029573 -0.000008364 36 1 -0.000001171 0.000080036 -0.000194550 37 1 -0.000074090 -0.000008376 -0.000057360 38 6 -0.000023919 0.000035071 0.000048442 39 6 -0.000043717 0.000019719 0.000017357 40 6 0.000007913 0.000042358 0.000076057 41 6 -0.000033668 0.000033130 0.000029963 42 1 0.000015554 -0.000010413 0.000003181 43 6 0.000021409 0.000052994 0.000102886 44 1 -0.000005445 -0.000042633 -0.000019260 45 6 0.000004726 0.000047884 0.000073590 46 1 0.000010630 -0.000018747 0.000000777 47 1 -0.000000757 -0.000032647 -0.000031730 48 1 -0.000000542 -0.000019143 -0.000018424 49 1 0.000027404 -0.000040617 0.000017645 50 1 0.001406716 -0.001223274 -0.000235724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652483 RMS 0.000456873 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 09:18:23 2016, MaxMem= 1073741824 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 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 0.476331 1.622974 -0.086545 2 6 1.956332 0.693387 0.464608 3 6 2.173141 0.457101 1.818330 4 6 2.800965 0.107482 -0.472081 5 6 3.246695 -0.315943 2.233924 6 6 3.846068 -0.708956 -0.060507 7 6 4.078681 -0.909034 1.292681 8 8 -0.438772 0.969067 -1.297872 9 14 -1.244088 -0.483374 -1.297390 10 1 -0.326858 0.844208 0.863001 11 6 1.359130 2.726265 -1.370779 12 6 0.024876 3.143301 0.882181 13 6 -0.123827 -1.871367 -0.751829 14 6 0.526454 -2.651766 -1.710506 15 6 0.162311 -2.110095 0.596549 16 6 1.439604 -3.631052 -1.340764 17 6 1.078253 -3.080994 0.971267 18 6 1.719649 -3.841410 0.001195 19 1 0.321390 -2.491499 -2.763911 20 1 -0.327015 -1.519055 1.363718 21 1 1.934418 -4.224685 -2.099379 22 1 1.297194 -3.242574 2.019248 23 1 2.437671 -4.597801 0.293060 24 1 -1.065621 3.161316 0.862558 25 1 0.307827 2.976941 1.921316 26 6 0.695699 4.090768 -1.261682 27 6 0.610377 4.387373 0.239294 28 1 4.901403 -1.534839 1.615074 29 1 1.486557 0.865171 2.553516 30 1 2.632193 0.272700 -1.530384 31 1 1.242090 4.867999 -1.797132 32 1 -0.313885 4.050281 -1.688392 33 1 1.616852 4.574277 0.623875 34 1 2.405615 2.824357 -1.064320 35 1 1.332467 2.315534 -2.377795 36 1 3.421849 -0.475584 3.290787 37 1 4.480844 -1.185560 -0.796754 38 6 -2.772517 -0.376456 -0.233687 39 6 -3.343084 -1.517429 0.334291 40 6 -3.402706 0.852352 -0.021803 41 6 -4.505227 -1.435101 1.089699 42 1 -2.871403 -2.484181 0.192773 43 6 -4.563876 0.940578 0.732029 44 1 -2.978899 1.754072 -0.451672 45 6 -5.116485 -0.205370 1.288900 46 1 -4.932211 -2.329675 1.525390 47 1 -5.038501 1.901477 0.887071 48 1 -6.021899 -0.138448 1.878969 49 1 -1.597439 -0.712229 -2.713150 50 1 0.005303 5.273701 0.449882 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34950 NET REACTION COORDINATE UP TO THIS POINT = 6.37037 # 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 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon May 2 09:18:23 2016, MaxMem= 1073741824 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 0.480812 1.620549 -0.083895 2 6 0 1.958466 0.689014 0.468831 3 6 0 2.170715 0.450987 1.822566 4 6 0 2.807955 0.107378 -0.466074 5 6 0 3.244018 -0.320686 2.240735 6 6 0 3.852873 -0.708009 -0.052253 7 6 0 4.080434 -0.910498 1.301407 8 8 0 -0.436967 0.968943 -1.295967 9 14 0 -1.245651 -0.481077 -1.297411 10 1 0 -0.328105 0.847583 0.862168 11 6 0 1.364444 2.721887 -1.367330 12 6 0 0.027124 3.141235 0.880296 13 6 0 -0.125561 -1.870348 -0.754965 14 6 0 0.526964 -2.646182 -1.715772 15 6 0 0.160697 -2.112556 0.592687 16 6 0 1.442068 -3.624613 -1.348769 17 6 0 1.078633 -3.082608 0.964730 18 6 0 1.721982 -3.838619 -0.007410 19 1 0 0.321899 -2.483274 -2.768655 20 1 0 -0.329810 -1.524745 1.361608 21 1 0 1.938384 -4.215039 -2.108746 22 1 0 1.297856 -3.246728 2.012237 23 1 0 2.441519 -4.594286 0.282556 24 1 0 -1.071893 3.135374 0.871151 25 1 0 0.324724 2.985914 1.920468 26 6 0 0.682172 4.081932 -1.274978 27 6 0 0.592741 4.392211 0.222650 28 1 0 4.903017 -1.535431 1.625471 29 1 0 1.481331 0.857280 2.555400 30 1 0 2.642630 0.274867 -1.524387 31 1 0 1.219451 4.864506 -1.815743 32 1 0 -0.326013 4.027118 -1.700164 33 1 0 1.596918 4.595651 0.605358 34 1 0 2.407140 2.832232 -1.051298 35 1 0 1.351352 2.301365 -2.371955 36 1 0 3.415883 -0.481175 3.297680 37 1 0 4.490929 -1.182164 -0.787236 38 6 0 -2.773003 -0.374146 -0.231715 39 6 0 -3.344427 -1.515163 0.335370 40 6 0 -3.401758 0.855026 -0.017755 41 6 0 -4.505915 -1.432459 1.091788 42 1 0 -2.873821 -2.482243 0.192420 43 6 0 -4.562173 0.943711 0.737203 44 1 0 -2.977251 1.756643 -0.447062 45 6 0 -5.115651 -0.202291 1.293057 46 1 0 -4.933355 -2.327118 1.526863 47 1 0 -5.035484 1.904974 0.893818 48 1 0 -6.020467 -0.135141 1.883996 49 1 0 -1.600992 -0.707897 -2.712921 50 1 0 -0.017009 5.271659 0.426694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832136 0.000000 3 C 2.803255 1.390793 0.000000 4 C 2.802025 1.390676 2.400419 0.000000 5 C 4.099708 2.410764 1.386479 2.774924 0.000000 6 C 4.098045 2.410804 2.772701 1.388509 2.403854 7 C 4.613300 2.784667 2.402556 2.404010 1.389175 8 O 1.654094 2.988472 4.097991 3.458400 5.265078 9 Si 2.978276 3.841235 4.719593 4.179608 5.718508 10 H 1.465215 2.325567 2.706243 3.485255 4.003169 11 C 1.908130 2.803020 3.997811 3.119559 5.080176 12 C 1.856874 3.148455 3.566551 4.330129 4.917733 13 C 3.606159 3.520110 4.159945 3.549700 4.767571 14 C 4.568386 4.236180 4.981386 3.787712 5.333316 15 C 3.807402 3.331082 3.482029 3.613455 3.928578 16 C 5.480479 4.709322 5.215248 4.070941 5.200721 17 C 4.855584 3.904505 3.796686 3.900483 3.734340 18 C 5.599006 4.558749 4.685178 4.118325 4.443715 19 H 4.906583 4.819033 5.753896 4.265423 6.189471 20 H 3.555202 3.306658 3.220035 3.981183 3.872321 21 H 6.346544 5.540220 6.105816 4.705084 5.982361 22 H 5.362063 4.278852 3.804071 4.435363 3.521573 23 H 6.527085 5.308606 5.282021 4.774973 4.768870 24 H 2.370168 3.915304 4.315742 5.100014 5.696244 25 H 2.430237 3.170506 3.137375 4.488651 4.422494 26 C 2.741830 4.022647 4.999430 4.579340 6.189211 27 C 2.790807 3.954677 4.536846 4.872505 5.771770 28 H 5.695440 3.867345 3.383811 3.385656 2.146260 29 H 2.923952 2.147031 1.085067 3.384019 2.143288 30 H 2.925634 2.147676 3.384643 1.084164 3.859079 31 H 3.750752 4.816654 5.798391 5.193767 6.887678 32 H 3.009131 4.589806 5.606424 5.168085 6.868712 33 H 3.251461 3.925706 4.357646 4.770658 5.436706 34 H 2.472809 2.665611 3.739694 2.815665 4.634516 35 H 2.540978 3.322397 4.657173 3.250792 5.633315 36 H 4.946406 3.390545 2.143672 3.857695 1.082786 37 H 4.942765 3.390041 3.855080 2.144403 3.386080 38 C 3.819420 4.899782 5.416757 5.606592 6.505413 39 C 4.963963 5.744291 6.041051 6.413014 6.961666 40 C 3.957872 5.384824 5.882388 6.270606 7.116840 41 C 5.964104 6.832053 6.975586 7.634836 7.913127 42 H 5.306864 5.786559 6.058758 6.278720 6.804107 43 C 5.154028 6.531127 6.837585 7.514393 8.049591 44 H 3.479743 5.132250 5.775595 6.015733 7.088282 45 C 6.044761 7.177528 7.334731 8.122436 8.414047 46 H 6.891431 7.596952 7.633683 8.356222 8.450136 47 H 5.609487 7.111575 7.409855 8.160894 8.678589 48 H 7.015816 8.145262 8.212356 9.139075 9.273208 49 H 4.082566 4.974399 6.011607 5.015158 6.939939 50 H 3.720098 4.990482 5.474803 5.953760 6.723047 6 7 8 9 10 6 C 0.000000 7 C 1.387508 0.000000 8 O 4.770924 5.539455 0.000000 9 Si 5.253272 5.941838 1.660280 0.000000 10 H 4.553746 4.766445 2.164284 2.696481 0.000000 11 C 4.436879 5.262412 2.514555 4.132368 3.368738 12 C 5.506603 5.746581 3.109719 4.414013 2.321067 13 C 4.203900 4.779160 2.907099 1.865187 3.169115 14 C 4.193505 4.974245 3.764907 2.829288 4.425304 15 C 4.002606 4.160716 3.663311 2.865661 3.012303 16 C 3.999940 4.620696 4.963297 4.136217 5.293609 17 C 3.790697 3.720513 4.880867 4.157830 4.175624 18 C 3.787272 3.981104 5.425319 4.663050 5.188402 19 H 4.795642 5.758959 3.829163 2.937783 4.969909 20 H 4.490088 4.453221 3.645911 2.999732 2.424332 21 H 4.493739 5.209367 5.759910 4.973813 6.292332 22 H 4.151544 3.702160 5.632557 5.007198 4.552998 23 H 4.148152 4.158652 6.459639 5.745434 6.133572 24 H 6.314869 6.565110 3.129369 4.220375 2.405678 25 H 5.475813 5.447075 3.872182 4.984059 2.473589 26 C 5.872983 6.565844 3.308113 4.953590 4.006128 27 C 6.059395 6.437891 3.883974 5.425791 3.717704 28 H 2.145271 1.082683 6.581954 6.889196 5.798795 29 H 3.856707 3.384209 4.304110 4.906301 2.478142 30 H 2.144274 3.384890 3.165096 3.967581 3.853428 31 H 6.410751 7.159087 4.264891 5.909370 5.069694 32 H 6.526877 7.266792 3.086766 4.618632 4.083502 33 H 5.800913 6.080298 4.572170 6.121593 4.221336 34 H 3.952410 4.726856 3.408908 4.937760 3.883522 35 H 4.549170 5.590844 2.476123 3.954877 3.923469 36 H 3.385921 2.147336 6.168377 6.545591 4.659909 37 H 1.082654 2.145865 5.400946 5.801737 5.483018 38 C 6.636708 7.043275 2.897168 1.865461 2.943931 39 C 7.252784 7.511818 4.157568 2.853098 3.867595 40 C 7.421181 7.800029 3.230602 2.841036 3.197134 41 C 8.467762 8.604753 5.293812 4.152436 4.765020 42 H 6.961047 7.215392 4.479312 2.979127 4.244641 43 C 8.611876 8.857261 4.599102 4.143548 4.237002 44 H 7.271931 7.744786 2.791802 2.954475 3.091674 45 C 9.082952 9.223319 5.474022 4.665313 4.920214 46 H 9.072646 9.127213 6.248991 4.998355 5.632839 47 H 9.312659 9.549501 5.178578 4.985735 4.824780 48 H 10.077702 10.147354 6.519712 5.748034 5.866249 49 H 6.068261 6.959488 2.484855 1.476950 4.101344 50 H 7.138753 7.468148 4.653740 6.129933 4.456328 11 12 13 14 15 11 C 0.000000 12 C 2.648793 0.000000 13 C 4.866593 5.273836 0.000000 14 C 5.444167 6.362673 1.396731 0.000000 15 C 5.353738 5.263352 1.398848 2.397476 0.000000 16 C 6.347002 7.262747 2.426419 1.389040 2.774433 17 C 6.261978 6.312608 2.424255 2.771263 1.386371 18 C 6.709505 7.237328 2.801133 2.401765 2.403543 19 H 5.490384 6.710949 2.151940 1.084967 3.385563 20 H 5.324611 4.704299 2.154307 3.385550 1.085061 21 H 7.000003 8.167132 3.404434 2.146590 3.857246 22 H 6.859320 6.610758 3.402638 3.853956 2.143501 23 H 7.576847 8.125569 3.884095 3.384368 3.384866 24 H 3.334292 1.099070 5.347620 6.532603 5.397924 25 H 3.458373 1.092999 5.562731 6.706985 5.271081 26 C 1.524383 2.441149 6.029301 6.744324 6.490900 27 C 2.431778 1.522289 6.378975 7.300738 6.529592 28 H 6.293101 6.797119 5.573621 5.616718 4.887669 29 H 4.344910 3.183888 4.580456 5.606066 3.796872 30 H 2.765200 4.565023 3.585643 3.611814 4.042497 31 H 2.193835 3.414665 6.949285 7.543207 7.456600 32 H 2.161493 2.751049 5.976093 6.727611 6.571883 33 H 2.730666 2.157585 6.828364 7.679623 6.860243 34 H 1.095110 3.080749 5.349452 5.830061 5.674515 35 H 1.089165 3.610554 4.711593 5.058499 5.448803 36 H 6.019163 5.518087 5.558377 6.178010 4.535925 37 H 5.035179 6.434127 4.667614 4.326494 4.639043 38 C 5.290889 4.629814 3.085670 4.272511 3.508319 39 C 6.559364 5.774629 3.417029 4.524826 3.564966 40 C 5.293695 4.217876 4.324882 5.529609 4.676566 41 C 7.600459 6.442969 4.773861 5.889430 4.742247 42 H 6.890477 6.364916 2.970671 3.903000 3.083047 43 C 6.535729 5.090307 5.461594 6.693559 5.627357 44 H 4.541906 3.564441 4.624068 5.768364 5.089057 45 C 7.590791 6.147981 5.646043 6.845784 5.655040 46 H 8.575027 7.411294 5.341372 6.358581 5.183443 47 H 6.836609 5.211384 6.409281 7.646163 6.575068 48 H 8.559828 6.950929 6.687674 7.882418 6.616981 49 H 4.729465 5.511605 2.713259 3.046219 4.000457 50 H 3.410025 2.178626 7.239915 8.220601 7.388218 16 17 18 19 20 16 C 0.000000 17 C 2.403775 0.000000 18 C 1.386865 1.389426 0.000000 19 H 2.138576 3.856166 3.379595 0.000000 20 H 3.859422 2.137326 3.382022 4.289822 0.000000 21 H 1.082819 3.386418 2.145725 2.459169 4.942240 22 H 3.385255 1.082711 2.146902 4.938854 2.457202 23 H 2.144852 2.146623 1.082981 4.273061 4.273956 24 H 7.546222 6.580032 7.564005 6.838132 4.744254 25 H 7.458917 6.189408 7.227952 7.204158 4.592035 26 C 7.744270 7.516922 8.088452 6.742611 6.277780 27 C 8.213415 7.527263 8.311117 7.502903 6.095793 28 H 5.018860 4.178067 4.253230 6.418208 5.239487 29 H 5.944026 4.267917 5.355126 6.391334 3.221710 30 H 4.083888 4.462559 4.479909 3.813311 4.516964 31 H 8.504867 8.420659 8.903201 7.463479 7.301938 32 H 7.861207 7.721587 8.302380 6.629229 6.340161 33 H 8.450760 7.704118 8.457425 7.944862 6.460917 34 H 6.535343 6.388633 6.786707 5.962563 5.682980 35 H 6.014346 6.339954 6.589980 4.910185 5.604009 36 H 5.946985 4.203908 5.006530 7.097996 4.343688 37 H 3.946699 4.280752 3.915604 4.795802 5.289085 38 C 5.438765 4.858225 5.679592 4.523594 3.135561 39 C 5.495146 4.734600 5.584303 4.900424 3.184520 40 C 6.730632 6.045175 6.948605 5.707654 4.123447 41 C 6.792670 5.824630 6.766427 6.270169 4.185830 42 H 4.723046 4.071706 4.795945 4.356672 2.959018 43 C 7.827629 6.934098 7.931943 6.920218 4.939236 44 H 7.021494 6.470063 7.320044 5.852443 4.587781 45 C 7.854630 6.839092 7.852854 7.160121 4.965668 46 H 7.113281 6.085290 6.995150 6.789223 4.675867 47 H 8.807054 7.890718 8.914281 7.834027 5.841675 48 H 8.849668 7.741437 8.788554 8.208928 5.881111 49 H 4.430390 5.132715 5.306916 2.617743 4.345679 50 H 9.188299 8.442967 9.284918 8.394290 6.867534 21 22 23 24 25 21 H 0.000000 22 H 4.281402 0.000000 23 H 2.472913 2.472988 0.000000 24 H 8.483520 6.902826 8.511060 0.000000 25 H 8.407864 6.308822 8.038843 1.753266 0.000000 26 C 8.432850 8.055688 8.988769 2.928922 3.397043 27 C 9.018365 7.877385 9.174894 2.184307 2.220831 28 H 5.469344 4.009403 4.149576 7.621349 6.441300 29 H 6.905909 4.143859 5.983924 3.813838 2.504389 30 H 4.582215 5.168922 5.197513 5.264862 4.958778 31 H 9.112675 8.969487 9.765503 3.931864 4.276554 32 H 8.557312 8.326326 9.269251 2.821915 3.823159 33 H 9.225574 7.973184 9.234311 3.053786 2.437057 34 H 7.141565 6.897065 7.545430 3.986398 3.632005 35 H 6.548084 7.071445 7.468928 4.133452 4.466259 36 H 6.734551 3.713042 5.192113 6.253606 4.844861 37 H 4.178541 4.721778 4.121542 7.234387 6.485507 38 C 6.361829 5.464333 6.727949 4.053001 5.051515 39 C 6.416473 5.230774 6.554461 5.203746 6.019543 40 C 7.654732 6.559850 7.995566 3.379114 4.709996 41 C 7.714607 6.150005 7.675862 5.718941 6.598773 42 H 5.608499 4.615090 5.720288 5.938454 6.566397 43 C 8.773219 7.316108 8.940236 4.123516 5.427012 44 H 7.911109 7.025555 8.380317 2.696103 4.244919 45 C 8.799649 7.135748 8.798952 5.260228 6.336874 46 H 8.000168 6.317377 7.815185 6.721582 7.485361 47 H 9.752168 8.240273 9.925704 4.150236 5.563656 48 H 9.794431 7.953382 9.698134 6.017517 7.071334 49 H 5.019188 6.097220 6.357578 5.281690 6.230643 50 H 10.012465 8.763888 10.168678 2.423641 2.751867 26 27 28 29 30 26 C 0.000000 27 C 1.532045 0.000000 28 H 7.601507 7.462126 0.000000 29 H 5.070388 4.327477 4.277589 0.000000 30 H 4.289445 4.920030 4.278801 4.281644 0.000000 31 H 1.092482 2.184233 8.146767 5.935768 4.814053 32 H 1.095548 2.162086 8.327338 5.605729 4.787810 33 H 2.153215 1.093721 7.039964 4.217991 4.929351 34 H 2.141797 2.710815 5.698331 4.214953 2.611395 35 H 2.195810 3.417470 6.581393 5.136254 2.548031 36 H 7.014579 6.416839 2.473723 2.466765 4.941846 37 H 6.515767 6.876728 2.473009 4.938646 2.466280 38 C 5.734393 5.852592 7.982418 5.232951 5.605470 39 C 7.080551 7.100075 8.347760 5.817642 6.519797 40 C 5.354626 5.340927 8.796804 5.519574 6.256289 41 C 7.932613 7.789639 9.424618 6.575118 7.801348 42 H 7.608333 7.699096 7.964251 5.975235 6.401586 43 C 6.434319 6.223347 9.824713 6.311676 7.580984 44 H 4.414045 4.487714 8.788161 5.450008 5.910952 45 C 7.652720 7.405468 10.112441 6.799734 8.267804 46 H 8.969971 8.797050 9.868672 7.235086 8.571814 47 H 6.491103 6.189809 10.542557 6.806423 8.213306 48 H 8.525738 8.184834 11.015905 7.596885 9.318499 49 H 5.497543 6.280218 7.861844 6.301246 4.515170 50 H 2.190889 1.089430 8.484114 5.124759 5.987347 31 32 33 34 35 31 H 0.000000 32 H 1.761544 0.000000 33 H 2.465055 3.055541 0.000000 34 H 2.474898 3.052688 2.551591 0.000000 35 H 2.626112 2.498616 3.766756 1.772186 0.000000 36 H 7.716716 7.700970 6.027553 5.559661 6.644514 37 H 6.951447 7.153529 6.610429 4.530704 4.950075 38 C 6.774386 5.245496 6.670516 6.147068 5.361836 39 C 8.133661 6.631071 7.863322 7.341881 6.629166 40 C 6.376854 4.727883 6.274338 6.222608 5.497837 41 C 8.993627 7.421156 8.591816 8.400639 7.761865 42 H 8.646520 7.241890 8.381802 7.594670 6.878300 43 C 7.437562 5.778685 7.161595 7.438855 6.817614 44 H 5.398556 3.708690 5.485488 5.523917 4.768516 45 C 8.687381 7.056054 8.279599 8.443738 7.843643 46 H 10.037405 8.486319 9.561295 9.335345 8.724745 47 H 7.431336 5.780256 7.163219 7.748286 7.184294 48 H 9.544682 7.911853 9.057586 9.404563 8.854005 49 H 6.309636 5.007156 7.026039 5.599877 4.229450 50 H 2.592900 2.483525 1.758882 3.743228 4.304358 36 37 38 39 40 36 H 0.000000 37 H 4.281781 0.000000 38 C 7.125334 7.329816 0.000000 39 C 7.452932 7.922369 1.396435 0.000000 40 C 7.697906 8.187597 1.397131 2.397036 0.000000 41 C 8.278030 9.194378 2.423773 1.388547 2.771793 42 H 7.294331 7.542510 2.152702 1.084964 3.385299 43 C 8.499159 9.423476 2.424186 2.773164 1.387223 44 H 7.739708 8.032809 2.151361 3.384041 1.085092 45 C 8.768315 9.877963 2.800440 2.403754 2.402826 46 H 8.732300 9.771545 3.402031 2.145604 3.854565 47 H 9.104826 10.154255 3.402945 3.856018 2.145324 48 H 9.547929 10.895925 3.883218 3.385838 3.384483 49 H 7.832480 6.406613 2.764305 3.603238 3.598528 50 H 7.288511 7.965360 6.316971 7.559167 5.582178 41 42 43 44 45 41 C 0.000000 42 H 2.138841 0.000000 43 C 2.403140 3.858041 0.000000 44 H 3.856844 4.288099 2.138999 0.000000 45 C 1.387660 3.381624 1.388752 3.382039 0.000000 46 H 1.082779 2.458959 3.385213 4.939618 2.145411 47 H 3.384981 4.940892 1.082856 2.460952 2.146249 48 H 2.145809 4.274541 2.146085 4.274792 1.082779 49 H 4.841424 3.634475 4.837330 3.619692 5.353160 50 H 8.095544 8.266756 6.283794 4.677801 7.530662 46 47 48 49 50 46 H 0.000000 47 H 4.280395 0.000000 48 H 2.472675 2.472390 0.000000 49 H 5.630479 5.624180 6.402457 0.000000 50 H 9.117140 6.061177 8.209673 6.936950 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386133 0.1880423 0.1292743 Leave Link 202 at Mon May 2 09:18:24 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.5240799119 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= 50 NActive= 50 NUniq= 50 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= -0.0044433785 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.5196365335 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3794 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.14% GePol: Cavity surface area = 408.679 Ang**2 GePol: Cavity volume = 527.198 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095555922 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.5100809412 Hartrees. Leave Link 301 at Mon May 2 09:18:25 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62602 LenP2D= 133659. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 6.01D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1045 1045 1045 1045 1045 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 09:18:29 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 09:18:30 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000166 -0.000020 -0.000146 Rot= 1.000000 0.000007 0.000010 -0.000066 Ang= 0.01 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= -1558.85905506415 Leave Link 401 at Mon May 2 09:18:55 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43183308. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2083. Iteration 1 A*A^-1 deviation from orthogonality is 6.42D-15 for 2934 713. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 9.44D-13 for 1447 1322. E= -1559.44614720719 DIIS: error= 3.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44614720719 IErMin= 1 ErrMin= 3.72D-04 ErrMax= 3.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 2.80D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.668 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=1.30D-03 OVMax= 3.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.96D-05 CP: 1.00D+00 E= -1559.44650869180 Delta-E= -0.000361484613 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44650869180 IErMin= 2 ErrMin= 7.32D-05 ErrMax= 7.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.80D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-01 0.107D+01 Coeff: -0.710D-01 0.107D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=6.43D-06 MaxDP=5.58D-04 DE=-3.61D-04 OVMax= 1.07D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.86D-06 CP: 1.00D+00 1.09D+00 E= -1559.44652254470 Delta-E= -0.000013852901 Rises=F Damp=F DIIS: error= 6.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44652254470 IErMin= 3 ErrMin= 6.66D-05 ErrMax= 6.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-01 0.467D+00 0.592D+00 Coeff: -0.592D-01 0.467D+00 0.592D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=3.21D-04 DE=-1.39D-05 OVMax= 5.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 1.11D+00 7.47D-01 E= -1559.44652785422 Delta-E= -0.000005309521 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44652785422 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 5.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-02-0.780D-02 0.157D+00 0.857D+00 Coeff: -0.685D-02-0.780D-02 0.157D+00 0.857D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=5.65D-05 DE=-5.31D-06 OVMax= 1.33D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.87D-07 CP: 1.00D+00 1.11D+00 8.42D-01 8.86D-01 E= -1559.44652813419 Delta-E= -0.000000279966 Rises=F Damp=F DIIS: error= 7.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44652813419 IErMin= 5 ErrMin= 7.01D-06 ErrMax= 7.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-08 BMatP= 2.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03-0.352D-01 0.386D-01 0.426D+00 0.571D+00 Coeff: 0.441D-03-0.352D-01 0.386D-01 0.426D+00 0.571D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=1.92D-05 DE=-2.80D-07 OVMax= 6.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.11D+00 8.52D-01 9.74D-01 7.81D-01 E= -1559.44652819089 Delta-E= -0.000000056698 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44652819089 IErMin= 6 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-09 BMatP= 6.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.158D-01-0.365D-02 0.806D-01 0.259D+00 0.678D+00 Coeff: 0.113D-02-0.158D-01-0.365D-02 0.806D-01 0.259D+00 0.678D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=5.35D-06 DE=-5.67D-08 OVMax= 1.86D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.82D-08 CP: 1.00D+00 1.11D+00 8.56D-01 9.88D-01 8.45D-01 CP: 8.69D-01 E= -1559.44652819700 Delta-E= -0.000000006114 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44652819700 IErMin= 7 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 5.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.303D-02-0.543D-02-0.832D-02 0.509D-01 0.276D+00 Coeff-Com: 0.689D+00 Coeff: 0.421D-03-0.303D-02-0.543D-02-0.832D-02 0.509D-01 0.276D+00 Coeff: 0.689D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=4.74D-06 DE=-6.11D-09 OVMax= 6.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.11D+00 8.58D-01 9.89D-01 8.59D-01 CP: 9.52D-01 8.65D-01 E= -1559.44652819747 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44652819747 IErMin= 8 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 4.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-05 0.116D-02-0.178D-02-0.154D-01-0.163D-01 0.110D-01 Coeff-Com: 0.266D+00 0.755D+00 Coeff: 0.217D-05 0.116D-02-0.178D-02-0.154D-01-0.163D-01 0.110D-01 Coeff: 0.266D+00 0.755D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.51D-06 DE=-4.73D-10 OVMax= 2.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.11D+00 8.58D-01 9.90D-01 8.70D-01 CP: 9.61D-01 9.22D-01 8.90D-01 E= -1559.44652819733 Delta-E= 0.000000000142 Rises=F Damp=F DIIS: error= 8.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.44652819747 IErMin= 9 ErrMin= 8.19D-08 ErrMax= 8.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-12 BMatP= 5.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-04 0.853D-03-0.399D-03-0.680D-02-0.123D-01-0.201D-01 Coeff-Com: 0.677D-01 0.369D+00 0.602D+00 Coeff: -0.366D-04 0.853D-03-0.399D-03-0.680D-02-0.123D-01-0.201D-01 Coeff: 0.677D-01 0.369D+00 0.602D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=2.24D-07 DE= 1.42D-10 OVMax= 7.19D-07 Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -1559.44652820 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0037 KE= 1.553631248946D+03 PE=-8.767035848831D+03 EE= 3.099447990746D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.00 (included in total energy above) Leave Link 502 at Mon May 2 10:39:20 2016, MaxMem= 1073741824 cpu: 19270.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 10:39:20 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.43846804D+02 Leave Link 801 at Mon May 2 10:39:20 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 10:39:20 2016, MaxMem= 1073741824 cpu: 0.1 (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 Mon May 2 10:39:20 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 10:39:20 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 10:39:20 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62602 LenP2D= 133659. 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 = 279 Leave Link 701 at Mon May 2 10:40:19 2016, MaxMem= 1073741824 cpu: 233.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 10:40:19 2016, MaxMem= 1073741824 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 Mon May 2 11:00:39 2016, MaxMem= 1073741824 cpu: 4873.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.63161099D-01-1.81941695D-01 6.37235523D-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 0.000144426 -0.000125155 -0.000288427 2 6 0.000041520 0.000030240 -0.000090171 3 6 -0.000038976 -0.000122742 0.000115851 4 6 0.000117083 0.000001860 0.000104196 5 6 -0.000019181 -0.000101941 0.000105032 6 6 0.000130489 0.000035056 0.000121638 7 6 0.000047986 -0.000012387 0.000195713 8 8 0.000132135 0.000203525 0.000063625 9 14 -0.000072635 0.000050789 0.000070220 10 1 0.000052280 -0.000229539 0.000256787 11 6 0.000040576 0.000180881 -0.000744757 12 6 -0.002101126 0.000664253 0.000464525 13 6 -0.000017840 0.000006064 -0.000078039 14 6 0.000030056 0.000086943 -0.000085353 15 6 -0.000026743 -0.000042721 -0.000028720 16 6 0.000060000 0.000126450 -0.000154401 17 6 0.000016383 -0.000031197 -0.000113133 18 6 0.000067649 0.000056020 -0.000120564 19 1 -0.000009364 -0.000026702 -0.000000190 20 1 0.000010611 0.000017066 0.000000652 21 1 -0.000017742 -0.000030664 0.000026037 22 1 -0.000001612 0.000016112 0.000037417 23 1 -0.000017701 -0.000007071 0.000038052 24 1 0.002581841 0.000624263 0.000102683 25 1 -0.000347499 0.000074979 -0.000902259 26 6 0.000544032 -0.000234494 -0.000542966 27 6 0.000331182 -0.001320443 0.000421754 28 1 0.000009607 -0.000005116 -0.000025983 29 1 -0.000031240 0.000047024 0.000034275 30 1 -0.000035414 -0.000026617 -0.000003091 31 1 -0.000221062 -0.000774880 0.000358988 32 1 0.000166809 0.000057099 0.000044798 33 1 -0.000445367 -0.000302751 -0.000235615 34 1 -0.000413237 0.000037588 -0.000178481 35 1 -0.000050702 0.000446470 0.000655077 36 1 0.000036134 0.000004287 0.000013062 37 1 -0.000025733 0.000002318 -0.000028286 38 6 0.000001378 0.000034646 0.000018754 39 6 -0.000017090 0.000019583 0.000012707 40 6 0.000024262 0.000032918 0.000067938 41 6 0.000001819 0.000031968 0.000032513 42 1 0.000002838 -0.000009317 -0.000001013 43 6 0.000032842 0.000047403 0.000086077 44 1 -0.000012728 0.000005828 -0.000031411 45 6 0.000018806 0.000026109 0.000074420 46 1 -0.000000553 -0.000014379 -0.000005050 47 1 -0.000010837 -0.000019459 -0.000028821 48 1 -0.000006801 -0.000014268 -0.000016855 49 1 0.000014486 -0.000014093 -0.000010887 50 1 -0.000716048 0.000498191 0.000191682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581841 RMS 0.000363001 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 11:00:39 2016, MaxMem= 1073741824 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 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 0.480812 1.620549 -0.083895 2 6 1.958466 0.689014 0.468831 3 6 2.170715 0.450987 1.822566 4 6 2.807955 0.107378 -0.466074 5 6 3.244018 -0.320686 2.240735 6 6 3.852873 -0.708009 -0.052253 7 6 4.080434 -0.910498 1.301407 8 8 -0.436967 0.968943 -1.295967 9 14 -1.245651 -0.481077 -1.297411 10 1 -0.328105 0.847583 0.862168 11 6 1.364444 2.721887 -1.367330 12 6 0.027124 3.141235 0.880296 13 6 -0.125561 -1.870348 -0.754965 14 6 0.526964 -2.646182 -1.715772 15 6 0.160697 -2.112556 0.592687 16 6 1.442068 -3.624613 -1.348769 17 6 1.078633 -3.082608 0.964730 18 6 1.721982 -3.838619 -0.007410 19 1 0.321899 -2.483274 -2.768655 20 1 -0.329810 -1.524745 1.361608 21 1 1.938384 -4.215039 -2.108746 22 1 1.297856 -3.246728 2.012237 23 1 2.441519 -4.594286 0.282556 24 1 -1.071893 3.135374 0.871151 25 1 0.324724 2.985914 1.920468 26 6 0.682172 4.081932 -1.274978 27 6 0.592741 4.392211 0.222650 28 1 4.903017 -1.535431 1.625471 29 1 1.481331 0.857280 2.555400 30 1 2.642630 0.274867 -1.524387 31 1 1.219451 4.864506 -1.815743 32 1 -0.326013 4.027118 -1.700164 33 1 1.596918 4.595651 0.605358 34 1 2.407140 2.832232 -1.051298 35 1 1.351352 2.301365 -2.371955 36 1 3.415883 -0.481175 3.297680 37 1 4.490929 -1.182164 -0.787236 38 6 -2.773003 -0.374146 -0.231715 39 6 -3.344427 -1.515163 0.335370 40 6 -3.401758 0.855026 -0.017755 41 6 -4.505915 -1.432459 1.091788 42 1 -2.873821 -2.482243 0.192420 43 6 -4.562173 0.943711 0.737203 44 1 -2.977251 1.756643 -0.447062 45 6 -5.115651 -0.202291 1.293057 46 1 -4.933355 -2.327118 1.526863 47 1 -5.035484 1.904974 0.893818 48 1 -6.020467 -0.135141 1.883996 49 1 -1.600992 -0.707897 -2.712921 50 1 -0.017009 5.271659 0.426694 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34456 NET REACTION COORDINATE UP TO THIS POINT = 6.71493 # 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 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon May 2 11:00:40 2016, MaxMem= 1073741824 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 0.481554 1.617380 -0.084119 2 6 0 1.961027 0.688186 0.473135 3 6 0 2.166441 0.445616 1.827736 4 6 0 2.817024 0.110359 -0.458705 5 6 0 3.239209 -0.325107 2.249533 6 6 0 3.861408 -0.704380 -0.041601 7 6 0 4.082207 -0.910509 1.312862 8 8 0 -0.438877 0.969716 -1.294245 9 14 0 -1.248608 -0.479624 -1.296462 10 1 0 -0.322929 0.841449 0.865202 11 6 0 1.367678 2.714442 -1.369481 12 6 0 0.018612 3.141586 0.872135 13 6 0 -0.126876 -1.868965 -0.758433 14 6 0 0.528479 -2.638720 -1.722460 15 6 0 0.159417 -2.115820 0.588452 16 6 0 1.446429 -3.615876 -1.359232 17 6 0 1.080128 -3.084787 0.956733 18 6 0 1.726270 -3.834711 -0.018483 19 1 0 0.323383 -2.471783 -2.774826 20 1 0 -0.333268 -1.532609 1.359643 21 1 0 1.945008 -4.201426 -2.121686 22 1 0 1.299298 -3.252805 2.003724 23 1 0 2.448002 -4.589453 0.268519 24 1 0 -1.073329 3.141141 0.862307 25 1 0 0.315126 2.991397 1.911282 26 6 0 0.683122 4.070330 -1.285792 27 6 0 0.582204 4.387711 0.210821 28 1 0 4.904317 -1.534797 1.639611 29 1 0 1.471611 0.847712 2.558296 30 1 0 2.657565 0.280029 -1.517677 31 1 0 1.223776 4.847338 -1.825642 32 1 0 -0.319537 4.014904 -1.717291 33 1 0 1.581247 4.598333 0.596568 34 1 0 2.407356 2.828949 -1.052223 35 1 0 1.357620 2.292360 -2.370629 36 1 0 3.405492 -0.488702 3.307164 37 1 0 4.504643 -1.174814 -0.774838 38 6 0 -2.774061 -0.372073 -0.228590 39 6 0 -3.346297 -1.513147 0.337470 40 6 0 -3.400729 0.857764 -0.012004 41 6 0 -4.506608 -1.429904 1.095600 42 1 0 -2.877400 -2.480746 0.192223 43 6 0 -4.559968 0.946953 0.744691 44 1 0 -2.975690 1.759446 -0.440684 45 6 0 -5.114275 -0.199131 1.299587 46 1 0 -4.934841 -2.324614 1.529809 47 1 0 -5.031759 1.908635 0.903437 48 1 0 -6.018171 -0.131572 1.891908 49 1 0 -1.606217 -0.703609 -2.711878 50 1 0 -0.038685 5.265016 0.404483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833787 0.000000 3 C 2.804828 1.391394 0.000000 4 C 2.804611 1.391021 2.400722 0.000000 5 C 4.101689 2.411660 1.386636 2.775324 0.000000 6 C 4.100706 2.411564 2.773054 1.388709 2.404221 7 C 4.615894 2.785744 2.402983 2.404435 1.389494 8 O 1.652594 2.993733 4.099894 3.469512 5.269085 9 Si 2.976687 3.846689 4.720089 4.192765 5.721754 10 H 1.466449 2.322426 2.698170 3.485187 3.995755 11 C 1.908119 2.802323 4.000974 3.116307 5.083184 12 C 1.857940 3.154576 3.576954 4.334811 4.928229 13 C 3.602705 3.523510 4.159911 3.560071 4.770942 14 C 4.560784 4.235698 4.979954 3.793672 5.336440 15 C 3.806955 3.334898 3.482086 3.621503 3.930771 16 C 5.472098 4.706094 5.212571 4.071155 5.202538 17 C 4.853044 3.904507 3.795059 3.902465 3.734809 18 C 5.592756 4.555589 4.682251 4.116687 4.444120 19 H 4.897568 4.818354 5.752535 4.272016 6.193097 20 H 3.559608 3.313852 3.221961 3.991249 3.874604 21 H 6.336550 5.535490 6.102619 4.702914 5.984009 22 H 5.361575 4.279252 3.802792 4.435980 3.520667 23 H 6.520433 5.304006 5.278480 4.770038 4.768131 24 H 2.373865 3.921194 4.323658 5.105444 5.704144 25 H 2.428424 3.175222 3.148864 4.491849 4.434397 26 C 2.738908 4.020668 5.003283 4.573728 6.192898 27 C 2.787805 3.956823 4.545803 4.872209 5.781581 28 H 5.698096 3.868498 3.384286 3.386187 2.146611 29 H 2.924886 2.147760 1.085444 3.384689 2.143652 30 H 2.928928 2.148277 3.385323 1.084268 3.859582 31 H 3.743852 4.808999 5.797495 5.181306 6.886452 32 H 3.009505 4.589770 5.611338 5.164061 6.872850 33 H 3.249422 3.930487 4.370731 4.773119 5.451734 34 H 2.472618 2.666232 3.745995 2.812619 4.641298 35 H 2.539924 3.320312 4.657351 3.247529 5.633597 36 H 4.948312 3.391646 2.144039 3.858359 1.083049 37 H 4.945572 3.390898 3.855693 2.144683 3.386760 38 C 3.818091 4.902818 5.413469 5.616575 6.504054 39 C 4.962900 5.747343 6.037211 6.423098 6.959620 40 C 3.956557 5.386330 5.877746 6.278424 7.113545 41 C 5.963173 6.834037 6.970164 7.643550 7.908845 42 H 5.305994 5.790632 6.056305 6.289992 6.803838 43 C 5.152994 6.531775 6.831465 7.521174 8.044244 44 H 3.478485 5.133599 5.771775 6.022902 7.085732 45 C 6.043811 7.178457 7.328265 8.129752 8.408268 46 H 6.890677 7.599114 7.628313 8.365088 8.445776 47 H 5.608629 7.111520 7.403299 8.166555 8.672399 48 H 7.014980 8.145705 8.205190 9.145741 9.266307 49 H 4.080550 4.980625 6.013464 5.030347 6.945287 50 H 3.716804 4.995092 5.487700 5.955725 6.737825 6 7 8 9 10 6 C 0.000000 7 C 1.387736 0.000000 8 O 4.781649 5.547293 0.000000 9 Si 5.266636 5.950783 1.660198 0.000000 10 H 4.551984 4.761825 2.166358 2.697204 0.000000 11 C 4.435122 5.263450 2.512642 4.129448 3.370469 12 C 5.513026 5.755564 3.101535 4.407020 2.325367 13 C 4.216221 4.788035 2.905607 1.864947 3.165592 14 C 4.204209 4.982858 3.760314 2.828641 4.419555 15 C 4.011716 4.167232 3.663747 2.865759 3.009101 16 C 4.005631 4.626707 4.958453 4.135606 5.286443 17 C 3.794540 3.723814 4.879885 4.157737 4.170405 18 C 3.789237 3.984203 5.421988 4.662589 5.181369 19 H 4.807479 5.768494 3.823229 2.936905 4.964376 20 H 4.499417 4.459329 3.649096 3.000253 2.425022 21 H 4.497629 5.214774 5.753979 4.973126 6.284554 22 H 4.152377 3.702462 5.632721 5.007353 4.548711 23 H 4.145803 4.158835 6.456057 5.744979 6.126074 24 H 6.321133 6.572550 3.125433 4.219117 2.419027 25 H 5.481664 5.456544 3.864080 4.978240 2.474605 26 C 5.869189 6.566242 3.297387 4.943054 4.008066 27 C 6.061872 6.444815 3.871759 5.414308 3.717990 28 H 2.145630 1.082759 6.590131 6.898725 5.793994 29 H 3.857407 3.384916 4.301968 4.901079 2.467181 30 H 2.144085 3.385105 3.180180 3.985499 3.857026 31 H 6.400116 7.153575 4.252382 5.896545 5.067552 32 H 6.523793 7.267521 3.076748 4.608802 4.091466 33 H 5.807338 6.092226 4.563216 6.113698 4.220454 34 H 3.952219 4.730993 3.408279 4.936840 3.883443 35 H 4.546843 5.590156 2.476972 3.953499 3.924282 36 H 3.386533 2.147814 6.170828 6.546304 4.651193 37 H 1.082910 2.146346 5.413611 5.818529 5.482746 38 C 6.646415 7.048006 2.896394 1.865187 2.945685 39 C 7.262837 7.516463 4.156945 2.852753 3.868252 40 C 7.428312 7.802333 3.229434 2.840786 3.200408 41 C 8.476043 8.607248 5.293011 4.152054 4.766056 42 H 6.972925 7.222022 4.479026 2.978865 4.244432 43 C 8.617699 8.857775 4.597953 4.143251 4.240065 44 H 7.278435 7.747095 2.790637 2.954421 3.095997 45 C 9.089386 9.223964 5.472980 4.664925 4.922244 46 H 9.081217 9.129837 6.248327 4.998011 5.633418 47 H 9.317154 9.548799 5.177445 4.985536 4.828398 48 H 10.083285 10.146904 6.518659 5.747658 5.868277 49 H 6.084841 6.971334 2.484427 1.476975 4.102381 50 H 7.144467 7.479573 4.636316 6.112121 4.456568 11 12 13 14 15 11 C 0.000000 12 C 2.650900 0.000000 13 C 4.859495 5.271199 0.000000 14 C 5.430027 6.356401 1.396912 0.000000 15 C 5.350217 5.266937 1.398928 2.397904 0.000000 16 C 6.330816 7.258164 2.426509 1.389029 2.774894 17 C 6.255000 6.316779 2.424227 2.771529 1.386447 18 C 6.696655 7.237266 2.801042 2.401798 2.403744 19 H 5.473799 6.700979 2.152199 1.085083 3.386034 20 H 5.327173 4.712705 2.154525 3.386067 1.085177 21 H 6.980570 8.160502 3.404634 2.146621 3.857840 22 H 6.855015 6.618829 3.402719 3.854311 2.143609 23 H 7.562872 8.126208 3.884029 3.384365 3.385090 24 H 3.334886 1.091986 5.350115 6.530973 5.406505 25 H 3.456584 1.091010 5.562900 6.704313 5.278048 26 C 1.521201 2.441472 6.017428 6.725024 6.485022 27 C 2.431903 1.519143 6.370890 7.287743 6.528190 28 H 6.294322 6.806445 5.583475 5.627622 4.894548 29 H 4.350048 3.196280 4.575608 5.600856 3.792712 30 H 2.759011 4.567689 3.598297 3.618569 4.051742 31 H 2.185872 3.411746 6.933392 7.518986 7.446226 32 H 2.158440 2.753571 5.964599 6.707449 6.567467 33 H 2.731302 2.154037 6.824930 7.672103 6.863055 34 H 1.093022 3.083341 5.345937 5.820206 5.674133 35 H 1.086532 3.609660 4.703140 5.042137 5.442784 36 H 6.023606 5.529856 5.559840 6.180364 4.536067 37 H 5.031944 6.439589 4.683277 4.341761 4.650273 38 C 5.289821 4.621300 3.086909 4.275056 3.509061 39 C 6.558029 5.768451 3.419397 4.530355 3.565983 40 C 5.294120 4.205882 4.325543 5.530799 4.677328 41 C 7.599964 6.436309 4.776218 5.895320 4.743361 42 H 6.888366 6.360801 2.973786 3.910368 3.084222 43 C 6.536875 5.078982 5.462699 6.695982 5.628285 44 H 4.543074 3.549599 4.624075 5.767670 5.089765 45 C 7.591346 6.139188 5.647826 6.850185 5.656080 46 H 8.574365 7.405984 5.344174 6.365830 5.184711 47 H 6.838733 5.198788 6.410144 7.647877 6.575999 48 H 8.560795 6.942352 6.689558 7.887209 6.618069 49 H 4.725373 5.501885 2.713384 3.046396 4.000497 50 H 3.410313 2.175071 7.228682 8.204548 7.385786 16 17 18 19 20 16 C 0.000000 17 C 2.404148 0.000000 18 C 1.387014 1.389580 0.000000 19 H 2.138712 3.856549 3.379806 0.000000 20 H 3.860000 2.137588 3.382396 4.290346 0.000000 21 H 1.082952 3.386970 2.146110 2.459253 4.942952 22 H 3.385697 1.082800 2.147148 4.939326 2.457476 23 H 2.144895 2.146797 1.083006 4.273229 4.274378 24 H 7.545972 6.588511 7.568095 6.832602 4.758043 25 H 7.458696 6.198097 7.232639 7.197639 4.603406 26 C 7.724364 7.508811 8.073655 6.719069 6.278878 27 C 8.201789 7.526124 8.304799 7.485568 6.099841 28 H 5.028015 4.182490 4.258974 6.430409 5.245063 29 H 5.938962 4.264131 5.350676 6.385896 3.218740 30 H 4.082895 4.464640 4.477273 3.821165 4.528765 31 H 8.478980 8.407191 8.882359 7.435133 7.298914 32 H 7.840640 7.714602 8.287806 6.603698 6.343706 33 H 8.444913 7.707865 8.456687 7.933163 6.468083 34 H 6.523297 6.385117 6.777673 5.950468 5.687821 35 H 5.994836 6.329459 6.573392 4.891838 5.603964 36 H 5.949150 4.203749 5.007543 7.100888 4.342914 37 H 3.956384 4.286449 3.920010 4.813005 5.299944 38 C 5.441796 4.859895 5.682164 4.526174 3.134772 39 C 5.501862 4.737802 5.589928 4.906314 3.181754 40 C 6.732267 6.046507 6.950215 5.708596 4.123665 41 C 6.800244 5.828339 6.772965 6.276505 4.182946 42 H 4.731916 4.075704 4.803269 4.364455 2.955409 43 C 7.830881 6.936178 7.934957 6.922562 4.938764 44 H 7.020894 6.470628 7.319923 5.851102 4.589248 45 C 7.860426 6.842162 7.857977 7.164768 4.963849 46 H 7.122818 6.089838 7.003429 6.797092 4.672334 47 H 8.809473 7.892545 8.916665 7.835510 5.841755 48 H 8.856101 7.744796 8.794271 8.214030 5.879143 49 H 4.430530 5.132754 5.306943 2.617968 4.345678 50 H 9.175320 8.442508 9.278955 8.372404 6.870721 21 22 23 24 25 21 H 0.000000 22 H 4.282036 0.000000 23 H 2.473186 2.473274 0.000000 24 H 8.481029 6.914820 8.515541 0.000000 25 H 8.405833 6.321961 8.044694 1.746591 0.000000 26 C 8.409104 8.051640 8.973435 2.926234 3.394230 27 C 9.003949 7.880749 9.169188 2.172363 2.216436 28 H 5.478666 4.010024 4.152626 7.628949 6.451427 29 H 6.900734 4.141435 5.979898 3.822684 2.520212 30 H 4.577773 5.169727 5.190980 5.269712 4.959465 31 H 9.082288 8.960026 9.743576 3.925923 4.270218 32 H 8.532278 8.323831 9.254062 2.825949 3.823206 33 H 9.217212 7.981225 9.234409 3.039868 2.431826 34 H 7.126267 6.895965 7.535164 3.984728 3.631277 35 H 6.525048 7.063088 7.450730 4.133015 4.462085 36 H 6.737191 3.711506 5.192910 6.262022 4.859005 37 H 4.186420 4.723632 4.120452 7.240268 6.490347 38 C 6.365325 5.465720 6.730776 4.052803 5.043318 39 C 6.424344 5.233006 6.560664 5.206173 6.014467 40 C 7.656570 6.561264 7.997407 3.375652 4.696701 41 C 7.723704 6.152739 7.683320 5.721563 6.592598 42 H 5.618765 4.617620 5.728208 5.942163 6.564430 43 C 8.777051 7.318068 8.943723 4.121280 5.413616 44 H 7.910185 7.026614 8.380210 2.688093 4.228347 45 C 8.806642 7.138252 8.804888 5.260976 6.327087 46 H 8.011752 6.320650 7.824751 6.725424 7.481153 47 H 9.754972 8.242170 9.928499 4.146074 5.547730 48 H 9.802288 7.956126 9.704853 6.018487 7.061442 49 H 5.019387 6.097321 6.357613 5.276445 6.222397 50 H 9.996504 8.769324 10.164284 2.406436 2.750449 26 27 28 29 30 26 C 0.000000 27 C 1.533221 0.000000 28 H 7.602232 7.469820 0.000000 29 H 5.077794 4.339732 4.278295 0.000000 30 H 4.280021 4.916084 4.279014 4.282792 0.000000 31 H 1.089718 2.184046 8.141623 5.939473 4.796969 32 H 1.092972 2.160958 8.328062 5.614264 4.780405 33 H 2.151440 1.091444 7.053086 4.234094 4.927093 34 H 2.137420 2.712231 5.702900 4.223359 2.603122 35 H 2.189291 3.414037 6.580898 5.137538 2.543002 36 H 7.020777 6.429439 2.474172 2.467124 4.942614 37 H 6.509734 6.877407 2.473640 4.939603 2.465781 38 C 5.727542 5.840645 7.987465 5.223058 5.620457 39 C 7.074349 7.090083 8.352764 5.806717 6.534784 40 C 5.349857 5.326719 8.799204 5.508743 6.269271 41 C 7.928234 7.779684 9.427219 6.562478 7.815271 42 H 7.601214 7.690573 7.971504 5.965805 6.417280 43 C 6.431823 6.210134 9.825104 6.299124 7.593147 44 H 4.409229 4.471112 8.790573 5.440921 5.923019 45 C 7.649987 7.394214 10.112953 6.786319 8.280584 46 H 8.965738 8.788221 9.871419 7.222470 8.585801 47 H 6.490417 6.175930 10.541574 6.793963 8.224345 48 H 8.524148 8.174039 11.015146 7.582869 9.330760 49 H 5.483182 6.265213 7.874858 6.297170 4.535801 50 H 2.192101 1.092096 8.496839 5.141253 5.984527 31 32 33 34 35 31 H 0.000000 32 H 1.756844 0.000000 33 H 2.461075 3.050789 0.000000 34 H 2.464333 3.047089 2.555717 0.000000 35 H 2.615882 2.491357 3.764543 1.768635 0.000000 36 H 7.718737 7.707363 6.045918 5.568423 6.645706 37 H 6.937910 7.148013 6.614849 4.528319 4.946878 38 C 6.765761 5.242755 6.659920 6.145892 5.362678 39 C 8.125293 6.628926 7.854808 7.340951 6.628915 40 C 6.371188 4.729618 6.259578 6.221052 5.501187 41 C 8.987476 7.422254 8.581996 8.399635 7.762677 42 H 8.636680 7.237567 8.375942 7.594087 6.876492 43 C 7.434468 5.784025 7.146261 7.437367 6.821524 44 H 5.393394 3.711060 5.468167 5.522228 4.773495 45 C 8.683593 7.060393 8.266796 8.442465 7.846236 46 H 10.031178 8.487296 9.552882 9.334558 8.724961 47 H 7.430718 5.788750 7.145662 7.746742 7.189639 48 H 9.542302 7.917955 9.044394 9.403302 8.857028 49 H 6.293432 4.990902 7.015435 5.598409 4.228073 50 H 2.596482 2.478625 1.762255 3.746936 4.299721 36 37 38 39 40 36 H 0.000000 37 H 4.282712 0.000000 38 C 7.120535 7.343181 0.000000 39 C 7.446826 7.936558 1.396399 0.000000 40 C 7.691196 8.198061 1.397183 2.397147 0.000000 41 C 8.269111 9.206859 2.423676 1.388529 2.771854 42 H 7.290118 7.558784 2.152735 1.084993 3.385444 43 C 8.489754 9.432817 2.424164 2.773250 1.387219 44 H 7.734339 8.042196 2.151513 3.384189 1.085106 45 C 8.757890 9.888315 2.800328 2.403758 2.402818 46 H 8.722999 9.784544 3.401965 2.145607 3.854636 47 H 9.094631 10.162048 3.402986 3.856124 2.145372 48 H 9.536032 10.905480 3.883118 3.385844 3.384474 49 H 7.835322 6.427812 2.764144 3.603020 3.598260 50 H 7.307064 7.968942 6.297605 7.542432 5.558838 41 42 43 44 45 41 C 0.000000 42 H 2.138850 0.000000 43 C 2.403212 3.858157 0.000000 44 H 3.856919 4.288294 2.138971 0.000000 45 C 1.387686 3.381662 1.388766 3.382027 0.000000 46 H 1.082788 2.458980 3.385276 4.939703 2.145432 47 H 3.385048 4.941028 1.082876 2.460963 2.146257 48 H 2.145831 4.274575 2.146084 4.274766 1.082791 49 H 4.841142 3.634271 4.837031 3.619450 5.352833 50 H 8.078485 8.252284 6.261263 4.650734 7.511306 46 47 48 49 50 46 H 0.000000 47 H 4.280437 0.000000 48 H 2.472681 2.472353 0.000000 49 H 5.630214 5.623936 6.402141 0.000000 50 H 9.101714 6.036972 8.190839 6.913273 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.1877580 0.1293641 Leave Link 202 at Mon May 2 11:00:41 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.5979685111 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= 50 NActive= 50 NUniq= 50 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= -0.0044456692 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.5935228419 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3804 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.35D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.20% GePol: Cavity surface area = 408.570 Ang**2 GePol: Cavity volume = 527.030 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095575593 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.5839652826 Hartrees. Leave Link 301 at Mon May 2 11:00:41 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62603 LenP2D= 133675. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 6.03D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 11:00:45 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 11:00:46 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000028 -0.000036 -0.000207 Rot= 1.000000 0.000000 0.000034 -0.000051 Ang= -0.01 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= -1558.86055583996 Leave Link 401 at Mon May 2 11:01:11 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43411248. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2004. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 2473 796. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-13 for 1461 1327. E= -1559.44633574062 DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44633574062 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.668 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=8.89D-04 OVMax= 2.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -1559.44655454107 Delta-E= -0.000218800446 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44655454107 IErMin= 2 ErrMin= 5.96D-05 ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-06 BMatP= 1.78D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.105D+01 Coeff: -0.467D-01 0.105D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=4.00D-04 DE=-2.19D-04 OVMax= 1.20D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.50D-06 CP: 1.00D+00 1.08D+00 E= -1559.44656470233 Delta-E= -0.000010161268 Rises=F Damp=F DIIS: error= 4.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44656470233 IErMin= 3 ErrMin= 4.80D-05 ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-06 BMatP= 7.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-01 0.463D+00 0.591D+00 Coeff: -0.545D-01 0.463D+00 0.591D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=2.11D-04 DE=-1.02D-05 OVMax= 4.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.11D+00 7.27D-01 E= -1559.44656908193 Delta-E= -0.000004379594 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44656908193 IErMin= 4 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 4.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-02-0.501D-02 0.165D+00 0.849D+00 Coeff: -0.873D-02-0.501D-02 0.165D+00 0.849D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=5.93D-05 DE=-4.38D-06 OVMax= 1.93D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.30D-07 CP: 1.00D+00 1.12D+00 8.63D-01 9.08D-01 E= -1559.44656936687 Delta-E= -0.000000284938 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44656936687 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-08 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-03-0.529D-01 0.264D-01 0.460D+00 0.566D+00 Coeff: 0.987D-03-0.529D-01 0.264D-01 0.460D+00 0.566D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=2.44D-05 DE=-2.85D-07 OVMax= 8.85D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.89D-07 CP: 1.00D+00 1.12D+00 8.63D-01 1.03D+00 7.35D-01 E= -1559.44656946008 Delta-E= -0.000000093213 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44656946008 IErMin= 6 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 8.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.234D-01-0.778D-02 0.104D+00 0.240D+00 0.686D+00 Coeff: 0.147D-02-0.234D-01-0.778D-02 0.104D+00 0.240D+00 0.686D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=5.91D-06 DE=-9.32D-08 OVMax= 2.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.45D-08 CP: 1.00D+00 1.12D+00 8.71D-01 1.04D+00 8.03D-01 CP: 8.59D-01 E= -1559.44656946616 Delta-E= -0.000000006082 Rises=F Damp=F DIIS: error= 5.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44656946616 IErMin= 7 ErrMin= 5.93D-07 ErrMax= 5.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-10 BMatP= 5.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.329D-02-0.609D-02-0.964D-02 0.290D-01 0.264D+00 Coeff-Com: 0.726D+00 Coeff: 0.467D-03-0.329D-02-0.609D-02-0.964D-02 0.290D-01 0.264D+00 Coeff: 0.726D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=5.25D-06 DE=-6.08D-09 OVMax= 7.53D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.00D-08 CP: 1.00D+00 1.12D+00 8.74D-01 1.05D+00 8.13D-01 CP: 9.61D-01 9.50D-01 E= -1559.44656946668 Delta-E= -0.000000000517 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44656946668 IErMin= 8 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-11 BMatP= 4.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-04 0.195D-02-0.139D-02-0.177D-01-0.207D-01 0.963D-02 Coeff-Com: 0.272D+00 0.756D+00 Coeff: -0.160D-04 0.195D-02-0.139D-02-0.177D-01-0.207D-01 0.963D-02 Coeff: 0.272D+00 0.756D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.14D-06 DE=-5.17D-10 OVMax= 2.53D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.12D+00 8.74D-01 1.05D+00 8.20D-01 CP: 9.76D-01 1.01D+00 1.00D+00 E= -1559.44656946682 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 7.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44656946682 IErMin= 9 ErrMin= 7.64D-08 ErrMax= 7.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-12 BMatP= 5.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-04 0.113D-02-0.284D-03-0.774D-02-0.114D-01-0.116D-01 Coeff-Com: 0.848D-01 0.352D+00 0.593D+00 Coeff: -0.362D-04 0.113D-02-0.284D-03-0.774D-02-0.114D-01-0.116D-01 Coeff: 0.848D-01 0.352D+00 0.593D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=2.97D-07 DE=-1.37D-10 OVMax= 8.46D-07 Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -1559.44656947 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0037 KE= 1.553655301406D+03 PE=-8.767201952550D+03 EE= 3.099516116395D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.00 (included in total energy above) Leave Link 502 at Mon May 2 12:21:27 2016, MaxMem= 1073741824 cpu: 19244.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 12:21:27 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.43905498D+02 Leave Link 801 at Mon May 2 12:21:27 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 50. Will process 51 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 72010 NPrTT= 221433 LenC2= 62603 LenP2D= 133675. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 3 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Mon May 2 12:21:38 2016, MaxMem= 1073741824 cpu: 39.5 (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 Mon May 2 12:21:38 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 50. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1073741320. G2DrvN: will do 51 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= 2.0791, EpsInf= 1.9228) 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 = 283 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 Mon May 2 17:47:45 2016, MaxMem= 1073741824 cpu: 78158.6 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0791, EpsInf= 1.9228) 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= 1073740383 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= 760000000 NMat= 153 IRICut= 382 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 147 vectors produced by pass 0 Test12= 8.15D-14 1.00D-09 XBig12= 1.05D-01 1.13D-01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 8.15D-14 1.00D-09 XBig12= 1.42D-02 1.79D-02. 147 vectors produced by pass 2 Test12= 8.15D-14 1.00D-09 XBig12= 3.26D-04 2.46D-03. 147 vectors produced by pass 3 Test12= 8.15D-14 1.00D-09 XBig12= 3.78D-06 1.78D-04. 147 vectors produced by pass 4 Test12= 8.15D-14 1.00D-09 XBig12= 3.18D-08 1.44D-05. 147 vectors produced by pass 5 Test12= 8.15D-14 1.00D-09 XBig12= 2.43D-10 1.02D-06. 129 vectors produced by pass 6 Test12= 8.15D-14 1.00D-09 XBig12= 1.13D-12 9.82D-08. 27 vectors produced by pass 7 Test12= 8.15D-14 1.00D-09 XBig12= 4.96D-15 5.90D-09. 27 vectors produced by pass 8 Test12= 8.15D-14 1.00D-09 XBig12= 1.93D-14 9.17D-09. 26 vectors produced by pass 9 Test12= 8.15D-14 1.00D-09 XBig12= 2.74D-14 9.07D-09. 15 vectors produced by pass 10 Test12= 8.15D-14 1.00D-09 XBig12= 1.50D-14 6.02D-09. 13 vectors produced by pass 11 Test12= 8.15D-14 1.00D-09 XBig12= 1.49D-14 5.82D-09. 12 vectors produced by pass 12 Test12= 8.15D-14 1.00D-09 XBig12= 1.18D-14 6.33D-09. 10 vectors produced by pass 13 Test12= 8.15D-14 1.00D-09 XBig12= 1.26D-14 5.15D-09. 8 vectors produced by pass 14 Test12= 8.15D-14 1.00D-09 XBig12= 6.56D-15 6.04D-09. 7 vectors produced by pass 15 Test12= 8.15D-14 1.00D-09 XBig12= 1.27D-14 5.75D-09. 7 vectors produced by pass 16 Test12= 8.15D-14 1.00D-09 XBig12= 2.24D-14 7.50D-09. 5 vectors produced by pass 17 Test12= 8.15D-14 1.00D-09 XBig12= 5.27D-15 3.93D-09. 5 vectors produced by pass 18 Test12= 8.15D-14 1.00D-09 XBig12= 1.40D-14 4.98D-09. 4 vectors produced by pass 19 Test12= 8.15D-14 1.00D-09 XBig12= 4.91D-15 2.84D-09. 4 vectors produced by pass 20 Test12= 8.15D-14 1.00D-09 XBig12= 7.81D-15 4.74D-09. 3 vectors produced by pass 21 Test12= 8.15D-14 1.00D-09 XBig12= 3.54D-15 2.75D-09. 3 vectors produced by pass 22 Test12= 8.15D-14 1.00D-09 XBig12= 1.23D-14 5.11D-09. 3 vectors produced by pass 23 Test12= 8.15D-14 1.00D-09 XBig12= 1.07D-14 4.63D-09. 3 vectors produced by pass 24 Test12= 8.15D-14 1.00D-09 XBig12= 1.30D-14 4.99D-09. 3 vectors produced by pass 25 Test12= 8.15D-14 1.00D-09 XBig12= 1.06D-14 4.30D-09. 3 vectors produced by pass 26 Test12= 8.15D-14 1.00D-09 XBig12= 5.24D-15 2.94D-09. 3 vectors produced by pass 27 Test12= 8.15D-14 1.00D-09 XBig12= 4.62D-15 3.09D-09. 3 vectors produced by pass 28 Test12= 8.15D-14 1.00D-09 XBig12= 4.77D-15 2.71D-09. 3 vectors produced by pass 29 Test12= 8.15D-14 1.00D-09 XBig12= 9.54D-15 3.79D-09. 3 vectors produced by pass 30 Test12= 8.15D-14 1.00D-09 XBig12= 6.50D-15 3.94D-09. 3 vectors produced by pass 31 Test12= 8.15D-14 1.00D-09 XBig12= 5.29D-15 3.61D-09. 3 vectors produced by pass 32 Test12= 8.15D-14 1.00D-09 XBig12= 5.71D-15 3.21D-09. 3 vectors produced by pass 33 Test12= 8.15D-14 1.00D-09 XBig12= 2.27D-15 1.83D-09. 3 vectors produced by pass 34 Test12= 8.15D-14 1.00D-09 XBig12= 6.49D-15 3.60D-09. 3 vectors produced by pass 35 Test12= 8.15D-14 1.00D-09 XBig12= 5.67D-15 3.20D-09. 3 vectors produced by pass 36 Test12= 8.15D-14 1.00D-09 XBig12= 5.67D-15 4.01D-09. 3 vectors produced by pass 37 Test12= 8.15D-14 1.00D-09 XBig12= 4.82D-15 2.87D-09. 2 vectors produced by pass 38 Test12= 8.15D-14 1.00D-09 XBig12= 2.69D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 1234 with 153 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 May 3 20:48:25 2016, MaxMem= 1073741824 cpu: 388530.3 (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= 72010 NPrTT= 221433 LenC2= 62603 LenP2D= 133675. 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 = 283 Leave Link 701 at Tue May 3 20:55:01 2016, MaxMem= 1073741824 cpu: 1575.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue May 3 20:55:01 2016, MaxMem= 1073741824 cpu: 0.1 (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 May 4 01:22:52 2016, MaxMem= 1073741824 cpu: 64218.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.57847529D-01-1.83849972D-01 6.32422030D-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 0.000127640 -0.000164023 0.000189985 2 6 0.000116218 -0.000160513 0.000142361 3 6 -0.000115173 -0.000025858 -0.000081397 4 6 0.000009043 0.000124452 0.000177127 5 6 -0.000009122 -0.000101005 0.000017911 6 6 0.000160491 0.000022374 0.000275031 7 6 -0.000109936 0.000110871 0.000113629 8 8 -0.000142172 -0.000061898 -0.000101916 9 14 -0.000103576 0.000052615 -0.000017745 10 1 -0.000030929 0.000062850 -0.000050727 11 6 -0.000572623 -0.000423504 0.000670678 12 6 0.001433393 -0.000399324 -0.000289283 13 6 0.000023725 -0.000071842 -0.000069848 14 6 -0.000007233 0.000134819 -0.000025839 15 6 -0.000021606 -0.000065060 -0.000091302 16 6 0.000072306 0.000120041 -0.000107618 17 6 0.000054807 -0.000073206 -0.000173077 18 6 0.000014938 0.000106064 -0.000126291 19 1 0.000002821 -0.000038466 0.000079636 20 1 0.000051938 -0.000023741 -0.000062632 21 1 -0.000049395 0.000004628 0.000113463 22 1 0.000000383 0.000018390 -0.000028660 23 1 -0.000030913 0.000010465 0.000049183 24 1 -0.001777755 -0.000350221 -0.000035178 25 1 0.000126909 -0.000069217 0.000352813 26 6 0.000441688 0.000121723 0.001043609 27 6 -0.000997047 0.000994799 -0.000929840 28 1 -0.000030695 0.000027964 -0.000048234 29 1 0.000102233 -0.000019789 -0.000141623 30 1 -0.000046362 0.000015737 0.000094939 31 1 0.000492164 0.000876436 -0.000282270 32 1 -0.001349116 -0.000201597 -0.000554676 33 1 0.000704209 0.000324518 0.000361571 34 1 0.000876605 0.000071366 0.000249751 35 1 -0.000028846 -0.000505536 -0.000881447 36 1 0.000008795 0.000037814 -0.000163639 37 1 -0.000142482 0.000049837 0.000099359 38 6 -0.000028261 0.000025149 0.000036361 39 6 -0.000037472 0.000005652 0.000020343 40 6 0.000024925 0.000006065 0.000061415 41 6 -0.000029242 0.000040564 0.000047695 42 1 0.000001504 0.000005134 0.000005695 43 6 0.000028840 0.000034538 0.000091322 44 1 0.000000483 -0.000026825 -0.000020204 45 6 0.000019543 0.000014322 0.000080888 46 1 0.000003774 -0.000007341 -0.000002698 47 1 -0.000002468 -0.000030175 -0.000034677 48 1 -0.000001210 -0.000017729 -0.000022808 49 1 0.000011520 -0.000030357 0.000001642 50 1 0.000752743 -0.000551959 -0.000032776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777755 RMS 0.000349229 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 01:22:52 2016, MaxMem= 1073741824 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 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004069442 Current lowest Hessian eigenvalue = 0.0000118536 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 0.481554 1.617380 -0.084119 2 6 1.961027 0.688186 0.473135 3 6 2.166441 0.445616 1.827736 4 6 2.817024 0.110359 -0.458705 5 6 3.239209 -0.325107 2.249533 6 6 3.861408 -0.704380 -0.041601 7 6 4.082207 -0.910509 1.312862 8 8 -0.438877 0.969716 -1.294245 9 14 -1.248608 -0.479624 -1.296462 10 1 -0.322929 0.841449 0.865202 11 6 1.367678 2.714442 -1.369481 12 6 0.018612 3.141586 0.872135 13 6 -0.126876 -1.868965 -0.758433 14 6 0.528479 -2.638720 -1.722460 15 6 0.159417 -2.115820 0.588452 16 6 1.446429 -3.615876 -1.359232 17 6 1.080128 -3.084787 0.956733 18 6 1.726270 -3.834711 -0.018483 19 1 0.323383 -2.471783 -2.774826 20 1 -0.333268 -1.532609 1.359643 21 1 1.945008 -4.201426 -2.121686 22 1 1.299298 -3.252805 2.003724 23 1 2.448002 -4.589453 0.268519 24 1 -1.073329 3.141141 0.862307 25 1 0.315126 2.991397 1.911282 26 6 0.683122 4.070330 -1.285792 27 6 0.582204 4.387711 0.210821 28 1 4.904317 -1.534797 1.639611 29 1 1.471611 0.847712 2.558296 30 1 2.657565 0.280029 -1.517677 31 1 1.223776 4.847338 -1.825642 32 1 -0.319537 4.014904 -1.717291 33 1 1.581247 4.598333 0.596568 34 1 2.407356 2.828949 -1.052223 35 1 1.357620 2.292360 -2.370629 36 1 3.405492 -0.488702 3.307164 37 1 4.504643 -1.174814 -0.774838 38 6 -2.774061 -0.372073 -0.228590 39 6 -3.346297 -1.513147 0.337470 40 6 -3.400729 0.857764 -0.012004 41 6 -4.506608 -1.429904 1.095600 42 1 -2.877400 -2.480746 0.192223 43 6 -4.559968 0.946953 0.744691 44 1 -2.975690 1.759446 -0.440684 45 6 -5.114275 -0.199131 1.299587 46 1 -4.934841 -2.324614 1.529809 47 1 -5.031759 1.908635 0.903437 48 1 -6.018171 -0.131572 1.891908 49 1 -1.606217 -0.703609 -2.711878 50 1 -0.038685 5.265016 0.404483 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34339 NET REACTION COORDINATE UP TO THIS POINT = 7.05832 # 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 8 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed May 4 01:22:55 2016, MaxMem= 1073741824 cpu: 6.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.481948 1.613560 -0.085365 2 6 0 1.960512 0.685852 0.477669 3 6 0 2.158382 0.442108 1.832976 4 6 0 2.824150 0.112417 -0.449375 5 6 0 3.231180 -0.325309 2.260460 6 6 0 3.868548 -0.699495 -0.026853 7 6 0 4.081809 -0.906620 1.328406 8 8 0 -0.441730 0.968565 -1.295033 9 14 0 -1.253295 -0.479635 -1.297526 10 1 0 -0.323928 0.839773 0.864102 11 6 0 1.370371 2.706679 -1.372465 12 6 0 0.017189 3.139664 0.865136 13 6 0 -0.129005 -1.868860 -0.764795 14 6 0 0.529470 -2.632670 -1.731325 15 6 0 0.158939 -2.118507 0.581073 16 6 0 1.451732 -3.606890 -1.371305 17 6 0 1.083893 -3.084592 0.946170 18 6 0 1.732851 -3.828699 -0.031363 19 1 0 0.323066 -2.463916 -2.783021 20 1 0 -0.335351 -1.539220 1.354083 21 1 0 1.952098 -4.188803 -2.135168 22 1 0 1.304239 -3.254502 1.992575 23 1 0 2.457427 -4.581458 0.253637 24 1 0 -1.077529 3.135140 0.852442 25 1 0 0.311362 2.993359 1.906091 26 6 0 0.684113 4.063966 -1.294216 27 6 0 0.581486 4.385354 0.200618 28 1 0 4.904119 -1.528510 1.658989 29 1 0 1.458036 0.841582 2.559391 30 1 0 2.670420 0.283181 -1.508887 31 1 0 1.225235 4.841962 -1.835187 32 1 0 -0.319896 4.004959 -1.727782 33 1 0 1.581309 4.596527 0.587990 34 1 0 2.410894 2.823346 -1.053936 35 1 0 1.361983 2.280083 -2.373361 36 1 0 3.392114 -0.488966 3.318675 37 1 0 4.516932 -1.167348 -0.756886 38 6 0 -2.775729 -0.372044 -0.225179 39 6 0 -3.348065 -1.512636 0.341732 40 6 0 -3.400607 0.858379 -0.006850 41 6 0 -4.506744 -1.428301 1.102282 42 1 0 -2.880617 -2.480738 0.195151 43 6 0 -4.558244 0.948666 0.752152 44 1 0 -2.975662 1.759504 -0.436742 45 6 0 -5.112716 -0.196975 1.307810 46 1 0 -4.935125 -2.322761 1.536873 47 1 0 -5.029138 1.910679 0.911247 48 1 0 -6.015760 -0.128854 1.901326 49 1 0 -1.614973 -0.701709 -2.712213 50 1 0 -0.036220 5.263457 0.393137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834067 0.000000 3 C 2.804062 1.391194 0.000000 4 C 2.805680 1.390722 2.400222 0.000000 5 C 4.101267 2.411511 1.386567 2.774974 0.000000 6 C 4.101550 2.411293 2.772525 1.388703 2.403758 7 C 4.616173 2.785609 2.402754 2.404298 1.389322 8 O 1.653026 2.998861 4.101485 3.480531 5.273131 9 Si 2.976889 3.852043 4.721143 4.206595 5.726570 10 H 1.466176 2.322001 2.694200 3.487787 3.993247 11 C 1.908096 2.802678 4.003010 3.113802 5.084654 12 C 1.857000 3.154019 3.577462 4.332574 4.927749 13 C 3.600297 3.526520 4.161865 3.570163 4.777610 14 C 4.554329 4.235578 4.981149 3.800586 5.343921 15 C 3.804839 3.334784 3.481635 3.625217 3.933773 16 C 5.463262 4.701616 5.211637 4.070225 5.208160 17 C 4.847580 3.899256 3.791907 3.898320 3.735216 18 C 5.584431 4.548858 4.679383 4.110726 4.446480 19 H 4.891666 4.820203 5.755066 4.282384 6.202214 20 H 3.560901 3.315122 3.220823 3.995349 3.874951 21 H 6.326962 5.530754 6.101971 4.701369 5.990341 22 H 5.356494 4.272238 3.797362 4.428249 3.516396 23 H 6.511198 5.295438 5.274462 4.760375 4.768735 24 H 2.372057 3.920352 4.322614 5.104378 5.702824 25 H 2.428753 3.175638 3.150509 4.490228 4.434464 26 C 2.739832 4.022490 5.007060 4.572554 6.195886 27 C 2.788285 3.957876 4.549767 4.869293 5.783958 28 H 5.698331 3.868299 3.384181 3.385869 2.146669 29 H 2.922916 2.147161 1.085238 3.383876 2.143603 30 H 2.930142 2.147678 3.384596 1.084141 3.859105 31 H 3.746589 4.812815 5.803869 5.181274 6.891939 32 H 3.009862 4.591377 5.613801 5.164419 6.875131 33 H 3.249630 3.930566 4.375180 4.767392 5.453779 34 H 2.474377 2.667872 3.750776 2.808097 4.644579 35 H 2.540401 3.320870 4.658934 3.246294 5.635091 36 H 4.947442 3.391312 2.143898 3.857777 1.082822 37 H 4.946259 3.390244 3.854931 2.144265 3.386231 38 C 3.817674 4.903583 5.407800 5.625266 6.501042 39 C 4.962309 5.747418 6.030405 6.431398 6.955410 40 C 3.956096 5.385733 5.870315 6.284894 7.107912 41 C 5.962422 6.832655 6.961052 7.650062 7.901483 42 H 5.305545 5.791686 6.051198 6.299541 6.801870 43 C 5.152384 6.529823 6.821865 7.526136 8.035741 44 H 3.478481 5.133682 5.765896 6.029168 7.081400 45 C 6.043115 7.176285 7.317997 8.134940 8.399084 46 H 6.889918 7.597596 7.619056 8.371476 8.438124 47 H 5.608349 7.109388 7.393695 8.170628 8.663306 48 H 7.014497 8.143185 8.194344 9.150301 9.255997 49 H 4.081406 4.988463 6.017081 5.048668 6.953729 50 H 3.717420 4.994853 5.489519 5.951870 6.737737 6 7 8 9 10 6 C 0.000000 7 C 1.387483 0.000000 8 O 4.792620 5.555282 0.000000 9 Si 5.281688 5.961642 1.660099 0.000000 10 H 4.554120 4.761930 2.166179 2.697628 0.000000 11 C 4.433236 5.263319 2.512120 4.128176 3.370196 12 C 5.510695 5.753970 3.096871 4.403472 2.325051 13 C 4.229941 4.799828 2.903434 1.864880 3.166701 14 C 4.218036 4.996029 3.755326 2.828780 4.418415 15 C 4.018006 4.173259 3.662047 2.865212 3.010762 16 C 4.012667 4.636508 4.952354 4.135498 5.284206 17 C 3.793384 3.725206 4.876330 4.157213 4.170052 18 C 3.788554 3.988123 5.416587 4.662239 5.179462 19 H 4.824944 5.784215 3.818500 2.937513 4.963312 20 H 4.503876 4.462303 3.649400 2.999395 2.428954 21 H 4.504780 5.225394 5.747580 4.973341 6.281918 22 H 4.145097 3.697102 5.629482 5.006559 4.548347 23 H 4.139996 4.159108 6.450291 5.744608 6.123590 24 H 6.319911 6.571235 3.116077 4.209495 2.415939 25 H 5.479692 5.455256 3.861882 4.977248 2.475331 26 C 5.868339 6.567283 3.293786 4.939420 4.008728 27 C 6.059060 6.444311 3.867608 5.411005 3.719022 28 H 2.145165 1.082694 6.598464 6.910490 5.794228 29 H 3.856702 3.384629 4.299049 4.896196 2.459553 30 H 2.144199 3.384949 3.193895 4.002762 3.860957 31 H 6.400385 7.156433 4.251323 5.895048 5.069870 32 H 6.524424 7.269037 3.069495 4.600862 4.091000 33 H 5.801496 6.089774 4.560765 6.112084 4.221299 34 H 3.948426 4.730767 3.411129 4.939160 3.884930 35 H 4.546081 5.590671 2.477146 3.951347 3.924023 36 H 3.385834 2.147390 6.173254 6.548987 4.647520 37 H 1.082698 2.146102 5.425869 5.836160 5.485440 38 C 6.655298 7.051612 2.896442 1.865291 2.943869 39 C 7.271627 7.519561 4.157179 2.853474 3.866795 40 C 7.434245 7.802864 3.229011 2.840260 3.197634 41 C 8.482430 8.607353 5.293054 4.152586 4.764120 42 H 6.983791 7.227550 4.479565 2.980046 4.243813 43 C 8.621724 8.855770 4.597505 4.142935 4.237196 44 H 7.284086 7.748023 2.789813 2.953174 3.093508 45 C 9.093787 9.221892 5.472785 4.665061 4.919778 46 H 9.087623 9.129841 6.248449 4.998680 5.631819 47 H 9.319971 9.545708 5.176829 4.984904 4.825771 48 H 10.086777 10.143671 6.518501 5.747763 5.866092 49 H 6.105749 6.987268 2.484897 1.476979 4.102803 50 H 7.140057 7.476814 4.632543 6.109232 4.457977 11 12 13 14 15 11 C 0.000000 12 C 2.650554 0.000000 13 C 4.853137 5.269095 0.000000 14 C 5.417060 6.350109 1.396845 0.000000 15 C 5.344745 5.267746 1.398784 2.397674 0.000000 16 C 6.314094 7.250902 2.426383 1.388988 2.774595 17 C 6.244754 6.315519 2.424155 2.771389 1.386418 18 C 6.681401 7.232240 2.800964 2.401767 2.403546 19 H 5.460912 6.693483 2.152137 1.084963 3.385760 20 H 5.326463 4.717553 2.154272 3.385749 1.085100 21 H 6.961881 8.151817 3.404562 2.146744 3.857397 22 H 6.845695 6.619137 3.402540 3.854137 2.143486 23 H 7.546048 8.120617 3.883944 3.384504 3.384729 24 H 3.335567 1.094801 5.343704 6.521191 5.404008 25 H 3.457255 1.091573 5.564955 6.703026 5.282999 26 C 1.522925 2.441705 6.011644 6.712668 6.481936 27 C 2.432052 1.520446 6.368045 7.279269 6.528667 28 H 6.293958 6.804715 5.596686 5.643664 4.901707 29 H 4.352673 3.198081 4.573336 5.598473 3.789924 30 H 2.753557 4.564550 3.608564 3.624270 4.055069 31 H 2.189660 3.413054 6.929274 7.507663 7.444691 32 H 2.160737 2.754194 5.955294 6.691752 6.561777 33 H 2.731191 2.155396 6.823227 7.664651 6.864027 34 H 1.094422 3.084270 5.343358 5.810914 5.671549 35 H 1.088047 3.610431 4.693000 5.023985 5.433561 36 H 6.025478 5.529642 5.565709 6.188109 4.539085 37 H 5.028704 6.436536 4.698607 4.358503 4.656924 38 C 5.290081 4.617497 3.088170 4.278230 3.508910 39 C 6.557799 5.765655 3.422520 4.537325 3.566993 40 C 5.295598 4.200708 4.326164 5.532337 4.677379 41 C 7.600192 6.433390 4.779610 5.902820 4.745170 42 H 6.887497 6.358858 2.977794 3.919577 3.085295 43 C 6.538584 5.074231 5.464224 6.699139 5.629266 44 H 4.545407 3.543570 4.623429 5.766549 5.089267 45 C 7.592463 6.135555 5.650510 6.855889 5.657806 46 H 8.574310 7.403697 5.348130 6.374869 5.186979 47 H 6.841248 5.194030 6.411344 7.650054 6.577195 48 H 8.562295 6.939263 6.692512 7.893370 6.620325 49 H 4.724861 5.497047 2.713444 3.047850 3.999977 50 H 3.410713 2.176265 7.226296 8.196473 7.386934 16 17 18 19 20 16 C 0.000000 17 C 2.403912 0.000000 18 C 1.386965 1.389393 0.000000 19 H 2.138509 3.856288 3.379608 0.000000 20 H 3.859621 2.137480 3.382105 4.290012 0.000000 21 H 1.082809 3.386400 2.145633 2.459409 4.942428 22 H 3.385501 1.082767 2.147029 4.939032 2.457259 23 H 2.145144 2.146347 1.082997 4.273262 4.273852 24 H 7.536391 6.585256 7.561376 6.821120 4.759423 25 H 7.456880 6.201591 7.232899 7.195120 4.611639 26 C 7.709554 7.502068 8.061564 6.705232 6.280803 27 C 8.191717 7.523851 8.297597 7.475384 6.105050 28 H 5.041956 4.186123 4.266743 6.449223 5.248346 29 H 5.936271 4.261138 5.347808 6.384029 3.215155 30 H 4.078822 4.459402 4.468745 3.831452 4.533476 31 H 8.464608 8.401558 8.870841 7.422139 7.302490 32 H 7.823425 7.705995 8.273923 6.585838 6.343189 33 H 8.435146 7.705537 8.449320 7.924440 6.473629 34 H 6.509121 6.376918 6.764252 5.941708 5.689675 35 H 5.972321 6.314772 6.552840 4.873673 5.600165 36 H 5.956714 4.206416 5.012956 7.109864 4.342425 37 H 3.965391 4.285088 3.919220 4.834751 5.304633 38 C 5.445114 4.860726 5.684481 4.530012 3.132381 39 C 5.509850 4.741165 5.596343 4.913880 3.178365 40 C 6.733912 6.046984 6.951381 5.710562 4.122671 41 C 6.809429 5.832915 6.780826 6.284516 4.180457 42 H 4.742494 4.079952 4.811693 4.374171 2.950925 43 C 7.834665 6.938193 7.938198 6.926063 4.938089 44 H 7.019502 6.469752 7.318636 5.850120 4.589103 45 C 7.867475 6.845953 7.864133 7.170888 4.962557 46 H 7.134313 6.095727 7.013495 6.806613 4.669611 47 H 8.812224 7.894498 8.919275 7.837779 5.842049 48 H 8.863989 7.749438 8.801427 8.220483 5.878406 49 H 4.432019 5.132814 5.307820 2.620378 4.344378 50 H 9.165714 8.440996 9.272385 8.362377 6.876722 21 22 23 24 25 21 H 0.000000 22 H 4.281460 0.000000 23 H 2.473040 2.472764 0.000000 24 H 8.470218 6.913772 8.508841 0.000000 25 H 8.402811 6.326851 8.044504 1.749085 0.000000 26 C 8.391852 8.046584 8.960125 2.928180 3.395160 27 C 8.991698 7.880411 9.161096 2.177209 2.217939 28 H 5.494289 4.006179 4.157139 7.627599 6.449944 29 H 6.898387 4.137975 5.977009 3.821410 2.524244 30 H 4.572402 5.161578 5.178472 5.268460 4.957045 31 H 9.064934 8.956044 9.730484 3.929289 4.271962 32 H 8.512675 8.317369 9.239377 2.826331 3.824507 33 H 9.205167 7.980494 9.225767 3.045490 2.433167 34 H 7.109837 6.888116 7.519510 3.987554 3.633001 35 H 6.500111 7.049564 7.428449 4.133781 4.463886 36 H 6.745876 3.710250 5.197748 6.260524 4.859322 37 H 4.196097 4.715628 4.113254 7.238738 6.487661 38 C 6.369305 5.465632 6.733079 4.042956 5.039681 39 C 6.433399 5.234817 6.567280 5.197882 6.011872 40 C 7.658671 6.561179 7.998516 3.364329 4.690010 41 C 7.734216 6.155904 7.691702 5.713749 6.588727 42 H 5.630541 4.619790 5.736825 5.934749 6.563671 43 C 8.781501 7.319425 8.947091 4.111703 5.406053 44 H 7.908844 7.025623 8.378716 2.675309 4.220876 45 C 8.814782 7.141056 8.811472 5.252911 6.321138 46 H 8.024950 6.324987 7.835702 6.718495 7.478173 47 H 9.758175 8.243787 9.931211 4.137387 5.539210 48 H 9.811383 7.959924 9.712645 6.011650 7.055545 49 H 5.021633 6.097014 6.358708 5.264696 6.220372 50 H 9.984536 8.769872 10.156775 2.413507 2.750125 26 27 28 29 30 26 C 0.000000 27 C 1.532433 0.000000 28 H 7.603003 7.468988 0.000000 29 H 5.082618 4.346317 4.278265 0.000000 30 H 4.276193 4.910588 4.278677 4.281656 0.000000 31 H 1.091211 2.183439 8.144100 5.947231 4.793486 32 H 1.095214 2.162387 8.329455 5.616747 4.779281 33 H 2.152042 1.092839 7.050120 4.242786 4.918131 34 H 2.139777 2.713025 5.702174 4.229830 2.593602 35 H 2.192328 3.415656 6.581181 5.139120 2.539081 36 H 7.024331 6.432799 2.474141 2.467292 4.941904 37 H 6.507370 6.872921 2.473217 4.938657 2.465592 38 C 5.726389 5.838239 7.991719 5.210709 5.633629 39 C 7.073420 7.088551 8.356671 5.793009 6.547664 40 C 5.349583 5.323501 8.800042 5.494751 6.280473 41 C 7.928000 7.778281 9.427847 6.546307 7.826817 42 H 7.599912 7.689564 7.978200 5.954103 6.430941 43 C 6.432342 6.207402 9.823191 6.282771 7.603207 44 H 4.409054 4.467059 8.791705 5.429279 5.933571 45 C 7.650449 7.392397 10.111048 6.769035 8.291051 46 H 8.965555 8.787342 9.872004 7.206324 8.597203 47 H 6.491683 6.173177 10.538346 6.778110 8.233407 48 H 8.525229 8.172768 11.011882 7.565211 9.340721 49 H 5.477971 6.259970 7.892374 6.294040 4.558793 50 H 2.191990 1.090729 8.493536 5.145721 5.978858 31 32 33 34 35 31 H 0.000000 32 H 1.760551 0.000000 33 H 2.461466 3.054068 0.000000 34 H 2.467985 3.050818 2.555055 0.000000 35 H 2.621366 2.494130 3.766115 1.770940 0.000000 36 H 7.725054 7.709806 6.049620 5.572606 6.647431 37 H 6.936123 7.147747 6.606726 4.522087 4.944842 38 C 6.766514 5.238997 6.658208 6.148042 5.363686 39 C 8.126190 6.625446 7.853740 7.342631 6.628800 40 C 6.372611 4.727933 6.256762 6.223426 5.504896 41 C 8.988910 7.420193 8.580643 8.401160 7.763643 42 H 8.637258 7.233203 8.375607 7.595631 6.874759 43 C 7.436445 5.783994 7.143385 7.439440 6.825730 44 H 5.394881 3.709710 5.464866 5.525185 4.778772 45 C 8.685559 7.059899 8.264730 8.444222 7.849112 46 H 10.032651 8.485184 9.552007 9.335882 8.725232 47 H 7.433203 5.790289 7.142568 7.749128 7.195244 48 H 9.544766 7.918441 9.042651 9.405188 8.860419 49 H 6.290329 4.979864 7.012764 5.602097 4.227075 50 H 2.595064 2.482456 1.760444 3.746536 4.302209 36 37 38 39 40 36 H 0.000000 37 H 4.282011 0.000000 38 C 7.114413 7.355143 0.000000 39 C 7.439093 7.948859 1.396390 0.000000 40 C 7.682156 8.206921 1.397170 2.397078 0.000000 41 C 8.257524 9.216904 2.423683 1.388556 2.771753 42 H 7.284965 7.573314 2.152735 1.084996 3.385395 43 C 8.477147 9.439996 2.424213 2.773262 1.387212 44 H 7.727053 8.050336 2.151332 3.384021 1.085085 45 C 8.744196 9.896196 2.800394 2.403802 2.402794 46 H 8.710943 9.794778 3.401928 2.145560 3.854540 47 H 9.081382 10.167810 3.402960 3.856091 2.145308 48 H 9.520854 10.912477 3.883164 3.385822 3.384493 49 H 7.841415 6.452935 2.764304 3.603858 3.597410 50 H 7.307710 7.962976 6.296515 7.542306 5.557319 41 42 43 44 45 41 C 0.000000 42 H 2.138879 0.000000 43 C 2.403168 3.858173 0.000000 44 H 3.856799 4.288120 2.139040 0.000000 45 C 1.387663 3.381694 1.388772 3.382051 0.000000 46 H 1.082792 2.458898 3.385272 4.939589 2.145455 47 H 3.384992 4.941000 1.082830 2.461035 2.146264 48 H 2.145732 4.274520 2.146160 4.274886 1.082770 49 H 4.841555 3.635872 4.836156 3.617570 5.352527 50 H 8.078867 8.252415 6.260592 4.648301 7.511574 46 47 48 49 50 46 H 0.000000 47 H 4.280451 0.000000 48 H 2.472616 2.472524 0.000000 49 H 5.630804 5.622327 6.401550 0.000000 50 H 9.102643 6.036455 8.191859 6.907884 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390785 0.1874740 0.1294699 Leave Link 202 at Wed May 4 01:22:56 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2554.5106676424 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= 50 NActive= 50 NUniq= 50 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= -0.0044466288 Hartrees. Nuclear repulsion after empirical dispersion term = 2554.5062210135 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3798 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.32D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 408.542 Ang**2 GePol: Cavity volume = 527.011 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095531364 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2554.4966678772 Hartrees. Leave Link 301 at Wed May 4 01:22:56 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62607 LenP2D= 133668. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 6.03D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 01:23:01 2016, MaxMem= 1073741824 cpu: 19.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 01:23:02 2016, MaxMem= 1073741824 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2f_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000068 0.000001 -0.000118 Rot= 1.000000 -0.000051 0.000058 -0.000097 Ang= -0.01 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= -1558.85989675541 Leave Link 401 at Wed May 4 01:23:28 2016, MaxMem= 1073741824 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 760000000 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= 43274412. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 1067. Iteration 1 A*A^-1 deviation from orthogonality is 7.17D-15 for 2770 1934. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 5.07D-13 for 1452 1325. E= -1559.44645881284 DIIS: error= 2.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44645881284 IErMin= 1 ErrMin= 2.58D-04 ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.668 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=1.26D-03 OVMax= 1.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -1559.44661525059 Delta-E= -0.000156437753 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44661525059 IErMin= 2 ErrMin= 5.60D-05 ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 1.43D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-01 0.107D+01 Coeff: -0.748D-01 0.107D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=1.63D-04 DE=-1.56D-04 OVMax= 5.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.73D-06 CP: 1.00D+00 1.07D+00 E= -1559.44662273649 Delta-E= -0.000007485896 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44662273649 IErMin= 3 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 3.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-01 0.380D+00 0.662D+00 Coeff: -0.425D-01 0.380D+00 0.662D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.05D-04 DE=-7.49D-06 OVMax= 2.73D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.09D+00 8.64D-01 E= -1559.44662400259 Delta-E= -0.000001266105 Rises=F Damp=F DIIS: error= 9.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44662400259 IErMin= 4 ErrMin= 9.05D-06 ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-04-0.839D-01 0.238D+00 0.845D+00 Coeff: 0.948D-04-0.839D-01 0.238D+00 0.845D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=3.62D-05 DE=-1.27D-06 OVMax= 8.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.22D-07 CP: 1.00D+00 1.09D+00 9.85D-01 8.80D-01 E= -1559.44662424077 Delta-E= -0.000000238174 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44662424077 IErMin= 5 ErrMin= 2.62D-06 ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.549D-01 0.645D-01 0.345D+00 0.643D+00 Coeff: 0.220D-02-0.549D-01 0.645D-01 0.345D+00 0.643D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=1.57D-05 DE=-2.38D-07 OVMax= 2.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.09D+00 9.99D-01 9.51D-01 8.14D-01 E= -1559.44662425523 Delta-E= -0.000000014464 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44662425523 IErMin= 6 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.152D-01-0.781D-04 0.516D-01 0.290D+00 0.673D+00 Coeff: 0.104D-02-0.152D-01-0.781D-04 0.516D-01 0.290D+00 0.673D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=6.57D-08 MaxDP=2.99D-06 DE=-1.45D-08 OVMax= 1.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.60D-08 CP: 1.00D+00 1.09D+00 1.00D+00 9.56D-01 8.66D-01 CP: 8.99D-01 E= -1559.44662425747 Delta-E= -0.000000002238 Rises=F Damp=F DIIS: error= 4.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44662425747 IErMin= 7 ErrMin= 4.04D-07 ErrMax= 4.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03 0.194D-02-0.982D-02-0.301D-01 0.270D-01 0.282D+00 Coeff-Com: 0.729D+00 Coeff: 0.112D-03 0.194D-02-0.982D-02-0.301D-01 0.270D-01 0.282D+00 Coeff: 0.729D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=2.39D-06 DE=-2.24D-09 OVMax= 4.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.09D+00 1.00D+00 9.58D-01 8.87D-01 CP: 9.73D-01 8.20D-01 E= -1559.44662425771 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44662425771 IErMin= 8 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-04 0.236D-02-0.437D-02-0.183D-01-0.153D-01 0.592D-01 Coeff-Com: 0.321D+00 0.656D+00 Coeff: -0.483D-04 0.236D-02-0.437D-02-0.183D-01-0.153D-01 0.592D-01 Coeff: 0.321D+00 0.656D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=1.01D-06 DE=-2.41D-10 OVMax= 1.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.91D-09 CP: 1.00D+00 1.09D+00 1.00D+00 9.59D-01 8.92D-01 CP: 9.74D-01 8.60D-01 9.28D-01 E= -1559.44662425777 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 4.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44662425777 IErMin= 9 ErrMin= 4.80D-08 ErrMax= 4.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-04 0.929D-03-0.134D-02-0.622D-02-0.837D-02 0.856D-02 Coeff-Com: 0.988D-01 0.292D+00 0.616D+00 Coeff: -0.282D-04 0.929D-03-0.134D-02-0.622D-02-0.837D-02 0.856D-02 Coeff: 0.988D-01 0.292D+00 0.616D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.02D-09 MaxDP=1.44D-07 DE=-6.18D-11 OVMax= 5.93D-07 Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -1559.44662426 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0037 KE= 1.553644047876D+03 PE=-8.767018980527D+03 EE= 3.099431640516D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.99 (included in total energy above) Leave Link 502 at Wed May 4 02:42:59 2016, MaxMem= 1073741824 cpu: 19065.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 02:43:00 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.44885023D+02 Leave Link 801 at Wed May 4 02:43:00 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 02:43:00 2016, MaxMem= 1073741824 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 May 4 02:43:01 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 02:43:01 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 02:43:01 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62607 LenP2D= 133668. 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 = 282 Leave Link 701 at Wed May 4 02:44:00 2016, MaxMem= 1073741824 cpu: 233.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 02:44:00 2016, MaxMem= 1073741824 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 Wed May 4 03:04:20 2016, MaxMem= 1073741824 cpu: 4874.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.59463674D-01-1.83153209D-01 6.33638617D-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 -0.000004646 -0.000047043 -0.000020809 2 6 0.000008735 -0.000025755 0.000018064 3 6 -0.000047945 -0.000022931 0.000022801 4 6 0.000033097 0.000016072 0.000065588 5 6 -0.000042740 -0.000008410 0.000047461 6 6 0.000034637 0.000030488 0.000093332 7 6 -0.000019591 0.000032992 0.000092229 8 8 -0.000021069 -0.000006718 -0.000006457 9 14 -0.000053817 0.000002108 -0.000015359 10 1 0.000002101 0.000000526 -0.000001555 11 6 0.000014091 -0.000046468 -0.000012151 12 6 0.000003238 -0.000006714 -0.000035501 13 6 -0.000006689 -0.000008199 -0.000038504 14 6 0.000006394 0.000034086 -0.000040541 15 6 0.000002488 -0.000023760 -0.000037615 16 6 0.000025225 0.000057426 -0.000070909 17 6 0.000020928 -0.000000345 -0.000067548 18 6 0.000032164 0.000038245 -0.000067995 19 1 0.000000016 0.000004339 -0.000002105 20 1 0.000002221 -0.000008382 -0.000006866 21 1 0.000000239 0.000010927 -0.000002894 22 1 0.000002697 -0.000000849 -0.000006968 23 1 0.000001109 0.000008037 -0.000007444 24 1 -0.000009041 0.000002167 0.000001121 25 1 -0.000002115 0.000000759 -0.000009593 26 6 0.000014690 -0.000051031 -0.000043393 27 6 -0.000008381 -0.000016726 -0.000059385 28 1 -0.000006083 0.000007042 0.000009298 29 1 0.000003510 -0.000009871 -0.000013077 30 1 0.000006529 0.000002065 0.000016045 31 1 0.000004452 -0.000001188 -0.000005796 32 1 -0.000004569 -0.000001805 -0.000005561 33 1 0.000002628 0.000000398 -0.000003514 34 1 0.000003376 -0.000003033 -0.000001012 35 1 0.000001620 -0.000002979 -0.000001268 36 1 -0.000008053 -0.000000137 -0.000004434 37 1 -0.000001696 0.000010222 0.000019741 38 6 -0.000008630 -0.000000909 0.000014930 39 6 -0.000009583 0.000003937 0.000022774 40 6 -0.000001999 0.000004123 0.000029239 41 6 0.000003118 0.000006426 0.000036122 42 1 -0.000002595 0.000000903 0.000001191 43 6 0.000013857 0.000006380 0.000042259 44 1 -0.000001192 0.000000112 0.000001709 45 6 0.000014726 0.000008876 0.000047766 46 1 0.000000528 0.000000690 0.000003368 47 1 0.000002254 0.000000487 0.000004019 48 1 0.000002654 0.000000835 0.000004439 49 1 -0.000002575 0.000001273 0.000002353 50 1 -0.000000315 0.000001309 -0.000007596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093332 RMS 0.000024675 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 03:04:20 2016, MaxMem= 1073741824 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 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 0.481948 1.613560 -0.085365 2 6 1.960512 0.685852 0.477669 3 6 2.158382 0.442108 1.832976 4 6 2.824150 0.112417 -0.449375 5 6 3.231180 -0.325309 2.260460 6 6 3.868548 -0.699495 -0.026853 7 6 4.081809 -0.906620 1.328406 8 8 -0.441730 0.968565 -1.295033 9 14 -1.253295 -0.479635 -1.297526 10 1 -0.323928 0.839773 0.864102 11 6 1.370371 2.706679 -1.372465 12 6 0.017189 3.139664 0.865136 13 6 -0.129005 -1.868860 -0.764795 14 6 0.529470 -2.632670 -1.731325 15 6 0.158939 -2.118507 0.581073 16 6 1.451732 -3.606890 -1.371305 17 6 1.083893 -3.084592 0.946170 18 6 1.732851 -3.828699 -0.031363 19 1 0.323066 -2.463916 -2.783021 20 1 -0.335351 -1.539220 1.354083 21 1 1.952098 -4.188803 -2.135168 22 1 1.304239 -3.254502 1.992575 23 1 2.457427 -4.581458 0.253637 24 1 -1.077529 3.135140 0.852442 25 1 0.311362 2.993359 1.906091 26 6 0.684113 4.063966 -1.294216 27 6 0.581486 4.385354 0.200618 28 1 4.904119 -1.528510 1.658989 29 1 1.458036 0.841582 2.559391 30 1 2.670420 0.283181 -1.508887 31 1 1.225235 4.841962 -1.835187 32 1 -0.319896 4.004959 -1.727782 33 1 1.581309 4.596527 0.587990 34 1 2.410894 2.823346 -1.053936 35 1 1.361983 2.280083 -2.373361 36 1 3.392114 -0.488966 3.318675 37 1 4.516932 -1.167348 -0.756886 38 6 -2.775729 -0.372044 -0.225179 39 6 -3.348065 -1.512636 0.341732 40 6 -3.400607 0.858379 -0.006850 41 6 -4.506744 -1.428301 1.102282 42 1 -2.880617 -2.480738 0.195151 43 6 -4.558244 0.948666 0.752152 44 1 -2.975662 1.759504 -0.436742 45 6 -5.112716 -0.196975 1.307810 46 1 -4.935125 -2.322761 1.536873 47 1 -5.029138 1.910679 0.911247 48 1 -6.015760 -0.128854 1.901326 49 1 -1.614973 -0.701709 -2.712213 50 1 -0.036220 5.263457 0.393137 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.35342 NET REACTION COORDINATE UP TO THIS POINT = 7.41174 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000970 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1559.445576 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00001 0.37152 3 -0.00003 0.74138 4 -0.00006 1.11005 5 -0.00012 1.47913 6 -0.00018 1.84851 7 -0.00025 2.21842 8 -0.00033 2.58822 9 -0.00041 2.95814 10 -0.00046 3.32114 11 -0.00043 3.67063 12 -0.00056 3.99722 13 -0.00063 4.33749 14 -0.00068 4.67850 15 -0.00068 5.01921 16 -0.00075 5.34752 17 -0.00080 5.68745 18 -0.00089 6.02086 19 -0.00091 6.37037 20 -0.00095 6.71493 21 -0.00099 7.05832 22 -0.00105 7.41174 -------------------------------------------------------------------------- Total number of points: 21 Total number of gradient calculations: 22 Total number of Hessian calculations: 2 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed May 4 03:04:20 2016, MaxMem= 1073741824 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.481948 1.613560 -0.085365 2 6 0 1.960512 0.685852 0.477669 3 6 0 2.158382 0.442108 1.832976 4 6 0 2.824150 0.112417 -0.449375 5 6 0 3.231180 -0.325309 2.260460 6 6 0 3.868548 -0.699495 -0.026853 7 6 0 4.081809 -0.906620 1.328406 8 8 0 -0.441730 0.968565 -1.295033 9 14 0 -1.253295 -0.479635 -1.297526 10 1 0 -0.323928 0.839773 0.864102 11 6 0 1.370371 2.706679 -1.372465 12 6 0 0.017189 3.139664 0.865136 13 6 0 -0.129005 -1.868860 -0.764795 14 6 0 0.529470 -2.632670 -1.731325 15 6 0 0.158939 -2.118507 0.581073 16 6 0 1.451732 -3.606890 -1.371305 17 6 0 1.083893 -3.084592 0.946170 18 6 0 1.732851 -3.828699 -0.031363 19 1 0 0.323066 -2.463916 -2.783021 20 1 0 -0.335351 -1.539220 1.354083 21 1 0 1.952098 -4.188803 -2.135168 22 1 0 1.304239 -3.254502 1.992575 23 1 0 2.457427 -4.581458 0.253637 24 1 0 -1.077529 3.135140 0.852442 25 1 0 0.311362 2.993359 1.906091 26 6 0 0.684113 4.063966 -1.294216 27 6 0 0.581486 4.385354 0.200618 28 1 0 4.904119 -1.528510 1.658989 29 1 0 1.458036 0.841582 2.559391 30 1 0 2.670420 0.283181 -1.508887 31 1 0 1.225235 4.841962 -1.835187 32 1 0 -0.319896 4.004959 -1.727782 33 1 0 1.581309 4.596527 0.587990 34 1 0 2.410894 2.823346 -1.053936 35 1 0 1.361983 2.280083 -2.373361 36 1 0 3.392114 -0.488966 3.318675 37 1 0 4.516932 -1.167348 -0.756886 38 6 0 -2.775729 -0.372044 -0.225179 39 6 0 -3.348065 -1.512636 0.341732 40 6 0 -3.400607 0.858379 -0.006850 41 6 0 -4.506744 -1.428301 1.102282 42 1 0 -2.880617 -2.480738 0.195151 43 6 0 -4.558244 0.948666 0.752152 44 1 0 -2.975662 1.759504 -0.436742 45 6 0 -5.112716 -0.196975 1.307810 46 1 0 -4.935125 -2.322761 1.536873 47 1 0 -5.029138 1.910679 0.911247 48 1 0 -6.015760 -0.128854 1.901326 49 1 0 -1.614973 -0.701709 -2.712213 50 1 0 -0.036220 5.263457 0.393137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834067 0.000000 3 C 2.804062 1.391194 0.000000 4 C 2.805680 1.390722 2.400222 0.000000 5 C 4.101267 2.411511 1.386567 2.774974 0.000000 6 C 4.101550 2.411293 2.772525 1.388703 2.403758 7 C 4.616173 2.785609 2.402754 2.404298 1.389322 8 O 1.653026 2.998861 4.101485 3.480531 5.273131 9 Si 2.976889 3.852043 4.721143 4.206595 5.726570 10 H 1.466176 2.322001 2.694200 3.487787 3.993247 11 C 1.908096 2.802678 4.003010 3.113802 5.084654 12 C 1.857000 3.154019 3.577462 4.332574 4.927749 13 C 3.600297 3.526520 4.161865 3.570163 4.777610 14 C 4.554329 4.235578 4.981149 3.800586 5.343921 15 C 3.804839 3.334784 3.481635 3.625217 3.933773 16 C 5.463262 4.701616 5.211637 4.070225 5.208160 17 C 4.847580 3.899256 3.791907 3.898320 3.735216 18 C 5.584431 4.548858 4.679383 4.110726 4.446480 19 H 4.891666 4.820203 5.755066 4.282384 6.202214 20 H 3.560901 3.315122 3.220823 3.995349 3.874951 21 H 6.326962 5.530754 6.101971 4.701369 5.990341 22 H 5.356494 4.272238 3.797362 4.428249 3.516396 23 H 6.511198 5.295438 5.274462 4.760375 4.768735 24 H 2.372057 3.920352 4.322614 5.104378 5.702824 25 H 2.428753 3.175638 3.150509 4.490228 4.434464 26 C 2.739832 4.022490 5.007060 4.572554 6.195886 27 C 2.788285 3.957876 4.549767 4.869293 5.783958 28 H 5.698331 3.868299 3.384181 3.385869 2.146669 29 H 2.922916 2.147161 1.085238 3.383876 2.143603 30 H 2.930142 2.147678 3.384596 1.084141 3.859105 31 H 3.746589 4.812815 5.803869 5.181274 6.891939 32 H 3.009862 4.591377 5.613801 5.164419 6.875131 33 H 3.249630 3.930566 4.375180 4.767392 5.453779 34 H 2.474377 2.667872 3.750776 2.808097 4.644579 35 H 2.540401 3.320870 4.658934 3.246294 5.635091 36 H 4.947442 3.391312 2.143898 3.857777 1.082822 37 H 4.946259 3.390244 3.854931 2.144265 3.386231 38 C 3.817674 4.903583 5.407800 5.625266 6.501042 39 C 4.962309 5.747418 6.030405 6.431398 6.955410 40 C 3.956096 5.385733 5.870315 6.284894 7.107912 41 C 5.962422 6.832655 6.961052 7.650062 7.901483 42 H 5.305545 5.791686 6.051198 6.299541 6.801870 43 C 5.152384 6.529823 6.821865 7.526136 8.035741 44 H 3.478481 5.133682 5.765896 6.029168 7.081400 45 C 6.043115 7.176285 7.317997 8.134940 8.399084 46 H 6.889918 7.597596 7.619056 8.371476 8.438124 47 H 5.608349 7.109388 7.393695 8.170628 8.663306 48 H 7.014497 8.143185 8.194344 9.150301 9.255997 49 H 4.081406 4.988463 6.017081 5.048668 6.953729 50 H 3.717420 4.994853 5.489519 5.951870 6.737737 6 7 8 9 10 6 C 0.000000 7 C 1.387483 0.000000 8 O 4.792620 5.555282 0.000000 9 Si 5.281688 5.961642 1.660099 0.000000 10 H 4.554120 4.761930 2.166179 2.697628 0.000000 11 C 4.433236 5.263319 2.512120 4.128176 3.370196 12 C 5.510695 5.753970 3.096871 4.403472 2.325051 13 C 4.229941 4.799828 2.903434 1.864880 3.166701 14 C 4.218036 4.996029 3.755326 2.828780 4.418415 15 C 4.018006 4.173259 3.662047 2.865212 3.010762 16 C 4.012667 4.636508 4.952354 4.135498 5.284206 17 C 3.793384 3.725206 4.876330 4.157213 4.170052 18 C 3.788554 3.988123 5.416587 4.662239 5.179462 19 H 4.824944 5.784215 3.818500 2.937513 4.963312 20 H 4.503876 4.462303 3.649400 2.999395 2.428954 21 H 4.504780 5.225394 5.747580 4.973341 6.281918 22 H 4.145097 3.697102 5.629482 5.006559 4.548347 23 H 4.139996 4.159108 6.450291 5.744608 6.123590 24 H 6.319911 6.571235 3.116077 4.209495 2.415939 25 H 5.479692 5.455256 3.861882 4.977248 2.475331 26 C 5.868339 6.567283 3.293786 4.939420 4.008728 27 C 6.059060 6.444311 3.867608 5.411005 3.719022 28 H 2.145165 1.082694 6.598464 6.910490 5.794228 29 H 3.856702 3.384629 4.299049 4.896196 2.459553 30 H 2.144199 3.384949 3.193895 4.002762 3.860957 31 H 6.400385 7.156433 4.251323 5.895048 5.069870 32 H 6.524424 7.269037 3.069495 4.600862 4.091000 33 H 5.801496 6.089774 4.560765 6.112084 4.221299 34 H 3.948426 4.730767 3.411129 4.939160 3.884930 35 H 4.546081 5.590671 2.477146 3.951347 3.924023 36 H 3.385834 2.147390 6.173254 6.548987 4.647520 37 H 1.082698 2.146102 5.425869 5.836160 5.485440 38 C 6.655298 7.051612 2.896442 1.865291 2.943869 39 C 7.271627 7.519561 4.157179 2.853474 3.866795 40 C 7.434245 7.802864 3.229011 2.840260 3.197634 41 C 8.482430 8.607353 5.293054 4.152586 4.764120 42 H 6.983791 7.227550 4.479565 2.980046 4.243813 43 C 8.621724 8.855770 4.597505 4.142935 4.237196 44 H 7.284086 7.748023 2.789813 2.953174 3.093508 45 C 9.093787 9.221892 5.472785 4.665061 4.919778 46 H 9.087623 9.129841 6.248449 4.998680 5.631819 47 H 9.319971 9.545708 5.176829 4.984904 4.825771 48 H 10.086777 10.143671 6.518501 5.747763 5.866092 49 H 6.105749 6.987268 2.484897 1.476979 4.102803 50 H 7.140057 7.476814 4.632543 6.109232 4.457977 11 12 13 14 15 11 C 0.000000 12 C 2.650554 0.000000 13 C 4.853137 5.269095 0.000000 14 C 5.417060 6.350109 1.396845 0.000000 15 C 5.344745 5.267746 1.398784 2.397674 0.000000 16 C 6.314094 7.250902 2.426383 1.388988 2.774595 17 C 6.244754 6.315519 2.424155 2.771389 1.386418 18 C 6.681401 7.232240 2.800964 2.401767 2.403546 19 H 5.460912 6.693483 2.152137 1.084963 3.385760 20 H 5.326463 4.717553 2.154272 3.385749 1.085100 21 H 6.961881 8.151817 3.404562 2.146744 3.857397 22 H 6.845695 6.619137 3.402540 3.854137 2.143486 23 H 7.546048 8.120617 3.883944 3.384504 3.384729 24 H 3.335567 1.094801 5.343704 6.521191 5.404008 25 H 3.457255 1.091573 5.564955 6.703026 5.282999 26 C 1.522925 2.441705 6.011644 6.712668 6.481936 27 C 2.432052 1.520446 6.368045 7.279269 6.528667 28 H 6.293958 6.804715 5.596686 5.643664 4.901707 29 H 4.352673 3.198081 4.573336 5.598473 3.789924 30 H 2.753557 4.564550 3.608564 3.624270 4.055069 31 H 2.189660 3.413054 6.929274 7.507663 7.444691 32 H 2.160737 2.754194 5.955294 6.691752 6.561777 33 H 2.731191 2.155396 6.823227 7.664651 6.864027 34 H 1.094422 3.084270 5.343358 5.810914 5.671549 35 H 1.088047 3.610431 4.693000 5.023985 5.433561 36 H 6.025478 5.529642 5.565709 6.188109 4.539085 37 H 5.028704 6.436536 4.698607 4.358503 4.656924 38 C 5.290081 4.617497 3.088170 4.278230 3.508910 39 C 6.557799 5.765655 3.422520 4.537325 3.566993 40 C 5.295598 4.200708 4.326164 5.532337 4.677379 41 C 7.600192 6.433390 4.779610 5.902820 4.745170 42 H 6.887497 6.358858 2.977794 3.919577 3.085295 43 C 6.538584 5.074231 5.464224 6.699139 5.629266 44 H 4.545407 3.543570 4.623429 5.766549 5.089267 45 C 7.592463 6.135555 5.650510 6.855889 5.657806 46 H 8.574310 7.403697 5.348130 6.374869 5.186979 47 H 6.841248 5.194030 6.411344 7.650054 6.577195 48 H 8.562295 6.939263 6.692512 7.893370 6.620325 49 H 4.724861 5.497047 2.713444 3.047850 3.999977 50 H 3.410713 2.176265 7.226296 8.196473 7.386934 16 17 18 19 20 16 C 0.000000 17 C 2.403912 0.000000 18 C 1.386965 1.389393 0.000000 19 H 2.138509 3.856288 3.379608 0.000000 20 H 3.859621 2.137480 3.382105 4.290012 0.000000 21 H 1.082809 3.386400 2.145633 2.459409 4.942428 22 H 3.385501 1.082767 2.147029 4.939032 2.457259 23 H 2.145144 2.146347 1.082997 4.273262 4.273852 24 H 7.536391 6.585256 7.561376 6.821120 4.759423 25 H 7.456880 6.201591 7.232899 7.195120 4.611639 26 C 7.709554 7.502068 8.061564 6.705232 6.280803 27 C 8.191717 7.523851 8.297597 7.475384 6.105050 28 H 5.041956 4.186123 4.266743 6.449223 5.248346 29 H 5.936271 4.261138 5.347808 6.384029 3.215155 30 H 4.078822 4.459402 4.468745 3.831452 4.533476 31 H 8.464608 8.401558 8.870841 7.422139 7.302490 32 H 7.823425 7.705995 8.273923 6.585838 6.343189 33 H 8.435146 7.705537 8.449320 7.924440 6.473629 34 H 6.509121 6.376918 6.764252 5.941708 5.689675 35 H 5.972321 6.314772 6.552840 4.873673 5.600165 36 H 5.956714 4.206416 5.012956 7.109864 4.342425 37 H 3.965391 4.285088 3.919220 4.834751 5.304633 38 C 5.445114 4.860726 5.684481 4.530012 3.132381 39 C 5.509850 4.741165 5.596343 4.913880 3.178365 40 C 6.733912 6.046984 6.951381 5.710562 4.122671 41 C 6.809429 5.832915 6.780826 6.284516 4.180457 42 H 4.742494 4.079952 4.811693 4.374171 2.950925 43 C 7.834665 6.938193 7.938198 6.926063 4.938089 44 H 7.019502 6.469752 7.318636 5.850120 4.589103 45 C 7.867475 6.845953 7.864133 7.170888 4.962557 46 H 7.134313 6.095727 7.013495 6.806613 4.669611 47 H 8.812224 7.894498 8.919275 7.837779 5.842049 48 H 8.863989 7.749438 8.801427 8.220483 5.878406 49 H 4.432019 5.132814 5.307820 2.620378 4.344378 50 H 9.165714 8.440996 9.272385 8.362377 6.876722 21 22 23 24 25 21 H 0.000000 22 H 4.281460 0.000000 23 H 2.473040 2.472764 0.000000 24 H 8.470218 6.913772 8.508841 0.000000 25 H 8.402811 6.326851 8.044504 1.749085 0.000000 26 C 8.391852 8.046584 8.960125 2.928180 3.395160 27 C 8.991698 7.880411 9.161096 2.177209 2.217939 28 H 5.494289 4.006179 4.157139 7.627599 6.449944 29 H 6.898387 4.137975 5.977009 3.821410 2.524244 30 H 4.572402 5.161578 5.178472 5.268460 4.957045 31 H 9.064934 8.956044 9.730484 3.929289 4.271962 32 H 8.512675 8.317369 9.239377 2.826331 3.824507 33 H 9.205167 7.980494 9.225767 3.045490 2.433167 34 H 7.109837 6.888116 7.519510 3.987554 3.633001 35 H 6.500111 7.049564 7.428449 4.133781 4.463886 36 H 6.745876 3.710250 5.197748 6.260524 4.859322 37 H 4.196097 4.715628 4.113254 7.238738 6.487661 38 C 6.369305 5.465632 6.733079 4.042956 5.039681 39 C 6.433399 5.234817 6.567280 5.197882 6.011872 40 C 7.658671 6.561179 7.998516 3.364329 4.690010 41 C 7.734216 6.155904 7.691702 5.713749 6.588727 42 H 5.630541 4.619790 5.736825 5.934749 6.563671 43 C 8.781501 7.319425 8.947091 4.111703 5.406053 44 H 7.908844 7.025623 8.378716 2.675309 4.220876 45 C 8.814782 7.141056 8.811472 5.252911 6.321138 46 H 8.024950 6.324987 7.835702 6.718495 7.478173 47 H 9.758175 8.243787 9.931211 4.137387 5.539210 48 H 9.811383 7.959924 9.712645 6.011650 7.055545 49 H 5.021633 6.097014 6.358708 5.264696 6.220372 50 H 9.984536 8.769872 10.156775 2.413507 2.750125 26 27 28 29 30 26 C 0.000000 27 C 1.532433 0.000000 28 H 7.603003 7.468988 0.000000 29 H 5.082618 4.346317 4.278265 0.000000 30 H 4.276193 4.910588 4.278677 4.281656 0.000000 31 H 1.091211 2.183439 8.144100 5.947231 4.793486 32 H 1.095214 2.162387 8.329455 5.616747 4.779281 33 H 2.152042 1.092839 7.050120 4.242786 4.918131 34 H 2.139777 2.713025 5.702174 4.229830 2.593602 35 H 2.192328 3.415656 6.581181 5.139120 2.539081 36 H 7.024331 6.432799 2.474141 2.467292 4.941904 37 H 6.507370 6.872921 2.473217 4.938657 2.465592 38 C 5.726389 5.838239 7.991719 5.210709 5.633629 39 C 7.073420 7.088551 8.356671 5.793009 6.547664 40 C 5.349583 5.323501 8.800042 5.494751 6.280473 41 C 7.928000 7.778281 9.427847 6.546307 7.826817 42 H 7.599912 7.689564 7.978200 5.954103 6.430941 43 C 6.432342 6.207402 9.823191 6.282771 7.603207 44 H 4.409054 4.467059 8.791705 5.429279 5.933571 45 C 7.650449 7.392397 10.111048 6.769035 8.291051 46 H 8.965555 8.787342 9.872004 7.206324 8.597203 47 H 6.491683 6.173177 10.538346 6.778110 8.233407 48 H 8.525229 8.172768 11.011882 7.565211 9.340721 49 H 5.477971 6.259970 7.892374 6.294040 4.558793 50 H 2.191990 1.090729 8.493536 5.145721 5.978858 31 32 33 34 35 31 H 0.000000 32 H 1.760551 0.000000 33 H 2.461466 3.054068 0.000000 34 H 2.467985 3.050818 2.555055 0.000000 35 H 2.621366 2.494130 3.766115 1.770940 0.000000 36 H 7.725054 7.709806 6.049620 5.572606 6.647431 37 H 6.936123 7.147747 6.606726 4.522087 4.944842 38 C 6.766514 5.238997 6.658208 6.148042 5.363686 39 C 8.126190 6.625446 7.853740 7.342631 6.628800 40 C 6.372611 4.727933 6.256762 6.223426 5.504896 41 C 8.988910 7.420193 8.580643 8.401160 7.763643 42 H 8.637258 7.233203 8.375607 7.595631 6.874759 43 C 7.436445 5.783994 7.143385 7.439440 6.825730 44 H 5.394881 3.709710 5.464866 5.525185 4.778772 45 C 8.685559 7.059899 8.264730 8.444222 7.849112 46 H 10.032651 8.485184 9.552007 9.335882 8.725232 47 H 7.433203 5.790289 7.142568 7.749128 7.195244 48 H 9.544766 7.918441 9.042651 9.405188 8.860419 49 H 6.290329 4.979864 7.012764 5.602097 4.227075 50 H 2.595064 2.482456 1.760444 3.746536 4.302209 36 37 38 39 40 36 H 0.000000 37 H 4.282011 0.000000 38 C 7.114413 7.355143 0.000000 39 C 7.439093 7.948859 1.396390 0.000000 40 C 7.682156 8.206921 1.397170 2.397078 0.000000 41 C 8.257524 9.216904 2.423683 1.388556 2.771753 42 H 7.284965 7.573314 2.152735 1.084996 3.385395 43 C 8.477147 9.439996 2.424213 2.773262 1.387212 44 H 7.727053 8.050336 2.151332 3.384021 1.085085 45 C 8.744196 9.896196 2.800394 2.403802 2.402794 46 H 8.710943 9.794778 3.401928 2.145560 3.854540 47 H 9.081382 10.167810 3.402960 3.856091 2.145308 48 H 9.520854 10.912477 3.883164 3.385822 3.384493 49 H 7.841415 6.452935 2.764304 3.603858 3.597410 50 H 7.307710 7.962976 6.296515 7.542306 5.557319 41 42 43 44 45 41 C 0.000000 42 H 2.138879 0.000000 43 C 2.403168 3.858173 0.000000 44 H 3.856799 4.288120 2.139040 0.000000 45 C 1.387663 3.381694 1.388772 3.382051 0.000000 46 H 1.082792 2.458898 3.385272 4.939589 2.145455 47 H 3.384992 4.941000 1.082830 2.461035 2.146264 48 H 2.145732 4.274520 2.146160 4.274886 1.082770 49 H 4.841555 3.635872 4.836156 3.617570 5.352527 50 H 8.078867 8.252415 6.260592 4.648301 7.511574 46 47 48 49 50 46 H 0.000000 47 H 4.280451 0.000000 48 H 2.472616 2.472524 0.000000 49 H 5.630804 5.622327 6.401550 0.000000 50 H 9.102643 6.036455 8.191859 6.907884 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390785 0.1874740 0.1294699 Leave Link 202 at Wed May 4 03:04:21 2016, MaxMem= 1073741824 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 -- -78.09465 -67.01465 -19.61823 -10.54376 -10.54330 Alpha occ. eigenvalues -- -10.54305 -10.54298 -10.54284 -10.54283 -10.54231 Alpha occ. eigenvalues -- -10.54213 -10.54121 -10.54117 -10.54076 -10.54072 Alpha occ. eigenvalues -- -10.54040 -10.54016 -10.53899 -10.53839 -10.52811 Alpha occ. eigenvalues -- -10.52788 -10.52688 -10.52629 -10.52308 -10.50095 Alpha occ. eigenvalues -- -6.89549 -5.55198 -5.01417 -5.01334 -5.00987 Alpha occ. eigenvalues -- -3.86348 -3.86241 -3.86217 -1.12312 -0.96410 Alpha occ. eigenvalues -- -0.96017 -0.95723 -0.91379 -0.85138 -0.84570 Alpha occ. eigenvalues -- -0.84504 -0.84318 -0.84149 -0.83556 -0.80109 Alpha occ. eigenvalues -- -0.76726 -0.69287 -0.69180 -0.68891 -0.68681 Alpha occ. eigenvalues -- -0.68416 -0.67564 -0.65075 -0.64738 -0.61666 Alpha occ. eigenvalues -- -0.59551 -0.59101 -0.56759 -0.54434 -0.53568 Alpha occ. eigenvalues -- -0.52533 -0.52103 -0.51863 -0.51745 -0.51663 Alpha occ. eigenvalues -- -0.51384 -0.49840 -0.49239 -0.48858 -0.48742 Alpha occ. eigenvalues -- -0.48437 -0.47889 -0.46628 -0.45515 -0.45198 Alpha occ. eigenvalues -- -0.44401 -0.43507 -0.43240 -0.42393 -0.42100 Alpha occ. eigenvalues -- -0.40653 -0.40156 -0.40024 -0.39893 -0.39151 Alpha occ. eigenvalues -- -0.38434 -0.37981 -0.36801 -0.35573 -0.34305 Alpha occ. eigenvalues -- -0.31995 -0.31466 -0.31080 -0.31017 -0.30316 Alpha occ. eigenvalues -- -0.29720 -0.26751 Alpha virt. eigenvalues -- -0.00262 0.00572 0.01095 0.01645 0.01890 Alpha virt. eigenvalues -- 0.02919 0.05928 0.07310 0.07542 0.08345 Alpha virt. eigenvalues -- 0.08804 0.09149 0.09494 0.09760 0.10026 Alpha virt. eigenvalues -- 0.10994 0.11206 0.11745 0.11947 0.12522 Alpha virt. eigenvalues -- 0.12573 0.12791 0.13194 0.13601 0.14079 Alpha virt. eigenvalues -- 0.14417 0.14758 0.15018 0.15302 0.15965 Alpha virt. eigenvalues -- 0.16496 0.16654 0.17492 0.17992 0.18031 Alpha virt. eigenvalues -- 0.18180 0.18620 0.19061 0.19538 0.19827 Alpha virt. eigenvalues -- 0.20649 0.21091 0.21592 0.21870 0.22531 Alpha virt. eigenvalues -- 0.22765 0.23219 0.23342 0.23755 0.24150 Alpha virt. eigenvalues -- 0.24548 0.24951 0.25023 0.25457 0.25823 Alpha virt. eigenvalues -- 0.25936 0.26191 0.26885 0.27218 0.27529 Alpha virt. eigenvalues -- 0.27906 0.28131 0.28231 0.28320 0.29157 Alpha virt. eigenvalues -- 0.29485 0.29720 0.30856 0.30873 0.31264 Alpha virt. eigenvalues -- 0.31525 0.32025 0.32339 0.32630 0.33089 Alpha virt. eigenvalues -- 0.33737 0.33883 0.34412 0.35282 0.35599 Alpha virt. eigenvalues -- 0.35918 0.36966 0.37229 0.37928 0.38039 Alpha virt. eigenvalues -- 0.38520 0.38817 0.39315 0.39547 0.39658 Alpha virt. eigenvalues -- 0.40534 0.40666 0.41001 0.41480 0.41604 Alpha virt. eigenvalues -- 0.42301 0.42583 0.42689 0.43104 0.43337 Alpha virt. eigenvalues -- 0.43402 0.43744 0.44054 0.44083 0.44571 Alpha virt. eigenvalues -- 0.44965 0.45169 0.45467 0.45628 0.46071 Alpha virt. eigenvalues -- 0.46127 0.46449 0.46638 0.47260 0.47373 Alpha virt. eigenvalues -- 0.47779 0.48118 0.48428 0.48929 0.49043 Alpha virt. eigenvalues -- 0.49505 0.49985 0.50346 0.50528 0.50780 Alpha virt. eigenvalues -- 0.50875 0.51495 0.52117 0.52467 0.52509 Alpha virt. eigenvalues -- 0.52865 0.52903 0.53071 0.53213 0.53682 Alpha virt. eigenvalues -- 0.54126 0.54334 0.54655 0.55044 0.55163 Alpha virt. eigenvalues -- 0.55770 0.56047 0.56640 0.57261 0.57498 Alpha virt. eigenvalues -- 0.58139 0.58764 0.59049 0.59919 0.60477 Alpha virt. eigenvalues -- 0.61229 0.61509 0.61912 0.62089 0.62931 Alpha virt. eigenvalues -- 0.63696 0.64443 0.65039 0.66023 0.66517 Alpha virt. eigenvalues -- 0.67032 0.67548 0.67806 0.68831 0.69761 Alpha virt. eigenvalues -- 0.70619 0.71057 0.71416 0.71969 0.72543 Alpha virt. eigenvalues -- 0.73147 0.73637 0.73876 0.74315 0.74591 Alpha virt. eigenvalues -- 0.74728 0.75427 0.75731 0.76319 0.76897 Alpha virt. eigenvalues -- 0.77089 0.77765 0.78450 0.78905 0.79207 Alpha virt. eigenvalues -- 0.79453 0.79842 0.80520 0.81089 0.81622 Alpha virt. eigenvalues -- 0.81992 0.82749 0.83027 0.83386 0.83943 Alpha virt. eigenvalues -- 0.84880 0.85100 0.85758 0.86180 0.87562 Alpha virt. eigenvalues -- 0.87937 0.88233 0.89260 0.89411 0.89796 Alpha virt. eigenvalues -- 0.90188 0.91740 0.92477 0.92682 0.92904 Alpha virt. eigenvalues -- 0.93974 0.94294 0.94687 0.94950 0.95290 Alpha virt. eigenvalues -- 0.95924 0.96681 0.97005 0.97199 0.98479 Alpha virt. eigenvalues -- 0.99177 0.99366 0.99818 1.00430 1.00929 Alpha virt. eigenvalues -- 1.01628 1.02787 1.03227 1.04223 1.04987 Alpha virt. eigenvalues -- 1.05831 1.06119 1.07114 1.07168 1.07967 Alpha virt. eigenvalues -- 1.08122 1.08803 1.09421 1.10954 1.11287 Alpha virt. eigenvalues -- 1.11455 1.11931 1.12926 1.13491 1.13930 Alpha virt. eigenvalues -- 1.14471 1.15150 1.15690 1.16523 1.16625 Alpha virt. eigenvalues -- 1.17254 1.17742 1.18318 1.18596 1.19567 Alpha virt. eigenvalues -- 1.20292 1.20620 1.21072 1.21984 1.22377 Alpha virt. eigenvalues -- 1.22592 1.23554 1.24125 1.24500 1.24925 Alpha virt. eigenvalues -- 1.25636 1.25853 1.26590 1.26941 1.27321 Alpha virt. eigenvalues -- 1.27778 1.28354 1.28969 1.29563 1.29988 Alpha virt. eigenvalues -- 1.30594 1.30943 1.31520 1.31698 1.32016 Alpha virt. eigenvalues -- 1.32522 1.32764 1.33528 1.34003 1.34526 Alpha virt. eigenvalues -- 1.34723 1.35100 1.36065 1.36246 1.37254 Alpha virt. eigenvalues -- 1.37649 1.38757 1.38937 1.40463 1.41707 Alpha virt. eigenvalues -- 1.42216 1.44052 1.44376 1.45431 1.46374 Alpha virt. eigenvalues -- 1.47038 1.47631 1.48709 1.48794 1.49445 Alpha virt. eigenvalues -- 1.49863 1.50291 1.51280 1.51596 1.52409 Alpha virt. eigenvalues -- 1.52709 1.53847 1.54353 1.55034 1.56032 Alpha virt. eigenvalues -- 1.56093 1.56275 1.56847 1.57709 1.58050 Alpha virt. eigenvalues -- 1.58306 1.58922 1.59814 1.60042 1.60749 Alpha virt. eigenvalues -- 1.60903 1.62183 1.62918 1.63189 1.63543 Alpha virt. eigenvalues -- 1.63767 1.64823 1.65095 1.65526 1.65819 Alpha virt. eigenvalues -- 1.66548 1.66615 1.67226 1.67449 1.68606 Alpha virt. eigenvalues -- 1.68773 1.69295 1.70019 1.70416 1.71194 Alpha virt. eigenvalues -- 1.71981 1.72170 1.72801 1.72995 1.74013 Alpha virt. eigenvalues -- 1.74550 1.74743 1.75019 1.75356 1.75809 Alpha virt. eigenvalues -- 1.76121 1.76625 1.76663 1.77338 1.78064 Alpha virt. eigenvalues -- 1.78184 1.79010 1.79115 1.79751 1.80841 Alpha virt. eigenvalues -- 1.81462 1.81925 1.82346 1.82847 1.83866 Alpha virt. eigenvalues -- 1.84282 1.85711 1.86444 1.87091 1.87961 Alpha virt. eigenvalues -- 1.88380 1.88802 1.89928 1.89954 1.90889 Alpha virt. eigenvalues -- 1.91424 1.92542 1.93463 1.94138 1.94994 Alpha virt. eigenvalues -- 1.95773 1.97252 1.97524 1.98039 1.99216 Alpha virt. eigenvalues -- 2.00006 2.00403 2.00757 2.01778 2.02435 Alpha virt. eigenvalues -- 2.03225 2.03612 2.04936 2.06017 2.06071 Alpha virt. eigenvalues -- 2.06953 2.08198 2.08675 2.09279 2.09768 Alpha virt. eigenvalues -- 2.09984 2.10613 2.11374 2.11666 2.11956 Alpha virt. eigenvalues -- 2.12557 2.12919 2.14146 2.14930 2.15249 Alpha virt. eigenvalues -- 2.15494 2.15793 2.17015 2.18384 2.19473 Alpha virt. eigenvalues -- 2.20465 2.20981 2.21588 2.21926 2.22230 Alpha virt. eigenvalues -- 2.22740 2.23208 2.24499 2.26129 2.26490 Alpha virt. eigenvalues -- 2.27582 2.28037 2.29203 2.29906 2.30208 Alpha virt. eigenvalues -- 2.30864 2.31420 2.32296 2.32730 2.33161 Alpha virt. eigenvalues -- 2.35424 2.36436 2.36973 2.38060 2.38882 Alpha virt. eigenvalues -- 2.40562 2.41441 2.42268 2.42571 2.43529 Alpha virt. eigenvalues -- 2.43683 2.44469 2.44772 2.45696 2.46630 Alpha virt. eigenvalues -- 2.46806 2.48273 2.49345 2.50566 2.51169 Alpha virt. eigenvalues -- 2.51613 2.52752 2.53248 2.54222 2.54955 Alpha virt. eigenvalues -- 2.55790 2.56064 2.56481 2.57349 2.58274 Alpha virt. eigenvalues -- 2.59422 2.59774 2.60876 2.61049 2.62514 Alpha virt. eigenvalues -- 2.62981 2.63351 2.63647 2.63852 2.64272 Alpha virt. eigenvalues -- 2.64447 2.65032 2.65335 2.65964 2.66409 Alpha virt. eigenvalues -- 2.66677 2.67006 2.67421 2.67651 2.67892 Alpha virt. eigenvalues -- 2.68193 2.68889 2.69354 2.69586 2.69986 Alpha virt. eigenvalues -- 2.70349 2.70448 2.70772 2.71085 2.71415 Alpha virt. eigenvalues -- 2.72218 2.72369 2.73034 2.73449 2.73579 Alpha virt. eigenvalues -- 2.73956 2.74674 2.75344 2.75781 2.76478 Alpha virt. eigenvalues -- 2.76630 2.76724 2.77476 2.78414 2.78680 Alpha virt. eigenvalues -- 2.79012 2.79472 2.79503 2.80127 2.80238 Alpha virt. eigenvalues -- 2.80697 2.81247 2.81927 2.82238 2.83888 Alpha virt. eigenvalues -- 2.84314 2.85024 2.85251 2.85738 2.86038 Alpha virt. eigenvalues -- 2.86802 2.87358 2.87409 2.87977 2.88435 Alpha virt. eigenvalues -- 2.89088 2.89426 2.89947 2.90643 2.91326 Alpha virt. eigenvalues -- 2.91508 2.92568 2.93211 2.94352 2.94683 Alpha virt. eigenvalues -- 2.95295 2.96547 2.97229 2.97737 2.97981 Alpha virt. eigenvalues -- 2.98378 2.99669 3.01331 3.02739 3.04211 Alpha virt. eigenvalues -- 3.04578 3.05114 3.05388 3.06271 3.06988 Alpha virt. eigenvalues -- 3.08066 3.08775 3.09576 3.10055 3.10834 Alpha virt. eigenvalues -- 3.11728 3.11837 3.13104 3.13589 3.13941 Alpha virt. eigenvalues -- 3.14436 3.14660 3.14824 3.15449 3.16554 Alpha virt. eigenvalues -- 3.16688 3.16969 3.17755 3.18186 3.18700 Alpha virt. eigenvalues -- 3.18881 3.19360 3.19701 3.19915 3.20530 Alpha virt. eigenvalues -- 3.21518 3.21922 3.22186 3.22505 3.22703 Alpha virt. eigenvalues -- 3.23812 3.24237 3.24766 3.25052 3.25415 Alpha virt. eigenvalues -- 3.25968 3.26516 3.26877 3.27502 3.28903 Alpha virt. eigenvalues -- 3.29448 3.29879 3.30625 3.30630 3.31514 Alpha virt. eigenvalues -- 3.32163 3.32323 3.33101 3.33427 3.33646 Alpha virt. eigenvalues -- 3.34477 3.35439 3.35824 3.35899 3.36075 Alpha virt. eigenvalues -- 3.37249 3.37588 3.37814 3.38284 3.38840 Alpha virt. eigenvalues -- 3.39801 3.40229 3.40670 3.41177 3.41372 Alpha virt. eigenvalues -- 3.41754 3.42045 3.42709 3.43087 3.43670 Alpha virt. eigenvalues -- 3.43960 3.44509 3.44892 3.45523 3.46382 Alpha virt. eigenvalues -- 3.47185 3.47463 3.47624 3.48208 3.48492 Alpha virt. eigenvalues -- 3.49277 3.49934 3.50430 3.50900 3.51595 Alpha virt. eigenvalues -- 3.52076 3.52472 3.52720 3.53654 3.54007 Alpha virt. eigenvalues -- 3.55036 3.55465 3.55741 3.56291 3.56708 Alpha virt. eigenvalues -- 3.56885 3.57761 3.58132 3.59188 3.59689 Alpha virt. eigenvalues -- 3.60903 3.61324 3.61695 3.63600 3.64893 Alpha virt. eigenvalues -- 3.66505 3.67748 3.68117 3.68279 3.69288 Alpha virt. eigenvalues -- 3.69686 3.70433 3.71869 3.72880 3.74076 Alpha virt. eigenvalues -- 3.74607 3.75359 3.75828 3.76703 3.76974 Alpha virt. eigenvalues -- 3.78967 3.79513 3.81790 3.85283 3.86269 Alpha virt. eigenvalues -- 3.87045 3.89787 3.90759 3.91776 3.91895 Alpha virt. eigenvalues -- 3.93764 3.94583 3.95925 3.97085 3.98808 Alpha virt. eigenvalues -- 3.99866 4.01368 4.02670 4.03252 4.03445 Alpha virt. eigenvalues -- 4.03772 4.04544 4.06042 4.07806 4.07816 Alpha virt. eigenvalues -- 4.09390 4.10652 4.11129 4.11239 4.11615 Alpha virt. eigenvalues -- 4.12125 4.12649 4.12762 4.14641 4.16154 Alpha virt. eigenvalues -- 4.16712 4.17120 4.17944 4.18521 4.18605 Alpha virt. eigenvalues -- 4.19450 4.19614 4.20103 4.20234 4.20547 Alpha virt. eigenvalues -- 4.21432 4.21649 4.22258 4.23617 4.24460 Alpha virt. eigenvalues -- 4.25028 4.25626 4.26302 4.27139 4.28207 Alpha virt. eigenvalues -- 4.28312 4.28676 4.30603 4.31676 4.32971 Alpha virt. eigenvalues -- 4.33214 4.33754 4.34977 4.35250 4.36516 Alpha virt. eigenvalues -- 4.38806 4.43760 4.44203 4.45213 4.55425 Alpha virt. eigenvalues -- 4.57490 4.57689 4.59166 4.59935 4.60267 Alpha virt. eigenvalues -- 4.60449 4.60585 4.60965 4.61557 4.62514 Alpha virt. eigenvalues -- 4.62939 4.64549 4.66168 4.66899 4.67388 Alpha virt. eigenvalues -- 4.68682 4.70226 4.79975 4.80969 4.82454 Alpha virt. eigenvalues -- 4.83906 4.84842 4.85553 4.87067 4.88102 Alpha virt. eigenvalues -- 4.88893 4.89279 4.89810 4.94887 5.11387 Alpha virt. eigenvalues -- 5.11862 5.12781 5.13442 5.13754 5.14069 Alpha virt. eigenvalues -- 5.21651 5.22595 5.23644 5.24641 5.25561 Alpha virt. eigenvalues -- 5.26393 5.27314 5.28473 5.30807 5.33104 Alpha virt. eigenvalues -- 5.33837 5.34540 5.35485 5.41266 5.46738 Alpha virt. eigenvalues -- 5.48076 5.48636 5.51393 5.55112 6.53967 Alpha virt. eigenvalues -- 6.56745 6.60822 6.75978 6.85433 6.90435 Alpha virt. eigenvalues -- 6.97922 7.19357 7.92264 8.10567 8.13581 Alpha virt. eigenvalues -- 12.31107 16.08163 22.14728 22.14996 22.44524 Alpha virt. eigenvalues -- 22.51923 22.60726 22.65667 22.69701 22.70361 Alpha virt. eigenvalues -- 22.71377 22.71996 22.74688 22.75870 22.78969 Alpha virt. eigenvalues -- 22.81227 22.83226 22.84200 22.89773 22.90730 Alpha virt. eigenvalues -- 22.94392 23.20714 23.23015 23.29171 44.15030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.472183 0.354692 -0.067936 -0.060659 0.010387 0.010934 2 C 0.354692 5.398156 0.352657 0.281443 -0.011001 -0.003815 3 C -0.067936 0.352657 5.184202 -0.010246 0.441752 -0.088083 4 C -0.060659 0.281443 -0.010246 5.212544 -0.067273 0.432930 5 C 0.010387 -0.011001 0.441752 -0.067273 4.982725 -0.016726 6 C 0.010934 -0.003815 -0.088083 0.432930 -0.016726 5.005243 7 C -0.002030 -0.061877 -0.023596 -0.035163 0.475416 0.478759 8 O 0.259476 -0.011339 -0.001524 0.008551 0.000249 0.001683 9 Si -0.034494 -0.011546 -0.000519 -0.003026 0.000156 0.000123 10 H 0.393534 -0.137567 0.008514 0.012858 -0.004745 -0.002278 11 C 0.263436 -0.100728 0.020959 -0.000240 -0.002585 -0.004092 12 C 0.331928 -0.004921 -0.007186 0.004371 0.003125 0.000497 13 C 0.001613 0.018616 -0.004921 0.005561 0.000794 0.000097 14 C -0.000189 -0.008623 0.001031 -0.001554 -0.000864 -0.005082 15 C 0.005433 -0.023516 0.006827 0.009217 -0.006108 -0.009275 16 C -0.000178 0.001489 0.000302 0.001967 0.000633 0.000544 17 C -0.000513 -0.000692 0.002705 0.007219 -0.002089 -0.001190 18 C -0.000100 -0.003031 -0.000806 -0.000047 -0.000798 -0.006082 19 H 0.000055 -0.000019 -0.000007 -0.000268 0.000000 -0.000017 20 H 0.000537 -0.005530 0.001402 0.000865 -0.001644 -0.000480 21 H 0.000004 0.000032 0.000003 -0.000044 0.000002 0.000062 22 H 0.000012 -0.000085 0.000457 -0.000320 0.002330 -0.000094 23 H 0.000000 -0.000010 -0.000051 -0.000058 -0.000058 -0.000022 24 H -0.031048 0.006414 -0.000519 -0.000217 -0.000072 -0.000005 25 H -0.030145 -0.011257 0.003412 -0.000431 0.000618 -0.000024 26 C -0.047178 0.002932 -0.000033 0.001272 0.000157 0.000082 27 C -0.040855 0.000725 -0.000578 0.000026 -0.000449 -0.000109 28 H 0.000012 -0.001314 0.007677 0.007464 -0.041640 -0.041706 29 H -0.002243 -0.068273 0.417658 0.008526 -0.019573 -0.001758 30 H -0.002789 -0.063943 0.005838 0.430000 -0.001509 -0.023523 31 H 0.005280 -0.000622 0.000044 -0.000042 -0.000005 -0.000014 32 H -0.006406 0.000505 0.000007 -0.000141 0.000002 -0.000001 33 H -0.001012 0.001270 0.000096 0.000135 0.000002 -0.000005 34 H -0.057515 0.004481 0.001155 -0.005645 0.000029 0.000207 35 H -0.024513 -0.000913 -0.001135 -0.000444 0.000114 0.000709 36 H -0.000277 0.006414 -0.038544 -0.000811 0.421726 0.005156 37 H -0.000277 0.005731 -0.000257 -0.038311 0.004760 0.421994 38 C 0.000483 -0.001950 0.000195 0.000869 -0.000023 0.000007 39 C 0.000455 -0.000216 0.000002 0.000045 0.000005 0.000008 40 C 0.007125 0.001835 0.000054 -0.000117 -0.000007 -0.000003 41 C -0.000002 -0.000009 0.000002 -0.000001 0.000000 0.000000 42 H 0.000033 -0.000007 0.000010 0.000008 -0.000002 0.000000 43 C 0.000395 0.000091 0.000000 -0.000004 -0.000001 0.000000 44 H 0.002318 0.000454 0.000002 -0.000030 0.000001 0.000000 45 C -0.000095 -0.000006 -0.000003 0.000001 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 48 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000202 0.000278 0.000007 -0.000145 0.000001 0.000021 50 H 0.008682 -0.000231 -0.000023 0.000022 0.000004 0.000002 7 8 9 10 11 12 1 P -0.002030 0.259476 -0.034494 0.393534 0.263436 0.331928 2 C -0.061877 -0.011339 -0.011546 -0.137567 -0.100728 -0.004921 3 C -0.023596 -0.001524 -0.000519 0.008514 0.020959 -0.007186 4 C -0.035163 0.008551 -0.003026 0.012858 -0.000240 0.004371 5 C 0.475416 0.000249 0.000156 -0.004745 -0.002585 0.003125 6 C 0.478759 0.001683 0.000123 -0.002278 -0.004092 0.000497 7 C 4.958893 -0.000122 -0.000001 0.001523 0.000838 -0.000430 8 O -0.000122 7.997391 0.374861 -0.091945 -0.090075 -0.001601 9 Si -0.000001 0.374861 12.202315 -0.010955 0.006301 -0.001769 10 H 0.001523 -0.091945 -0.010955 0.913438 0.052923 -0.108248 11 C 0.000838 -0.090075 0.006301 0.052923 5.535764 -0.132216 12 C -0.000430 -0.001601 -0.001769 -0.108248 -0.132216 5.363937 13 C -0.001245 -0.029697 0.387377 -0.017672 -0.002739 0.000564 14 C 0.001449 -0.001711 -0.025401 0.003049 0.000886 -0.000124 15 C 0.005134 -0.002519 -0.050164 0.006010 0.001354 0.000265 16 C -0.000501 0.000721 0.010204 -0.000448 -0.000156 0.000005 17 C -0.001813 0.000646 0.002525 -0.000662 -0.000108 0.000046 18 C -0.003608 -0.000166 -0.000170 0.000480 0.000084 -0.000014 19 H 0.000008 0.000002 -0.009223 0.000042 0.000060 -0.000003 20 H 0.000698 -0.000658 -0.007596 0.005621 0.000229 -0.000115 21 H -0.000023 0.000007 -0.000464 -0.000001 -0.000002 0.000000 22 H 0.000314 0.000010 -0.000423 0.000012 -0.000001 0.000000 23 H 0.000122 -0.000001 0.000075 0.000004 0.000000 0.000000 24 H 0.000007 -0.001326 0.000315 -0.003255 0.005849 0.396818 25 H -0.000005 0.000497 0.000443 0.003280 0.004070 0.412716 26 C -0.000025 0.005052 0.000506 -0.001888 0.188692 -0.054895 27 C 0.000064 -0.001361 -0.000248 0.011341 -0.039644 0.220212 28 H 0.423150 0.000000 0.000000 0.000003 0.000002 -0.000003 29 H 0.004354 -0.000380 -0.000073 0.010683 0.002393 -0.002678 30 H 0.004345 0.001156 -0.000693 0.000906 0.000449 0.000423 31 H 0.000002 -0.000110 0.000068 0.000247 -0.037619 0.006686 32 H 0.000000 0.003783 -0.000423 -0.000420 -0.053519 0.009685 33 H -0.000001 -0.000012 -0.000011 -0.000512 0.003051 -0.046325 34 H 0.000013 0.004912 -0.000518 -0.001465 0.422392 0.010142 35 H -0.000072 0.001821 -0.000391 -0.001478 0.395484 0.007513 36 H -0.038592 0.000001 0.000005 0.000056 0.000026 0.000013 37 H -0.038464 0.000001 0.000011 0.000031 0.000148 -0.000001 38 C 0.000004 -0.033061 0.388990 0.003947 0.000139 0.001102 39 C -0.000002 -0.001185 -0.047186 0.004566 0.000025 -0.000146 40 C 0.000001 0.009489 -0.044498 -0.012124 0.000156 -0.004073 41 C 0.000000 0.000039 0.004133 -0.000196 0.000002 0.000041 42 H 0.000000 0.000047 -0.007053 0.000320 0.000003 -0.000009 43 C 0.000000 0.002392 0.004766 -0.000725 0.000023 -0.000015 44 H 0.000000 0.007580 -0.008952 -0.002297 -0.000134 -0.002548 45 C 0.000000 -0.000151 0.000525 0.000048 -0.000004 -0.000020 46 H 0.000000 0.000002 -0.000316 -0.000003 0.000000 0.000000 47 H 0.000000 0.000000 -0.000430 0.000038 0.000002 0.000035 48 H 0.000000 -0.000001 0.000087 0.000000 0.000000 0.000001 49 H -0.000001 -0.017157 0.440167 -0.000737 -0.000467 -0.000075 50 H 0.000000 -0.000029 -0.000008 -0.000616 0.007075 -0.040614 13 14 15 16 17 18 1 P 0.001613 -0.000189 0.005433 -0.000178 -0.000513 -0.000100 2 C 0.018616 -0.008623 -0.023516 0.001489 -0.000692 -0.003031 3 C -0.004921 0.001031 0.006827 0.000302 0.002705 -0.000806 4 C 0.005561 -0.001554 0.009217 0.001967 0.007219 -0.000047 5 C 0.000794 -0.000864 -0.006108 0.000633 -0.002089 -0.000798 6 C 0.000097 -0.005082 -0.009275 0.000544 -0.001190 -0.006082 7 C -0.001245 0.001449 0.005134 -0.000501 -0.001813 -0.003608 8 O -0.029697 -0.001711 -0.002519 0.000721 0.000646 -0.000166 9 Si 0.387377 -0.025401 -0.050164 0.010204 0.002525 -0.000170 10 H -0.017672 0.003049 0.006010 -0.000448 -0.000662 0.000480 11 C -0.002739 0.000886 0.001354 -0.000156 -0.000108 0.000084 12 C 0.000564 -0.000124 0.000265 0.000005 0.000046 -0.000014 13 C 5.317753 0.426825 0.248722 -0.017829 -0.002672 -0.070930 14 C 0.426825 5.025019 -0.036674 0.469663 -0.049653 -0.035188 15 C 0.248722 -0.036674 5.275646 -0.075997 0.415024 -0.015530 16 C -0.017829 0.469663 -0.075997 4.981103 -0.023642 0.476510 17 C -0.002672 -0.049653 0.415024 -0.023642 5.013130 0.452969 18 C -0.070930 -0.035188 -0.015530 0.476510 0.452969 4.977657 19 H -0.052673 0.424033 0.014213 -0.041624 -0.003509 0.006744 20 H -0.059326 0.004583 0.427535 -0.001342 -0.018882 0.003912 21 H 0.007766 -0.038493 -0.001312 0.420663 0.005887 -0.039939 22 H 0.005486 -0.000584 -0.038385 0.004933 0.423809 -0.038689 23 H -0.001168 0.005493 0.006518 -0.038955 -0.040306 0.422795 24 H 0.000002 0.000003 -0.000032 0.000000 -0.000003 0.000000 25 H -0.000059 0.000006 0.000013 0.000000 -0.000007 0.000001 26 C 0.000054 -0.000003 0.000025 0.000000 -0.000002 0.000000 27 C -0.000056 0.000005 -0.000034 0.000000 -0.000001 0.000000 28 H -0.000013 0.000021 0.000147 -0.000100 -0.000150 0.000028 29 H -0.000314 0.000030 -0.000146 -0.000002 0.000212 0.000013 30 H 0.000772 0.001144 0.000265 0.000066 -0.000094 -0.000014 31 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 32 H 0.000032 -0.000002 -0.000004 0.000000 0.000000 0.000000 33 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000109 -0.000009 -0.000021 0.000001 0.000006 -0.000003 35 H 0.000147 0.000016 -0.000026 -0.000005 0.000002 -0.000003 36 H 0.000015 -0.000004 -0.000119 0.000001 0.000088 -0.000006 37 H -0.000257 0.000141 -0.000190 0.000601 -0.000401 0.000991 38 C -0.055767 -0.004115 0.025064 -0.000665 0.002831 0.000004 39 C 0.016259 0.003261 -0.013169 0.000275 0.000912 -0.000164 40 C 0.001868 -0.000438 0.001089 0.000009 -0.000243 0.000020 41 C 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0.000000 0.000000 0.000000 0.000007 -0.000015 -0.000193 38 C 0.000000 0.000029 0.000002 0.000017 0.000081 0.000000 39 C 0.000000 0.000001 0.000000 -0.000001 -0.000001 0.000000 40 C -0.000004 -0.000007 -0.000001 -0.000012 -0.000014 0.000000 41 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 0.000000 -0.000010 0.000000 0.000000 -0.000001 0.000000 44 H -0.000004 0.000569 0.000000 0.000008 0.000009 0.000000 45 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H -0.000002 -0.000040 0.000000 -0.000006 0.000028 0.000000 50 H -0.002480 -0.003416 -0.017694 0.000248 -0.000126 0.000000 37 38 39 40 41 42 1 P -0.000277 0.000483 0.000455 0.007125 -0.000002 0.000033 2 C 0.005731 -0.001950 -0.000216 0.001835 -0.000009 -0.000007 3 C -0.000257 0.000195 0.000002 0.000054 0.000002 0.000010 4 C -0.038311 0.000869 0.000045 -0.000117 -0.000001 0.000008 5 C 0.004760 -0.000023 0.000005 -0.000007 0.000000 -0.000002 6 C 0.421994 0.000007 0.000008 -0.000003 0.000000 0.000000 7 C -0.038464 0.000004 -0.000002 0.000001 0.000000 0.000000 8 O 0.000001 -0.033061 -0.001185 0.009489 0.000039 0.000047 9 Si 0.000011 0.388990 -0.047186 -0.044498 0.004133 -0.007053 10 H 0.000031 0.003947 0.004566 -0.012124 -0.000196 0.000320 11 C 0.000148 0.000139 0.000025 0.000156 0.000002 0.000003 12 C -0.000001 0.001102 -0.000146 -0.004073 0.000041 -0.000009 13 C -0.000257 -0.055767 0.016259 0.001868 0.000784 0.006229 14 C 0.000141 -0.004115 0.003261 -0.000438 -0.000142 0.001672 15 C -0.000190 0.025064 -0.013169 0.001089 0.001121 -0.005809 16 C 0.000601 -0.000665 0.000275 0.000009 -0.000008 0.000119 17 C -0.000401 0.002831 0.000912 -0.000243 0.000148 -0.000616 18 C 0.000991 0.000004 -0.000164 0.000020 -0.000011 0.000016 19 H -0.000003 0.000444 -0.000147 0.000036 -0.000007 -0.000051 20 H 0.000004 0.004152 -0.004838 0.000597 -0.000035 -0.000264 21 H 0.000046 0.000013 -0.000003 0.000000 0.000000 -0.000003 22 H -0.000024 0.000065 0.000004 0.000000 -0.000006 -0.000005 23 H 0.000047 -0.000005 0.000004 0.000000 0.000000 0.000000 24 H 0.000000 0.000089 -0.000295 0.003425 0.000025 -0.000001 25 H 0.000000 -0.000076 0.000000 -0.000100 0.000002 0.000000 26 C -0.000003 0.000039 0.000007 -0.001078 -0.000001 0.000000 27 C 0.000000 0.000053 0.000009 0.000666 -0.000001 0.000000 28 H -0.004373 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000075 0.000115 -0.000010 0.000010 0.000001 0.000001 30 H -0.002990 0.000088 -0.000001 -0.000002 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000000 32 H 0.000000 0.000029 0.000001 -0.000007 0.000000 0.000000 33 H 0.000000 0.000002 0.000000 -0.000001 0.000000 0.000000 34 H 0.000007 0.000017 -0.000001 -0.000012 0.000000 0.000000 35 H -0.000015 0.000081 -0.000001 -0.000014 0.000000 0.000000 36 H -0.000193 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.497496 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 5.146664 0.413202 0.407077 -0.032142 -0.049221 39 C 0.000000 0.413202 5.079298 -0.054226 0.486297 0.416651 40 C 0.000000 0.407077 -0.054226 5.111423 -0.054682 0.005570 41 C 0.000000 -0.032142 0.486297 -0.054682 4.931050 -0.024999 42 H 0.000000 -0.049221 0.416651 0.005570 -0.024999 0.476925 43 C 0.000000 -0.033650 -0.053613 0.477790 -0.033521 -0.001198 44 H 0.000000 -0.046916 0.004319 0.406545 -0.000300 -0.000076 45 C 0.000000 -0.047870 -0.045740 -0.041572 0.508957 0.003420 46 H 0.000000 0.004997 -0.031396 -0.000368 0.411244 -0.002324 47 H 0.000000 0.004818 0.000009 -0.031956 0.003821 0.000078 48 H 0.000000 -0.000759 0.005086 0.005547 -0.035080 -0.000241 49 H 0.000000 -0.041688 0.001226 0.006026 -0.000464 0.000506 50 H 0.000000 0.000003 0.000000 -0.000005 0.000000 0.000000 43 44 45 46 47 48 1 P 0.000395 0.002318 -0.000095 0.000000 0.000035 -0.000002 2 C 0.000091 0.000454 -0.000006 0.000000 0.000000 0.000000 3 C 0.000000 0.000002 -0.000003 0.000000 0.000000 0.000000 4 C -0.000004 -0.000030 0.000001 0.000000 0.000000 0.000000 5 C -0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.002392 0.007580 -0.000151 0.000002 0.000000 -0.000001 9 Si 0.004766 -0.008952 0.000525 -0.000316 -0.000430 0.000087 10 H -0.000725 -0.002297 0.000048 -0.000003 0.000038 0.000000 11 C 0.000023 -0.000134 -0.000004 0.000000 0.000002 0.000000 12 C -0.000015 -0.002548 -0.000020 0.000000 0.000035 0.000001 13 C -0.000501 0.000807 0.000068 0.000066 0.000009 -0.000004 14 C 0.000004 0.000010 0.000007 0.000006 0.000000 0.000000 15 C 0.000219 -0.000201 -0.000199 -0.000004 -0.000003 0.000003 16 C -0.000002 0.000001 0.000000 0.000000 0.000000 0.000000 17 C 0.000008 -0.000008 -0.000022 -0.000004 0.000000 0.000000 18 C 0.000000 0.000001 0.000001 0.000000 0.000000 0.000000 19 H 0.000001 -0.000004 0.000001 0.000000 0.000000 0.000000 20 H 0.000135 -0.000016 -0.000080 0.000018 -0.000001 -0.000001 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 0.001306 -0.001909 -0.000080 0.000000 0.000095 -0.000001 25 H 0.000036 0.000093 -0.000003 0.000000 0.000000 0.000000 26 C -0.000023 -0.000161 0.000002 0.000000 -0.000002 0.000000 27 C -0.000023 0.000028 0.000000 0.000000 0.000001 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000007 0.000000 -0.000002 0.000000 0.000000 0.000000 30 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 32 H -0.000010 0.000569 0.000001 0.000000 -0.000001 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000008 0.000000 0.000000 0.000000 0.000000 35 H -0.000001 0.000009 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C -0.033650 -0.046916 -0.047870 0.004997 0.004818 -0.000759 39 C -0.053613 0.004319 -0.045740 -0.031396 0.000009 0.005086 40 C 0.477790 0.406545 -0.041572 -0.000368 -0.031956 0.005547 41 C -0.033521 -0.000300 0.508957 0.411244 0.003821 -0.035080 42 H -0.001198 -0.000076 0.003420 -0.002324 0.000078 -0.000241 43 C 4.939662 -0.023377 0.507016 0.004394 0.410166 -0.036063 44 H -0.023377 0.490219 0.001624 0.000086 -0.002200 -0.000272 45 C 0.507016 0.001624 4.907012 -0.034854 -0.032612 0.414631 46 H 0.004394 0.000086 -0.034854 0.499972 -0.000202 -0.004036 47 H 0.410166 -0.002200 -0.032612 -0.000202 0.500538 -0.003999 48 H -0.036063 -0.000272 0.414631 -0.004036 -0.003999 0.501903 49 H -0.000244 0.000540 0.000162 0.000011 0.000006 -0.000001 50 H -0.000002 -0.000010 0.000000 0.000000 0.000000 0.000000 49 50 1 P 0.000202 0.008682 2 C 0.000278 -0.000231 3 C 0.000007 -0.000023 4 C -0.000145 0.000022 5 C 0.000001 0.000004 6 C 0.000021 0.000002 7 C -0.000001 0.000000 8 O -0.017157 -0.000029 9 Si 0.440167 -0.000008 10 H -0.000737 -0.000616 11 C -0.000467 0.007075 12 C -0.000075 -0.040614 13 C -0.041015 0.000000 14 C 0.002547 0.000000 15 C 0.003798 0.000000 16 C 0.001028 0.000000 17 C -0.000680 0.000000 18 C 0.000104 0.000000 19 H 0.004526 0.000000 20 H 0.000347 0.000000 21 H 0.000013 0.000000 22 H 0.000002 0.000000 23 H -0.000001 0.000000 24 H 0.000004 -0.007355 25 H 0.000003 -0.001617 26 C 0.000053 -0.044195 27 C 0.000005 0.431124 28 H 0.000000 0.000000 29 H -0.000002 -0.000016 30 H -0.000033 0.000001 31 H -0.000002 -0.002480 32 H -0.000040 -0.003416 33 H 0.000000 -0.017694 34 H -0.000006 0.000248 35 H 0.000028 -0.000126 36 H 0.000000 0.000000 37 H 0.000000 0.000000 38 C -0.041688 0.000003 39 C 0.001226 0.000000 40 C 0.006026 -0.000005 41 C -0.000464 0.000000 42 H 0.000506 0.000000 43 C -0.000244 -0.000002 44 H 0.000540 -0.000010 45 C 0.000162 0.000000 46 H 0.000011 0.000000 47 H 0.000006 0.000000 48 H -0.000001 0.000000 49 H 0.688658 0.000000 50 H 0.000000 0.526948 Mulliken charges: 1 1 P 0.281212 2 C 0.094825 3 C -0.211002 4 C -0.200658 5 C -0.167814 6 C -0.154675 7 C -0.147521 8 O -0.394239 9 Si 0.442599 10 H -0.033235 11 C -0.448486 12 C -0.362093 13 C -0.089542 14 C -0.162051 15 C -0.174208 16 C -0.169383 17 C -0.180205 18 C -0.127030 19 H 0.152268 20 H 0.200299 21 H 0.150352 22 H 0.153904 23 H 0.153223 24 H 0.172446 25 H 0.170270 26 C -0.262756 27 C -0.262873 28 H 0.152286 29 H 0.167967 30 H 0.186000 31 H 0.140407 32 H 0.148037 33 H 0.146668 34 H 0.172422 35 H 0.157801 36 H 0.151896 37 H 0.153678 38 C -0.057675 39 C -0.179587 40 C -0.200830 41 C -0.166060 42 H 0.180272 43 C -0.165436 44 H 0.174204 45 C -0.140162 46 H 0.152709 47 H 0.151756 48 H 0.153203 49 H -0.047511 50 H 0.144330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.247977 2 C 0.094825 3 C -0.043035 4 C -0.014658 5 C -0.015918 6 C -0.000997 7 C 0.004765 8 O -0.394239 9 Si 0.395088 11 C -0.118263 12 C -0.019377 13 C -0.089542 14 C -0.009783 15 C 0.026091 16 C -0.019031 17 C -0.026302 18 C 0.026193 26 C 0.025688 27 C 0.028125 38 C -0.057675 39 C 0.000685 40 C -0.026626 41 C -0.013351 43 C -0.013680 45 C 0.013041 APT charges: 1 1 P 0.236408 2 C -0.253651 3 C -0.354719 4 C -0.450176 5 C -0.685266 6 C -0.603060 7 C -0.706343 8 O -0.385303 9 Si 0.011857 10 H 0.086938 11 C -0.778086 12 C -0.550189 13 C -0.380133 14 C -0.507153 15 C -0.296670 16 C -0.723529 17 C -0.538900 18 C -0.691776 19 H 0.483037 20 H 0.194359 21 H 0.890170 22 H 0.565825 23 H 0.928317 24 H 0.322076 25 H 0.362067 26 C -1.278036 27 C -1.445719 28 H 0.964829 29 H 0.307051 30 H 0.326980 31 H 0.842991 32 H 0.258293 33 H 0.499586 34 H 0.465913 35 H 0.294613 36 H 0.751691 37 H 0.737672 38 C -0.333552 39 C -0.443261 40 C -0.393302 41 C -0.691556 42 H 0.277544 43 C -0.628398 44 H 0.186306 45 C -0.749161 46 H 0.864652 47 H 0.789617 48 H 1.123571 49 H 0.342326 50 H 0.753251 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.323346 2 C -0.253651 3 C -0.047667 4 C -0.123196 5 C 0.066424 6 C 0.134612 7 C 0.258485 8 O -0.385303 9 Si 0.354183 11 C -0.017560 12 C 0.133954 13 C -0.380133 14 C -0.024117 15 C -0.102311 16 C 0.166641 17 C 0.026925 18 C 0.236541 26 C -0.176753 27 C -0.192882 38 C -0.333552 39 C -0.165717 40 C -0.206996 41 C 0.173095 43 C 0.161219 45 C 0.374410 Electronic spatial extent (au): = 8960.8370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9137 Y= -0.4655 Z= 1.6105 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.6265 YY= -156.1939 ZZ= -159.3671 XY= -9.0414 XZ= -4.2073 YZ= 0.8203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4360 YY= 0.8686 ZZ= -2.3046 XY= -9.0414 XZ= -4.2073 YZ= 0.8203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.4452 YYY= 2.3178 ZZZ= 3.6210 XYY= 6.0605 XXY= -26.5465 XXZ= 31.2193 XZZ= 18.6310 YZZ= -16.5561 YYZ= 2.3883 XYZ= 2.2349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6080.1654 YYYY= -4790.5450 ZZZZ= -1444.6473 XXXY= -88.8129 XXXZ= -187.6110 YYYX= -34.3060 YYYZ= 35.5827 ZZZX= 43.2315 ZZZY= 45.7431 XXYY= -1737.2290 XXZZ= -1249.7141 YYZZ= -1034.2761 XXYZ= -33.2444 YYXZ= -21.5752 ZZXY= -3.2948 N-N= 2.554496667877D+03 E-N=-8.767019004063D+03 KE= 1.553644047876D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 368.603 -55.035 367.720 -24.391 -7.787 380.598 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 4 03:04:24 2016, MaxMem= 1073741824 cpu: 11.5 (Enter /mnt/data/applications/G09/g09/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ProjRed - IRC2f - CAT1H2SiPh2 - Dioxane - MauroFianchini - 26/3/ Storage needed: 2642394 in NPA, 3517224 in NBO (1073728824 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.97585 2 P 1 S Cor( 2S) 1.99841 -7.84344 3 P 1 S Val( 3S) 0.97597 -0.33501 4 P 1 S Ryd( 4S) 0.00192 1.03709 5 P 1 S Ryd( 5S) 0.00006 15.03770 6 P 1 px Cor( 2p) 1.99977 -5.00212 7 P 1 px Val( 3p) 0.75559 -0.04792 8 P 1 px Ryd( 4p) 0.00291 1.00362 9 P 1 px Ryd( 5p) 0.00086 1.77170 10 P 1 px Ryd( 6p) 0.00003 6.95088 11 P 1 py Cor( 2p) 1.99982 -5.00133 12 P 1 py Val( 3p) 0.81359 -0.05494 13 P 1 py Ryd( 4p) 0.00300 1.14754 14 P 1 py Ryd( 5p) 0.00105 1.88852 15 P 1 py Ryd( 6p) 0.00003 6.89004 16 P 1 pz Cor( 2p) 1.99971 -5.00101 17 P 1 pz Val( 3p) 0.74036 -0.03213 18 P 1 pz Ryd( 4p) 0.00540 1.16164 19 P 1 pz Ryd( 5p) 0.00098 1.82000 20 P 1 pz Ryd( 6p) 0.00003 6.94514 21 P 1 dxy Ryd( 3d) 0.01075 1.36454 22 P 1 dxy Ryd( 4d) 0.00021 2.50260 23 P 1 dxz Ryd( 3d) 0.01817 1.30426 24 P 1 dxz Ryd( 4d) 0.00009 2.49016 25 P 1 dyz Ryd( 3d) 0.01885 1.39408 26 P 1 dyz Ryd( 4d) 0.00007 2.48070 27 P 1 dx2y2 Ryd( 3d) 0.00628 1.31678 28 P 1 dx2y2 Ryd( 4d) 0.00015 2.75658 29 P 1 dz2 Ryd( 3d) 0.00680 1.16498 30 P 1 dz2 Ryd( 4d) 0.00030 2.34516 31 P 1 f(0) Ryd( 4f) 0.00023 2.26844 32 P 1 f(C1) Ryd( 4f) 0.00027 2.35506 33 P 1 f(S1) Ryd( 4f) 0.00030 2.34653 34 P 1 f(C2) Ryd( 4f) 0.00052 2.23945 35 P 1 f(S2) Ryd( 4f) 0.00042 2.69921 36 P 1 f(C3) Ryd( 4f) 0.00019 2.22714 37 P 1 f(S3) Ryd( 4f) 0.00022 2.26024 38 C 2 S Cor( 1S) 1.99904 -10.38019 39 C 2 S Val( 2S) 1.01344 -0.27076 40 C 2 S Ryd( 3S) 0.00457 1.26258 41 C 2 S Ryd( 4S) 0.00161 2.05046 42 C 2 S Ryd( 5S) 0.00000 21.27462 43 C 2 px Val( 2p) 1.13698 -0.13654 44 C 2 px Ryd( 3p) 0.00571 1.15937 45 C 2 px Ryd( 4p) 0.00030 2.21040 46 C 2 py Val( 2p) 1.09905 -0.13139 47 C 2 py Ryd( 3p) 0.00526 1.01194 48 C 2 py Ryd( 4p) 0.00026 2.07492 49 C 2 pz Val( 2p) 1.08468 -0.08423 50 C 2 pz Ryd( 3p) 0.00342 1.07593 51 C 2 pz Ryd( 4p) 0.00017 2.81271 52 C 2 dxy Ryd( 3d) 0.00208 1.55733 53 C 2 dxy Ryd( 4d) 0.00023 3.51574 54 C 2 dxz Ryd( 3d) 0.00144 1.56793 55 C 2 dxz Ryd( 4d) 0.00049 3.48783 56 C 2 dyz Ryd( 3d) 0.00131 1.30489 57 C 2 dyz Ryd( 4d) 0.00048 3.40969 58 C 2 dx2y2 Ryd( 3d) 0.00121 1.26072 59 C 2 dx2y2 Ryd( 4d) 0.00028 3.33799 60 C 2 dz2 Ryd( 3d) 0.00156 1.74816 61 C 2 dz2 Ryd( 4d) 0.00040 3.53698 62 C 2 f(0) Ryd( 4f) 0.00017 4.00791 63 C 2 f(C1) Ryd( 4f) 0.00010 3.90036 64 C 2 f(S1) Ryd( 4f) 0.00010 3.71738 65 C 2 f(C2) Ryd( 4f) 0.00004 3.49560 66 C 2 f(S2) Ryd( 4f) 0.00013 3.75630 67 C 2 f(C3) Ryd( 4f) 0.00015 3.28799 68 C 2 f(S3) Ryd( 4f) 0.00021 3.44423 69 C 3 S Cor( 1S) 1.99912 -10.37919 70 C 3 S Val( 2S) 0.96343 -0.22192 71 C 3 S Ryd( 4S) 0.00120 1.57795 72 C 3 S Ryd( 3S) 0.00006 1.38407 73 C 3 S Ryd( 5S) 0.00000 21.60662 74 C 3 px Val( 2p) 1.08418 -0.08377 75 C 3 px Ryd( 3p) 0.00410 1.15570 76 C 3 px Ryd( 4p) 0.00031 1.79443 77 C 3 py Val( 2p) 1.01821 -0.09945 78 C 3 py Ryd( 3p) 0.00246 0.96765 79 C 3 py Ryd( 4p) 0.00051 1.62178 80 C 3 pz Val( 2p) 1.11562 -0.07378 81 C 3 pz Ryd( 3p) 0.00383 1.13196 82 C 3 pz Ryd( 4p) 0.00033 1.89790 83 C 3 dxy Ryd( 3d) 0.00135 1.41744 84 C 3 dxy Ryd( 4d) 0.00017 3.49638 85 C 3 dxz Ryd( 3d) 0.00086 1.65918 86 C 3 dxz Ryd( 4d) 0.00062 3.59117 87 C 3 dyz Ryd( 3d) 0.00048 1.41910 88 C 3 dyz Ryd( 4d) 0.00036 3.37990 89 C 3 dx2y2 Ryd( 3d) 0.00059 1.21509 90 C 3 dx2y2 Ryd( 4d) 0.00024 3.21337 91 C 3 dz2 Ryd( 3d) 0.00136 1.54243 92 C 3 dz2 Ryd( 4d) 0.00039 3.56513 93 C 3 f(0) Ryd( 4f) 0.00005 4.02344 94 C 3 f(C1) Ryd( 4f) 0.00008 3.88111 95 C 3 f(S1) Ryd( 4f) 0.00010 3.66774 96 C 3 f(C2) Ryd( 4f) 0.00004 3.44933 97 C 3 f(S2) Ryd( 4f) 0.00013 3.71855 98 C 3 f(C3) Ryd( 4f) 0.00012 3.37499 99 C 3 f(S3) Ryd( 4f) 0.00015 3.58928 100 C 4 S Cor( 1S) 1.99911 -10.37867 101 C 4 S Val( 2S) 0.96440 -0.22176 102 C 4 S Ryd( 3S) 0.00194 1.15123 103 C 4 S Ryd( 4S) 0.00075 1.98298 104 C 4 S Ryd( 5S) 0.00001 21.31053 105 C 4 px Val( 2p) 1.02465 -0.08212 106 C 4 px Ryd( 3p) 0.00258 1.03262 107 C 4 px Ryd( 4p) 0.00036 2.09495 108 C 4 py Val( 2p) 1.01369 -0.09522 109 C 4 py Ryd( 3p) 0.00203 0.97996 110 C 4 py Ryd( 4p) 0.00043 1.81598 111 C 4 pz Val( 2p) 1.17724 -0.07418 112 C 4 pz Ryd( 3p) 0.00566 1.27859 113 C 4 pz Ryd( 4p) 0.00025 1.62369 114 C 4 dxy Ryd( 3d) 0.00112 1.55578 115 C 4 dxy Ryd( 4d) 0.00024 3.62082 116 C 4 dxz Ryd( 3d) 0.00134 1.43911 117 C 4 dxz Ryd( 4d) 0.00039 3.43660 118 C 4 dyz Ryd( 3d) 0.00088 1.30085 119 C 4 dyz Ryd( 4d) 0.00027 3.29447 120 C 4 dx2y2 Ryd( 3d) 0.00017 1.27068 121 C 4 dx2y2 Ryd( 4d) 0.00029 3.30278 122 C 4 dz2 Ryd( 3d) 0.00105 1.73559 123 C 4 dz2 Ryd( 4d) 0.00053 3.65058 124 C 4 f(0) Ryd( 4f) 0.00010 3.93106 125 C 4 f(C1) Ryd( 4f) 0.00006 3.76931 126 C 4 f(S1) Ryd( 4f) 0.00007 3.53599 127 C 4 f(C2) Ryd( 4f) 0.00002 3.51212 128 C 4 f(S2) Ryd( 4f) 0.00011 3.82042 129 C 4 f(C3) Ryd( 4f) 0.00017 3.50570 130 C 4 f(S3) Ryd( 4f) 0.00015 3.69683 131 C 5 S Cor( 1S) 1.99922 -10.37931 132 C 5 S Val( 2S) 0.97302 -0.22942 133 C 5 S Ryd( 3S) 0.00088 1.26950 134 C 5 S Ryd( 4S) 0.00006 1.41126 135 C 5 S Ryd( 5S) 0.00000 21.64889 136 C 5 px Val( 2p) 1.03834 -0.08016 137 C 5 px Ryd( 3p) 0.00296 0.94055 138 C 5 px Ryd( 4p) 0.00039 1.94698 139 C 5 py Val( 2p) 1.01598 -0.09716 140 C 5 py Ryd( 3p) 0.00230 0.85326 141 C 5 py Ryd( 4p) 0.00037 1.66039 142 C 5 pz Val( 2p) 1.16864 -0.07162 143 C 5 pz Ryd( 3p) 0.00473 1.20867 144 C 5 pz Ryd( 4p) 0.00015 2.20899 145 C 5 dxy Ryd( 3d) 0.00084 1.75450 146 C 5 dxy Ryd( 4d) 0.00019 3.38251 147 C 5 dxz Ryd( 3d) 0.00139 1.65175 148 C 5 dxz Ryd( 4d) 0.00029 3.19282 149 C 5 dyz Ryd( 3d) 0.00084 1.52922 150 C 5 dyz Ryd( 4d) 0.00022 3.01269 151 C 5 dx2y2 Ryd( 3d) 0.00021 1.53119 152 C 5 dx2y2 Ryd( 4d) 0.00018 2.99892 153 C 5 dz2 Ryd( 3d) 0.00109 1.87907 154 C 5 dz2 Ryd( 4d) 0.00071 3.38048 155 C 5 f(0) Ryd( 4f) 0.00011 3.86870 156 C 5 f(C1) Ryd( 4f) 0.00004 3.78057 157 C 5 f(S1) Ryd( 4f) 0.00006 3.51211 158 C 5 f(C2) Ryd( 4f) 0.00003 3.50053 159 C 5 f(S2) Ryd( 4f) 0.00019 3.79857 160 C 5 f(C3) Ryd( 4f) 0.00017 3.47588 161 C 5 f(S3) Ryd( 4f) 0.00018 3.65688 162 C 6 S Cor( 1S) 1.99922 -10.37890 163 C 6 S Val( 2S) 0.97336 -0.22863 164 C 6 S Ryd( 3S) 0.00093 1.29699 165 C 6 S Ryd( 4S) 0.00005 1.78933 166 C 6 S Ryd( 5S) 0.00001 21.40325 167 C 6 px Val( 2p) 1.07141 -0.08236 168 C 6 px Ryd( 3p) 0.00333 0.99282 169 C 6 px Ryd( 4p) 0.00033 1.90831 170 C 6 py Val( 2p) 1.03672 -0.09542 171 C 6 py Ryd( 3p) 0.00253 0.91530 172 C 6 py Ryd( 4p) 0.00034 1.69717 173 C 6 pz Val( 2p) 1.10600 -0.06526 174 C 6 pz Ryd( 3p) 0.00435 1.13742 175 C 6 pz Ryd( 4p) 0.00022 2.20057 176 C 6 dxy Ryd( 3d) 0.00097 1.62863 177 C 6 dxy Ryd( 4d) 0.00014 3.33717 178 C 6 dxz Ryd( 3d) 0.00077 1.75446 179 C 6 dxz Ryd( 4d) 0.00059 3.36425 180 C 6 dyz Ryd( 3d) 0.00051 1.59521 181 C 6 dyz Ryd( 4d) 0.00040 3.18985 182 C 6 dx2y2 Ryd( 3d) 0.00031 1.39669 183 C 6 dx2y2 Ryd( 4d) 0.00014 2.98619 184 C 6 dz2 Ryd( 3d) 0.00204 1.66241 185 C 6 dz2 Ryd( 4d) 0.00033 3.41096 186 C 6 f(0) Ryd( 4f) 0.00013 3.99500 187 C 6 f(C1) Ryd( 4f) 0.00007 3.83543 188 C 6 f(S1) Ryd( 4f) 0.00008 3.66221 189 C 6 f(C2) Ryd( 4f) 0.00003 3.37092 190 C 6 f(S2) Ryd( 4f) 0.00015 3.74611 191 C 6 f(C3) Ryd( 4f) 0.00015 3.41639 192 C 6 f(S3) Ryd( 4f) 0.00018 3.62124 193 C 7 S Cor( 1S) 1.99922 -10.37976 194 C 7 S Val( 2S) 0.97627 -0.23199 195 C 7 S Ryd( 3S) 0.00091 1.21463 196 C 7 S Ryd( 4S) 0.00005 1.47267 197 C 7 S Ryd( 5S) 0.00000 21.65187 198 C 7 px Val( 2p) 1.10000 -0.08550 199 C 7 px Ryd( 3p) 0.00344 1.05581 200 C 7 px Ryd( 4p) 0.00023 1.85856 201 C 7 py Val( 2p) 1.05239 -0.09919 202 C 7 py Ryd( 3p) 0.00277 0.92739 203 C 7 py Ryd( 4p) 0.00026 1.59833 204 C 7 pz Val( 2p) 1.06110 -0.06238 205 C 7 pz Ryd( 3p) 0.00398 1.07362 206 C 7 pz Ryd( 4p) 0.00035 2.18255 207 C 7 dxy Ryd( 3d) 0.00087 1.53589 208 C 7 dxy Ryd( 4d) 0.00031 3.35912 209 C 7 dxz Ryd( 3d) 0.00111 1.59585 210 C 7 dxz Ryd( 4d) 0.00050 3.37705 211 C 7 dyz Ryd( 3d) 0.00067 1.48058 212 C 7 dyz Ryd( 4d) 0.00036 3.24499 213 C 7 dx2y2 Ryd( 3d) 0.00034 1.24789 214 C 7 dx2y2 Ryd( 4d) 0.00014 3.00747 215 C 7 dz2 Ryd( 3d) 0.00119 1.79406 216 C 7 dz2 Ryd( 4d) 0.00051 3.62123 217 C 7 f(0) Ryd( 4f) 0.00011 4.02825 218 C 7 f(C1) Ryd( 4f) 0.00008 3.87755 219 C 7 f(S1) Ryd( 4f) 0.00010 3.69147 220 C 7 f(C2) Ryd( 4f) 0.00001 3.46636 221 C 7 f(S2) Ryd( 4f) 0.00009 3.77005 222 C 7 f(C3) Ryd( 4f) 0.00012 3.26077 223 C 7 f(S3) Ryd( 4f) 0.00022 3.47387 224 O 8 S Cor( 1S) 1.99979 -19.39625 225 O 8 S Val( 2S) 1.71790 -1.06357 226 O 8 S Ryd( 3S) 0.00687 1.51193 227 O 8 S Ryd( 4S) 0.00010 5.59970 228 O 8 S Ryd( 5S) 0.00000 41.53465 229 O 8 px Val( 2p) 1.80999 -0.41511 230 O 8 px Ryd( 3p) 0.00154 1.23492 231 O 8 px Ryd( 4p) 0.00007 3.15025 232 O 8 py Val( 2p) 1.78999 -0.43699 233 O 8 py Ryd( 3p) 0.00185 1.60127 234 O 8 py Ryd( 4p) 0.00023 3.28335 235 O 8 pz Val( 2p) 1.82750 -0.41679 236 O 8 pz Ryd( 3p) 0.00121 1.06063 237 O 8 pz Ryd( 4p) 0.00010 3.19795 238 O 8 dxy Ryd( 3d) 0.00120 2.43495 239 O 8 dxy Ryd( 4d) 0.00002 6.65666 240 O 8 dxz Ryd( 3d) 0.00126 2.30414 241 O 8 dxz Ryd( 4d) 0.00004 6.61353 242 O 8 dyz Ryd( 3d) 0.00147 2.20318 243 O 8 dyz Ryd( 4d) 0.00005 6.58808 244 O 8 dx2y2 Ryd( 3d) 0.00064 2.27258 245 O 8 dx2y2 Ryd( 4d) 0.00002 6.60307 246 O 8 dz2 Ryd( 3d) 0.00164 2.25542 247 O 8 dz2 Ryd( 4d) 0.00003 6.59647 248 O 8 f(0) Ryd( 4f) 0.00004 5.26830 249 O 8 f(C1) Ryd( 4f) 0.00007 5.32066 250 O 8 f(S1) Ryd( 4f) 0.00005 5.31868 251 O 8 f(C2) Ryd( 4f) 0.00007 5.27862 252 O 8 f(S2) Ryd( 4f) 0.00009 5.32654 253 O 8 f(C3) Ryd( 4f) 0.00007 5.37927 254 O 8 f(S3) Ryd( 4f) 0.00013 5.27508 255 Si 9 S Cor( 1S) 2.00000 -66.11119 256 Si 9 S Cor( 2S) 1.99802 -6.32611 257 Si 9 S Val( 3S) 0.75259 -0.10705 258 Si 9 S Ryd( 4S) 0.00138 0.90582 259 Si 9 S Ryd( 5S) 0.00026 6.75704 260 Si 9 px Cor( 2p) 1.99971 -3.85316 261 Si 9 px Val( 3p) 0.46394 0.06433 262 Si 9 px Ryd( 5p) 0.00144 1.04212 263 Si 9 px Ryd( 4p) 0.00081 0.87156 264 Si 9 px Ryd( 6p) 0.00006 6.25164 265 Si 9 py Cor( 2p) 1.99958 -3.85323 266 Si 9 py Val( 3p) 0.36741 0.08436 267 Si 9 py Ryd( 5p) 0.00318 1.04512 268 Si 9 py Ryd( 4p) 0.00084 0.89566 269 Si 9 py Ryd( 6p) 0.00006 6.25607 270 Si 9 pz Cor( 2p) 1.99975 -3.85390 271 Si 9 pz Val( 3p) 0.64656 0.06361 272 Si 9 pz Ryd( 5p) 0.00157 1.14497 273 Si 9 pz Ryd( 4p) 0.00081 1.09714 274 Si 9 pz Ryd( 6p) 0.00004 6.22082 275 Si 9 dxy Ryd( 4d) 0.00420 2.16826 276 Si 9 dxy Ryd( 3d) 0.00076 1.26928 277 Si 9 dxz Ryd( 4d) 0.00319 2.21774 278 Si 9 dxz Ryd( 3d) 0.00142 1.21899 279 Si 9 dyz Ryd( 4d) 0.00340 1.97493 280 Si 9 dyz Ryd( 3d) 0.00079 1.22523 281 Si 9 dx2y2 Ryd( 4d) 0.00555 1.76639 282 Si 9 dx2y2 Ryd( 3d) 0.00080 1.08479 283 Si 9 dz2 Ryd( 4d) 0.00619 1.95099 284 Si 9 dz2 Ryd( 3d) 0.00083 1.34664 285 Si 9 f(0) Ryd( 4f) 0.00049 2.16374 286 Si 9 f(C1) Ryd( 4f) 0.00014 2.09913 287 Si 9 f(S1) Ryd( 4f) 0.00034 1.84021 288 Si 9 f(C2) Ryd( 4f) 0.00047 1.74418 289 Si 9 f(S2) Ryd( 4f) 0.00042 2.03538 290 Si 9 f(C3) Ryd( 4f) 0.00062 2.23196 291 Si 9 f(S3) Ryd( 4f) 0.00040 2.12926 292 H 10 S Val( 1S) 1.18993 -0.10721 293 H 10 S Ryd( 2S) 0.00322 0.96599 294 H 10 S Ryd( 3S) 0.00009 2.33023 295 H 10 px Ryd( 2p) 0.00062 2.36542 296 H 10 py Ryd( 2p) 0.00050 2.32427 297 H 10 pz Ryd( 2p) 0.00073 2.41149 298 C 11 S Cor( 1S) 1.99945 -10.35991 299 C 11 S Val( 2S) 1.14919 -0.33310 300 C 11 S Ryd( 3S) 0.00568 1.75377 301 C 11 S Ryd( 4S) 0.00071 2.19554 302 C 11 S Ryd( 5S) 0.00000 21.35507 303 C 11 px Val( 2p) 1.19063 -0.10769 304 C 11 px Ryd( 3p) 0.00173 1.03621 305 C 11 px Ryd( 4p) 0.00035 1.68366 306 C 11 py Val( 2p) 1.13495 -0.10738 307 C 11 py Ryd( 3p) 0.00274 1.14232 308 C 11 py Ryd( 4p) 0.00035 1.83629 309 C 11 pz Val( 2p) 1.25955 -0.12025 310 C 11 pz Ryd( 3p) 0.00253 1.14910 311 C 11 pz Ryd( 4p) 0.00060 1.69770 312 C 11 dxy Ryd( 3d) 0.00186 1.27763 313 C 11 dxy Ryd( 4d) 0.00020 3.42582 314 C 11 dxz Ryd( 3d) 0.00368 1.20100 315 C 11 dxz Ryd( 4d) 0.00014 3.28238 316 C 11 dyz Ryd( 3d) 0.00290 1.26241 317 C 11 dyz Ryd( 4d) 0.00033 3.44618 318 C 11 dx2y2 Ryd( 3d) 0.00090 1.23720 319 C 11 dx2y2 Ryd( 4d) 0.00040 3.49095 320 C 11 dz2 Ryd( 3d) 0.00150 1.30308 321 C 11 dz2 Ryd( 4d) 0.00025 3.48597 322 C 11 f(0) Ryd( 4f) 0.00008 3.52543 323 C 11 f(C1) Ryd( 4f) 0.00004 3.34740 324 C 11 f(S1) Ryd( 4f) 0.00014 3.62386 325 C 11 f(C2) Ryd( 4f) 0.00004 3.44069 326 C 11 f(S2) Ryd( 4f) 0.00004 3.41509 327 C 11 f(C3) Ryd( 4f) 0.00012 3.63651 328 C 11 f(S3) Ryd( 4f) 0.00001 3.48882 329 C 12 S Cor( 1S) 1.99945 -10.38508 330 C 12 S Val( 2S) 1.13553 -0.36245 331 C 12 S Ryd( 4S) 0.00294 1.99972 332 C 12 S Ryd( 3S) 0.00049 1.81268 333 C 12 S Ryd( 5S) 0.00000 21.36764 334 C 12 px Val( 2p) 1.22264 -0.13034 335 C 12 px Ryd( 3p) 0.00184 1.06327 336 C 12 px Ryd( 4p) 0.00021 1.62273 337 C 12 py Val( 2p) 1.13201 -0.14609 338 C 12 py Ryd( 3p) 0.00146 1.14421 339 C 12 py Ryd( 4p) 0.00047 1.61537 340 C 12 pz Val( 2p) 1.23099 -0.13915 341 C 12 pz Ryd( 3p) 0.00223 1.08354 342 C 12 pz Ryd( 4p) 0.00048 1.65919 343 C 12 dxy Ryd( 3d) 0.00156 1.21882 344 C 12 dxy Ryd( 4d) 0.00017 3.25852 345 C 12 dxz Ryd( 3d) 0.00185 1.17508 346 C 12 dxz Ryd( 4d) 0.00013 3.20017 347 C 12 dyz Ryd( 3d) 0.00254 1.29625 348 C 12 dyz Ryd( 4d) 0.00019 3.36207 349 C 12 dx2y2 Ryd( 3d) 0.00254 1.30510 350 C 12 dx2y2 Ryd( 4d) 0.00033 3.49771 351 C 12 dz2 Ryd( 3d) 0.00147 1.32101 352 C 12 dz2 Ryd( 4d) 0.00030 3.50752 353 C 12 f(0) Ryd( 4f) 0.00010 3.52578 354 C 12 f(C1) Ryd( 4f) 0.00011 3.56359 355 C 12 f(S1) Ryd( 4f) 0.00003 3.43780 356 C 12 f(C2) Ryd( 4f) 0.00006 3.41816 357 C 12 f(S2) Ryd( 4f) 0.00004 3.40537 358 C 12 f(C3) Ryd( 4f) 0.00011 3.62445 359 C 12 f(S3) Ryd( 4f) 0.00001 3.36992 360 C 13 S Cor( 1S) 1.99914 -10.36466 361 C 13 S Val( 2S) 1.04262 -0.28217 362 C 13 S Ryd( 3S) 0.00526 1.38431 363 C 13 S Ryd( 4S) 0.00094 2.25817 364 C 13 S Ryd( 5S) 0.00000 21.26996 365 C 13 px Val( 2p) 1.16616 -0.13937 366 C 13 px Ryd( 3p) 0.00535 1.16441 367 C 13 px Ryd( 4p) 0.00032 2.09266 368 C 13 py Val( 2p) 1.19519 -0.14691 369 C 13 py Ryd( 3p) 0.00565 1.21039 370 C 13 py Ryd( 4p) 0.00026 2.22929 371 C 13 pz Val( 2p) 1.09332 -0.08397 372 C 13 pz Ryd( 3p) 0.00377 1.14921 373 C 13 pz Ryd( 4p) 0.00029 2.61844 374 C 13 dxy Ryd( 3d) 0.00353 1.32593 375 C 13 dxy Ryd( 4d) 0.00023 3.53217 376 C 13 dxz Ryd( 3d) 0.00145 1.35390 377 C 13 dxz Ryd( 4d) 0.00051 3.44618 378 C 13 dyz Ryd( 3d) 0.00139 1.41838 379 C 13 dyz Ryd( 4d) 0.00056 3.49102 380 C 13 dx2y2 Ryd( 3d) 0.00078 1.08573 381 C 13 dx2y2 Ryd( 4d) 0.00027 3.32874 382 C 13 dz2 Ryd( 3d) 0.00167 1.74639 383 C 13 dz2 Ryd( 4d) 0.00052 3.51727 384 C 13 f(0) Ryd( 4f) 0.00017 3.97378 385 C 13 f(C1) Ryd( 4f) 0.00011 3.79250 386 C 13 f(S1) Ryd( 4f) 0.00012 3.80990 387 C 13 f(C2) Ryd( 4f) 0.00001 3.44516 388 C 13 f(S2) Ryd( 4f) 0.00016 3.78555 389 C 13 f(C3) Ryd( 4f) 0.00024 3.34234 390 C 13 f(S3) Ryd( 4f) 0.00020 3.26675 391 C 14 S Cor( 1S) 1.99920 -10.37963 392 C 14 S Val( 2S) 0.96655 -0.22292 393 C 14 S Ryd( 3S) 0.00091 1.41181 394 C 14 S Ryd( 4S) 0.00007 1.53188 395 C 14 S Ryd( 5S) 0.00000 21.62186 396 C 14 px Val( 2p) 1.01315 -0.08870 397 C 14 px Ryd( 3p) 0.00239 0.92225 398 C 14 px Ryd( 4p) 0.00031 1.81894 399 C 14 py Val( 2p) 1.01974 -0.08567 400 C 14 py Ryd( 3p) 0.00236 0.95228 401 C 14 py Ryd( 4p) 0.00030 1.84300 402 C 14 pz Val( 2p) 1.17001 -0.07114 403 C 14 pz Ryd( 3p) 0.00603 1.16744 404 C 14 pz Ryd( 4p) 0.00017 2.19972 405 C 14 dxy Ryd( 3d) 0.00096 1.62898 406 C 14 dxy Ryd( 4d) 0.00028 3.62172 407 C 14 dxz Ryd( 3d) 0.00091 1.39804 408 C 14 dxz Ryd( 4d) 0.00035 3.26777 409 C 14 dyz Ryd( 3d) 0.00101 1.42253 410 C 14 dyz Ryd( 4d) 0.00039 3.30569 411 C 14 dx2y2 Ryd( 3d) 0.00009 1.29844 412 C 14 dx2y2 Ryd( 4d) 0.00025 3.17668 413 C 14 dz2 Ryd( 3d) 0.00088 1.74396 414 C 14 dz2 Ryd( 4d) 0.00065 3.57451 415 C 14 f(0) Ryd( 4f) 0.00011 3.86210 416 C 14 f(C1) Ryd( 4f) 0.00006 3.63209 417 C 14 f(S1) Ryd( 4f) 0.00005 3.70480 418 C 14 f(C2) Ryd( 4f) 0.00001 3.44993 419 C 14 f(S2) Ryd( 4f) 0.00018 3.82051 420 C 14 f(C3) Ryd( 4f) 0.00015 3.59741 421 C 14 f(S3) Ryd( 4f) 0.00015 3.54578 422 C 15 S Cor( 1S) 1.99918 -10.37789 423 C 15 S Val( 2S) 0.96661 -0.22104 424 C 15 S Ryd( 3S) 0.00151 1.19089 425 C 15 S Ryd( 4S) 0.00085 2.02726 426 C 15 S Ryd( 5S) 0.00001 21.29025 427 C 15 px Val( 2p) 1.03170 -0.08697 428 C 15 px Ryd( 3p) 0.00295 1.02902 429 C 15 px Ryd( 4p) 0.00030 1.97641 430 C 15 py Val( 2p) 1.04479 -0.08324 431 C 15 py Ryd( 3p) 0.00334 1.09926 432 C 15 py Ryd( 4p) 0.00025 2.04903 433 C 15 pz Val( 2p) 1.11828 -0.06345 434 C 15 pz Ryd( 3p) 0.00457 1.18709 435 C 15 pz Ryd( 4p) 0.00032 1.84472 436 C 15 dxy Ryd( 3d) 0.00170 1.42948 437 C 15 dxy Ryd( 4d) 0.00019 3.57889 438 C 15 dxz Ryd( 3d) 0.00069 1.45352 439 C 15 dxz Ryd( 4d) 0.00049 3.46739 440 C 15 dyz Ryd( 3d) 0.00084 1.52142 441 C 15 dyz Ryd( 4d) 0.00057 3.51474 442 C 15 dx2y2 Ryd( 3d) 0.00033 1.13838 443 C 15 dx2y2 Ryd( 4d) 0.00022 3.26214 444 C 15 dz2 Ryd( 3d) 0.00119 1.62644 445 C 15 dz2 Ryd( 4d) 0.00041 3.60755 446 C 15 f(0) Ryd( 4f) 0.00006 3.94846 447 C 15 f(C1) Ryd( 4f) 0.00009 3.76606 448 C 15 f(S1) Ryd( 4f) 0.00009 3.80617 449 C 15 f(C2) Ryd( 4f) 0.00002 3.37405 450 C 15 f(S2) Ryd( 4f) 0.00014 3.79181 451 C 15 f(C3) Ryd( 4f) 0.00013 3.55085 452 C 15 f(S3) Ryd( 4f) 0.00013 3.48064 453 C 16 S Cor( 1S) 1.99921 -10.37676 454 C 16 S Val( 2S) 0.97469 -0.22910 455 C 16 S Ryd( 3S) 0.00089 1.23509 456 C 16 S Ryd( 4S) 0.00005 1.36716 457 C 16 S Ryd( 5S) 0.00000 21.69124 458 C 16 px Val( 2p) 1.05122 -0.09153 459 C 16 px Ryd( 3p) 0.00285 0.92798 460 C 16 px Ryd( 4p) 0.00034 1.72062 461 C 16 py Val( 2p) 1.06532 -0.08847 462 C 16 py Ryd( 3p) 0.00296 0.95869 463 C 16 py Ryd( 4p) 0.00034 1.82507 464 C 16 pz Val( 2p) 1.11250 -0.06618 465 C 16 pz Ryd( 3p) 0.00430 1.13929 466 C 16 pz Ryd( 4p) 0.00025 2.17813 467 C 16 dxy Ryd( 3d) 0.00108 1.57873 468 C 16 dxy Ryd( 4d) 0.00020 3.41719 469 C 16 dxz Ryd( 3d) 0.00064 1.58377 470 C 16 dxz Ryd( 4d) 0.00048 3.31370 471 C 16 dyz Ryd( 3d) 0.00070 1.62755 472 C 16 dyz Ryd( 4d) 0.00054 3.34927 473 C 16 dx2y2 Ryd( 3d) 0.00018 1.29807 474 C 16 dx2y2 Ryd( 4d) 0.00016 3.01148 475 C 16 dz2 Ryd( 3d) 0.00198 1.60725 476 C 16 dz2 Ryd( 4d) 0.00040 3.43649 477 C 16 f(0) Ryd( 4f) 0.00013 3.95927 478 C 16 f(C1) Ryd( 4f) 0.00008 3.74247 479 C 16 f(S1) Ryd( 4f) 0.00008 3.77250 480 C 16 f(C2) Ryd( 4f) 0.00001 3.33839 481 C 16 f(S2) Ryd( 4f) 0.00016 3.74574 482 C 16 f(C3) Ryd( 4f) 0.00017 3.53999 483 C 16 f(S3) Ryd( 4f) 0.00016 3.48099 484 C 17 S Cor( 1S) 1.99921 -10.37624 485 C 17 S Val( 2S) 0.97456 -0.22746 486 C 17 S Ryd( 3S) 0.00094 1.26228 487 C 17 S Ryd( 4S) 0.00006 1.82308 488 C 17 S Ryd( 5S) 0.00001 21.46881 489 C 17 px Val( 2p) 1.02627 -0.08722 490 C 17 px Ryd( 3p) 0.00253 0.91822 491 C 17 px Ryd( 4p) 0.00038 1.82023 492 C 17 py Val( 2p) 1.02809 -0.08421 493 C 17 py Ryd( 3p) 0.00268 0.90784 494 C 17 py Ryd( 4p) 0.00039 1.88638 495 C 17 pz Val( 2p) 1.16579 -0.06815 496 C 17 pz Ryd( 3p) 0.00528 1.21508 497 C 17 pz Ryd( 4p) 0.00011 2.17960 498 C 17 dxy Ryd( 3d) 0.00104 1.68970 499 C 17 dxy Ryd( 4d) 0.00020 3.48748 500 C 17 dxz Ryd( 3d) 0.00104 1.52425 501 C 17 dxz Ryd( 4d) 0.00028 3.18318 502 C 17 dyz Ryd( 3d) 0.00128 1.52759 503 C 17 dyz Ryd( 4d) 0.00026 3.20647 504 C 17 dx2y2 Ryd( 3d) 0.00013 1.41941 505 C 17 dx2y2 Ryd( 4d) 0.00017 3.05973 506 C 17 dz2 Ryd( 3d) 0.00130 1.76123 507 C 17 dz2 Ryd( 4d) 0.00069 3.44915 508 C 17 f(0) Ryd( 4f) 0.00012 3.85054 509 C 17 f(C1) Ryd( 4f) 0.00006 3.65389 510 C 17 f(S1) Ryd( 4f) 0.00006 3.69434 511 C 17 f(C2) Ryd( 4f) 0.00001 3.45988 512 C 17 f(S2) Ryd( 4f) 0.00021 3.82450 513 C 17 f(C3) Ryd( 4f) 0.00017 3.60774 514 C 17 f(S3) Ryd( 4f) 0.00017 3.56558 515 C 18 S Cor( 1S) 1.99922 -10.37993 516 C 18 S Val( 2S) 0.97724 -0.23193 517 C 18 S Ryd( 3S) 0.00090 1.21378 518 C 18 S Ryd( 4S) 0.00006 1.48129 519 C 18 S Ryd( 5S) 0.00001 21.68570 520 C 18 px Val( 2p) 1.06726 -0.09280 521 C 18 px Ryd( 3p) 0.00313 0.98315 522 C 18 px Ryd( 4p) 0.00022 1.69086 523 C 18 py Val( 2p) 1.07685 -0.08987 524 C 18 py Ryd( 3p) 0.00320 1.00315 525 C 18 py Ryd( 4p) 0.00025 1.76695 526 C 18 pz Val( 2p) 1.05793 -0.06082 527 C 18 pz Ryd( 3p) 0.00390 1.07633 528 C 18 pz Ryd( 4p) 0.00035 2.18108 529 C 18 dxy Ryd( 3d) 0.00086 1.57911 530 C 18 dxy Ryd( 4d) 0.00034 3.39511 531 C 18 dxz Ryd( 3d) 0.00090 1.52008 532 C 18 dxz Ryd( 4d) 0.00041 3.27764 533 C 18 dyz Ryd( 3d) 0.00094 1.54718 534 C 18 dyz Ryd( 4d) 0.00044 3.31077 535 C 18 dx2y2 Ryd( 3d) 0.00030 1.22931 536 C 18 dx2y2 Ryd( 4d) 0.00010 2.96517 537 C 18 dz2 Ryd( 3d) 0.00127 1.81095 538 C 18 dz2 Ryd( 4d) 0.00052 3.62966 539 C 18 f(0) Ryd( 4f) 0.00014 3.98179 540 C 18 f(C1) Ryd( 4f) 0.00010 3.79499 541 C 18 f(S1) Ryd( 4f) 0.00009 3.83165 542 C 18 f(C2) Ryd( 4f) 0.00001 3.44475 543 C 18 f(S2) Ryd( 4f) 0.00010 3.79465 544 C 18 f(C3) Ryd( 4f) 0.00017 3.38016 545 C 18 f(S3) Ryd( 4f) 0.00017 3.33984 546 H 19 S Val( 1S) 0.78567 0.05861 547 H 19 S Ryd( 2S) 0.00050 1.17795 548 H 19 S Ryd( 3S) 0.00022 1.70578 549 H 19 px Ryd( 2p) 0.00008 2.46641 550 H 19 py Ryd( 2p) 0.00007 2.51170 551 H 19 pz Ryd( 2p) 0.00039 3.03517 552 H 20 S Val( 1S) 0.77921 0.06710 553 H 20 S Ryd( 2S) 0.00129 0.80987 554 H 20 S Ryd( 3S) 0.00033 2.33115 555 H 20 px Ryd( 2p) 0.00012 2.56277 556 H 20 py Ryd( 2p) 0.00015 2.59929 557 H 20 pz Ryd( 2p) 0.00019 2.97959 558 H 21 S Val( 1S) 0.78251 0.05533 559 H 21 S Ryd( 2S) 0.00033 1.20251 560 H 21 S Ryd( 3S) 0.00020 1.57939 561 H 21 px Ryd( 2p) 0.00015 2.51593 562 H 21 py Ryd( 2p) 0.00017 2.57931 563 H 21 pz Ryd( 2p) 0.00026 2.89427 564 H 22 S Val( 1S) 0.78072 0.05875 565 H 22 S Ryd( 2S) 0.00040 1.20642 566 H 22 S Ryd( 3S) 0.00018 1.65262 567 H 22 px Ryd( 2p) 0.00010 2.47954 568 H 22 py Ryd( 2p) 0.00009 2.51709 569 H 22 pz Ryd( 2p) 0.00040 3.04031 570 H 23 S Val( 1S) 0.78328 0.05515 571 H 23 S Ryd( 2S) 0.00030 1.08437 572 H 23 S Ryd( 3S) 0.00020 1.69305 573 H 23 px Ryd( 2p) 0.00022 2.58144 574 H 23 py Ryd( 2p) 0.00023 2.62922 575 H 23 pz Ryd( 2p) 0.00008 2.79885 576 H 24 S Val( 1S) 0.76515 0.03515 577 H 24 S Ryd( 3S) 0.00056 1.37608 578 H 24 S Ryd( 2S) 0.00014 1.34147 579 H 24 px Ryd( 2p) 0.00030 3.01601 580 H 24 py Ryd( 2p) 0.00010 2.44560 581 H 24 pz Ryd( 2p) 0.00007 2.32145 582 H 25 S Val( 1S) 0.75745 0.04356 583 H 25 S Ryd( 2S) 0.00038 1.21007 584 H 25 S Ryd( 3S) 0.00014 1.41637 585 H 25 px Ryd( 2p) 0.00008 2.32993 586 H 25 py Ryd( 2p) 0.00010 2.44713 587 H 25 pz Ryd( 2p) 0.00030 2.99737 588 C 26 S Cor( 1S) 1.99948 -10.37384 589 C 26 S Val( 2S) 1.04419 -0.28660 590 C 26 S Ryd( 3S) 0.00075 1.31149 591 C 26 S Ryd( 4S) 0.00014 2.94926 592 C 26 S Ryd( 5S) 0.00000 20.94173 593 C 26 px Val( 2p) 1.17494 -0.09781 594 C 26 px Ryd( 3p) 0.00149 1.07462 595 C 26 px Ryd( 4p) 0.00010 1.60942 596 C 26 py Val( 2p) 1.10267 -0.09234 597 C 26 py Ryd( 3p) 0.00153 1.06223 598 C 26 py Ryd( 4p) 0.00030 1.73775 599 C 26 pz Val( 2p) 1.06574 -0.08644 600 C 26 pz Ryd( 3p) 0.00158 0.96366 601 C 26 pz Ryd( 4p) 0.00024 1.80006 602 C 26 dxy Ryd( 3d) 0.00156 1.54319 603 C 26 dxy Ryd( 4d) 0.00014 3.25685 604 C 26 dxz Ryd( 3d) 0.00048 1.49343 605 C 26 dxz Ryd( 4d) 0.00034 3.10127 606 C 26 dyz Ryd( 3d) 0.00074 1.49249 607 C 26 dyz Ryd( 4d) 0.00047 3.22034 608 C 26 dx2y2 Ryd( 3d) 0.00134 1.53233 609 C 26 dx2y2 Ryd( 4d) 0.00018 3.19932 610 C 26 dz2 Ryd( 3d) 0.00149 1.56410 611 C 26 dz2 Ryd( 4d) 0.00019 3.46729 612 C 26 f(0) Ryd( 4f) 0.00009 3.75745 613 C 26 f(C1) Ryd( 4f) 0.00001 3.50020 614 C 26 f(S1) Ryd( 4f) 0.00004 3.63957 615 C 26 f(C2) Ryd( 4f) 0.00002 3.58442 616 C 26 f(S2) Ryd( 4f) 0.00004 3.60387 617 C 26 f(C3) Ryd( 4f) 0.00008 3.69066 618 C 26 f(S3) Ryd( 4f) 0.00001 3.46891 619 C 27 S Cor( 1S) 1.99948 -10.37719 620 C 27 S Val( 2S) 1.04415 -0.29150 621 C 27 S Ryd( 3S) 0.00102 1.29975 622 C 27 S Ryd( 4S) 0.00015 2.90520 623 C 27 S Ryd( 5S) 0.00000 20.93129 624 C 27 px Val( 2p) 1.18603 -0.10221 625 C 27 px Ryd( 3p) 0.00179 1.15302 626 C 27 px Ryd( 4p) 0.00010 1.59238 627 C 27 py Val( 2p) 1.12037 -0.09958 628 C 27 py Ryd( 3p) 0.00182 1.06269 629 C 27 py Ryd( 4p) 0.00030 1.70616 630 C 27 pz Val( 2p) 1.04635 -0.08809 631 C 27 pz Ryd( 3p) 0.00146 1.02952 632 C 27 pz Ryd( 4p) 0.00014 1.58136 633 C 27 dxy Ryd( 3d) 0.00146 1.49514 634 C 27 dxy Ryd( 4d) 0.00027 3.34145 635 C 27 dxz Ryd( 3d) 0.00050 1.38736 636 C 27 dxz Ryd( 4d) 0.00023 3.10684 637 C 27 dyz Ryd( 3d) 0.00063 1.43365 638 C 27 dyz Ryd( 4d) 0.00038 3.30705 639 C 27 dx2y2 Ryd( 3d) 0.00154 1.46700 640 C 27 dx2y2 Ryd( 4d) 0.00025 3.25229 641 C 27 dz2 Ryd( 3d) 0.00155 1.49601 642 C 27 dz2 Ryd( 4d) 0.00029 3.50742 643 C 27 f(0) Ryd( 4f) 0.00007 3.68992 644 C 27 f(C1) Ryd( 4f) 0.00001 3.51872 645 C 27 f(S1) Ryd( 4f) 0.00004 3.70436 646 C 27 f(C2) Ryd( 4f) 0.00004 3.59777 647 C 27 f(S2) Ryd( 4f) 0.00002 3.52091 648 C 27 f(C3) Ryd( 4f) 0.00009 3.69460 649 C 27 f(S3) Ryd( 4f) 0.00003 3.47418 650 H 28 S Val( 1S) 0.78239 0.05506 651 H 28 S Ryd( 2S) 0.00027 1.15483 652 H 28 S Ryd( 3S) 0.00020 1.62801 653 H 28 px Ryd( 2p) 0.00026 2.72029 654 H 28 py Ryd( 2p) 0.00018 2.48048 655 H 28 pz Ryd( 2p) 0.00008 2.80990 656 H 29 S Val( 1S) 0.78358 0.05180 657 H 29 S Ryd( 2S) 0.00131 0.73313 658 H 29 S Ryd( 3S) 0.00027 2.32380 659 H 29 px Ryd( 2p) 0.00014 2.71492 660 H 29 py Ryd( 2p) 0.00009 2.42203 661 H 29 pz Ryd( 2p) 0.00015 2.92108 662 H 30 S Val( 1S) 0.77851 0.05985 663 H 30 S Ryd( 2S) 0.00141 0.75566 664 H 30 S Ryd( 3S) 0.00029 2.28721 665 H 30 px Ryd( 2p) 0.00007 2.59304 666 H 30 py Ryd( 2p) 0.00008 2.44442 667 H 30 pz Ryd( 2p) 0.00028 3.09487 668 H 31 S Val( 1S) 0.78962 0.04928 669 H 31 S Ryd( 2S) 0.00068 1.10340 670 H 31 S Ryd( 3S) 0.00011 1.49025 671 H 31 px Ryd( 2p) 0.00014 2.47425 672 H 31 py Ryd( 2p) 0.00026 2.78578 673 H 31 pz Ryd( 2p) 0.00019 2.65697 674 H 32 S Val( 1S) 0.80355 0.03793 675 H 32 S Ryd( 2S) 0.00079 1.24819 676 H 32 S Ryd( 3S) 0.00010 1.40795 677 H 32 px Ryd( 2p) 0.00031 2.88393 678 H 32 py Ryd( 2p) 0.00012 2.44035 679 H 32 pz Ryd( 2p) 0.00016 2.59354 680 H 33 S Val( 1S) 0.79849 0.03595 681 H 33 S Ryd( 2S) 0.00081 1.17716 682 H 33 S Ryd( 3S) 0.00009 1.38871 683 H 33 px Ryd( 2p) 0.00033 2.86966 684 H 33 py Ryd( 2p) 0.00013 2.47786 685 H 33 pz Ryd( 2p) 0.00016 2.57264 686 H 34 S Val( 1S) 0.79154 0.04616 687 H 34 S Ryd( 3S) 0.00067 1.31304 688 H 34 S Ryd( 2S) 0.00013 1.29388 689 H 34 px Ryd( 2p) 0.00028 3.03833 690 H 34 py Ryd( 2p) 0.00010 2.47578 691 H 34 pz Ryd( 2p) 0.00009 2.37835 692 H 35 S Val( 1S) 0.77178 0.06553 693 H 35 S Ryd( 3S) 0.00039 1.37575 694 H 35 S Ryd( 2S) 0.00015 1.27544 695 H 35 px Ryd( 2p) 0.00007 2.36268 696 H 35 py Ryd( 2p) 0.00012 2.54923 697 H 35 pz Ryd( 2p) 0.00026 2.96574 698 H 36 S Val( 1S) 0.78196 0.05448 699 H 36 S Ryd( 2S) 0.00034 1.21107 700 H 36 S Ryd( 3S) 0.00019 1.62819 701 H 36 px Ryd( 2p) 0.00008 2.58729 702 H 36 py Ryd( 2p) 0.00008 2.39031 703 H 36 pz Ryd( 2p) 0.00041 3.01942 704 H 37 S Val( 1S) 0.78053 0.05714 705 H 37 S Ryd( 2S) 0.00033 1.22104 706 H 37 S Ryd( 3S) 0.00018 1.63515 707 H 37 px Ryd( 2p) 0.00019 2.67309 708 H 37 py Ryd( 2p) 0.00014 2.45605 709 H 37 pz Ryd( 2p) 0.00023 2.88865 710 C 38 S Cor( 1S) 1.99912 -10.36616 711 C 38 S Val( 2S) 1.04253 -0.28346 712 C 38 S Ryd( 3S) 0.00501 1.51549 713 C 38 S Ryd( 4S) 0.00024 1.72349 714 C 38 S Ryd( 5S) 0.00000 21.14704 715 C 38 px Val( 2p) 1.24016 -0.15369 716 C 38 px Ryd( 3p) 0.00677 1.33551 717 C 38 px Ryd( 4p) 0.00033 2.13911 718 C 38 py Val( 2p) 1.07085 -0.07705 719 C 38 py Ryd( 3p) 0.00329 1.06659 720 C 38 py Ryd( 4p) 0.00018 2.75036 721 C 38 pz Val( 2p) 1.12865 -0.13751 722 C 38 pz Ryd( 3p) 0.00371 1.03527 723 C 38 pz Ryd( 4p) 0.00030 1.77540 724 C 38 dxy Ryd( 3d) 0.00211 1.29392 725 C 38 dxy Ryd( 4d) 0.00058 3.57178 726 C 38 dxz Ryd( 3d) 0.00382 1.31638 727 C 38 dxz Ryd( 4d) 0.00033 3.46704 728 C 38 dyz Ryd( 3d) 0.00077 1.22161 729 C 38 dyz Ryd( 4d) 0.00052 3.43731 730 C 38 dx2y2 Ryd( 3d) 0.00193 1.64849 731 C 38 dx2y2 Ryd( 4d) 0.00043 3.48282 732 C 38 dz2 Ryd( 3d) 0.00087 1.23223 733 C 38 dz2 Ryd( 4d) 0.00029 3.37095 734 C 38 f(0) Ryd( 4f) 0.00021 3.42966 735 C 38 f(C1) Ryd( 4f) 0.00023 3.23597 736 C 38 f(S1) Ryd( 4f) 0.00012 3.55503 737 C 38 f(C2) Ryd( 4f) 0.00021 3.59361 738 C 38 f(S2) Ryd( 4f) 0.00015 3.68762 739 C 38 f(C3) Ryd( 4f) 0.00018 3.86362 740 C 38 f(S3) Ryd( 4f) 0.00007 3.80293 741 C 39 S Cor( 1S) 1.99919 -10.37959 742 C 39 S Val( 2S) 0.96647 -0.22298 743 C 39 S Ryd( 4S) 0.00124 1.52312 744 C 39 S Ryd( 3S) 0.00018 1.44003 745 C 39 S Ryd( 5S) 0.00000 21.52683 746 C 39 px Val( 2p) 1.05050 -0.07892 747 C 39 px Ryd( 3p) 0.00292 1.10814 748 C 39 px Ryd( 4p) 0.00029 2.01958 749 C 39 py Val( 2p) 1.15465 -0.07311 750 C 39 py Ryd( 3p) 0.00513 1.24004 751 C 39 py Ryd( 4p) 0.00025 1.65988 752 C 39 pz Val( 2p) 1.00294 -0.09667 753 C 39 pz Ryd( 3p) 0.00193 0.90307 754 C 39 pz Ryd( 4p) 0.00039 1.67867 755 C 39 dxy Ryd( 3d) 0.00116 1.53772 756 C 39 dxy Ryd( 4d) 0.00056 3.47349 757 C 39 dxz Ryd( 3d) 0.00097 1.51583 758 C 39 dxz Ryd( 4d) 0.00024 3.54003 759 C 39 dyz Ryd( 3d) 0.00054 1.33919 760 C 39 dyz Ryd( 4d) 0.00028 3.25700 761 C 39 dx2y2 Ryd( 3d) 0.00120 1.55860 762 C 39 dx2y2 Ryd( 4d) 0.00045 3.49632 763 C 39 dz2 Ryd( 3d) 0.00029 1.35584 764 C 39 dz2 Ryd( 4d) 0.00029 3.31388 765 C 39 f(0) Ryd( 4f) 0.00012 3.51796 766 C 39 f(C1) Ryd( 4f) 0.00016 3.48245 767 C 39 f(S1) Ryd( 4f) 0.00008 3.52946 768 C 39 f(C2) Ryd( 4f) 0.00011 3.71743 769 C 39 f(S2) Ryd( 4f) 0.00012 3.67291 770 C 39 f(C3) Ryd( 4f) 0.00008 3.91441 771 C 39 f(S3) Ryd( 4f) 0.00004 3.71183 772 C 40 S Cor( 1S) 1.99918 -10.38006 773 C 40 S Val( 2S) 0.96499 -0.22229 774 C 40 S Ryd( 4S) 0.00127 1.51000 775 C 40 S Ryd( 3S) 0.00022 1.46175 776 C 40 S Ryd( 5S) 0.00000 21.54417 777 C 40 px Val( 2p) 1.04657 -0.07931 778 C 40 px Ryd( 3p) 0.00303 1.08504 779 C 40 px Ryd( 4p) 0.00030 2.05505 780 C 40 py Val( 2p) 1.14070 -0.07286 781 C 40 py Ryd( 3p) 0.00483 1.22429 782 C 40 py Ryd( 4p) 0.00027 1.77041 783 C 40 pz Val( 2p) 1.01994 -0.09825 784 C 40 pz Ryd( 3p) 0.00241 0.92553 785 C 40 pz Ryd( 4p) 0.00045 1.62002 786 C 40 dxy Ryd( 3d) 0.00095 1.58382 787 C 40 dxy Ryd( 4d) 0.00056 3.50180 788 C 40 dxz Ryd( 3d) 0.00117 1.46839 789 C 40 dxz Ryd( 4d) 0.00020 3.50066 790 C 40 dyz Ryd( 3d) 0.00058 1.38329 791 C 40 dyz Ryd( 4d) 0.00037 3.29436 792 C 40 dx2y2 Ryd( 3d) 0.00123 1.54802 793 C 40 dx2y2 Ryd( 4d) 0.00046 3.48820 794 C 40 dz2 Ryd( 3d) 0.00026 1.32534 795 C 40 dz2 Ryd( 4d) 0.00021 3.26101 796 C 40 f(0) Ryd( 4f) 0.00012 3.54097 797 C 40 f(C1) Ryd( 4f) 0.00015 3.46236 798 C 40 f(S1) Ryd( 4f) 0.00005 3.44764 799 C 40 f(C2) Ryd( 4f) 0.00013 3.71989 800 C 40 f(S2) Ryd( 4f) 0.00014 3.67713 801 C 40 f(C3) Ryd( 4f) 0.00008 3.93203 802 C 40 f(S3) Ryd( 4f) 0.00005 3.76489 803 C 41 S Cor( 1S) 1.99922 -10.37817 804 C 41 S Val( 2S) 0.97540 -0.23080 805 C 41 S Ryd( 3S) 0.00092 1.19586 806 C 41 S Ryd( 4S) 0.00011 1.36862 807 C 41 S Ryd( 5S) 0.00000 21.56935 808 C 41 px Val( 2p) 1.05420 -0.07933 809 C 41 px Ryd( 3p) 0.00312 0.96323 810 C 41 px Ryd( 4p) 0.00037 1.96227 811 C 41 py Val( 2p) 1.13319 -0.06948 812 C 41 py Ryd( 3p) 0.00452 1.14983 813 C 41 py Ryd( 4p) 0.00020 2.13754 814 C 41 pz Val( 2p) 1.03403 -0.09928 815 C 41 pz Ryd( 3p) 0.00232 0.85381 816 C 41 pz Ryd( 4p) 0.00034 1.61239 817 C 41 dxy Ryd( 3d) 0.00095 1.81717 818 C 41 dxy Ryd( 4d) 0.00043 3.29153 819 C 41 dxz Ryd( 3d) 0.00090 1.69290 820 C 41 dxz Ryd( 4d) 0.00014 3.24243 821 C 41 dyz Ryd( 3d) 0.00045 1.64075 822 C 41 dyz Ryd( 4d) 0.00034 3.02997 823 C 41 dx2y2 Ryd( 3d) 0.00151 1.71854 824 C 41 dx2y2 Ryd( 4d) 0.00050 3.22110 825 C 41 dz2 Ryd( 3d) 0.00053 1.54128 826 C 41 dz2 Ryd( 4d) 0.00014 2.98934 827 C 41 f(0) Ryd( 4f) 0.00016 3.53422 828 C 41 f(C1) Ryd( 4f) 0.00017 3.46896 829 C 41 f(S1) Ryd( 4f) 0.00008 3.43925 830 C 41 f(C2) Ryd( 4f) 0.00010 3.74446 831 C 41 f(S2) Ryd( 4f) 0.00016 3.65623 832 C 41 f(C3) Ryd( 4f) 0.00006 3.94435 833 C 41 f(S3) Ryd( 4f) 0.00005 3.75375 834 H 42 S Val( 1S) 0.78299 0.05832 835 H 42 S Ryd( 2S) 0.00083 0.77914 836 H 42 S Ryd( 3S) 0.00024 2.31622 837 H 42 px Ryd( 2p) 0.00010 2.65270 838 H 42 py Ryd( 2p) 0.00023 3.03041 839 H 42 pz Ryd( 2p) 0.00007 2.38441 840 C 43 S Cor( 1S) 1.99922 -10.37846 841 C 43 S Val( 2S) 0.97508 -0.23088 842 C 43 S Ryd( 3S) 0.00094 1.19682 843 C 43 S Ryd( 4S) 0.00011 1.38685 844 C 43 S Ryd( 5S) 0.00000 21.55220 845 C 43 px Val( 2p) 1.05944 -0.08014 846 C 43 px Ryd( 3p) 0.00317 0.96477 847 C 43 px Ryd( 4p) 0.00035 1.97478 848 C 43 py Val( 2p) 1.14630 -0.07080 849 C 43 py Ryd( 3p) 0.00463 1.16902 850 C 43 py Ryd( 4p) 0.00018 2.13033 851 C 43 pz Val( 2p) 1.01686 -0.09845 852 C 43 pz Ryd( 3p) 0.00215 0.82224 853 C 43 pz Ryd( 4p) 0.00037 1.61585 854 C 43 dxy Ryd( 3d) 0.00090 1.81020 855 C 43 dxy Ryd( 4d) 0.00044 3.25666 856 C 43 dxz Ryd( 3d) 0.00088 1.71365 857 C 43 dxz Ryd( 4d) 0.00016 3.28229 858 C 43 dyz Ryd( 3d) 0.00075 1.57387 859 C 43 dyz Ryd( 4d) 0.00020 3.00401 860 C 43 dx2y2 Ryd( 3d) 0.00147 1.72186 861 C 43 dx2y2 Ryd( 4d) 0.00052 3.21272 862 C 43 dz2 Ryd( 3d) 0.00035 1.58962 863 C 43 dz2 Ryd( 4d) 0.00023 3.01868 864 C 43 f(0) Ryd( 4f) 0.00012 3.51727 865 C 43 f(C1) Ryd( 4f) 0.00017 3.48091 866 C 43 f(S1) Ryd( 4f) 0.00011 3.50440 867 C 43 f(C2) Ryd( 4f) 0.00014 3.75563 868 C 43 f(S2) Ryd( 4f) 0.00016 3.64892 869 C 43 f(C3) Ryd( 4f) 0.00005 3.92775 870 C 43 f(S3) Ryd( 4f) 0.00004 3.70538 871 H 44 S Val( 1S) 0.78743 0.05421 872 H 44 S Ryd( 2S) 0.00141 0.78452 873 H 44 S Ryd( 3S) 0.00026 2.32127 874 H 44 px Ryd( 2p) 0.00010 2.64111 875 H 44 py Ryd( 2p) 0.00021 2.99723 876 H 44 pz Ryd( 2p) 0.00010 2.42541 877 C 45 S Cor( 1S) 1.99922 -10.38051 878 C 45 S Val( 2S) 0.97765 -0.23403 879 C 45 S Ryd( 3S) 0.00093 1.17178 880 C 45 S Ryd( 4S) 0.00012 1.34929 881 C 45 S Ryd( 5S) 0.00000 21.60960 882 C 45 px Val( 2p) 1.11605 -0.08517 883 C 45 px Ryd( 3p) 0.00381 1.07718 884 C 45 px Ryd( 4p) 0.00019 1.83441 885 C 45 py Val( 2p) 1.04903 -0.06326 886 C 45 py Ryd( 3p) 0.00380 1.04734 887 C 45 py Ryd( 4p) 0.00039 2.14377 888 C 45 pz Val( 2p) 1.04380 -0.10153 889 C 45 pz Ryd( 3p) 0.00259 0.89515 890 C 45 pz Ryd( 4p) 0.00028 1.53462 891 C 45 dxy Ryd( 3d) 0.00136 1.58618 892 C 45 dxy Ryd( 4d) 0.00044 3.29596 893 C 45 dxz Ryd( 3d) 0.00071 1.56270 894 C 45 dxz Ryd( 4d) 0.00033 3.27351 895 C 45 dyz Ryd( 3d) 0.00064 1.49100 896 C 45 dyz Ryd( 4d) 0.00033 3.17584 897 C 45 dx2y2 Ryd( 3d) 0.00086 1.76778 898 C 45 dx2y2 Ryd( 4d) 0.00053 3.47705 899 C 45 dz2 Ryd( 3d) 0.00050 1.39804 900 C 45 dz2 Ryd( 4d) 0.00011 3.09470 901 C 45 f(0) Ryd( 4f) 0.00020 3.49997 902 C 45 f(C1) Ryd( 4f) 0.00012 3.27312 903 C 45 f(S1) Ryd( 4f) 0.00008 3.58670 904 C 45 f(C2) Ryd( 4f) 0.00013 3.70472 905 C 45 f(S2) Ryd( 4f) 0.00007 3.70242 906 C 45 f(C3) Ryd( 4f) 0.00007 3.97709 907 C 45 f(S3) Ryd( 4f) 0.00006 3.78402 908 H 46 S Val( 1S) 0.78186 0.05465 909 H 46 S Ryd( 2S) 0.00036 1.13008 910 H 46 S Ryd( 3S) 0.00019 1.70960 911 H 46 px Ryd( 2p) 0.00013 2.64191 912 H 46 py Ryd( 2p) 0.00031 2.92515 913 H 46 pz Ryd( 2p) 0.00012 2.41951 914 H 47 S Val( 1S) 0.78248 0.05373 915 H 47 S Ryd( 2S) 0.00036 1.14161 916 H 47 S Ryd( 3S) 0.00019 1.70079 917 H 47 px Ryd( 2p) 0.00014 2.65004 918 H 47 py Ryd( 2p) 0.00035 2.95323 919 H 47 pz Ryd( 2p) 0.00008 2.38029 920 H 48 S Val( 1S) 0.78254 0.05360 921 H 48 S Ryd( 2S) 0.00030 1.02390 922 H 48 S Ryd( 3S) 0.00020 1.75990 923 H 48 px Ryd( 2p) 0.00030 2.77317 924 H 48 py Ryd( 2p) 0.00005 2.77243 925 H 48 pz Ryd( 2p) 0.00017 2.44943 926 H 49 S Val( 1S) 1.20238 -0.15064 927 H 49 S Ryd( 2S) 0.00146 0.75412 928 H 49 S Ryd( 3S) 0.00013 2.23480 929 H 49 px Ryd( 2p) 0.00019 2.04665 930 H 49 py Ryd( 2p) 0.00010 2.05848 931 H 49 pz Ryd( 2p) 0.00247 2.54222 932 H 50 S Val( 1S) 0.78701 0.04405 933 H 50 S Ryd( 2S) 0.00052 1.18838 934 H 50 S Ryd( 3S) 0.00010 1.38658 935 H 50 px Ryd( 2p) 0.00015 2.50220 936 H 50 py Ryd( 2p) 0.00031 2.89958 937 H 50 pz Ryd( 2p) 0.00014 2.49137 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on Si 9 WARNING: Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom Si 9 Population inversion found on atom C 12 Population inversion found on atom C 14 Population inversion found on atom C 17 Population inversion found on atom H 24 Population inversion found on atom H 34 Population inversion found on atom H 35 Population inversion found on atom C 39 Population inversion found on atom C 40 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.63670 9.99771 3.28550 0.08008 13.36330 C 2 -0.36490 1.99904 4.33415 0.03170 6.36490 C 3 -0.20046 1.99912 4.18143 0.01991 6.20046 C 4 -0.20004 1.99911 4.17998 0.02096 6.20004 C 5 -0.21377 1.99922 4.19598 0.01857 6.21377 C 6 -0.20577 1.99922 4.18749 0.01905 6.20577 C 7 -0.20772 1.99922 4.18976 0.01874 6.20772 O 8 -1.16404 1.99979 7.14538 0.01887 9.16404 Si 9 1.73196 9.99706 2.23050 0.04047 12.26804 H 10 -0.19509 0.00000 1.18993 0.00516 1.19509 C 11 -0.76110 1.99945 4.73431 0.02734 6.76110 C 12 -0.74231 1.99945 4.72117 0.02169 6.74231 C 13 -0.53017 1.99914 4.49729 0.03374 6.53017 C 14 -0.18767 1.99920 4.16945 0.01903 6.18767 C 15 -0.18195 1.99918 4.16138 0.02139 6.18195 C 16 -0.22211 1.99921 4.20373 0.01917 6.22211 C 17 -0.21349 1.99921 4.19470 0.01957 6.21349 C 18 -0.19734 1.99922 4.17927 0.01885 6.19734 H 19 0.21308 0.00000 0.78567 0.00126 0.78692 H 20 0.21870 0.00000 0.77921 0.00209 0.78130 H 21 0.21638 0.00000 0.78251 0.00111 0.78362 H 22 0.21812 0.00000 0.78072 0.00116 0.78188 H 23 0.21569 0.00000 0.78328 0.00103 0.78431 H 24 0.23368 0.00000 0.76515 0.00117 0.76632 H 25 0.24155 0.00000 0.75745 0.00101 0.75845 C 26 -0.40037 1.99948 4.38754 0.01335 6.40037 C 27 -0.41054 1.99948 4.39689 0.01417 6.41054 H 28 0.21661 0.00000 0.78239 0.00099 0.78339 H 29 0.21445 0.00000 0.78358 0.00197 0.78555 H 30 0.21936 0.00000 0.77851 0.00212 0.78064 H 31 0.20901 0.00000 0.78962 0.00138 0.79099 H 32 0.19497 0.00000 0.80355 0.00148 0.80503 H 33 0.19999 0.00000 0.79849 0.00152 0.80001 H 34 0.20717 0.00000 0.79154 0.00129 0.79283 H 35 0.22723 0.00000 0.77178 0.00099 0.77277 H 36 0.21695 0.00000 0.78196 0.00109 0.78305 H 37 0.21838 0.00000 0.78053 0.00109 0.78162 C 38 -0.51397 1.99912 4.48218 0.03267 6.51397 C 39 -0.19275 1.99919 4.17456 0.01901 6.19275 C 40 -0.19087 1.99918 4.17219 0.01949 6.19087 C 41 -0.21461 1.99922 4.19683 0.01856 6.21461 H 42 0.21555 0.00000 0.78299 0.00147 0.78445 C 43 -0.21549 1.99922 4.19769 0.01859 6.21549 H 44 0.21049 0.00000 0.78743 0.00208 0.78951 C 45 -0.20441 1.99922 4.18653 0.01866 6.20441 H 46 0.21703 0.00000 0.78186 0.00110 0.78297 H 47 0.21641 0.00000 0.78248 0.00111 0.78359 H 48 0.21644 0.00000 0.78254 0.00102 0.78356 H 49 -0.20673 0.00000 1.20238 0.00435 1.20673 H 50 0.21177 0.00000 0.78701 0.00122 0.78823 ======================================================================= * Total * 0.00000 65.97767 127.37846 0.64387 194.00000 Natural Population -------------------------------------------------------- Core 65.97767 ( 99.9662% of 66) Valence 127.37846 ( 99.5144% of 128) Natural Minimal Basis 193.35613 ( 99.6681% of 194) Natural Rydberg Basis 0.64387 ( 0.3319% of 194) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.98)3p( 2.31)3d( 0.06)4p( 0.01) C 2 [core]2S( 1.01)2p( 3.32)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.96)2p( 3.22)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.22)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 6 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.21)3p( 0.01) O 8 [core]2S( 1.72)2p( 5.43)3S( 0.01)3d( 0.01) Si 9 [core]3S( 0.75)3p( 1.48)4d( 0.02)5p( 0.01) H 10 1S( 1.19) C 11 [core]2S( 1.15)2p( 3.59)3S( 0.01)3p( 0.01)3d( 0.01) C 12 [core]2S( 1.14)2p( 3.59)3p( 0.01)3d( 0.01) C 13 [core]2S( 1.04)2p( 3.45)3S( 0.01)3p( 0.01)3d( 0.01) C 14 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 15 [core]2S( 0.97)2p( 3.19)3p( 0.01) C 16 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 17 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 18 [core]2S( 0.98)2p( 3.20)3p( 0.01) H 19 1S( 0.79) H 20 1S( 0.78) H 21 1S( 0.78) H 22 1S( 0.78) H 23 1S( 0.78) H 24 1S( 0.77) H 25 1S( 0.76) C 26 [core]2S( 1.04)2p( 3.34)3d( 0.01) C 27 [core]2S( 1.04)2p( 3.35)3p( 0.01)3d( 0.01) H 28 1S( 0.78) H 29 1S( 0.78) H 30 1S( 0.78) H 31 1S( 0.79) H 32 1S( 0.80) H 33 1S( 0.80) H 34 1S( 0.79) H 35 1S( 0.77) H 36 1S( 0.78) H 37 1S( 0.78) C 38 [core]2S( 1.04)2p( 3.44)3S( 0.01)3p( 0.01)3d( 0.01) C 39 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 40 [core]2S( 0.96)2p( 3.21)3p( 0.01) C 41 [core]2S( 0.98)2p( 3.22)3p( 0.01) H 42 1S( 0.78) C 43 [core]2S( 0.98)2p( 3.22)3p( 0.01) H 44 1S( 0.79) C 45 [core]2S( 0.98)2p( 3.21)3p( 0.01) H 46 1S( 0.78) H 47 1S( 0.78) H 48 1S( 0.78) H 49 1S( 1.20) H 50 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 183.10897 10.89103 33 54 0 10 13 15 0.45 2(2) 1.90 183.10897 10.89103 33 54 0 10 13 15 0.45 3(1) 1.80 183.26442 10.73558 33 53 0 11 10 14 0.45 4(2) 1.80 183.26442 10.73558 33 53 0 11 10 14 0.45 5(1) 1.70 182.99064 11.00936 33 52 0 12 9 15 0.57 6(2) 1.70 182.99064 11.00936 33 52 0 12 9 15 0.57 7(1) 1.60 188.75595 5.24405 33 60 0 4 0 14 0.65 8(2) 1.60 188.75595 5.24405 33 60 0 4 0 14 0.65 9(1) 1.50 188.75595 5.24405 33 60 0 4 0 14 0.65 10(2) 1.50 188.75595 5.24405 33 60 0 4 0 14 0.65 11(1) 1.60 188.75595 5.24405 33 60 0 4 0 14 0.65 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on Si 9 -------------------------------------------------------- Core 65.97774 ( 99.966% of 66) Valence Lewis 122.77821 ( 95.920% of 128) ================== ============================ Total Lewis 188.75595 ( 97.297% of 194) ----------------------------------------------------- Valence non-Lewis 4.78258 ( 2.465% of 194) Rydberg non-Lewis 0.46147 ( 0.238% of 194) ================== ============================ Total non-Lewis 5.24405 ( 2.703% of 194) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94396) BD ( 1) P 1 - C 2 ( 36.05%) 0.6004* P 1 s( 19.25%)p 4.10( 78.93%)d 0.09( 1.81%) f 0.00( 0.02%) 0.0000 0.0004 0.4384 -0.0176 0.0025 0.0001 0.7439 0.0023 0.0059 0.0004 -0.0001 -0.3665 -0.0191 0.0028 -0.0023 0.0000 0.3176 0.0185 0.0012 0.0019 -0.0891 0.0032 0.0821 -0.0012 0.0338 0.0025 0.0253 -0.0051 -0.0401 0.0029 0.0026 0.0012 0.0061 0.0027 -0.0093 -0.0034 0.0027 ( 63.95%) 0.7997* C 2 s( 28.83%)p 2.46( 71.02%)d 0.00( 0.14%) f 0.00( 0.01%) -0.0002 0.5365 0.0130 -0.0178 0.0001 -0.6550 -0.0279 0.0068 0.4613 0.0223 -0.0055 -0.2585 -0.0128 0.0038 -0.0260 0.0003 0.0180 0.0007 -0.0068 -0.0015 0.0160 -0.0013 -0.0093 -0.0032 0.0016 0.0002 -0.0004 -0.0020 0.0040 0.0016 0.0089 2. (1.86960) BD ( 1) P 1 - H 10 ( 40.92%) 0.6397* P 1 s( 29.29%)p 2.26( 66.11%)d 0.15( 4.50%) f 0.00( 0.11%) 0.0000 -0.0008 0.5411 0.0110 -0.0043 0.0000 -0.6081 0.0233 0.0057 0.0023 0.0001 -0.5050 0.0383 0.0015 0.0031 0.0001 0.1803 -0.0399 -0.0074 -0.0035 0.1000 -0.0019 -0.1274 0.0054 -0.1327 0.0013 0.0020 0.0009 0.0326 -0.0066 -0.0126 -0.0091 -0.0104 -0.0051 0.0217 0.0091 -0.0114 ( 59.08%) 0.7687* H 10 s( 99.89%)p 0.00( 0.11%) 0.9993 -0.0137 0.0002 0.0183 0.0163 -0.0228 3. (1.90534) BD ( 1) P 1 - C 11 ( 33.94%) 0.5826* P 1 s( 32.68%)p 1.95( 63.57%)d 0.11( 3.73%) f 0.00( 0.02%) 0.0000 -0.0004 0.5710 0.0269 -0.0010 0.0001 0.1409 0.0062 0.0031 0.0014 0.0002 0.2637 0.0062 -0.0070 0.0017 0.0002 -0.7386 -0.0249 -0.0020 -0.0020 0.0870 -0.0019 -0.1161 0.0024 -0.1238 -0.0014 -0.0017 0.0004 0.0298 -0.0047 -0.0081 -0.0024 -0.0023 -0.0040 0.0065 0.0049 -0.0071 ( 66.06%) 0.8128* C 11 s( 24.75%)p 3.03( 75.03%)d 0.01( 0.22%) f 0.00( 0.00%) 0.0002 0.4970 0.0142 -0.0178 0.0002 -0.3873 0.0068 0.0074 -0.5431 0.0020 0.0106 0.5519 -0.0206 -0.0120 0.0128 0.0017 -0.0332 0.0030 -0.0293 0.0001 -0.0040 -0.0001 0.0045 0.0019 -0.0021 -0.0016 -0.0032 0.0005 0.0023 0.0024 -0.0004 4. (1.94222) BD ( 1) P 1 - C 12 ( 36.93%) 0.6077* P 1 s( 17.19%)p 4.70( 80.75%)d 0.12( 2.04%) f 0.00( 0.02%) 0.0000 0.0002 0.4142 -0.0196 0.0017 -0.0001 -0.1283 -0.0269 -0.0049 -0.0011 0.0000 0.7225 -0.0088 0.0067 -0.0001 -0.0001 0.5172 0.0246 0.0057 0.0022 -0.0671 -0.0010 0.0449 -0.0016 0.1115 0.0005 -0.0332 0.0039 -0.0193 0.0039 0.0034 0.0047 0.0024 0.0020 -0.0100 -0.0026 0.0023 ( 63.07%) 0.7942* C 12 s( 24.47%)p 3.08( 75.30%)d 0.01( 0.22%) f 0.00( 0.00%) 0.0001 0.4941 0.0203 -0.0129 0.0003 0.2451 -0.0123 -0.0004 -0.7043 0.0037 0.0154 -0.4427 0.0215 0.0073 -0.0165 0.0007 -0.0125 0.0017 0.0338 -0.0009 -0.0250 0.0010 -0.0048 0.0003 0.0033 0.0009 -0.0011 0.0037 -0.0002 -0.0029 0.0013 5. (1.97802) BD ( 1) C 2 - C 3 ( 50.41%) 0.7100* C 2 s( 35.57%)p 1.81( 64.26%)d 0.00( 0.15%) f 0.00( 0.02%) 0.0001 -0.5961 0.0161 -0.0120 -0.0001 -0.0878 -0.0051 0.0019 0.1281 0.0018 0.0007 -0.7861 0.0218 0.0019 0.0084 -0.0032 -0.0138 -0.0045 0.0186 0.0035 -0.0030 0.0024 -0.0266 -0.0129 -0.0103 -0.0004 0.0029 -0.0015 0.0055 0.0015 0.0007 ( 49.59%) 0.7042* C 3 s( 36.07%)p 1.77( 63.86%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 -0.6006 -0.0029 0.0017 0.0006 0.1376 0.0144 -0.0006 -0.1503 -0.0132 0.0001 0.7723 0.0135 -0.0070 0.0046 0.0008 -0.0015 -0.0038 0.0047 0.0041 -0.0017 0.0004 -0.0193 -0.0134 0.0051 0.0027 -0.0040 0.0003 -0.0036 -0.0002 0.0002 6. (1.97742) BD ( 1) C 2 - C 4 ( 50.50%) 0.7107* C 2 s( 35.48%)p 1.81( 64.37%)d 0.00( 0.14%) f 0.00( 0.01%) -0.0001 0.5953 -0.0164 0.0069 -0.0001 0.4962 -0.0091 0.0001 -0.2987 0.0061 0.0019 -0.5547 0.0229 0.0003 -0.0229 -0.0036 -0.0174 -0.0126 0.0160 0.0075 0.0081 0.0028 -0.0005 -0.0004 -0.0032 0.0052 -0.0020 -0.0032 0.0073 -0.0013 -0.0063 ( 49.50%) 0.7035* C 4 s( 35.95%)p 1.78( 63.97%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0000 0.5996 0.0025 0.0009 0.0003 -0.4993 -0.0170 0.0023 0.3561 0.0127 -0.0007 0.5129 -0.0008 -0.0021 -0.0118 -0.0058 -0.0140 -0.0100 0.0088 0.0068 0.0065 0.0017 0.0077 0.0023 -0.0003 -0.0017 0.0006 0.0023 -0.0066 0.0018 0.0047 7. (1.66572) BD ( 2) C 2 - C 4 ( 52.41%) 0.7239* C 2 s( 0.03%)p99.99( 99.93%)d 0.78( 0.02%) f 0.80( 0.02%) 0.0002 0.0075 0.0045 0.0142 0.0005 0.5607 -0.0047 0.0083 0.8248 -0.0050 0.0099 0.0660 0.0015 -0.0011 -0.0046 0.0048 -0.0016 -0.0024 -0.0016 -0.0034 0.0023 0.0117 0.0026 -0.0012 0.0011 0.0058 0.0073 0.0008 -0.0004 0.0111 -0.0034 ( 47.59%) 0.6899* C 4 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0001 -0.0036 -0.0030 0.0064 0.0011 0.6038 -0.0034 0.0098 0.7956 -0.0016 0.0138 0.0395 0.0009 0.0001 -0.0005 -0.0015 0.0070 0.0060 0.0103 0.0075 0.0009 -0.0060 -0.0003 0.0006 0.0009 0.0045 0.0058 -0.0008 -0.0014 0.0110 -0.0038 8. (1.98088) BD ( 1) C 3 - C 5 ( 50.19%) 0.7084* C 3 s( 35.85%)p 1.78( 64.00%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5987 0.0125 0.0019 0.0006 0.6187 0.0041 -0.0037 -0.4275 -0.0059 0.0037 0.2711 0.0281 0.0030 -0.0264 -0.0073 0.0035 0.0067 -0.0020 -0.0045 0.0106 0.0026 -0.0192 -0.0045 -0.0004 0.0005 -0.0010 0.0018 -0.0071 -0.0025 -0.0079 ( 49.81%) 0.7058* C 5 s( 35.94%)p 1.78( 63.94%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5995 0.0046 0.0011 -0.0005 -0.6191 -0.0254 0.0064 0.4542 0.0167 -0.0024 -0.2202 0.0173 0.0042 -0.0217 -0.0072 0.0178 0.0019 -0.0140 -0.0007 0.0072 0.0024 -0.0014 -0.0064 0.0006 0.0015 -0.0010 -0.0010 0.0039 0.0032 0.0091 9. (1.66194) BD ( 2) C 3 - C 5 ( 49.33%) 0.7024* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 -0.0070 0.0008 -0.0003 0.0005 0.5547 -0.0076 0.0133 0.8293 -0.0132 0.0186 0.0570 -0.0022 0.0024 0.0040 0.0050 0.0000 -0.0014 -0.0067 -0.0003 0.0087 0.0108 -0.0029 -0.0006 0.0018 0.0060 0.0080 0.0025 -0.0013 0.0103 -0.0031 ( 50.67%) 0.7118* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0024 0.0010 0.0007 0.0006 0.5792 -0.0097 0.0100 0.8134 -0.0132 0.0140 0.0432 -0.0003 -0.0007 -0.0004 -0.0024 -0.0064 -0.0043 -0.0098 -0.0046 -0.0067 -0.0067 -0.0002 -0.0007 0.0003 0.0040 0.0066 -0.0008 -0.0009 0.0117 -0.0035 10. (1.97770) BD ( 1) C 3 - H 29 ( 60.88%) 0.7803* C 3 s( 28.01%)p 2.57( 71.91%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0004 -0.5291 0.0128 0.0005 -0.0001 0.5372 -0.0137 -0.0075 -0.3246 0.0108 0.0045 -0.5699 0.0071 0.0085 0.0122 0.0016 0.0167 0.0084 -0.0091 -0.0053 -0.0057 -0.0020 -0.0031 -0.0006 0.0001 0.0042 -0.0019 -0.0035 0.0056 -0.0009 -0.0062 ( 39.12%) 0.6254* H 29 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0015 -0.0016 -0.0111 0.0058 0.0109 11. (1.98073) BD ( 1) C 4 - C 6 ( 50.15%) 0.7081* C 4 s( 35.75%)p 1.79( 64.12%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5978 0.0072 0.0116 0.0000 0.6086 0.0184 -0.0044 -0.4701 -0.0129 0.0012 0.2211 -0.0210 -0.0014 -0.0223 -0.0075 0.0179 0.0039 -0.0144 -0.0029 0.0046 0.0020 -0.0017 -0.0073 -0.0005 -0.0022 0.0013 0.0006 -0.0031 -0.0039 -0.0083 ( 49.85%) 0.7061* C 6 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5994 0.0049 -0.0024 -0.0005 -0.5947 -0.0109 0.0084 0.4615 0.0095 -0.0049 -0.2675 -0.0321 0.0011 -0.0279 -0.0055 0.0051 0.0059 -0.0043 -0.0045 0.0073 0.0016 -0.0110 -0.0042 0.0030 -0.0009 0.0006 -0.0010 0.0052 0.0034 0.0070 12. (1.97741) BD ( 1) C 4 - H 30 ( 61.10%) 0.7817* C 4 s( 28.22%)p 2.54( 71.70%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0004 -0.5311 0.0074 0.0115 0.0002 0.1180 -0.0077 0.0005 -0.1332 0.0072 0.0014 0.8276 -0.0142 -0.0115 0.0052 -0.0033 -0.0052 -0.0024 0.0057 0.0024 -0.0020 0.0013 -0.0215 -0.0093 0.0084 0.0024 -0.0032 0.0007 -0.0037 -0.0007 -0.0022 ( 38.90%) 0.6237* H 30 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0002 -0.0016 -0.0025 0.0027 -0.0166 13. (1.98300) BD ( 1) C 5 - C 7 ( 50.06%) 0.7076* C 5 s( 35.58%)p 1.81( 64.27%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5964 0.0069 0.0008 -0.0002 0.5124 0.0275 -0.0018 -0.3357 -0.0209 0.0039 -0.5160 0.0042 0.0023 -0.0101 -0.0044 -0.0248 -0.0050 0.0159 0.0040 0.0035 0.0021 0.0176 -0.0029 0.0004 0.0024 -0.0014 -0.0029 0.0076 -0.0014 -0.0076 ( 49.94%) 0.7067* C 7 s( 35.63%)p 1.80( 64.25%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5969 0.0057 0.0010 -0.0003 -0.4694 -0.0009 0.0048 0.3324 -0.0015 -0.0006 0.5572 0.0357 -0.0035 -0.0210 -0.0031 -0.0170 -0.0090 0.0112 0.0067 0.0071 0.0016 -0.0015 0.0035 0.0021 -0.0054 0.0040 0.0022 -0.0056 0.0014 0.0050 14. (1.97749) BD ( 1) C 5 - H 36 ( 60.85%) 0.7801* C 5 s( 28.43%)p 2.51( 71.49%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5331 -0.0089 -0.0019 0.0007 0.1253 -0.0035 -0.0026 -0.1315 0.0034 0.0004 0.8255 -0.0196 -0.0061 0.0117 -0.0007 0.0046 0.0032 -0.0051 -0.0025 -0.0046 0.0003 0.0195 0.0072 0.0085 0.0008 -0.0019 0.0030 -0.0093 -0.0015 -0.0024 ( 39.15%) 0.6257* H 36 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0008 0.0010 -0.0028 0.0033 -0.0215 15. (1.98303) BD ( 1) C 6 - C 7 ( 49.99%) 0.7070* C 6 s( 35.57%)p 1.81( 64.27%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.5964 0.0072 0.0009 -0.0002 0.1436 0.0237 0.0003 -0.1369 -0.0187 0.0018 0.7760 0.0160 -0.0036 0.0004 0.0003 -0.0008 0.0051 -0.0013 -0.0042 -0.0004 0.0001 0.0370 0.0059 0.0082 0.0038 -0.0041 0.0016 -0.0063 -0.0008 -0.0019 ( 50.01%) 0.7072* C 7 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5981 0.0053 0.0004 -0.0003 -0.1024 0.0169 0.0023 0.1036 -0.0119 0.0010 -0.7865 -0.0292 0.0056 -0.0083 0.0014 0.0133 0.0018 -0.0114 -0.0020 0.0016 -0.0001 0.0215 0.0122 -0.0094 -0.0001 0.0016 -0.0011 0.0032 0.0007 0.0017 16. (1.65899) BD ( 2) C 6 - C 7 ( 49.97%) 0.7069* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0001 -0.0012 -0.0002 0.0006 0.0004 0.6034 -0.0109 0.0090 0.7963 -0.0131 0.0122 0.0297 -0.0015 0.0015 0.0002 -0.0013 0.0068 0.0057 0.0092 0.0082 -0.0074 -0.0019 0.0016 -0.0002 0.0009 0.0049 0.0064 0.0018 -0.0008 0.0106 -0.0045 ( 50.03%) 0.7073* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 -0.0003 0.0002 0.0010 0.0005 0.5984 -0.0112 0.0081 0.8000 -0.0154 0.0133 0.0273 -0.0004 0.0003 -0.0021 -0.0018 -0.0031 -0.0057 -0.0062 -0.0064 -0.0113 -0.0058 -0.0016 -0.0005 0.0010 0.0055 0.0076 -0.0007 -0.0009 0.0100 -0.0031 17. (1.97710) BD ( 1) C 6 - H 37 ( 60.91%) 0.7805* C 6 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5332 -0.0095 0.0014 0.0008 0.5093 -0.0141 -0.0032 -0.3640 0.0086 0.0014 -0.5677 0.0133 0.0025 0.0019 -0.0044 -0.0190 -0.0063 0.0138 0.0050 0.0003 0.0014 0.0013 -0.0001 -0.0045 0.0029 -0.0014 -0.0025 0.0074 -0.0034 -0.0091 ( 39.09%) 0.6252* H 37 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0008 0.0010 -0.0128 0.0093 0.0150 18. (1.97772) BD ( 1) C 7 - H 28 ( 60.82%) 0.7798* C 7 s( 28.54%)p 2.50( 71.38%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5342 -0.0086 -0.0014 0.0006 0.6398 -0.0153 -0.0049 -0.4872 0.0112 0.0019 0.2582 -0.0064 -0.0015 -0.0090 -0.0071 0.0111 0.0044 -0.0075 -0.0032 0.0021 0.0020 -0.0173 -0.0043 0.0016 0.0016 -0.0019 0.0006 -0.0039 -0.0043 -0.0117 ( 39.18%) 0.6260* H 28 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0005 0.0011 -0.0163 0.0125 -0.0065 19. (1.95677) BD ( 1)Si 9 - C 13 ( 26.99%) 0.5195*Si 9 s( 29.85%)p 2.34( 69.70%)d 0.01( 0.39%) f 0.00( 0.06%) 0.0000 0.0002 0.5463 0.0059 -0.0023 0.0003 0.5440 -0.0051 0.0026 0.0038 -0.0004 -0.5765 -0.0040 0.0036 -0.0045 0.0000 0.2619 -0.0087 0.0033 -0.0007 -0.0419 0.0057 0.0152 -0.0070 -0.0249 -0.0025 -0.0160 -0.0009 -0.0302 0.0037 0.0002 -0.0037 -0.0115 0.0116 0.0122 0.0097 0.0095 ( 73.01%) 0.8544* C 13 s( 30.94%)p 2.22( 68.84%)d 0.01( 0.20%) f 0.00( 0.01%) -0.0002 0.5555 0.0288 -0.0082 -0.0001 -0.5252 -0.0316 0.0050 0.6022 0.0328 -0.0055 -0.2184 -0.0100 0.0015 -0.0349 0.0040 0.0125 0.0007 -0.0164 -0.0011 -0.0101 0.0010 -0.0158 -0.0030 0.0013 0.0005 -0.0006 0.0006 0.0044 0.0099 0.0053 20. (1.95898) BD ( 1)Si 9 - C 38 ( 27.05%) 0.5201*Si 9 s( 30.12%)p 2.31( 69.43%)d 0.01( 0.40%) f 0.00( 0.06%) 0.0000 0.0003 0.5487 -0.0023 0.0056 -0.0004 -0.6591 -0.0042 -0.0030 -0.0044 0.0001 0.1203 -0.0046 0.0019 0.0008 0.0001 0.4951 -0.0094 0.0070 0.0010 -0.0026 -0.0026 -0.0504 0.0018 0.0018 -0.0093 0.0369 0.0011 -0.0005 0.0015 0.0003 0.0004 -0.0044 -0.0221 -0.0061 -0.0018 -0.0063 ( 72.95%) 0.8541* C 38 s( 31.06%)p 2.21( 68.71%)d 0.01( 0.21%) f 0.00( 0.01%) -0.0002 0.5565 0.0290 -0.0048 0.0000 0.6774 0.0391 -0.0096 -0.0548 -0.0032 0.0001 -0.4723 -0.0226 0.0047 -0.0042 0.0008 -0.0380 0.0047 0.0019 0.0011 0.0255 0.0009 0.0008 0.0020 0.0072 0.0041 0.0009 -0.0081 0.0011 0.0027 -0.0011 21. (1.96887) BD ( 1)Si 9 - H 49 ( 39.46%) 0.6282*Si 9 s( 27.34%)p 2.63( 71.93%)d 0.02( 0.66%) f 0.00( 0.07%) 0.0000 -0.0009 0.5228 -0.0093 -0.0002 -0.0001 -0.1972 0.0012 -0.0032 0.0012 -0.0001 -0.0686 0.0079 -0.0035 0.0028 0.0000 -0.8219 -0.0055 0.0084 0.0043 0.0032 -0.0069 0.0345 0.0000 0.0221 0.0109 0.0037 -0.0001 0.0689 0.0047 -0.0037 -0.0027 0.0069 0.0078 -0.0010 -0.0227 -0.0031 ( 60.54%) 0.7781* H 49 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0037 0.0001 0.0101 0.0064 0.0421 22. (1.98748) BD ( 1) C 11 - C 26 ( 49.70%) 0.7050* C 11 s( 27.36%)p 2.65( 72.50%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5225 -0.0244 -0.0017 -0.0002 -0.3866 -0.0015 0.0048 0.7581 0.0200 -0.0026 0.0046 -0.0139 -0.0091 -0.0258 -0.0069 -0.0081 0.0010 0.0092 -0.0005 -0.0119 -0.0081 -0.0135 -0.0069 -0.0045 0.0003 -0.0054 0.0007 -0.0011 0.0064 0.0002 ( 50.30%) 0.7092* C 26 s( 27.93%)p 2.58( 72.01%)d 0.00( 0.06%) f 0.00( 0.00%) 0.0001 0.5283 0.0123 -0.0030 0.0000 0.3864 0.0117 0.0035 -0.7497 -0.0025 0.0086 -0.0898 -0.0195 -0.0066 -0.0140 -0.0047 -0.0005 0.0002 -0.0062 0.0036 -0.0138 -0.0021 -0.0088 -0.0050 0.0016 -0.0006 0.0016 -0.0016 -0.0030 -0.0040 0.0010 23. (1.97827) BD ( 1) C 11 - H 34 ( 60.36%) 0.7769* C 11 s( 22.86%)p 3.37( 76.98%)d 0.01( 0.14%) f 0.00( 0.01%) -0.0001 0.4780 0.0013 0.0103 0.0003 0.8350 0.0131 0.0101 0.0955 -0.0050 0.0066 0.2511 -0.0059 -0.0008 0.0085 0.0019 0.0271 0.0023 0.0079 -0.0016 0.0188 0.0111 -0.0074 -0.0048 -0.0040 -0.0024 -0.0036 0.0028 0.0016 0.0065 0.0002 ( 39.64%) 0.6296* H 34 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0022 0.0001 -0.0178 -0.0015 -0.0056 24. (1.98412) BD ( 1) C 11 - H 35 ( 61.37%) 0.7834* C 11 s( 25.02%)p 2.99( 74.86%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0001 -0.4999 0.0140 -0.0089 0.0002 0.0085 0.0006 -0.0030 0.3443 0.0005 -0.0004 0.7936 0.0020 0.0125 -0.0029 -0.0015 -0.0069 0.0018 -0.0174 -0.0070 0.0027 -0.0002 -0.0247 -0.0097 0.0048 0.0009 0.0060 -0.0037 -0.0027 -0.0017 -0.0004 ( 38.63%) 0.6215* H 35 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0013 0.0000 -0.0002 -0.0074 -0.0163 25. (1.97388) BD ( 1) C 12 - H 24 ( 61.59%) 0.7848* C 12 s( 22.17%)p 3.50( 77.66%)d 0.01( 0.16%) f 0.00( 0.01%) 0.0001 -0.4708 0.0005 -0.0084 -0.0002 0.8806 0.0054 0.0077 -0.0296 -0.0008 -0.0063 0.0106 -0.0077 -0.0043 -0.0065 0.0015 -0.0161 0.0033 -0.0033 -0.0013 -0.0308 -0.0083 0.0157 0.0037 -0.0023 -0.0047 0.0013 -0.0018 -0.0002 0.0051 0.0006 ( 38.41%) 0.6197* H 24 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0019 -0.0003 -0.0179 -0.0030 0.0007 26. (1.97689) BD ( 1) C 12 - H 25 ( 61.96%) 0.7872* C 12 s( 23.97%)p 3.17( 75.90%)d 0.01( 0.12%) f 0.00( 0.01%) -0.0002 0.4895 -0.0099 0.0070 0.0000 0.2489 -0.0006 -0.0013 -0.0924 0.0047 0.0047 0.8296 0.0006 0.0110 -0.0102 -0.0008 0.0205 0.0026 -0.0085 -0.0005 0.0047 0.0014 0.0229 0.0093 0.0052 0.0054 -0.0032 0.0001 0.0007 -0.0027 -0.0001 ( 38.04%) 0.6167* H 25 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0012 0.0003 -0.0025 0.0035 -0.0181 27. (1.98982) BD ( 1) C 12 - C 27 ( 50.60%) 0.7113* C 12 s( 29.38%)p 2.40( 70.48%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5415 -0.0223 -0.0037 -0.0003 0.3165 0.0054 -0.0031 0.7005 0.0234 0.0024 -0.3365 0.0033 0.0084 0.0176 0.0043 -0.0173 -0.0007 -0.0225 -0.0053 -0.0112 -0.0057 0.0018 -0.0046 0.0051 0.0040 0.0002 0.0038 -0.0039 -0.0059 -0.0006 ( 49.40%) 0.7029* C 27 s( 27.39%)p 2.65( 72.54%)d 0.00( 0.07%) f 0.00( 0.00%) 0.0001 0.5231 0.0153 -0.0013 0.0000 -0.3186 -0.0101 -0.0027 -0.6759 0.0001 0.0094 0.4079 0.0198 0.0020 0.0121 0.0035 -0.0073 -0.0010 -0.0100 -0.0067 -0.0160 -0.0014 -0.0066 -0.0027 -0.0027 0.0012 -0.0004 0.0001 0.0006 0.0044 0.0026 28. (1.97884) BD ( 1) C 13 - C 14 ( 50.34%) 0.7095* C 13 s( 34.44%)p 1.90( 65.39%)d 0.00( 0.16%) f 0.00( 0.01%) -0.0001 0.5862 -0.0260 0.0080 0.0002 0.3690 -0.0076 -0.0004 -0.4282 0.0117 0.0019 -0.5777 0.0236 0.0022 -0.0247 -0.0061 -0.0182 -0.0112 0.0158 0.0137 -0.0027 -0.0009 0.0027 0.0007 -0.0034 0.0045 -0.0055 0.0015 0.0072 -0.0044 -0.0033 ( 49.66%) 0.7047* C 14 s( 36.44%)p 1.74( 63.49%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.6036 0.0050 -0.0031 -0.0007 -0.3843 -0.0201 0.0034 0.4486 0.0190 -0.0053 0.5340 0.0019 -0.0030 -0.0103 -0.0068 -0.0076 -0.0082 0.0090 0.0102 -0.0021 -0.0006 0.0111 0.0013 -0.0006 -0.0014 0.0020 -0.0004 -0.0075 0.0025 0.0020 29. (1.67203) BD ( 2) C 13 - C 14 ( 52.85%) 0.7270* C 13 s( 0.03%)p99.99( 99.92%)d 0.78( 0.02%) f 0.74( 0.02%) -0.0001 -0.0136 0.0011 -0.0113 -0.0003 0.7510 -0.0083 0.0113 0.6590 -0.0068 0.0092 -0.0226 0.0024 -0.0008 0.0004 -0.0016 -0.0027 -0.0025 -0.0012 -0.0016 -0.0020 0.0147 -0.0023 0.0003 -0.0008 0.0069 0.0068 0.0016 0.0012 0.0064 -0.0098 ( 47.15%) 0.6867* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 -0.0023 -0.0032 0.0009 -0.0005 0.7385 -0.0036 0.0089 0.6730 -0.0064 0.0100 -0.0311 0.0011 -0.0005 0.0000 0.0009 0.0078 0.0074 0.0046 0.0078 -0.0001 -0.0044 -0.0016 0.0006 -0.0012 0.0054 0.0047 -0.0006 0.0011 0.0075 -0.0090 30. (1.97765) BD ( 1) C 13 - C 15 ( 50.63%) 0.7116* C 13 s( 34.49%)p 1.89( 65.35%)d 0.00( 0.14%) f 0.00( 0.02%) -0.0001 0.5868 -0.0248 0.0006 0.0000 0.1472 0.0019 -0.0015 -0.1284 -0.0028 -0.0001 0.7838 -0.0315 -0.0021 -0.0133 0.0018 0.0168 0.0075 -0.0107 -0.0081 -0.0010 0.0007 0.0217 0.0159 0.0105 0.0021 -0.0008 -0.0003 -0.0056 -0.0019 -0.0018 ( 49.37%) 0.7026* C 15 s( 36.07%)p 1.77( 63.86%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.6006 0.0061 0.0026 0.0004 -0.1816 -0.0141 -0.0006 0.1579 0.0133 0.0000 -0.7617 -0.0125 0.0007 -0.0046 0.0001 0.0039 0.0051 -0.0029 -0.0043 -0.0009 0.0003 0.0179 0.0131 -0.0043 -0.0041 0.0033 -0.0003 0.0055 0.0003 0.0007 31. (1.98295) BD ( 1) C 14 - C 16 ( 49.95%) 0.7067* C 14 s( 35.62%)p 1.80( 64.24%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5967 0.0092 0.0022 0.0001 0.5297 0.0172 -0.0042 -0.5706 -0.0181 0.0033 0.1876 -0.0190 -0.0029 -0.0224 -0.0084 0.0168 0.0018 -0.0177 -0.0020 -0.0009 -0.0006 -0.0066 -0.0069 -0.0015 -0.0017 0.0018 0.0001 -0.0025 -0.0081 -0.0066 ( 50.05%) 0.7075* C 16 s( 35.92%)p 1.78( 63.95%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5993 0.0051 0.0015 -0.0003 -0.5297 -0.0112 0.0043 0.5507 0.0106 -0.0064 -0.2332 -0.0317 0.0013 -0.0287 -0.0085 0.0021 0.0048 -0.0022 -0.0049 -0.0019 -0.0005 -0.0121 -0.0045 0.0028 -0.0001 0.0000 -0.0002 0.0048 0.0064 0.0056 32. (1.97729) BD ( 1) C 14 - H 19 ( 60.74%) 0.7793* C 14 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5279 0.0117 -0.0007 -0.0006 0.1567 -0.0051 -0.0030 -0.1356 0.0052 0.0013 0.8228 -0.0209 -0.0017 -0.0041 -0.0034 -0.0089 -0.0029 0.0089 0.0023 -0.0007 -0.0003 -0.0154 -0.0109 0.0083 0.0025 -0.0008 -0.0005 -0.0090 -0.0019 -0.0018 ( 39.26%) 0.6266* H 19 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0012 -0.0042 0.0035 -0.0207 33. (1.98269) BD ( 1) C 15 - C 17 ( 49.82%) 0.7059* C 15 s( 35.72%)p 1.80( 64.15%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5975 0.0061 0.0111 0.0000 0.5250 0.0066 -0.0001 -0.5589 -0.0051 0.0028 0.2293 0.0298 -0.0008 -0.0283 -0.0088 0.0024 0.0049 -0.0019 -0.0054 -0.0020 0.0000 -0.0129 -0.0068 -0.0027 0.0006 -0.0002 0.0002 -0.0055 -0.0059 -0.0058 ( 50.18%) 0.7084* C 17 s( 36.25%)p 1.75( 63.63%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6021 0.0055 -0.0027 -0.0006 -0.5397 -0.0195 0.0044 0.5563 0.0217 -0.0069 -0.1850 0.0191 0.0037 -0.0245 -0.0074 0.0139 0.0018 -0.0134 -0.0025 -0.0007 -0.0006 -0.0042 -0.0066 0.0000 0.0020 -0.0024 -0.0002 0.0027 0.0065 0.0061 34. (1.65259) BD ( 2) C 15 - C 17 ( 49.08%) 0.7006* C 15 s( 0.03%)p99.99( 99.93%)d 1.14( 0.03%) f 0.67( 0.02%) 0.0000 0.0006 0.0077 -0.0142 -0.0008 0.7348 -0.0110 0.0112 0.6765 -0.0121 0.0100 -0.0345 0.0012 0.0001 0.0010 -0.0017 -0.0062 -0.0008 -0.0041 -0.0003 0.0099 0.0112 0.0034 -0.0014 -0.0005 0.0062 0.0062 0.0013 0.0002 0.0064 -0.0075 ( 50.92%) 0.7136* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 0.0024 -0.0016 0.0004 -0.0008 0.7247 -0.0091 0.0100 0.6873 -0.0108 0.0106 -0.0398 0.0009 -0.0007 -0.0018 0.0000 -0.0092 -0.0031 -0.0088 -0.0042 -0.0081 -0.0063 0.0015 0.0001 -0.0003 0.0057 0.0047 -0.0004 0.0011 0.0082 -0.0095 35. (1.97847) BD ( 1) C 15 - H 20 ( 61.11%) 0.7817* C 15 s( 28.15%)p 2.55( 71.77%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0004 -0.5304 0.0090 0.0127 0.0004 0.3871 -0.0103 -0.0041 -0.4506 0.0115 0.0030 -0.6036 0.0079 0.0085 0.0134 0.0013 0.0112 0.0076 -0.0134 -0.0086 0.0016 0.0006 -0.0091 -0.0022 -0.0001 0.0032 -0.0042 0.0008 0.0061 -0.0049 -0.0034 ( 38.89%) 0.6236* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0004 -0.0017 -0.0075 0.0092 0.0123 36. (1.98326) BD ( 1) C 16 - C 18 ( 50.04%) 0.7074* C 16 s( 35.58%)p 1.81( 64.28%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5965 0.0069 0.0009 -0.0001 0.1797 0.0220 -0.0028 -0.1493 -0.0223 0.0006 0.7661 0.0158 -0.0046 -0.0006 -0.0004 0.0031 0.0057 0.0004 -0.0052 0.0005 0.0000 0.0340 0.0085 0.0067 0.0048 -0.0035 -0.0003 -0.0066 -0.0012 -0.0011 ( 49.96%) 0.7068* C 18 s( 35.71%)p 1.80( 64.16%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5976 0.0062 0.0012 -0.0003 -0.1451 0.0129 -0.0005 0.1078 -0.0147 -0.0019 -0.7795 -0.0293 0.0055 -0.0085 0.0014 0.0157 0.0025 -0.0136 -0.0017 0.0007 -0.0002 0.0220 0.0112 -0.0099 -0.0023 0.0002 0.0002 0.0035 0.0013 0.0013 37. (1.65996) BD ( 2) C 16 - C 18 ( 50.82%) 0.7129* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0014 -0.0002 -0.0009 -0.0004 0.7288 -0.0137 0.0130 0.6828 -0.0130 0.0111 -0.0390 0.0014 -0.0022 -0.0004 0.0008 0.0084 0.0077 0.0075 0.0066 -0.0068 -0.0019 -0.0021 0.0000 -0.0012 0.0060 0.0058 0.0017 0.0014 0.0071 -0.0090 ( 49.18%) 0.7013* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0012 0.0004 -0.0013 -0.0004 0.7269 -0.0131 0.0122 0.6848 -0.0123 0.0093 -0.0397 0.0009 0.0000 -0.0009 0.0004 -0.0043 -0.0064 -0.0044 -0.0060 -0.0117 -0.0065 0.0015 0.0006 -0.0008 0.0065 0.0060 -0.0011 0.0011 0.0063 -0.0084 38. (1.97737) BD ( 1) C 16 - H 21 ( 60.82%) 0.7799* C 16 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5332 -0.0094 -0.0024 0.0005 0.3924 -0.0096 -0.0026 -0.4540 0.0113 0.0046 -0.5951 0.0140 0.0036 0.0020 -0.0038 -0.0167 -0.0057 0.0180 0.0065 -0.0007 -0.0006 0.0005 0.0017 -0.0051 0.0014 -0.0029 0.0013 0.0077 -0.0072 -0.0054 ( 39.18%) 0.6259* H 21 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0012 -0.0100 0.0116 0.0154 39. (1.98292) BD ( 1) C 17 - C 18 ( 49.93%) 0.7066* C 17 s( 35.29%)p 1.83( 64.54%)d 0.00( 0.16%) f 0.00( 0.02%) 0.0000 0.5940 0.0071 0.0013 -0.0002 0.3890 0.0236 -0.0027 -0.4439 -0.0238 0.0011 -0.5440 0.0033 0.0029 -0.0091 -0.0042 -0.0198 -0.0052 0.0241 0.0051 -0.0017 -0.0007 0.0207 -0.0018 0.0000 0.0025 -0.0031 0.0009 0.0086 -0.0064 -0.0045 ( 50.07%) 0.7076* C 18 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5982 0.0046 0.0005 -0.0004 -0.3601 0.0024 0.0006 0.4149 -0.0001 -0.0046 0.5814 0.0353 -0.0041 -0.0196 -0.0033 -0.0126 -0.0077 0.0147 0.0086 -0.0015 -0.0010 0.0003 0.0044 0.0024 -0.0044 0.0049 -0.0009 -0.0055 0.0038 0.0028 40. (1.97668) BD ( 1) C 17 - H 22 ( 60.91%) 0.7804* C 17 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5328 -0.0099 0.0012 0.0008 0.1727 -0.0045 0.0001 -0.1367 0.0057 0.0006 0.8162 -0.0203 -0.0030 0.0114 0.0001 0.0050 0.0047 -0.0047 -0.0037 0.0013 0.0001 0.0192 0.0078 0.0087 0.0025 -0.0006 -0.0004 -0.0096 -0.0024 -0.0024 ( 39.09%) 0.6252* H 22 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 -0.0042 0.0027 -0.0211 41. (1.97792) BD ( 1) C 18 - H 23 ( 60.78%) 0.7796* C 18 s( 28.45%)p 2.51( 71.47%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5333 -0.0085 -0.0017 0.0007 0.5651 -0.0134 -0.0022 -0.5879 0.0147 0.0041 0.2217 -0.0050 -0.0015 -0.0096 -0.0076 0.0081 0.0030 -0.0099 -0.0032 -0.0003 -0.0002 -0.0177 -0.0049 0.0014 0.0019 -0.0013 0.0005 -0.0033 -0.0096 -0.0083 ( 39.22%) 0.6263* H 23 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0005 0.0012 -0.0145 0.0150 -0.0057 42. (1.98480) BD ( 1) C 26 - C 27 ( 49.52%) 0.7037* C 26 s( 26.17%)p 2.82( 73.74%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0002 0.5115 0.0082 -0.0019 0.0001 -0.0683 -0.0017 0.0021 0.2262 0.0209 0.0066 0.8252 0.0055 -0.0078 -0.0006 0.0005 -0.0033 -0.0004 0.0039 0.0041 -0.0027 0.0018 0.0282 0.0054 0.0062 -0.0003 0.0002 -0.0005 -0.0019 -0.0029 0.0003 ( 50.48%) 0.7105* C 27 s( 26.87%)p 2.72( 73.04%)d 0.00( 0.08%) f 0.00( 0.00%) 0.0002 0.5183 0.0084 -0.0037 0.0002 0.0521 0.0014 -0.0030 -0.1320 0.0174 0.0090 -0.8425 -0.0105 0.0051 0.0001 -0.0008 -0.0024 -0.0006 0.0135 0.0021 -0.0063 0.0027 0.0218 0.0067 -0.0036 0.0015 -0.0043 0.0013 0.0005 0.0033 0.0017 43. (1.98144) BD ( 1) C 26 - H 31 ( 60.59%) 0.7784* C 26 s( 23.58%)p 3.23( 76.28%)d 0.01( 0.14%) f 0.00( 0.00%) -0.0002 0.4855 -0.0038 0.0059 -0.0002 0.4372 -0.0099 0.0032 0.6190 -0.0121 0.0037 -0.4338 0.0054 -0.0017 0.0284 -0.0004 -0.0106 -0.0026 -0.0194 -0.0033 -0.0002 -0.0028 -0.0090 0.0006 0.0028 0.0011 0.0006 0.0003 -0.0038 -0.0038 -0.0003 ( 39.41%) 0.6278* H 31 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0003 -0.0085 -0.0151 0.0109 44. (1.97933) BD ( 1) C 26 - H 32 ( 59.91%) 0.7740* C 26 s( 22.30%)p 3.48( 77.55%)d 0.01( 0.15%) f 0.00( 0.00%) 0.0001 -0.4720 0.0140 0.0015 -0.0002 0.8081 -0.0073 0.0044 0.0430 -0.0049 -0.0017 0.3471 0.0053 0.0018 -0.0139 0.0028 -0.0153 -0.0051 -0.0008 -0.0001 -0.0297 -0.0012 0.0119 0.0002 -0.0037 -0.0004 -0.0008 0.0022 0.0008 0.0033 0.0002 ( 40.09%) 0.6331* H 32 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0029 -0.0002 -0.0179 -0.0004 -0.0097 45. (1.98067) BD ( 1) C 27 - H 33 ( 60.13%) 0.7755* C 27 s( 22.37%)p 3.46( 77.48%)d 0.01( 0.14%) f 0.00( 0.00%) -0.0001 0.4727 -0.0157 -0.0001 0.0001 0.8041 -0.0082 0.0052 0.1745 0.0060 0.0018 0.3126 0.0000 0.0017 -0.0009 0.0046 0.0186 0.0039 0.0047 0.0005 0.0289 0.0016 -0.0143 -0.0004 -0.0033 -0.0005 -0.0018 0.0021 0.0012 0.0033 0.0023 ( 39.87%) 0.6314* H 33 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0025 0.0002 -0.0187 -0.0059 -0.0072 46. (1.98049) BD ( 1) C 27 - H 50 ( 60.63%) 0.7787* C 27 s( 23.36%)p 3.27( 76.49%)d 0.01( 0.14%) f 0.00( 0.00%) -0.0002 0.4833 -0.0049 0.0050 -0.0002 -0.4975 0.0105 -0.0030 0.7020 -0.0102 0.0032 0.1561 -0.0019 0.0004 -0.0303 -0.0026 -0.0011 -0.0020 0.0083 0.0019 0.0006 -0.0036 -0.0192 -0.0023 -0.0017 0.0006 -0.0019 0.0007 -0.0014 0.0051 0.0010 ( 39.37%) 0.6274* H 50 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0002 0.0098 -0.0181 -0.0043 47. (1.97814) BD ( 1) C 38 - C 39 ( 50.42%) 0.7101* C 38 s( 34.42%)p 1.90( 65.38%)d 0.01( 0.18%) f 0.00( 0.02%) -0.0001 0.5861 -0.0256 0.0032 0.0000 -0.3129 0.0009 -0.0034 -0.6732 0.0268 0.0035 0.3193 -0.0055 0.0022 0.0225 0.0118 -0.0209 -0.0037 -0.0191 -0.0114 -0.0079 -0.0059 -0.0088 -0.0031 -0.0090 -0.0005 0.0035 -0.0038 0.0088 0.0059 0.0046 ( 49.58%) 0.7041* C 39 s( 36.22%)p 1.76( 63.72%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 0.6018 0.0059 0.0045 -0.0003 0.3441 0.0191 -0.0022 0.6380 0.0073 0.0001 -0.3333 -0.0130 -0.0008 0.0073 0.0076 -0.0046 -0.0044 -0.0082 -0.0084 -0.0084 -0.0075 -0.0049 -0.0051 0.0051 0.0012 -0.0016 0.0018 -0.0074 -0.0035 0.0005 48. (1.66459) BD ( 2) C 38 - C 39 ( 52.29%) 0.7231* C 38 s( 0.02%)p99.99( 99.93%)d 1.35( 0.03%) f 1.33( 0.02%) 0.0001 0.0123 0.0053 0.0025 -0.0002 0.5668 -0.0062 0.0091 0.1324 -0.0016 0.0020 0.8125 -0.0132 0.0127 -0.0018 -0.0049 0.0001 -0.0049 -0.0004 -0.0045 0.0014 -0.0059 -0.0015 0.0118 -0.0023 -0.0126 -0.0026 -0.0073 -0.0039 -0.0012 -0.0022 ( 47.71%) 0.6907* C 39 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0007 -0.0030 0.0000 -0.0001 0.5520 -0.0022 0.0084 0.1329 -0.0034 0.0022 0.8227 -0.0067 0.0148 0.0054 0.0058 -0.0025 -0.0003 0.0087 0.0082 -0.0034 0.0002 0.0020 -0.0048 -0.0017 -0.0116 -0.0037 -0.0057 -0.0025 -0.0013 -0.0006 49. (1.97840) BD ( 1) C 38 - C 40 ( 50.42%) 0.7101* C 38 s( 34.38%)p 1.90( 65.42%)d 0.01( 0.17%) f 0.00( 0.02%) 0.0000 0.5858 -0.0251 0.0018 0.0000 -0.3438 0.0026 -0.0035 0.7228 -0.0271 -0.0039 0.1132 0.0003 0.0021 -0.0279 -0.0131 -0.0148 -0.0001 0.0083 0.0070 -0.0087 -0.0077 -0.0163 -0.0075 -0.0038 0.0029 -0.0088 0.0017 -0.0053 0.0090 -0.0039 ( 49.58%) 0.7041* C 40 s( 36.19%)p 1.76( 63.75%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 0.6015 0.0054 0.0044 -0.0003 0.3731 0.0194 -0.0025 -0.6919 -0.0096 0.0004 -0.1380 -0.0103 -0.0005 -0.0095 -0.0092 -0.0029 -0.0020 0.0018 0.0028 -0.0091 -0.0082 -0.0078 -0.0080 0.0022 -0.0022 0.0047 -0.0001 0.0053 -0.0058 -0.0010 50. (1.98314) BD ( 1) C 39 - C 41 ( 49.96%) 0.7068* C 39 s( 35.69%)p 1.80( 64.17%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5973 0.0115 0.0016 0.0003 -0.6662 -0.0128 0.0043 0.0285 -0.0229 -0.0025 0.4429 0.0126 -0.0017 -0.0130 0.0003 -0.0224 -0.0086 0.0093 0.0002 0.0200 0.0073 -0.0022 0.0005 -0.0073 -0.0029 -0.0001 0.0070 0.0019 -0.0020 0.0003 ( 50.04%) 0.7074* C 41 s( 35.96%)p 1.78( 63.91%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5997 0.0050 0.0020 -0.0004 0.6665 0.0198 -0.0067 -0.0742 -0.0275 -0.0003 -0.4337 -0.0087 0.0043 0.0052 -0.0033 -0.0275 -0.0054 -0.0047 0.0025 0.0158 0.0058 -0.0029 -0.0001 0.0072 0.0022 0.0004 -0.0071 0.0011 0.0016 -0.0023 51. (1.97905) BD ( 1) C 39 - H 42 ( 60.91%) 0.7805* C 39 s( 28.05%)p 2.56( 71.87%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0003 -0.5294 0.0143 0.0060 0.0000 -0.3619 0.0098 0.0058 0.7568 -0.0138 -0.0121 0.1201 -0.0050 -0.0020 0.0164 0.0066 0.0051 -0.0022 -0.0052 -0.0026 0.0119 0.0053 0.0113 0.0037 -0.0027 0.0019 -0.0057 0.0012 -0.0040 0.0060 -0.0019 ( 39.09%) 0.6252* H 42 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0007 -0.0015 0.0072 -0.0148 -0.0019 52. (1.98304) BD ( 1) C 40 - C 43 ( 49.95%) 0.7068* C 40 s( 35.82%)p 1.79( 64.04%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5983 0.0114 0.0022 0.0003 -0.6670 -0.0140 0.0042 0.0726 0.0249 0.0023 0.4352 0.0058 -0.0020 0.0078 -0.0022 -0.0255 -0.0081 -0.0044 0.0018 0.0214 0.0069 0.0014 0.0000 -0.0066 -0.0018 -0.0017 0.0074 -0.0030 -0.0012 0.0020 ( 50.05%) 0.7074* C 43 s( 36.02%)p 1.77( 63.85%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6001 0.0052 0.0020 -0.0004 0.6655 0.0189 -0.0065 -0.0256 0.0245 0.0013 -0.4401 -0.0166 0.0039 -0.0116 0.0021 -0.0253 -0.0061 0.0059 -0.0009 0.0149 0.0061 -0.0057 0.0008 0.0069 0.0024 0.0015 -0.0077 0.0000 0.0016 -0.0002 53. (1.65900) BD ( 2) C 40 - C 43 ( 49.35%) 0.7025* C 40 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0001 -0.0015 0.0007 -0.0002 0.5514 -0.0090 0.0112 0.1332 -0.0029 0.0044 0.8228 -0.0141 0.0178 -0.0051 -0.0030 -0.0025 -0.0037 -0.0057 -0.0017 -0.0017 -0.0044 0.0078 0.0087 -0.0031 -0.0112 -0.0011 -0.0063 -0.0045 -0.0011 -0.0026 ( 50.65%) 0.7117* C 43 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0003 -0.0002 0.0000 0.0001 0.5502 -0.0093 0.0110 0.1330 -0.0028 0.0028 0.8237 -0.0129 0.0156 -0.0051 -0.0006 0.0053 0.0032 -0.0092 -0.0032 0.0057 0.0043 -0.0053 -0.0058 -0.0013 -0.0122 -0.0042 -0.0062 -0.0026 -0.0015 -0.0002 54. (1.97922) BD ( 1) C 40 - H 44 ( 60.70%) 0.7791* C 40 s( 27.95%)p 2.57( 71.97%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0003 0.5285 -0.0139 -0.0065 0.0000 0.3312 -0.0095 -0.0051 0.7047 -0.0122 -0.0116 -0.3360 0.0078 0.0062 0.0131 0.0065 -0.0087 0.0001 -0.0134 -0.0058 -0.0105 -0.0045 -0.0065 -0.0014 0.0058 0.0006 -0.0021 0.0020 -0.0061 -0.0039 -0.0022 ( 39.30%) 0.6269* H 44 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0007 0.0016 -0.0064 -0.0136 0.0066 55. (1.98354) BD ( 1) C 41 - C 45 ( 49.98%) 0.7070* C 41 s( 35.51%)p 1.81( 64.34%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5958 0.0074 0.0015 -0.0001 -0.3700 -0.0283 0.0036 0.6983 0.0085 -0.0036 0.1326 0.0175 -0.0015 -0.0172 -0.0064 -0.0003 -0.0015 0.0022 0.0036 -0.0265 -0.0005 -0.0182 -0.0020 -0.0034 0.0023 -0.0060 0.0015 -0.0063 0.0064 -0.0001 ( 50.02%) 0.7072* C 45 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5976 0.0057 0.0017 -0.0002 0.3296 -0.0085 -0.0018 -0.7216 -0.0328 0.0056 -0.1049 0.0111 0.0002 -0.0219 -0.0067 -0.0105 0.0009 0.0085 0.0021 -0.0081 -0.0071 -0.0136 -0.0048 0.0025 -0.0015 0.0067 -0.0018 0.0027 -0.0059 0.0039 56. (1.65760) BD ( 2) C 41 - C 45 ( 50.33%) 0.7094* C 41 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0001 0.0000 -0.0004 0.0000 0.5505 -0.0103 0.0103 0.1353 -0.0026 0.0024 0.8231 -0.0155 0.0149 0.0076 0.0047 0.0004 -0.0016 0.0105 0.0072 -0.0003 -0.0020 -0.0060 -0.0004 -0.0019 -0.0122 -0.0014 -0.0057 -0.0038 -0.0005 -0.0019 ( 49.67%) 0.7048* C 45 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0004 0.0002 -0.0001 0.0000 0.5511 -0.0104 0.0101 0.1325 -0.0027 0.0027 0.8231 -0.0160 0.0147 -0.0005 -0.0031 0.0056 0.0036 -0.0037 -0.0063 0.0072 0.0043 -0.0101 -0.0044 -0.0029 -0.0105 -0.0037 -0.0071 -0.0031 -0.0026 -0.0012 57. (1.97767) BD ( 1) C 41 - H 46 ( 60.86%) 0.7801* C 41 s( 28.48%)p 2.51( 71.44%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5335 0.0095 0.0035 -0.0005 0.3361 -0.0085 -0.0034 0.6971 -0.0158 -0.0057 -0.3393 0.0084 0.0029 -0.0168 -0.0049 -0.0054 0.0034 0.0130 0.0047 0.0111 0.0026 0.0001 0.0019 0.0079 0.0026 -0.0047 0.0001 -0.0083 -0.0010 -0.0036 ( 39.14%) 0.6256* H 46 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 -0.0084 -0.0182 0.0087 58. (1.98339) BD ( 1) C 43 - C 45 ( 50.01%) 0.7071* C 43 s( 35.46%)p 1.82( 64.39%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5955 0.0071 0.0013 -0.0001 -0.3404 -0.0280 0.0035 -0.6456 -0.0042 0.0032 0.3317 0.0193 -0.0025 0.0141 0.0057 -0.0044 -0.0031 -0.0181 -0.0042 -0.0249 0.0002 -0.0129 0.0001 -0.0066 -0.0014 0.0022 -0.0013 0.0084 0.0036 0.0007 ( 49.99%) 0.7071* C 45 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5972 0.0057 0.0015 -0.0003 0.2997 -0.0101 -0.0016 0.6747 0.0341 -0.0055 -0.3095 0.0012 0.0019 0.0173 0.0060 -0.0158 -0.0008 -0.0166 -0.0061 -0.0061 -0.0064 -0.0071 -0.0027 0.0063 0.0005 -0.0031 0.0025 -0.0046 -0.0039 -0.0044 59. (1.97765) BD ( 1) C 43 - H 47 ( 60.83%) 0.7799* C 43 s( 28.47%)p 2.51( 71.45%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5334 -0.0096 -0.0034 0.0006 -0.3686 0.0091 0.0039 0.7500 -0.0174 -0.0062 0.1252 -0.0034 -0.0013 -0.0156 -0.0060 0.0099 -0.0020 0.0081 0.0022 -0.0130 -0.0031 -0.0056 -0.0038 -0.0031 0.0016 -0.0077 0.0049 -0.0074 0.0043 -0.0023 ( 39.17%) 0.6259* H 47 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 0.0093 -0.0196 -0.0031 60. (1.97824) BD ( 1) C 45 - H 48 ( 60.82%) 0.7799* C 45 s( 28.56%)p 2.50( 71.35%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5344 0.0089 0.0031 -0.0005 0.7044 -0.0162 -0.0058 -0.0529 0.0013 0.0005 -0.4628 0.0107 0.0038 0.0007 0.0008 0.0105 0.0073 -0.0045 -0.0006 -0.0203 -0.0058 -0.0063 0.0003 0.0104 0.0020 0.0022 -0.0072 -0.0002 -0.0020 -0.0014 ( 39.18%) 0.6260* H 48 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0004 -0.0011 -0.0181 0.0014 0.0119 61. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99843) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99977) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99982) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99971) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99904) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99912) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. (1.99922) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (1.99923) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (1.99922) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. (1.99979) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (2.00000) CR ( 1)Si 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. (1.99802) CR ( 2)Si 9 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (1.99971) CR ( 3)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. (1.99959) CR ( 4)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. (1.99975) CR ( 5)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. (1.99945) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. (1.99945) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (1.99914) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. (1.99921) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. (1.99918) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. (1.99922) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. (1.99922) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. (1.99922) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. (1.99948) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. (1.99948) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (1.99912) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. (1.99919) CR ( 1) C 39 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. (1.99919) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. (1.99922) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. (1.99922) CR ( 1) C 43 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. (1.99923) CR ( 1) C 45 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. (1.95351) LP ( 1) O 8 s( 21.26%)p 3.70( 78.65%)d 0.00( 0.09%) f 0.00( 0.00%) 0.0000 0.4601 -0.0297 -0.0018 -0.0003 0.1780 0.0017 0.0009 0.3735 -0.0004 0.0004 -0.7844 0.0029 -0.0028 -0.0018 0.0006 0.0039 0.0001 0.0230 -0.0018 0.0051 -0.0004 -0.0186 0.0014 0.0005 -0.0038 -0.0026 0.0017 -0.0027 -0.0016 0.0008 95. (1.88715) LP ( 2) O 8 s( 2.12%)p46.07( 97.79%)d 0.04( 0.08%) f 0.00( 0.01%) 0.0000 0.1455 -0.0075 -0.0004 -0.0001 -0.7940 0.0047 -0.0017 0.5632 -0.0087 0.0001 0.1736 -0.0013 0.0005 0.0151 -0.0010 -0.0179 0.0008 0.0108 0.0001 0.0073 -0.0015 0.0093 -0.0005 0.0009 0.0011 0.0016 -0.0054 0.0012 -0.0022 -0.0079 96. (1.70475) LP ( 3) O 8 s( 32.10%)p 2.11( 67.81%)d 0.00( 0.08%) f 0.00( 0.01%) -0.0004 0.5664 0.0157 -0.0019 0.0001 -0.4166 -0.0092 0.0008 -0.7033 -0.0133 0.0054 -0.0980 0.0017 -0.0022 0.0174 0.0003 -0.0037 -0.0019 -0.0102 -0.0011 -0.0151 -0.0008 -0.0124 -0.0019 0.0030 0.0027 0.0026 0.0012 -0.0031 0.0056 -0.0010 97. (1.60942) LP ( 4) O 8 s( 44.60%)p 1.24( 55.34%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0003 0.6677 0.0126 0.0033 0.0001 0.4039 0.0000 0.0005 0.2167 0.0048 0.0039 0.5859 -0.0032 -0.0030 0.0036 0.0015 0.0182 0.0034 0.0023 0.0034 0.0002 0.0016 0.0137 0.0015 -0.0033 0.0031 0.0026 -0.0002 0.0055 -0.0004 0.0021 98. (0.30945) LP*( 1)Si 9 s( 12.66%)p 6.81( 86.23%)d 0.08( 1.06%) f 0.00( 0.05%) 0.0000 0.0000 0.3551 0.0212 -0.0067 0.0000 0.4710 0.0044 0.0078 0.0013 0.0000 0.7984 0.0181 0.0109 0.0037 0.0000 0.0428 -0.0149 -0.0182 -0.0009 0.0676 -0.0292 -0.0022 0.0138 0.0011 0.0125 -0.0383 0.0282 -0.0479 0.0159 -0.0161 -0.0065 0.0057 0.0072 -0.0112 -0.0004 -0.0055 99. (0.07872) RY*( 1) P 1 s( 1.73%)p 7.02( 12.15%)d49.20( 85.19%) f 0.54( 0.93%) 0.0000 0.0000 0.1308 -0.0118 0.0080 0.0000 -0.1822 -0.1255 -0.0336 -0.0110 0.0000 -0.1203 -0.0836 0.0048 -0.0120 0.0000 -0.2192 0.0371 0.0151 0.0055 -0.2838 0.0041 0.6254 -0.0291 0.6119 -0.0057 0.0188 -0.0085 -0.0670 -0.0011 0.0445 0.0120 0.0218 0.0148 -0.0722 -0.0224 0.0276 100. (0.01085) RY*( 2) P 1 s( 0.01%)p 1.00( 5.66%)d15.95( 90.32%) f 0.71( 4.01%) 0.0000 0.0000 -0.0002 0.0079 -0.0023 0.0000 0.0504 -0.0890 -0.1495 -0.0305 0.0000 -0.0539 0.1234 0.0531 0.0313 0.0000 -0.0068 -0.0226 0.0190 0.0057 0.0690 -0.0550 -0.3988 0.0049 0.4843 -0.0140 -0.6383 0.0106 0.3055 0.0249 -0.0130 -0.0088 -0.0865 0.1729 -0.0220 0.0381 0.0238 101. (0.00746) RY*( 3) P 1 s( 0.63%)p16.56( 10.38%)d99.99( 85.67%) f 5.29( 3.32%) 0.0000 0.0000 0.0021 0.0790 0.0044 0.0000 0.0135 -0.0153 -0.0323 -0.0065 0.0000 -0.0105 -0.0609 0.0673 0.0063 0.0000 0.0049 0.1703 -0.2541 -0.0179 0.5206 0.1186 -0.1066 0.0107 0.2491 0.0011 -0.0364 -0.0040 -0.6900 -0.1439 0.0523 0.1126 0.0769 0.0430 -0.0613 0.0766 -0.0201 102. (0.00579) RY*( 4) P 1 s( 7.75%)p 6.65( 51.50%)d 5.13( 39.78%) f 0.13( 0.98%) 0.0000 0.0000 -0.0125 0.2780 0.0036 0.0000 0.0606 -0.2163 0.0167 0.0012 0.0000 0.0295 0.1048 -0.0859 0.0055 0.0000 0.0628 -0.6639 0.0160 -0.0007 0.4994 -0.0045 0.2199 -0.0296 0.1008 0.0077 0.1705 0.0096 0.2337 -0.0715 0.0038 -0.0101 0.0125 0.0198 0.0516 0.0110 -0.0799 103. (0.00467) RY*( 5) P 1 s( 5.62%)p 6.49( 36.45%)d10.22( 57.37%) f 0.10( 0.57%) 0.0000 0.0000 -0.0067 0.2321 0.0471 0.0000 -0.0143 -0.2247 0.0511 0.0130 0.0000 0.0002 0.3983 -0.2848 -0.0001 0.0000 -0.0125 -0.2299 -0.1325 0.0257 -0.3264 0.0042 0.1375 0.0311 -0.2950 -0.0308 -0.4585 -0.0481 -0.3831 0.0052 0.0537 0.0095 0.0458 0.0029 0.0202 -0.0057 -0.0138 104. (0.00395) RY*( 6) P 1 s( 0.04%)p99.99( 50.95%)d99.99( 48.49%) f13.01( 0.52%) 0.0000 0.0000 0.0048 0.0173 -0.0088 0.0000 0.0202 -0.0616 0.1853 -0.0172 0.0000 0.0070 0.3368 -0.0585 -0.0150 0.0000 0.0199 0.5562 0.2026 -0.0527 0.4295 -0.0273 0.4056 0.0372 -0.1639 -0.0678 -0.2166 -0.0420 0.2314 -0.0118 0.0044 -0.0426 0.0074 -0.0484 -0.0220 0.0226 0.0003 105. (0.00174) RY*( 7) P 1 s( 4.41%)p19.59( 86.32%)d 1.29( 5.70%) f 0.81( 3.57%) 0.0000 0.0000 -0.0058 0.2094 -0.0131 0.0000 -0.0055 -0.7859 -0.0363 0.0287 0.0000 -0.0175 -0.4245 0.1031 0.0020 0.0000 0.0168 0.2086 -0.0877 -0.0291 -0.0478 -0.0155 -0.0800 -0.0084 -0.1730 -0.0249 0.0053 -0.0284 0.1279 0.0147 0.0699 0.1302 0.0763 0.0026 -0.0856 0.0230 0.0141 106. (0.00107) RY*( 8) P 1 s( 25.50%)p 1.98( 50.60%)d 0.90( 23.02%) f 0.03( 0.88%) 0.0000 0.0000 0.0008 0.5017 -0.0578 0.0000 -0.0052 0.4024 -0.0620 -0.0045 0.0000 0.0108 -0.3765 0.4382 -0.0006 0.0000 0.0155 -0.0586 -0.0512 0.0062 0.0100 -0.0386 0.2492 -0.0063 -0.1911 0.0122 -0.3374 -0.1197 0.0308 0.0259 0.0208 -0.0528 -0.0300 0.0375 0.0190 0.0367 0.0394 107. (0.00077) RY*( 9) P 1 s( 3.94%)p18.97( 74.84%)d 2.72( 10.71%) f 2.66( 10.50%) 0.0000 0.0000 -0.0010 0.1674 -0.1068 0.0000 0.0041 -0.1259 -0.5347 0.0911 0.0000 0.0094 0.4856 0.4340 -0.0465 0.0000 -0.0043 0.1041 0.0307 0.0081 -0.0844 0.0546 0.0182 -0.0154 -0.0507 0.0579 0.2732 0.0988 -0.0490 0.0613 -0.0304 0.0146 -0.1991 0.2162 0.0608 0.1034 0.0555 108. (0.00038) RY*(10) P 1 s( 30.80%)p 0.69( 21.20%)d 0.96( 29.61%) f 0.60( 18.40%) 0.0000 0.0000 0.0030 0.5549 0.0055 0.0000 0.0037 0.0855 0.3031 -0.0073 0.0000 -0.0068 0.1482 -0.0889 0.0048 0.0000 0.0005 0.2221 -0.1816 0.0209 -0.0976 -0.1729 -0.1953 -0.0329 0.2347 -0.0433 0.2121 0.2338 0.0565 0.2400 0.1319 0.0533 -0.0967 -0.1853 0.2009 -0.2082 -0.1907 109. (0.00031) RY*(11) P 1 s( 17.05%)p 3.65( 62.27%)d 0.84( 14.29%) f 0.37( 6.39%) 0.0000 0.0000 0.0020 0.4118 0.0311 0.0000 -0.0060 0.1405 -0.3107 0.0099 0.0000 -0.0036 -0.1259 -0.5242 0.0265 0.0000 0.0123 0.1365 0.4392 -0.0580 -0.0585 0.1932 -0.1075 0.1159 0.0602 -0.0313 0.1182 -0.1830 -0.0074 -0.1582 -0.0372 0.0855 -0.0372 0.0808 -0.1360 0.1694 -0.0081 110. (0.00026) RY*(12) P 1 s( 1.91%)p34.70( 66.37%)d 4.96( 9.49%) f11.62( 22.22%) 0.0000 0.0000 -0.0034 0.1175 0.0729 0.0000 -0.0080 -0.1311 0.5800 -0.0510 0.0000 -0.0043 0.0450 0.2658 0.0307 0.0000 -0.0112 -0.0796 0.4740 -0.0523 -0.0801 -0.0284 -0.1298 0.0893 0.0749 0.0637 0.0786 -0.0182 -0.2142 -0.0294 -0.1678 -0.1320 -0.1162 0.2856 -0.0231 0.1420 0.2466 111. (0.00021) RY*(13) P 1 s( 0.16%)p82.75( 13.56%)d99.32( 16.27%) f99.99( 70.01%) 0.0000 0.0000 -0.0002 0.0113 0.0389 0.0000 -0.0071 0.1109 0.2281 -0.0296 0.0000 0.0053 0.1012 0.0525 0.0062 0.0000 -0.0050 0.0558 -0.2326 0.0024 -0.1332 0.2077 0.0186 0.0237 -0.0160 0.1550 0.0610 -0.0277 0.2118 -0.1652 0.0380 0.3151 0.3631 0.4770 0.0035 0.3048 -0.3835 112. (0.00012) RY*(14) P 1 s( 0.44%)p 9.47( 4.16%)d46.56( 20.43%) f99.99( 74.97%) 0.0000 0.0000 -0.0013 0.0506 0.0427 0.0000 0.0017 0.0278 0.0621 -0.0213 0.0000 0.0000 -0.0276 -0.0596 -0.0276 0.0000 0.0019 0.0103 -0.1766 0.0097 -0.0264 0.0764 0.0767 -0.1365 -0.0320 -0.0213 -0.0649 0.3421 0.0674 -0.2146 -0.6601 0.4098 -0.2872 -0.1446 -0.0663 0.0935 0.1716 113. (0.00011) RY*(15) P 1 s( 1.31%)p23.78( 31.24%)d15.44( 20.28%) f35.92( 47.17%) 0.0000 0.0000 0.0005 0.1031 -0.0500 0.0000 0.0026 0.0084 0.0356 -0.0264 0.0000 0.0094 0.0501 -0.1725 -0.0051 0.0000 0.0058 0.1034 -0.5165 -0.0210 -0.0279 -0.1043 -0.0204 0.1080 0.0564 -0.1208 0.1621 -0.3167 0.1377 -0.1255 -0.2003 -0.4448 0.0374 0.1641 0.0654 0.1678 0.4159 114. (0.00007) RY*(16) P 1 s( 3.11%)p 3.49( 10.84%)d12.25( 38.08%) f15.43( 47.97%) 115. (0.00006) RY*(17) P 1 s( 6.86%)p 1.32( 9.05%)d 5.08( 34.81%) f 7.19( 49.28%) 116. (0.00004) RY*(18) P 1 s( 12.36%)p 0.25( 3.10%)d 1.64( 20.28%) f 5.20( 64.27%) 117. (0.00001) RY*(19) P 1 s( 1.39%)p 5.51( 7.68%)d28.11( 39.18%) f37.13( 51.75%) 118. (0.00001) RY*(20) P 1 s( 6.03%)p 0.78( 4.72%)d11.69( 70.53%) f 3.10( 18.72%) 119. (0.00002) RY*(21) P 1 s( 47.57%)p 0.42( 20.20%)d 0.05( 2.36%) f 0.63( 29.87%) 120. (0.00002) RY*(22) P 1 s( 0.82%)p 3.42( 2.80%)d99.99( 86.75%) f11.73( 9.63%) 121. (0.00002) RY*(23) P 1 s( 0.79%)p 7.18( 5.69%)d19.50( 15.46%) f98.46( 78.06%) 122. (0.00002) RY*(24) P 1 s( 0.69%)p26.72( 18.53%)d35.14( 24.37%) f81.34( 56.41%) 123. (0.00002) RY*(25) P 1 s( 0.04%)p99.99( 5.03%)d99.99( 85.66%) f99.99( 9.27%) 124. (0.00000) RY*(26) P 1 s( 1.33%)p68.28( 91.09%)d 2.31( 3.08%) f 3.37( 4.50%) 125. (0.00000) RY*(27) P 1 s( 7.53%)p11.23( 84.55%)d 0.23( 1.75%) f 0.82( 6.18%) 126. (0.00000) RY*(28) P 1 s( 11.77%)p 5.92( 69.73%)d 0.76( 9.00%) f 0.81( 9.50%) 127. (0.00742) RY*( 1) C 2 s( 1.38%)p68.37( 94.08%)d 3.15( 4.34%) f 0.15( 0.21%) 0.0000 -0.0227 0.0966 0.0625 0.0024 0.0205 -0.6884 -0.0423 -0.0164 0.6369 0.0310 0.0121 -0.2398 -0.0136 -0.0603 -0.0781 -0.0358 0.0925 0.0479 -0.0643 -0.0117 0.0269 0.0701 -0.1077 0.0297 0.0157 -0.0231 -0.0123 0.0060 -0.0009 -0.0144 128. (0.00492) RY*( 2) C 2 s( 61.61%)p 0.50( 30.66%)d 0.12( 7.48%) f 0.00( 0.25%) 0.0000 0.0120 0.7689 0.1576 -0.0035 0.0041 0.3188 -0.0868 -0.0068 0.3385 0.0329 0.0103 0.2851 -0.0176 -0.0769 0.0823 0.0755 -0.0449 0.0762 0.0017 -0.1874 0.0152 -0.0742 0.0877 0.0169 -0.0112 -0.0092 -0.0197 0.0041 0.0104 0.0381 129. (0.00217) RY*( 3) C 2 s( 29.29%)p 1.88( 54.97%)d 0.52( 15.27%) f 0.02( 0.47%) 0.0000 0.0016 0.5333 0.0920 0.0038 0.0108 -0.3834 -0.1109 -0.0128 -0.5885 -0.0531 -0.0046 -0.1998 0.0316 0.0192 -0.0251 0.1071 0.0126 0.0780 -0.0562 0.3133 -0.1634 0.0766 0.0108 0.0279 -0.0105 -0.0469 -0.0013 -0.0004 0.0012 0.0396 130. (0.00172) RY*( 4) C 2 s( 0.86%)p99.99( 95.95%)d 2.96( 2.56%) f 0.72( 0.62%) 0.0000 0.0039 0.0918 -0.0141 -0.0001 0.0128 0.4047 -0.0402 -0.0032 0.0850 0.0812 -0.0248 -0.8824 0.0305 0.0121 -0.0148 0.0061 -0.0759 0.0970 0.0284 -0.0653 0.0298 -0.0253 -0.0582 -0.0105 0.0244 -0.0015 -0.0013 -0.0560 0.0127 0.0473 131. (0.00104) RY*( 5) C 2 s( 33.38%)p 0.06( 2.13%)d 1.91( 63.60%) f 0.03( 0.90%) 0.0000 0.0183 -0.0593 0.5744 -0.0036 -0.0282 0.0818 -0.0501 0.0130 -0.0474 -0.0244 -0.0170 0.0492 -0.0747 0.5165 -0.2042 -0.1502 0.1021 0.1990 -0.0192 -0.1507 0.1019 0.4396 -0.1679 0.0497 0.0486 -0.0464 0.0038 0.0356 0.0267 0.0011 132. (0.00081) RY*( 6) C 2 s( 6.43%)p 0.89( 5.73%)d13.44( 86.38%) f 0.23( 1.47%) 0.0000 -0.0051 0.0726 0.2427 0.0106 0.0048 0.0989 0.1298 -0.0045 0.1697 0.0138 -0.0099 -0.0357 -0.0166 0.1644 -0.0944 -0.0328 0.0931 -0.6076 0.4539 0.4755 -0.1066 -0.0727 0.0057 -0.0394 0.0676 0.0513 0.0369 0.0261 -0.0432 -0.0448 133. (0.00066) RY*( 7) C 2 s( 31.40%)p 0.19( 5.97%)d 1.93( 60.69%) f 0.06( 1.95%) 0.0000 0.0014 -0.1994 0.5231 -0.0234 -0.0024 -0.1311 -0.0898 0.0001 -0.0215 -0.1502 0.0029 -0.0526 -0.0928 0.0573 0.1038 0.3911 -0.1759 0.1514 0.1073 -0.1368 -0.0900 -0.5716 0.1444 -0.1133 -0.0687 0.0131 0.0129 -0.0367 0.0010 -0.0161 134. (0.00060) RY*( 8) C 2 s( 1.20%)p 3.53( 4.25%)d77.71( 93.54%) f 0.83( 1.00%) 0.0000 0.0015 -0.0377 0.1030 -0.0023 -0.0116 0.1142 0.0505 0.0021 0.1369 0.0522 0.0258 0.0684 0.0002 0.0696 0.0737 -0.4577 -0.1210 0.3919 -0.3128 0.5936 0.0048 -0.3116 -0.0037 -0.0226 0.0592 0.0278 -0.0298 0.0303 -0.0442 0.0380 135. (0.00038) RY*( 9) C 2 s( 0.21%)p20.31( 4.20%)d99.99( 93.47%) f10.29( 2.13%) 0.0000 -0.0013 0.0452 -0.0034 -0.0033 0.0018 -0.0295 0.0468 -0.0093 0.0239 -0.0492 -0.0097 -0.0137 -0.1885 0.1639 0.0405 0.1864 -0.6346 -0.3919 -0.4677 0.0533 0.2605 0.0949 -0.1293 -0.0171 0.0290 0.0604 0.1124 0.0468 -0.0180 -0.0365 136. (0.00033) RY*(10) C 2 s( 1.31%)p17.76( 23.21%)d56.09( 73.28%) f 1.69( 2.20%) 0.0000 0.0086 -0.0265 0.1109 0.0003 0.0037 -0.0025 -0.2585 0.0009 -0.0022 -0.0053 -0.0220 -0.0753 0.3988 0.1908 0.1770 -0.1692 0.3256 -0.3718 -0.4646 -0.1446 -0.0705 -0.1159 0.3703 0.0524 -0.0436 0.0480 0.1066 -0.0428 0.0043 0.0434 137. (0.00021) RY*(11) C 2 s( 3.23%)p 3.86( 12.46%)d24.71( 79.89%) f 1.36( 4.41%) 0.0000 0.0100 0.1441 0.1047 -0.0223 -0.0132 -0.1478 0.1586 -0.0010 -0.2362 -0.0245 0.0169 -0.0649 -0.1289 -0.1521 -0.1426 -0.6174 -0.0845 -0.1896 0.0997 -0.4050 0.1652 -0.3397 -0.1205 -0.0379 0.0854 0.0197 0.0525 0.1554 -0.0356 -0.0826 138. (0.00017) RY*(12) C 2 s( 18.99%)p 0.55( 10.53%)d 3.45( 65.45%) f 0.26( 5.02%) 0.0000 -0.0273 -0.1197 0.4181 -0.0075 -0.0113 0.1292 0.0462 -0.0021 -0.0276 0.0013 -0.0142 -0.0546 -0.2871 -0.6744 0.0264 0.0264 0.1587 -0.1087 -0.2695 0.0905 -0.1025 0.2484 0.0909 0.1177 0.0626 -0.0289 -0.0649 0.1027 -0.0366 -0.1243 139. (0.00013) RY*(13) C 2 s( 1.96%)p29.18( 57.25%)d16.44( 32.26%) f 4.35( 8.53%) 0.0000 -0.0108 -0.0855 0.1067 0.0283 -0.0029 0.0560 -0.5101 0.0088 0.0317 -0.3074 0.0104 0.0793 0.4552 -0.2945 -0.1431 -0.1135 -0.2893 -0.0617 0.1166 0.0501 -0.0436 0.0706 -0.3032 -0.0909 0.1506 -0.1706 -0.0032 -0.0989 0.0179 0.1233 140. (0.00008) RY*(14) C 2 s( 2.94%)p17.45( 51.36%)d 9.15( 26.93%) f 6.38( 18.77%) 141. (0.00007) RY*(15) C 2 s( 1.52%)p17.95( 27.34%)d40.58( 61.82%) f 6.12( 9.31%) 142. (0.00005) RY*(16) C 2 s( 1.51%)p23.02( 34.67%)d26.91( 40.52%) f15.47( 23.30%) 143. (0.00005) RY*(17) C 2 s( 0.50%)p78.20( 39.22%)d99.99( 52.59%) f15.34( 7.69%) 144. (0.00003) RY*(18) C 2 s( 2.24%)p 3.44( 7.71%)d19.39( 43.51%) f20.74( 46.54%) 145. (0.00000) RY*(19) C 2 s( 97.12%)p 0.01( 0.99%)d 0.01( 0.92%) f 0.01( 0.97%) 146. (0.00001) RY*(20) C 2 s( 0.23%)p 5.09( 1.19%)d33.24( 7.79%) f99.99( 90.78%) 147. (0.00001) RY*(21) C 2 s( 1.56%)p11.35( 17.74%)d 6.68( 10.43%) f44.98( 70.27%) 148. (0.00001) RY*(22) C 2 s( 0.50%)p13.30( 6.68%)d12.67( 6.36%) f99.99( 86.46%) 149. (0.00000) RY*(23) C 2 s( 0.03%)p76.14( 2.16%)d99.99( 10.35%) f99.99( 87.46%) 150. (0.00001) RY*(24) C 2 s( 0.47%)p15.07( 7.10%)d16.23( 7.65%) f99.99( 84.78%) 151. (0.00001) RY*(25) C 2 s( 0.01%)p 1.00( 0.21%)d 7.57( 1.59%) f99.99( 98.19%) 152. (0.00001) RY*(26) C 2 s( 0.20%)p13.61( 2.67%)d99.99( 50.89%) f99.99( 46.25%) 153. (0.00663) RY*( 1) C 3 s( 1.45%)p58.25( 84.63%)d 9.55( 13.88%) f 0.03( 0.04%) 0.0000 0.0042 0.1195 0.0149 -0.0035 0.0140 0.6856 0.0192 -0.0106 -0.3534 -0.0156 -0.0106 -0.4991 -0.0351 0.0668 -0.0330 0.1517 -0.2439 -0.1114 0.1583 0.0087 0.0158 0.1073 -0.0382 -0.0121 -0.0020 0.0123 -0.0044 0.0051 0.0006 0.0051 154. (0.00207) RY*( 2) C 3 s( 0.49%)p99.99( 86.26%)d26.73( 13.01%) f 0.50( 0.24%) 0.0000 0.0002 0.0518 0.0460 0.0078 0.0109 -0.2039 -0.0851 -0.0034 0.5637 -0.0145 0.0183 -0.6868 -0.1536 -0.1198 -0.0049 0.0142 -0.0324 -0.0957 0.0106 0.1790 -0.0575 -0.2532 0.0759 -0.0252 0.0179 0.0041 -0.0211 0.0056 -0.0107 -0.0296 155. (0.00158) RY*( 3) C 3 s( 3.63%)p21.44( 77.91%)d 4.94( 17.95%) f 0.14( 0.50%) 0.0000 -0.0043 0.1870 -0.0368 -0.0011 -0.0030 0.5590 -0.0726 0.0204 0.5112 -0.1778 -0.0067 0.4098 -0.0076 0.0621 -0.0074 -0.1048 -0.0222 -0.1039 -0.1007 0.3051 -0.2036 -0.0711 0.0601 0.0371 -0.0257 -0.0108 -0.0494 0.0029 -0.0187 -0.0058 156. (0.00106) RY*( 4) C 3 s( 42.07%)p 0.08( 3.51%)d 1.24( 52.27%) f 0.05( 2.15%) 0.0000 0.0081 0.6454 -0.0636 0.0017 0.0055 -0.0908 -0.0129 -0.0019 0.0697 0.0159 0.0109 -0.1463 -0.0001 0.3584 -0.1518 -0.3797 0.1356 0.2074 -0.0796 -0.1684 0.0275 0.2507 -0.2595 0.0034 0.0733 -0.0530 -0.0013 0.0199 0.0233 0.1114 157. (0.00081) RY*( 5) C 3 s( 23.68%)p 0.76( 18.03%)d 2.39( 56.58%) f 0.07( 1.71%) 0.0000 -0.0148 0.4863 -0.0122 -0.0002 -0.0183 0.0133 0.0080 0.0048 -0.3348 0.1050 -0.0159 0.0558 -0.2305 -0.4238 0.2235 -0.1271 0.1550 0.2001 -0.0051 0.1945 -0.0009 -0.3542 0.3044 0.0612 0.0074 0.0474 0.0092 0.0799 -0.0175 -0.0656 158. (0.00033) RY*( 6) C 3 s( 0.60%)p 2.01( 1.21%)d99.99( 97.39%) f 1.32( 0.80%) 0.0000 0.0023 0.0409 0.0654 -0.0086 -0.0071 -0.0543 -0.0102 -0.0071 0.0164 -0.0484 0.0007 0.0708 -0.0366 0.2631 0.0724 0.0777 0.3182 -0.1249 0.5719 0.4300 0.5132 0.0332 -0.0117 -0.0336 0.0367 0.0403 -0.0174 -0.0234 -0.0323 0.0444 159. (0.00028) RY*( 7) C 3 s( 12.54%)p 1.38( 17.26%)d 5.47( 68.57%) f 0.13( 1.64%) 0.0000 0.0068 0.3500 0.0528 -0.0079 -0.0176 -0.2862 -0.0217 0.0094 -0.1772 -0.2076 0.0032 0.1237 0.0030 0.2602 -0.2227 0.5602 -0.2597 -0.1435 -0.0767 0.1876 -0.2235 -0.2573 -0.0964 -0.0049 0.0584 -0.0107 0.0694 -0.0796 -0.0188 0.0359 160. (0.00017) RY*( 8) C 3 s( 9.63%)p 2.53( 24.39%)d 6.44( 62.01%) f 0.41( 3.97%) 0.0000 -0.0003 0.2903 0.1036 -0.0363 -0.0169 0.0680 0.0129 0.0062 0.2203 0.3821 0.0037 0.1769 -0.1141 -0.2107 -0.0011 0.2191 -0.0187 -0.4469 0.1029 -0.5021 0.2439 -0.0616 -0.0400 -0.1245 -0.0261 -0.0315 -0.0085 -0.1123 0.0766 0.0629 161. (0.00016) RY*( 9) C 3 s( 7.00%)p 2.81( 19.68%)d10.04( 70.34%) f 0.43( 2.98%) 0.0000 -0.0120 0.2417 -0.1071 -0.0022 -0.0002 -0.1579 0.2169 -0.0045 0.0641 -0.0201 0.0206 -0.0481 0.3429 -0.3724 0.1629 0.1866 -0.0080 -0.1774 0.0091 0.2454 -0.1370 0.6245 0.0526 0.0085 -0.1320 0.0609 -0.0291 0.0707 -0.0419 -0.0310 162. (0.00013) RY*(10) C 3 s( 1.97%)p24.98( 49.17%)d22.37( 44.04%) f 2.45( 4.82%) 0.0000 0.0052 0.1257 0.0609 0.0123 0.0008 0.0732 0.2016 0.0041 0.1267 -0.3600 0.0066 -0.0777 0.5421 0.0932 0.2504 0.1581 0.0269 0.2333 -0.0193 -0.3153 0.2609 -0.2526 0.2391 0.1199 -0.0608 -0.0504 -0.1311 -0.0802 0.0473 -0.0419 163. (0.00006) RY*(11) C 3 s( 5.64%)p 4.24( 23.91%)d11.59( 65.39%) f 0.90( 5.07%) 164. (0.00005) RY*(12) C 3 s( 34.64%)p 0.64( 22.01%)d 0.52( 18.11%) f 0.73( 25.24%) 165. (0.00006) RY*(13) C 3 s( 18.24%)p 0.61( 11.20%)d 3.58( 65.23%) f 0.29( 5.33%) 166. (0.00002) RY*(14) C 3 s( 0.45%)p12.66( 5.74%)d99.99( 82.19%) f25.65( 11.63%) 167. (0.00003) RY*(15) C 3 s( 6.67%)p 6.53( 43.50%)d 1.30( 8.67%) f 6.17( 41.16%) 168. (0.00003) RY*(16) C 3 s( 8.02%)p 4.88( 39.16%)d 5.80( 46.54%) f 0.78( 6.28%) 169. (0.00000) RY*(17) C 3 s( 1.80%)p 0.59( 1.07%)d53.28( 95.81%) f 0.74( 1.33%) 170. (0.00000) RY*(18) C 3 s( 9.46%)p 0.09( 0.85%)d 9.45( 89.44%) f 0.03( 0.24%) 171. (0.00000) RY*(19) C 3 s( 95.22%)p 0.02( 2.05%)d 0.02( 2.11%) f 0.01( 0.61%) 172. (0.00000) RY*(20) C 3 s( 5.43%)p 1.77( 9.63%)d 0.73( 3.94%) f14.90( 80.99%) 173. (0.00000) RY*(21) C 3 s( 5.24%)p 1.17( 6.11%)d 0.79( 4.12%) f16.13( 84.53%) 174. (0.00000) RY*(22) C 3 s( 3.13%)p 8.00( 24.99%)d 0.97( 3.02%) f22.04( 68.87%) 175. (0.00001) RY*(23) C 3 s( 0.26%)p11.67( 3.02%)d18.83( 4.88%) f99.99( 91.83%) 176. (0.00000) RY*(24) C 3 s( 1.04%)p20.80( 21.64%)d 8.08( 8.41%) f66.20( 68.91%) 177. (0.00000) RY*(25) C 3 s( 0.04%)p41.48( 1.86%)d30.37( 1.36%) f99.99( 96.74%) 178. (0.00000) RY*(26) C 3 s( 1.70%)p 0.87( 1.49%)d 2.62( 4.47%) f54.20( 92.34%) 179. (0.00653) RY*( 1) C 4 s( 2.73%)p31.04( 84.76%)d 4.55( 12.43%) f 0.03( 0.08%) 0.0000 0.0046 0.1618 0.0330 -0.0050 0.0080 0.2220 -0.0180 -0.0075 -0.1790 0.0210 0.0178 0.8741 0.0314 -0.0523 0.1132 -0.1407 0.1086 0.1106 -0.0960 0.0132 -0.0419 -0.0855 0.2156 0.0037 -0.0112 0.0112 0.0096 -0.0025 -0.0007 0.0201 180. (0.00217) RY*( 2) C 4 s( 35.76%)p 1.32( 47.02%)d 0.48( 17.04%) f 0.01( 0.18%) 0.0000 -0.0016 0.5965 -0.0411 -0.0052 0.0073 -0.6214 -0.0803 -0.0051 0.1594 0.1202 -0.0063 0.1850 0.0590 -0.0507 0.0190 0.2853 -0.1055 -0.2339 0.0692 -0.0597 0.0597 0.0867 -0.0282 0.0389 0.0078 -0.0062 0.0021 0.0143 -0.0013 -0.0034 181. (0.00186) RY*( 3) C 4 s( 33.81%)p 1.49( 50.50%)d 0.44( 14.93%) f 0.02( 0.76%) 0.0000 -0.0024 0.5759 -0.0797 0.0108 -0.0121 0.3018 0.1151 0.0125 -0.5824 -0.0114 0.0040 -0.2398 -0.0598 0.2228 -0.0227 -0.1131 0.0166 -0.0141 0.0008 -0.0961 0.0472 0.2472 -0.1153 0.0051 0.0217 -0.0173 -0.0242 0.0722 0.0227 0.0224 182. (0.00158) RY*( 4) C 4 s( 14.50%)p 4.96( 71.97%)d 0.90( 13.07%) f 0.03( 0.47%) 0.0000 0.0000 0.3604 -0.1222 0.0107 0.0006 0.5072 -0.0770 0.0029 0.6707 -0.0780 -0.0010 -0.0195 0.0125 0.0789 -0.0886 0.1423 0.0014 0.1646 0.0154 0.0147 -0.2326 0.1022 -0.0653 0.0093 0.0319 0.0080 0.0187 0.0365 -0.0351 0.0243 183. (0.00095) RY*( 5) C 4 s( 0.29%)p68.08( 19.49%)d99.99( 77.59%) f 9.23( 2.64%) 0.0000 0.0178 0.0264 0.0430 -0.0018 0.0200 -0.3732 0.0969 -0.0170 0.1957 -0.0724 -0.0054 0.0350 -0.0265 0.4474 -0.1676 -0.4380 0.3602 0.3421 -0.2595 -0.1257 0.0012 0.0933 -0.1311 0.0489 -0.0897 0.0625 -0.0452 0.0792 0.0351 0.0501 184. (0.00052) RY*( 6) C 4 s( 45.72%)p 0.26( 11.86%)d 0.90( 41.36%) f 0.02( 1.06%) 0.0000 -0.0005 -0.1343 0.6627 -0.0008 -0.0053 0.1185 -0.2432 0.0042 0.0027 -0.0395 0.0045 0.1298 0.1641 0.3594 -0.0414 0.2523 -0.1235 -0.0624 0.0120 -0.0079 0.2475 0.3464 -0.1359 0.0525 0.0047 -0.0256 0.0370 -0.0304 -0.0051 0.0695 185. (0.00033) RY*( 7) C 4 s( 11.31%)p 0.63( 7.07%)d 7.10( 80.32%) f 0.12( 1.30%) 0.0000 0.0007 0.2495 0.2224 -0.0370 -0.0062 0.0528 0.1570 0.0059 0.0925 -0.0677 -0.0136 -0.1725 -0.0109 -0.1497 0.2172 0.0945 0.0473 0.3213 -0.2239 0.2287 0.6128 -0.3615 0.1025 -0.0068 -0.0149 0.0910 0.0119 0.0325 -0.0557 -0.0130 186. (0.00031) RY*( 8) C 4 s( 26.88%)p 0.83( 22.43%)d 1.84( 49.54%) f 0.04( 1.15%) 0.0000 0.0022 0.2206 0.4683 -0.0288 -0.0104 -0.0570 -0.3271 0.0097 -0.1247 -0.2451 -0.0146 -0.1829 0.0678 -0.0857 -0.1368 -0.0846 0.1180 -0.0055 0.0707 -0.0938 -0.4488 -0.4603 0.1456 -0.0183 -0.0558 0.0617 0.0454 0.0194 -0.0413 0.0088 187. (0.00019) RY*( 9) C 4 s( 1.66%)p33.71( 56.10%)d23.04( 38.34%) f 2.34( 3.90%) 0.0000 0.0046 0.0392 0.1181 -0.0336 -0.0094 0.1939 -0.0004 0.0003 0.1722 0.6785 -0.0020 -0.0929 0.1568 0.0680 0.0288 -0.2453 0.1825 -0.3676 0.0258 -0.2729 0.1479 -0.2121 0.0856 0.0457 -0.0693 0.0594 0.0046 0.0082 0.1679 0.0172 188. (0.00013) RY*(10) C 4 s( 4.64%)p11.83( 54.86%)d 6.17( 28.60%) f 2.57( 11.91%) 0.0000 0.0112 -0.0139 0.2067 0.0578 -0.0047 0.0385 0.5576 0.0015 0.1210 -0.2427 -0.0042 0.1320 -0.3810 0.2377 -0.0046 0.0538 -0.0378 -0.3545 0.1768 -0.1147 -0.0195 -0.2289 -0.0480 -0.0198 0.1234 -0.0166 -0.0325 0.2226 -0.0262 -0.2278 189. (0.00013) RY*(11) C 4 s( 13.88%)p 1.12( 15.56%)d 4.36( 60.55%) f 0.72( 10.01%) 0.0000 -0.0156 0.0919 0.3607 0.0035 0.0061 -0.0330 0.3572 -0.0079 0.1355 -0.0673 -0.0090 -0.0403 0.0471 -0.5295 0.0872 -0.3676 -0.0103 0.0145 0.0910 -0.0853 -0.0713 0.4014 -0.0197 -0.0706 0.0767 -0.0936 0.1533 -0.2007 0.0414 0.1223 190. (0.00007) RY*(12) C 4 s( 1.43%)p10.91( 15.61%)d51.17( 73.21%) f 6.82( 9.75%) 191. (0.00004) RY*(13) C 4 s( 1.02%)p53.26( 54.06%)d32.23( 32.72%) f12.02( 12.20%) 192. (0.00004) RY*(14) C 4 s( 2.14%)p11.74( 25.11%)d32.11( 68.66%) f 1.92( 4.10%) 193. (0.00003) RY*(15) C 4 s( 2.82%)p 2.52( 7.13%)d27.57( 77.84%) f 4.32( 12.21%) 194. (0.00003) RY*(16) C 4 s( 2.75%)p 5.71( 15.67%)d26.17( 71.85%) f 3.55( 9.73%) 195. (0.00000) RY*(17) C 4 s( 94.45%)p 0.01( 0.92%)d 0.05( 4.42%) f 0.00( 0.21%) 196. (0.00000) RY*(18) C 4 s( 0.05%)p11.58( 0.60%)d99.99( 99.02%) f 6.43( 0.33%) 197. (0.00001) RY*(19) C 4 s( 1.21%)p 4.55( 5.51%)d76.27( 92.44%) f 0.69( 0.84%) 198. (0.00000) RY*(20) C 4 s( 0.01%)p 1.00( 0.39%)d12.05( 4.72%) f99.99( 94.88%) 199. (0.00001) RY*(21) C 4 s( 0.62%)p12.43( 7.70%)d12.48( 7.72%) f99.99( 83.96%) 200. (0.00001) RY*(22) C 4 s( 0.30%)p 5.51( 1.68%)d 9.24( 2.82%) f99.99( 95.20%) 201. (0.00001) RY*(23) C 4 s( 1.45%)p 0.52( 0.75%)d 5.50( 7.99%) f61.86( 89.81%) 202. (0.00001) RY*(24) C 4 s( 0.27%)p57.56( 15.52%)d21.67( 5.84%) f99.99( 78.37%) 203. (0.00000) RY*(25) C 4 s( 0.06%)p77.18( 4.87%)d99.99( 6.89%) f99.99( 88.18%) 204. (0.00001) RY*(26) C 4 s( 0.31%)p10.20( 3.15%)d31.79( 9.81%) f99.99( 86.74%) 205. (0.00511) RY*( 1) C 5 s( 2.36%)p35.60( 83.84%)d 5.81( 13.68%) f 0.05( 0.13%) 0.0000 0.0059 0.1503 0.0297 0.0067 -0.0011 -0.0942 0.0202 0.0026 0.1467 0.0065 -0.0245 -0.8962 -0.0612 -0.0169 0.1223 0.0575 0.0489 -0.0382 -0.0465 0.0005 -0.0424 -0.1296 0.3060 0.0177 -0.0245 0.0166 0.0019 -0.0028 -0.0012 0.0078 206. (0.00191) RY*( 2) C 5 s( 0.09%)p99.99( 93.43%)d71.71( 6.26%) f 2.49( 0.22%) 0.0000 -0.0022 -0.0080 0.0282 0.0032 0.0283 -0.7495 -0.2374 -0.0198 0.5147 0.1666 -0.0087 0.1224 0.0852 -0.0234 -0.0027 -0.1419 0.1326 0.0895 -0.0938 -0.0011 0.0191 0.0647 -0.0544 -0.0115 0.0229 -0.0147 0.0045 0.0007 0.0078 0.0349 207. (0.00130) RY*( 3) C 5 s( 0.03%)p99.99( 82.80%)d99.99( 16.48%) f23.42( 0.69%) 0.0000 0.0009 0.0134 -0.0103 0.0029 0.0082 0.5137 -0.1004 0.0110 0.7315 -0.1252 -0.0010 0.0556 -0.0056 0.0198 -0.0449 -0.1908 0.0902 -0.2809 0.1411 -0.1357 -0.0185 -0.0118 -0.0099 -0.0054 0.0117 0.0467 0.0247 0.0069 -0.0607 0.0142 208. (0.00088) RY*( 4) C 5 s( 64.39%)p 0.02( 1.59%)d 0.52( 33.47%) f 0.01( 0.55%) 0.0000 -0.0079 0.7976 -0.0861 0.0154 0.0074 -0.0730 -0.0422 -0.0099 -0.0069 0.0868 0.0052 0.0245 -0.0213 -0.0445 -0.0392 0.2756 -0.1706 -0.2382 0.1815 -0.0753 -0.0062 0.2721 -0.2380 -0.0238 -0.0458 0.0339 -0.0026 -0.0178 0.0053 0.0370 209. (0.00061) RY*( 5) C 5 s( 1.54%)p 6.65( 10.23%)d55.84( 85.93%) f 1.49( 2.30%) 0.0000 -0.0092 0.1111 -0.0453 0.0301 -0.0231 0.1653 0.0206 0.0178 -0.0988 -0.0270 0.0026 -0.2389 0.0778 0.0886 -0.1180 -0.3504 0.4427 0.2206 -0.3167 0.0506 0.0727 0.4556 -0.3930 -0.1261 0.0589 -0.0337 -0.0117 -0.0055 -0.0213 -0.0433 210. (0.00031) RY*( 6) C 5 s( 2.00%)p 1.08( 2.17%)d47.44( 94.99%) f 0.42( 0.84%) 0.0000 0.0002 0.1360 0.0345 -0.0184 0.0060 0.0203 -0.0288 0.0053 0.0330 -0.0942 0.0049 0.0556 -0.0853 0.0947 0.2838 -0.1283 -0.1071 -0.1406 -0.1302 0.4989 0.7332 -0.0909 0.0296 0.0330 0.0218 -0.0255 0.0682 0.0386 -0.0027 0.0075 211. (0.00015) RY*( 7) C 5 s( 9.24%)p 1.85( 17.14%)d 7.40( 68.43%) f 0.56( 5.18%) 0.0000 -0.0043 0.2950 -0.0300 -0.0672 0.0007 0.0061 0.3733 -0.0097 -0.0283 0.0995 0.0250 0.1431 0.0105 -0.6109 0.1386 -0.3368 0.2667 0.0250 0.0158 0.0599 -0.1130 -0.2894 0.0793 0.1171 0.1143 -0.1091 -0.0760 0.0804 0.0133 0.0270 212. (0.00014) RY*( 8) C 5 s( 2.65%)p29.16( 77.16%)d 6.26( 16.56%) f 1.38( 3.64%) 0.0000 0.0044 0.1505 0.0614 -0.0005 0.0140 -0.1822 0.4576 -0.0044 0.1708 -0.5837 -0.0046 0.0778 -0.3909 0.2493 -0.1820 0.0649 -0.0360 0.1829 -0.0944 0.0096 -0.0958 -0.1086 -0.0368 -0.0979 0.1381 -0.0721 -0.0182 -0.0461 -0.0101 -0.0023 213. (0.00012) RY*( 9) C 5 s( 16.11%)p 2.16( 34.85%)d 2.63( 42.33%) f 0.42( 6.72%) 0.0000 0.0088 0.3629 0.1558 -0.0711 -0.0090 0.1447 -0.5390 0.0125 -0.0977 -0.0015 0.0092 0.0998 -0.1311 0.2023 -0.2039 -0.1126 0.0873 0.3089 -0.1844 0.0238 -0.1301 -0.4033 0.1045 0.2230 -0.0481 0.0623 -0.0017 0.1044 0.0157 -0.0088 214. (0.00005) RY*(10) C 5 s( 1.60%)p13.08( 20.97%)d43.60( 69.87%) f 4.71( 7.55%) 215. (0.00005) RY*(11) C 5 s( 23.13%)p 0.38( 8.82%)d 2.64( 61.08%) f 0.30( 6.96%) 216. (0.00003) RY*(12) C 5 s( 10.43%)p 1.39( 14.51%)d 4.22( 44.04%) f 2.98( 31.02%) 217. (0.00003) RY*(13) C 5 s( 41.18%)p 0.17( 6.95%)d 0.95( 39.27%) f 0.31( 12.60%) 218. (0.00002) RY*(14) C 5 s( 7.98%)p 5.81( 46.41%)d 4.57( 36.50%) f 1.14( 9.12%) 219. (0.00000) RY*(15) C 5 s( 0.15%)p47.24( 7.31%)d99.99( 92.14%) f 2.60( 0.40%) 220. (0.00001) RY*(16) C 5 s( 0.27%)p99.99( 45.34%)d99.99( 44.90%) f35.68( 9.49%) 221. (0.00000) RY*(17) C 5 s( 97.10%)p 0.00( 0.48%)d 0.02( 2.05%) f 0.00( 0.37%) 222. (0.00000) RY*(18) C 5 s( 9.88%)p 0.17( 1.69%)d 8.70( 85.99%) f 0.25( 2.44%) 223. (0.00001) RY*(19) C 5 s( 0.56%)p17.84( 9.99%)d99.99( 84.66%) f 8.55( 4.79%) 224. (0.00000) RY*(20) C 5 s( 0.41%)p15.01( 6.12%)d34.53( 14.08%) f99.99( 79.39%) 225. (0.00000) RY*(21) C 5 s( 3.26%)p 3.06( 9.98%)d 6.42( 20.92%) f20.22( 65.85%) 226. (0.00000) RY*(22) C 5 s( 0.55%)p11.19( 6.17%)d25.20( 13.89%) f99.99( 79.39%) 227. (0.00000) RY*(23) C 5 s( 2.24%)p 1.30( 2.92%)d 0.65( 1.46%) f41.73( 93.39%) 228. (0.00000) RY*(24) C 5 s( 1.88%)p 1.50( 2.81%)d 2.96( 5.56%) f47.78( 89.75%) 229. (0.00000) RY*(25) C 5 s( 0.27%)p 9.24( 2.49%)d 8.35( 2.25%) f99.99( 95.00%) 230. (0.00000) RY*(26) C 5 s( 0.77%)p 5.44( 4.19%)d 3.74( 2.89%) f99.99( 92.15%) 231. (0.00535) RY*( 1) C 6 s( 2.27%)p36.77( 83.62%)d 6.15( 13.99%) f 0.05( 0.11%) 0.0000 0.0056 0.1472 0.0322 0.0037 -0.0132 -0.5215 -0.0080 0.0097 0.3895 0.0067 0.0186 0.6395 0.0533 -0.0216 -0.0029 0.1007 -0.2690 -0.0644 0.1930 -0.0071 0.0132 -0.1116 0.0534 -0.0272 0.0147 -0.0097 0.0000 0.0006 0.0036 0.0080 232. (0.00195) RY*( 2) C 6 s( 0.52%)p99.99( 93.67%)d10.83( 5.63%) f 0.35( 0.18%) 0.0000 -0.0031 0.0134 0.0708 -0.0001 0.0167 -0.5044 -0.1377 -0.0150 0.4529 0.1104 0.0276 -0.6293 -0.2208 0.0375 -0.0613 -0.0130 0.0114 0.0088 0.0032 -0.0316 0.0329 0.1711 -0.1393 0.0148 -0.0211 0.0116 -0.0070 0.0213 0.0163 0.0161 233. (0.00128) RY*( 3) C 6 s( 0.09%)p99.99( 82.70%)d99.99( 16.50%) f 7.87( 0.71%) 0.0000 0.0004 0.0280 -0.0077 0.0074 0.0072 0.5736 -0.0646 0.0122 0.6942 -0.0910 -0.0023 0.0584 0.0081 -0.0647 0.0181 0.1016 -0.0412 0.2314 -0.1036 -0.2722 0.0957 0.0242 -0.0202 -0.0068 -0.0146 0.0014 -0.0704 -0.0354 -0.0215 0.0114 234. (0.00096) RY*( 4) C 6 s( 58.23%)p 0.03( 1.88%)d 0.67( 39.16%) f 0.01( 0.73%) 0.0000 -0.0044 0.7627 -0.0192 0.0143 0.0120 -0.0359 -0.0561 -0.0082 -0.0084 0.0853 0.0053 -0.0810 0.0141 -0.2795 0.1603 -0.2824 0.1752 0.1712 -0.1886 0.0496 -0.0715 -0.2673 0.1828 -0.0708 -0.0087 0.0053 0.0087 0.0020 0.0267 0.0374 235. (0.00062) RY*( 5) C 6 s( 5.54%)p 1.78( 9.86%)d14.88( 82.39%) f 0.40( 2.22%) 0.0000 -0.0111 0.2316 0.0185 0.0352 -0.0180 -0.0203 -0.0373 0.0130 -0.0566 -0.0324 -0.0197 0.3016 -0.0257 0.1245 -0.2204 -0.2656 0.2379 0.1982 -0.0859 0.0618 0.0668 0.5481 -0.5266 0.0619 -0.0914 0.0629 0.0224 -0.0695 -0.0196 -0.0172 236. (0.00032) RY*( 6) C 6 s( 1.70%)p 4.33( 7.38%)d53.00( 90.24%) f 0.40( 0.68%) 0.0000 0.0033 0.0503 0.1197 -0.0127 -0.0039 0.0099 -0.2250 -0.0008 -0.0009 -0.1327 0.0017 -0.0276 0.0683 0.2026 0.0938 0.2127 0.3830 0.3086 0.4803 0.3246 0.4481 -0.0792 0.1493 -0.0078 -0.0226 -0.0616 -0.0461 -0.0049 0.0105 -0.0130 237. (0.00018) RY*( 7) C 6 s( 11.36%)p 1.33( 15.14%)d 6.13( 69.64%) f 0.34( 3.85%) 0.0000 -0.0078 0.3124 -0.1219 -0.0332 0.0149 0.0667 0.2541 -0.0190 -0.0487 0.0922 -0.0157 -0.1261 0.2341 -0.3907 0.1191 0.4933 -0.0432 -0.2918 0.1985 -0.0109 0.1720 0.2980 -0.2033 0.1531 0.0475 -0.0658 -0.0002 0.0515 0.0756 -0.0124 238. (0.00015) RY*( 8) C 6 s( 1.97%)p41.41( 81.41%)d 7.14( 14.03%) f 1.32( 2.59%) 0.0000 0.0022 0.1358 -0.0012 0.0350 0.0103 -0.1133 0.1105 0.0003 0.0781 -0.6286 0.0082 -0.1913 0.5925 0.2549 -0.1205 0.0166 -0.0416 -0.0346 -0.1033 0.0348 -0.2108 -0.0181 0.0302 0.0823 -0.0589 0.0469 -0.0465 -0.0495 -0.0710 -0.0621 239. (0.00015) RY*( 9) C 6 s( 14.40%)p 2.49( 35.83%)d 3.18( 45.80%) f 0.28( 3.97%) 0.0000 0.0104 0.3616 0.0854 -0.0764 -0.0018 0.1650 -0.5403 0.0071 -0.1329 0.1135 -0.0156 -0.0120 -0.0908 0.4089 -0.2652 0.2909 -0.1864 -0.2671 -0.0228 -0.1082 -0.1144 -0.0462 -0.0489 -0.0112 0.1686 -0.0773 -0.0563 0.0383 -0.0053 0.0212 240. (0.00008) RY*(10) C 6 s( 0.56%)p50.76( 28.35%)d99.99( 67.94%) f 5.66( 3.16%) 241. (0.00005) RY*(11) C 6 s( 1.21%)p39.66( 47.83%)d40.77( 49.17%) f 1.48( 1.79%) 242. (0.00005) RY*(12) C 6 s( 1.21%)p 5.04( 6.09%)d72.55( 87.60%) f 4.22( 5.10%) 243. (0.00003) RY*(13) C 6 s( 50.82%)p 0.23( 11.54%)d 0.27( 13.61%) f 0.47( 24.02%) 244. (0.00001) RY*(14) C 6 s( 0.09%)p99.99( 10.44%)d99.99( 89.16%) f 3.55( 0.31%) 245. (0.00002) RY*(15) C 6 s( 6.83%)p 8.77( 59.96%)d 2.43( 16.60%) f 2.43( 16.61%) 246. (0.00000) RY*(16) C 6 s( 97.22%)p 0.01( 0.72%)d 0.02( 1.66%) f 0.00( 0.40%) 247. (0.00000) RY*(17) C 6 s( 0.54%)p 2.22( 1.21%)d99.99( 97.79%) f 0.83( 0.45%) 248. (0.00000) RY*(18) C 6 s( 15.57%)p 0.07( 1.06%)d 5.35( 83.31%) f 0.00( 0.05%) 249. (0.00001) RY*(19) C 6 s( 1.37%)p 4.78( 6.54%)d61.03( 83.52%) f 6.26( 8.57%) 250. (0.00000) RY*(20) C 6 s( 16.84%)p 0.15( 2.56%)d 0.64( 10.83%) f 4.14( 69.77%) 251. (0.00001) RY*(21) C 6 s( 3.87%)p 0.53( 2.05%)d 1.74( 6.73%) f22.59( 87.35%) 252. (0.00000) RY*(22) C 6 s( 3.16%)p 1.19( 3.75%)d 1.58( 4.98%) f27.92( 88.11%) 253. (0.00000) RY*(23) C 6 s( 0.39%)p 3.76( 1.49%)d 1.22( 0.48%) f99.99( 97.64%) 254. (0.00000) RY*(24) C 6 s( 3.17%)p 0.52( 1.66%)d 1.25( 3.95%) f28.81( 91.22%) 255. (0.00000) RY*(25) C 6 s( 0.42%)p 0.90( 0.37%)d 5.82( 2.43%) f99.99( 96.78%) 256. (0.00000) RY*(26) C 6 s( 0.71%)p 4.55( 3.25%)d 3.47( 2.48%) f99.99( 93.56%) 257. (0.00520) RY*( 1) C 7 s( 3.67%)p22.26( 81.68%)d 3.97( 14.57%) f 0.02( 0.08%) 0.0000 0.0064 0.1878 0.0373 0.0039 -0.0177 -0.6635 -0.0376 0.0141 0.5397 0.0422 -0.0068 -0.2848 -0.0205 0.1358 -0.1688 -0.0828 0.1617 0.0568 -0.1073 -0.0496 0.0500 0.0626 -0.2053 0.0053 0.0046 -0.0062 0.0003 -0.0088 -0.0072 -0.0235 258. (0.00225) RY*( 2) C 7 s( 0.00%)p 1.00( 75.81%)d 0.31( 23.63%) f 0.01( 0.56%) 0.0000 -0.0007 0.0013 0.0015 -0.0006 -0.0060 0.2316 0.0728 0.0046 -0.1340 -0.0422 0.0261 -0.7692 -0.2951 -0.1138 0.0742 -0.2734 0.1752 0.2032 -0.1227 0.0399 -0.0304 -0.1896 0.1328 -0.0281 0.0416 -0.0302 0.0123 -0.0390 0.0062 0.0205 259. (0.00128) RY*( 3) C 7 s( 0.10%)p99.99( 84.09%)d99.99( 15.21%) f 6.06( 0.60%) 0.0000 -0.0010 -0.0220 0.0225 0.0008 -0.0110 -0.5452 0.1067 -0.0121 -0.7114 0.1342 0.0029 -0.0872 0.0203 0.0994 -0.0480 0.1042 -0.0215 0.0538 0.0105 0.3368 -0.0981 0.0346 -0.0357 -0.0066 0.0367 0.0544 -0.0310 -0.0129 -0.0231 0.0000 260. (0.00085) RY*( 4) C 7 s( 0.22%)p99.99( 28.12%)d99.99( 68.62%) f14.11( 3.05%) 0.0000 0.0005 -0.0101 0.0453 -0.0016 -0.0104 0.1792 -0.0345 0.0061 -0.0346 0.0083 0.0388 -0.4925 0.0492 0.1653 -0.1396 0.3663 -0.3486 -0.3524 0.2461 -0.1046 0.0829 0.3335 -0.2644 -0.0098 -0.0813 0.0674 -0.0242 0.1237 -0.0151 -0.0558 261. (0.00080) RY*( 5) C 7 s( 67.89%)p 0.03( 2.16%)d 0.44( 29.61%) f 0.01( 0.34%) 0.0000 -0.0100 0.8180 -0.0953 0.0242 0.0045 -0.0420 -0.0799 -0.0054 -0.0007 0.0810 0.0023 -0.0110 -0.0821 -0.3145 0.2239 0.1604 -0.1702 -0.1727 0.0839 0.0950 -0.0398 -0.1424 0.1569 0.0274 0.0140 -0.0110 -0.0197 0.0354 0.0058 0.0257 262. (0.00033) RY*( 6) C 7 s( 0.65%)p 1.02( 0.67%)d99.99( 98.19%) f 0.76( 0.49%) 0.0000 -0.0010 0.0759 0.0263 -0.0077 0.0079 0.0485 -0.0552 0.0042 0.0142 0.0261 0.0026 -0.0044 0.0170 -0.0623 -0.1142 0.1869 0.4819 0.3197 0.7042 -0.0719 -0.2825 0.1167 0.0316 -0.0232 -0.0143 0.0339 0.0475 0.0225 -0.0118 0.0121 263. (0.00017) RY*( 7) C 7 s( 25.70%)p 0.57( 14.64%)d 2.17( 55.85%) f 0.15( 3.80%) 0.0000 0.0111 0.4957 0.0049 -0.1058 0.0111 0.2611 -0.1211 -0.0085 -0.2253 0.0155 0.0057 0.1082 0.0258 0.5372 -0.2460 -0.2203 0.0942 0.2132 -0.1876 -0.1283 0.0677 0.1917 -0.1167 -0.1182 -0.0271 0.0172 0.0201 -0.1140 -0.0221 -0.0955 264. (0.00013) RY*( 8) C 7 s( 0.01%)p 1.00( 64.92%)d 0.37( 24.11%) f 0.17( 10.95%) 0.0000 -0.0031 0.0001 0.0063 0.0060 -0.0053 0.0489 -0.1496 0.0026 -0.0036 0.1506 0.0273 -0.2044 0.7478 -0.0756 0.1697 0.0882 0.2539 -0.0915 -0.2187 0.0046 -0.0355 0.1799 0.2111 -0.1783 0.1972 -0.1513 -0.0204 -0.1074 0.0100 0.0626 265. (0.00013) RY*( 9) C 7 s( 3.84%)p 7.97( 30.56%)d16.42( 63.00%) f 0.68( 2.60%) 0.0000 0.0089 -0.0663 0.1815 0.0305 -0.0128 -0.0165 -0.5228 0.0172 0.0226 -0.1663 -0.0014 -0.0575 0.0101 0.3813 -0.1117 0.2996 -0.0488 -0.0249 -0.0099 0.0563 -0.1251 -0.5703 0.1878 0.0340 0.0808 -0.0656 0.0329 0.0761 0.0708 0.0461 266. (0.00005) RY*(10) C 7 s( 17.07%)p 1.30( 22.18%)d 3.12( 53.21%) f 0.44( 7.53%) 267. (0.00003) RY*(11) C 7 s( 42.40%)p 0.47( 19.75%)d 0.75( 31.75%) f 0.14( 6.10%) 268. (0.00003) RY*(12) C 7 s( 0.68%)p40.77( 27.71%)d99.99( 69.09%) f 3.71( 2.52%) 269. (0.00001) RY*(13) C 7 s( 17.38%)p 0.53( 9.22%)d 3.91( 68.00%) f 0.31( 5.40%) 270. (0.00001) RY*(14) C 7 s( 0.40%)p40.65( 16.28%)d99.99( 80.25%) f 7.67( 3.07%) 271. (0.00000) RY*(15) C 7 s( 4.85%)p 1.95( 9.45%)d17.16( 83.20%) f 0.52( 2.50%) 272. (0.00001) RY*(16) C 7 s( 0.22%)p69.89( 15.34%)d99.99( 84.34%) f 0.42( 0.09%) 273. (0.00000) RY*(17) C 7 s( 0.11%)p63.31( 6.72%)d99.99( 93.14%) f 0.33( 0.03%) 274. (0.00001) RY*(18) C 7 s( 2.05%)p37.19( 76.07%)d10.24( 20.95%) f 0.46( 0.93%) 275. (0.00000) RY*(19) C 7 s( 98.11%)p 0.00( 0.44%)d 0.01( 1.37%) f 0.00( 0.08%) 276. (0.00000) RY*(20) C 7 s( 10.98%)p 0.25( 2.71%)d 0.19( 2.08%) f 7.67( 84.23%) 277. (0.00000) RY*(21) C 7 s( 0.98%)p 4.08( 3.99%)d 4.18( 4.08%) f93.12( 90.95%) 278. (0.00000) RY*(22) C 7 s( 0.93%)p 3.64( 3.39%)d 2.73( 2.54%) f99.95( 93.13%) 279. (0.00000) RY*(23) C 7 s( 0.99%)p 0.93( 0.92%)d 2.02( 1.99%) f97.40( 96.10%) 280. (0.00000) RY*(24) C 7 s( 0.39%)p 6.03( 2.34%)d12.28( 4.77%) f99.99( 92.50%) 281. (0.00000) RY*(25) C 7 s( 0.05%)p 6.95( 0.33%)d38.24( 1.84%) f99.99( 97.77%) 282. (0.00000) RY*(26) C 7 s( 0.41%)p 1.95( 0.80%)d10.48( 4.28%) f99.99( 94.52%) 283. (0.00468) RY*( 1) O 8 s( 92.75%)p 0.06( 5.76%)d 0.01( 1.27%) f 0.00( 0.22%) 0.0000 -0.0020 0.9628 -0.0233 -0.0054 -0.0026 0.0664 0.0129 0.0229 0.1310 0.1186 -0.0268 -0.1089 -0.0930 -0.0766 -0.0270 0.0136 -0.0298 -0.0125 -0.0305 -0.0398 0.0139 -0.0363 0.0293 -0.0067 0.0210 0.0335 0.0039 -0.0056 0.0190 -0.0129 284. (0.00159) RY*( 2) O 8 s( 1.41%)p62.28( 87.58%)d 7.66( 10.78%) f 0.17( 0.24%) 0.0000 0.0103 -0.0706 0.0947 -0.0019 -0.0177 0.3680 -0.1010 -0.0125 0.7399 -0.1251 -0.0027 0.4081 0.0021 -0.2550 0.0372 0.0882 -0.0040 0.0040 0.0337 0.0339 -0.0093 0.1734 -0.0335 -0.0381 -0.0020 0.0027 -0.0197 0.0112 -0.0196 -0.0031 285. (0.00140) RY*( 3) O 8 s( 0.00%)p 1.00( 97.87%)d 0.02( 1.99%) f 0.00( 0.14%) 0.0000 0.0026 0.0002 0.0031 0.0011 0.0066 0.8861 0.0700 -0.0099 -0.3994 -0.1154 -0.0008 -0.1208 -0.0322 0.0049 0.0241 -0.0735 -0.0017 0.0387 0.0069 0.0628 -0.0092 0.0912 0.0014 0.0139 -0.0214 -0.0075 0.0064 0.0126 -0.0073 0.0209 286. (0.00110) RY*( 4) O 8 s( 2.85%)p32.24( 91.87%)d 1.72( 4.91%) f 0.13( 0.37%) 0.0000 -0.0052 0.1573 -0.0609 0.0020 0.0057 -0.0362 -0.0159 0.0088 -0.4009 0.0113 0.0050 0.8679 0.0542 0.0416 0.0597 0.0647 -0.0073 0.0410 0.0464 -0.0005 0.0022 -0.1785 -0.0621 -0.0524 0.0103 0.0213 -0.0106 0.0133 0.0004 -0.0098 287. (0.00019) RY*( 5) O 8 s( 3.31%)p 1.21( 4.00%)d27.02( 89.42%) f 0.99( 3.27%) 0.0000 -0.0016 -0.1193 0.1372 -0.0066 -0.0111 0.1042 0.1081 0.0070 0.0088 0.0886 0.0210 -0.0938 0.0077 -0.4333 0.1163 0.1475 -0.1721 0.0693 -0.0848 -0.3957 -0.0228 -0.6736 0.1370 -0.0386 0.0855 0.1391 -0.0290 -0.0431 -0.0431 0.0000 288. (0.00015) RY*( 6) O 8 s( 0.10%)p99.99( 19.59%)d99.99( 79.79%) f 4.98( 0.52%) 0.0000 -0.0001 0.0211 0.0240 0.0036 0.0133 0.0831 -0.2400 0.0033 0.2042 -0.2755 0.0130 0.0016 -0.1159 0.4445 0.0456 -0.3610 -0.0040 -0.1491 -0.1701 0.2701 -0.0560 -0.5829 -0.0288 0.0171 -0.0373 -0.0247 0.0423 -0.0003 -0.0273 0.0180 289. (0.00011) RY*( 7) O 8 s( 20.10%)p 1.31( 26.30%)d 2.52( 50.69%) f 0.15( 2.92%) 0.0000 0.0109 0.0870 0.4392 -0.0204 -0.0047 -0.1871 -0.0583 -0.0077 -0.1996 -0.4056 -0.0014 -0.0553 0.1305 -0.5002 0.0728 -0.1212 0.0243 0.0168 -0.0998 0.4687 -0.0519 0.0545 -0.0224 -0.1074 0.0495 0.0883 0.0620 0.0202 -0.0144 -0.0542 290. (0.00007) RY*( 8) O 8 s( 4.58%)p 8.01( 36.73%)d11.89( 54.50%) f 0.91( 4.18%) 291. (0.00004) RY*( 9) O 8 s( 14.24%)p 2.03( 28.94%)d 3.83( 54.55%) f 0.16( 2.27%) 292. (0.00003) RY*(10) O 8 s( 20.52%)p 0.36( 7.29%)d 3.39( 69.49%) f 0.13( 2.70%) 293. (0.00002) RY*(11) O 8 s( 17.65%)p 3.39( 59.75%)d 0.95( 16.68%) f 0.34( 5.92%) 294. (0.00000) RY*(12) O 8 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) f 0.00( 0.00%) 295. (0.00000) RY*(13) O 8 s( 0.04%)p 2.21( 0.09%)d99.99( 99.80%) f 1.93( 0.08%) 296. (0.00001) RY*(14) O 8 s( 14.93%)p 5.21( 77.76%)d 0.48( 7.16%) f 0.01( 0.15%) 297. (0.00000) RY*(15) O 8 s( 0.37%)p 4.44( 1.62%)d99.99( 97.88%) f 0.35( 0.13%) 298. (0.00001) RY*(16) O 8 s( 2.38%)p19.48( 46.34%)d21.11( 50.21%) f 0.45( 1.07%) 299. (0.00000) RY*(17) O 8 s( 0.19%)p13.20( 2.45%)d99.99( 97.19%) f 0.94( 0.17%) 300. (0.00000) RY*(18) O 8 s( 0.10%)p 4.35( 0.43%)d99.99( 99.41%) f 0.55( 0.05%) 301. (0.00000) RY*(19) O 8 s( 0.01%)p 1.00( 1.02%)d96.69( 98.91%) f 0.06( 0.06%) 302. (0.00000) RY*(20) O 8 s( 0.58%)p 1.43( 0.83%)d 3.53( 2.04%) f99.99( 96.55%) 303. (0.00000) RY*(21) O 8 s( 0.53%)p 1.27( 0.67%)d 1.46( 0.77%) f99.99( 98.02%) 304. (0.00000) RY*(22) O 8 s( 0.50%)p 0.28( 0.14%)d 5.18( 2.57%) f99.99( 96.79%) 305. (0.00000) RY*(23) O 8 s( 0.01%)p 1.00( 0.35%)d 8.97( 3.15%) f99.99( 96.49%) 306. (0.00000) RY*(24) O 8 s( 1.83%)p 0.90( 1.65%)d 0.96( 1.75%) f51.69( 94.76%) 307. (0.00000) RY*(25) O 8 s( 0.94%)p 0.33( 0.31%)d 0.63( 0.59%) f99.99( 98.16%) 308. (0.00000) RY*(26) O 8 s( 0.04%)p27.17( 1.07%)d99.99( 4.16%) f99.99( 94.73%) 309. (0.00791) RY*( 1)Si 9 s( 1.50%)p 5.83( 8.73%)d56.58( 84.74%) f 3.36( 5.03%) 0.0000 0.0000 -0.0031 0.1188 -0.0292 0.0000 -0.0503 0.0656 0.1570 0.0550 0.0000 0.0040 0.1613 -0.1074 -0.0246 0.0000 0.0078 -0.1001 -0.0657 -0.0156 -0.2664 0.0379 0.0300 -0.3173 0.0571 0.1766 -0.7794 -0.0603 -0.0378 0.1626 -0.0737 0.0649 -0.0611 0.1314 0.0605 0.0436 -0.1188 310. (0.00611) RY*( 2)Si 9 s( 9.11%)p 1.45( 13.21%)d 7.98( 72.71%) f 0.54( 4.96%) 0.0000 0.0000 -0.0041 0.3018 0.0043 0.0000 -0.0368 0.1714 -0.1132 -0.0031 0.0000 -0.0488 0.2377 -0.1064 -0.0103 0.0000 -0.0534 -0.1143 -0.0339 0.0340 0.2993 -0.1678 -0.3232 0.0052 -0.5481 -0.0221 -0.0999 0.1046 -0.3905 -0.1748 0.0391 -0.0187 0.0281 -0.0093 -0.1438 0.1425 0.0769 311. (0.00500) RY*( 3)Si 9 s( 0.35%)p99.99( 52.44%)d99.99( 41.26%) f16.82( 5.95%) 0.0000 0.0000 -0.0084 0.0519 0.0278 0.0000 -0.0211 0.3067 -0.0150 0.0225 0.0000 -0.0479 0.5865 0.1800 0.0373 0.0000 0.0235 -0.1514 -0.1595 -0.0109 0.2473 0.0193 0.2487 0.2717 0.4140 0.1338 0.0527 0.0355 -0.1447 0.0335 -0.1972 -0.0178 0.0547 -0.0152 0.0890 -0.0771 0.0566 312. (0.00250) RY*( 4)Si 9 s( 0.39%)p52.35( 20.16%)d99.99( 73.12%) f16.44( 6.33%) 0.0000 0.0000 -0.0098 0.0445 0.0421 0.0000 0.0367 -0.1347 0.1508 -0.0688 0.0000 -0.0165 0.3117 0.0795 0.0154 0.0000 0.0463 -0.1314 0.1756 -0.0212 0.2811 -0.2053 -0.1969 -0.0433 -0.1157 0.0277 -0.0826 -0.1884 0.7155 0.0317 0.0288 -0.0289 0.1647 -0.0483 -0.1259 -0.1278 0.0049 313. (0.00187) RY*( 5)Si 9 s( 2.83%)p12.43( 35.17%)d18.89( 53.45%) f 3.03( 8.56%) 0.0000 0.0000 -0.0098 0.0884 0.1428 0.0000 0.0273 -0.0075 -0.0167 -0.0408 0.0000 0.0424 0.3156 0.1156 -0.0974 0.0000 -0.0214 -0.4210 0.2143 0.0317 -0.6024 0.0006 -0.1824 -0.0699 0.0494 0.0444 0.2992 0.1909 0.0150 -0.0535 0.2037 0.0375 -0.1361 -0.0511 -0.0630 0.1158 -0.0646 314. (0.00153) RY*( 6)Si 9 s( 3.99%)p21.19( 84.61%)d 2.06( 8.22%) f 0.80( 3.18%) 0.0000 0.0000 0.0072 0.1831 -0.0797 0.0000 -0.0113 -0.5499 0.2672 0.0102 0.0000 0.0044 0.3946 0.0677 -0.0384 0.0000 -0.0100 0.5462 -0.1091 0.0048 -0.1250 0.0200 0.0433 0.1342 -0.0159 -0.0694 -0.0111 0.0875 -0.0738 -0.1674 0.0231 0.0350 -0.1328 -0.0548 -0.0315 0.0885 0.0230 315. (0.00115) RY*( 7)Si 9 s( 2.96%)p14.57( 43.15%)d17.01( 50.40%) f 1.17( 3.48%) 0.0000 0.0000 -0.0023 0.1514 -0.0818 0.0000 0.0161 -0.2493 0.2567 -0.0613 0.0000 -0.0248 -0.1415 -0.2834 0.0733 0.0000 -0.0296 -0.3159 -0.2928 0.0820 0.0622 -0.0732 -0.4434 0.0912 0.4233 -0.1296 0.0351 -0.2507 -0.1697 -0.0327 0.0092 -0.0331 0.0537 -0.1625 0.0623 -0.0197 -0.0071 316. (0.00067) RY*( 8)Si 9 s( 53.31%)p 0.35( 18.86%)d 0.45( 24.17%) f 0.07( 3.66%) 0.0000 0.0000 0.0044 0.6945 0.2252 0.0000 0.0056 0.2893 -0.0075 -0.0292 0.0000 0.0143 -0.0961 -0.2144 -0.0303 0.0000 0.0157 0.2104 -0.0554 -0.0060 -0.1144 -0.1974 0.2404 -0.0343 0.0797 -0.1937 0.1569 -0.1387 0.1719 0.1158 0.1033 0.1267 0.0558 0.0118 0.0640 0.0452 -0.0221 317. (0.00063) RY*( 9)Si 9 s( 5.35%)p 6.62( 35.42%)d 8.76( 46.87%) f 2.31( 12.36%) 0.0000 0.0000 -0.0057 0.1591 0.1678 0.0000 -0.0127 -0.0109 0.4920 -0.0451 0.0000 -0.0131 -0.2635 0.0927 0.0313 0.0000 0.0023 -0.1450 -0.0955 0.0217 0.0746 0.0602 0.1111 0.2280 -0.2291 0.5136 0.0647 0.2598 0.0649 -0.0557 -0.0420 -0.0115 0.0474 -0.0999 0.2239 0.0843 -0.2286 318. (0.00056) RY*(10)Si 9 s( 1.68%)p25.07( 42.00%)d25.78( 43.19%) f 7.84( 13.14%) 0.0000 0.0000 0.0048 0.1290 -0.0097 0.0000 0.0060 0.3183 0.1833 -0.0152 0.0000 0.0043 -0.1995 0.4576 0.0173 0.0000 -0.0093 0.1283 0.1343 -0.0273 -0.0537 -0.0457 -0.1990 -0.0895 0.1860 -0.0989 -0.1334 -0.0840 0.0506 -0.5546 -0.1861 -0.1902 -0.2019 -0.0259 -0.0177 0.0166 0.1362 319. (0.00038) RY*(11)Si 9 s( 27.16%)p 1.75( 47.52%)d 0.76( 20.58%) f 0.17( 4.74%) 0.0000 0.0000 -0.0098 0.4363 -0.2848 0.0000 -0.0144 -0.2533 -0.3071 0.0591 0.0000 -0.0193 -0.2093 0.4732 -0.0339 0.0000 -0.0019 -0.2032 -0.0475 0.0148 0.0469 0.1922 -0.0064 0.1377 0.0427 -0.1201 -0.1677 0.2501 0.0570 0.1936 -0.0055 0.1002 0.1144 -0.0340 -0.1040 -0.1109 0.0002 320. (0.00033) RY*(12)Si 9 s( 0.44%)p71.62( 31.38%)d99.99( 55.63%) f28.65( 12.55%) 0.0000 0.0000 -0.0033 0.0591 0.0297 0.0000 -0.0181 -0.0856 0.1266 0.0184 0.0000 0.0052 -0.0861 0.1125 0.0114 0.0000 -0.0149 -0.0464 0.5159 -0.0313 -0.0328 -0.1236 0.0720 0.3957 -0.0421 0.1420 -0.0917 -0.4404 -0.2501 0.3023 0.0480 0.0394 -0.1646 -0.0060 -0.0627 0.0704 0.2927 321. (0.00025) RY*(13)Si 9 s( 1.93%)p22.12( 42.65%)d26.25( 50.60%) f 2.50( 4.82%) 0.0000 0.0000 0.0003 0.0748 0.1170 0.0000 0.0044 0.0217 0.1165 0.0103 0.0000 -0.0040 0.0315 -0.3729 0.0892 0.0000 0.0044 -0.0402 0.5078 -0.0696 0.1261 0.4042 -0.0152 0.2224 0.1078 -0.3572 -0.1537 0.3253 0.0386 -0.0832 -0.1117 -0.1169 0.0145 0.0270 0.0203 -0.0166 -0.1429 322. (0.00019) RY*(14)Si 9 s( 3.18%)p 6.47( 20.56%)d21.00( 66.76%) f 2.99( 9.50%) 0.0000 0.0000 -0.0072 -0.0465 0.1720 0.0000 -0.0147 -0.1203 0.2818 -0.0312 0.0000 -0.0211 0.0154 0.2792 -0.0079 0.0000 -0.0163 -0.0797 0.1578 -0.0192 0.2678 -0.1858 0.1498 -0.5065 0.0294 -0.3330 0.0710 0.1485 -0.2513 0.2836 0.0451 -0.0488 -0.0154 -0.2179 0.2010 0.0348 -0.0359 323. (0.00016) RY*(15)Si 9 s( 10.29%)p 2.53( 26.02%)d 4.08( 41.93%) f 2.11( 21.75%) 0.0000 0.0000 -0.0066 0.1925 0.2565 0.0000 0.0110 -0.1930 -0.3331 0.0667 0.0000 -0.0226 -0.0202 -0.0500 0.0366 0.0000 -0.0030 0.2275 0.2236 -0.0299 0.1220 -0.0932 -0.2553 -0.2064 0.2248 0.4532 0.0911 0.0517 -0.1237 0.0757 -0.1438 -0.2405 -0.1183 0.0568 0.0104 -0.2697 -0.2212 324. (0.00012) RY*(16)Si 9 s( 22.08%)p 0.32( 7.12%)d 2.02( 44.69%) f 1.18( 26.11%) 0.0000 0.0000 0.0128 0.0033 0.4698 0.0000 0.0112 -0.0194 -0.0119 -0.0626 0.0000 0.0167 0.0498 0.2024 0.0123 0.0000 -0.0203 0.1203 -0.0855 -0.0236 -0.0492 0.5448 -0.2188 -0.1018 -0.0612 0.0071 0.0343 -0.2719 -0.0713 0.0741 -0.0943 0.0931 0.4432 0.0164 0.0075 0.1643 0.1406 325. (0.00012) RY*(17)Si 9 s( 17.19%)p 0.44( 7.52%)d 2.79( 47.99%) f 1.59( 27.29%) 0.0000 0.0000 -0.0030 -0.1668 0.3796 0.0000 -0.0028 0.0911 0.0163 0.0398 0.0000 -0.0159 -0.0608 0.0977 -0.0454 0.0000 -0.0038 0.1546 -0.1590 0.0169 -0.0157 -0.2327 -0.3143 0.2878 0.1091 -0.1062 -0.2219 0.3663 0.0623 0.1829 0.3376 0.0498 -0.0456 0.2179 0.1646 -0.1312 0.2502 326. (0.00007) RY*(18)Si 9 s( 10.46%)p 2.84( 29.74%)d 3.52( 36.80%) f 2.20( 23.00%) 327. (0.00006) RY*(19)Si 9 s( 0.44%)p14.69( 6.48%)d41.79( 18.45%) f99.99( 74.63%) 328. (0.00004) RY*(20)Si 9 s( 2.93%)p 1.54( 4.53%)d11.25( 33.01%) f20.29( 59.52%) 329. (0.00004) RY*(21)Si 9 s( 1.36%)p 8.65( 11.75%)d16.57( 22.52%) f47.37( 64.37%) 330. (0.00002) RY*(22)Si 9 s( 2.23%)p 6.32( 14.13%)d 9.93( 22.19%) f27.50( 61.45%) 331. (0.00001) RY*(23)Si 9 s( 0.35%)p13.35( 4.66%)d22.17( 7.74%) f99.99( 87.25%) 332. (0.00002) RY*(24)Si 9 s( 14.00%)p 0.49( 6.92%)d 1.22( 17.13%) f 4.43( 61.95%) 333. (0.00001) RY*(25)Si 9 s( 4.08%)p 1.52( 6.22%)d 2.23( 9.09%) f19.74( 80.61%) 334. (0.00000) RY*(26)Si 9 s( 0.01%)p99.99( 91.78%)d99.99( 2.56%) f99.99( 5.65%) 335. (0.00000) RY*(27)Si 9 s( 0.01%)p 1.00( 92.54%)d 0.01( 0.77%) f 0.07( 6.69%) 336. (0.00000) RY*(28)Si 9 s( 0.42%)p99.99( 97.45%)d 2.17( 0.91%) f 2.92( 1.22%) 337. (0.00345) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0139 0.9989 -0.0011 -0.0325 -0.0153 -0.0282 338. (0.00026) RY*( 2) H 10 s( 0.73%)p99.99( 99.27%) -0.0043 0.0387 0.0758 0.8970 -0.1391 0.4109 339. (0.00021) RY*( 3) H 10 s( 0.90%)p99.99( 99.10%) -0.0041 0.0238 0.0920 -0.0545 0.9070 0.4067 340. (0.00010) RY*( 4) H 10 s( 91.54%)p 0.09( 8.46%) 341. (0.00001) RY*( 5) H 10 s( 7.15%)p12.98( 92.85%) 342. (0.00754) RY*( 1) C 11 s( 52.94%)p 0.54( 28.71%)d 0.35( 18.29%) f 0.00( 0.07%) 0.0000 0.0000 0.7164 0.1267 -0.0043 0.0094 0.2377 -0.0407 0.0221 0.4076 -0.0692 -0.0278 -0.2238 0.0808 0.2225 -0.0716 -0.2095 0.0659 -0.2649 0.0836 -0.0465 0.0080 0.0180 -0.0189 -0.0132 -0.0105 -0.0139 -0.0036 0.0104 0.0071 0.0044 343. (0.00228) RY*( 2) C 11 s( 5.49%)p14.86( 81.59%)d 2.23( 12.24%) f 0.12( 0.68%) 0.0000 -0.0036 0.2331 0.0203 0.0118 0.0000 -0.2534 0.0746 0.0056 -0.5654 0.0920 -0.0148 -0.6359 0.1155 -0.1135 0.0064 -0.0076 0.1015 -0.0180 -0.1981 -0.1378 0.1314 -0.1231 -0.0903 -0.0163 0.0423 -0.0470 -0.0210 0.0050 0.0371 -0.0268 344. (0.00112) RY*( 3) C 11 s( 0.84%)p90.90( 76.30%)d26.33( 22.10%) f 0.90( 0.76%) 0.0000 -0.0031 0.0836 -0.0333 0.0168 -0.0027 0.7990 -0.0678 -0.0022 -0.3152 0.0657 -0.0058 0.0832 -0.0970 -0.2190 0.0843 -0.1077 0.0482 0.1580 -0.1951 -0.0929 -0.2078 -0.1707 0.0898 0.0097 0.0065 -0.0458 0.0003 -0.0497 0.0457 0.0280 345. (0.00087) RY*( 4) C 11 s( 2.61%)p 7.46( 19.44%)d28.97( 75.49%) f 0.95( 2.47%) 0.0000 0.0012 0.1612 -0.0074 0.0014 0.0169 -0.1974 0.1205 0.0212 -0.2542 -0.0012 -0.0039 0.2102 -0.1772 -0.0527 0.0994 -0.6949 0.1333 0.0942 0.0178 0.3464 -0.0872 0.3230 -0.0212 0.0180 -0.1187 0.0339 0.0894 0.0026 -0.0279 -0.0179 346. (0.00064) RY*( 5) C 11 s( 0.58%)p15.15( 8.75%)d99.99( 88.22%) f 4.25( 2.45%) 0.0000 -0.0043 0.0046 0.0756 0.0037 0.0042 0.1170 -0.0407 0.0086 -0.1130 -0.1622 0.0086 -0.0717 -0.1665 -0.3940 0.1200 0.2417 -0.1468 -0.4407 0.1179 -0.0831 -0.0426 0.6309 -0.1331 -0.0233 -0.0329 -0.1151 -0.0321 0.0245 -0.0537 0.0717 347. (0.00061) RY*( 6) C 11 s( 13.80%)p 3.50( 48.23%)d 2.69( 37.11%) f 0.06( 0.86%) 0.0000 0.0196 0.3482 0.1280 0.0019 -0.0293 0.0079 0.0807 0.0147 -0.4444 -0.2228 0.0084 0.4769 0.0069 0.2452 -0.2718 0.2672 -0.0933 0.0712 0.1004 -0.0707 0.3621 0.0327 0.0689 0.0190 -0.0242 -0.0282 -0.0274 0.0651 -0.0432 0.0029 348. (0.00035) RY*( 7) C 11 s( 3.10%)p 5.86( 18.17%)d24.52( 75.98%) f 0.89( 2.74%) 0.0000 -0.0072 0.1433 -0.1000 -0.0198 -0.0194 0.0536 -0.2316 0.0008 0.1558 0.0544 0.0173 -0.2434 -0.1951 0.0710 -0.1572 0.2665 -0.0532 0.5453 -0.3158 0.3338 0.0956 0.3715 0.0227 0.0146 -0.0863 -0.0862 0.0024 0.0296 -0.1047 0.0224 349. (0.00025) RY*( 8) C 11 s( 4.32%)p 8.04( 34.75%)d13.77( 59.50%) f 0.33( 1.42%) 0.0000 -0.0037 0.1891 0.0787 0.0352 0.0147 -0.2071 0.2083 -0.0249 0.2867 -0.3350 0.0122 0.0805 -0.2436 -0.5232 0.0631 -0.0743 -0.0464 0.3241 -0.1226 -0.3742 0.1417 -0.1461 0.0904 0.0204 -0.0197 -0.0721 0.0266 -0.0321 0.0804 0.0055 350. (0.00013) RY*( 9) C 11 s( 5.75%)p11.67( 67.10%)d 3.23( 18.56%) f 1.49( 8.59%) 0.0000 0.0106 0.1775 -0.1605 -0.0108 0.0151 -0.2631 -0.6141 0.0001 -0.0194 0.3171 -0.0082 0.2537 -0.2429 -0.1794 -0.2106 -0.0284 0.0531 -0.2206 -0.1124 -0.1014 -0.0904 -0.1602 -0.0074 0.1121 0.1128 -0.2150 -0.0404 0.0979 0.0440 -0.0349 351. (0.00009) RY*(10) C 11 s( 3.81%)p 8.41( 32.06%)d15.34( 58.49%) f 1.48( 5.64%) 352. (0.00007) RY*(11) C 11 s( 27.63%)p 0.24( 6.76%)d 2.15( 59.48%) f 0.22( 6.13%) 353. (0.00006) RY*(12) C 11 s( 30.29%)p 1.70( 51.55%)d 0.39( 11.81%) f 0.21( 6.35%) 354. (0.00004) RY*(13) C 11 s( 2.35%)p 5.20( 12.20%)d32.61( 76.52%) f 3.81( 8.94%) 355. (0.00004) RY*(14) C 11 s( 38.58%)p 1.06( 40.77%)d 0.41( 15.75%) f 0.13( 4.90%) 356. (0.00004) RY*(15) C 11 s( 1.85%)p17.41( 32.25%)d27.10( 50.21%) f 8.47( 15.68%) 357. (0.00000) RY*(16) C 11 s( 1.18%)p 2.26( 2.67%)d81.07( 95.44%) f 0.61( 0.72%) 358. (0.00001) RY*(17) C 11 s( 0.14%)p89.56( 12.34%)d99.99( 86.91%) f 4.43( 0.61%) 359. (0.00000) RY*(18) C 11 s( 99.20%)p 0.00( 0.36%)d 0.00( 0.34%) f 0.00( 0.10%) 360. (0.00001) RY*(19) C 11 s( 0.36%)p 9.59( 3.49%)d99.99( 95.89%) f 0.71( 0.26%) 361. (0.00001) RY*(20) C 11 s( 0.45%)p11.46( 5.19%)d 6.92( 3.13%) f99.99( 91.23%) 362. (0.00000) RY*(21) C 11 s( 1.00%)p 2.03( 2.03%)d 9.10( 9.08%) f88.11( 87.90%) 363. (0.00000) RY*(22) C 11 s( 1.11%)p 4.08( 4.53%)d 4.01( 4.44%) f81.07( 89.92%) 364. (0.00001) RY*(23) C 11 s( 0.53%)p 6.88( 3.65%)d 5.82( 3.08%) f99.99( 92.74%) 365. (0.00000) RY*(24) C 11 s( 0.99%)p 4.68( 4.64%)d11.51( 11.42%) f83.63( 82.96%) 366. (0.00000) RY*(25) C 11 s( 1.05%)p 2.40( 2.51%)d 4.44( 4.65%) f87.79( 91.79%) 367. (0.00000) RY*(26) C 11 s( 0.08%)p 7.65( 0.61%)d66.33( 5.26%) f99.99( 94.05%) 368. (0.00341) RY*( 1) C 12 s( 39.47%)p 1.09( 43.11%)d 0.41( 16.17%) f 0.03( 1.26%) 0.0000 -0.0038 0.6076 0.1596 -0.0044 0.0069 -0.4750 0.0954 0.0368 0.0790 -0.0191 0.0129 0.4018 -0.1635 -0.2582 0.1100 0.1144 -0.0174 0.0499 0.0026 -0.0846 0.0296 -0.2409 0.0304 0.0455 -0.0620 0.0049 0.0526 -0.0426 -0.0443 -0.0086 369. (0.00186) RY*( 2) C 12 s( 0.74%)p99.99( 75.40%)d31.45( 23.28%) f 0.79( 0.58%) 0.0000 0.0017 0.0806 -0.0269 -0.0136 -0.0091 -0.2978 -0.0149 0.0041 0.4457 -0.0576 0.0016 -0.6788 0.0466 -0.2656 0.0075 -0.1916 0.0773 0.1681 -0.2001 -0.0044 0.0142 -0.0177 0.2250 -0.0479 0.0226 -0.0100 -0.0343 0.0355 -0.0099 0.0197 370. (0.00118) RY*( 3) C 12 s( 14.63%)p 3.71( 54.23%)d 2.07( 30.27%) f 0.06( 0.88%) 0.0000 0.0021 0.3536 0.1449 -0.0158 -0.0025 0.6509 0.0031 0.0078 0.2958 -0.1672 0.0000 -0.0472 0.0287 -0.0148 0.0882 0.1943 -0.1787 0.2027 -0.0112 -0.2103 0.3716 0.0379 -0.0056 0.0148 -0.0042 -0.0364 0.0482 0.0537 0.0353 0.0273 371. (0.00087) RY*( 4) C 12 s( 13.64%)p 1.41( 19.24%)d 4.81( 65.55%) f 0.11( 1.57%) 0.0000 0.0033 0.3482 0.1226 0.0108 -0.0109 0.0315 -0.1291 0.0249 -0.3508 -0.0032 0.0140 0.0462 0.2205 0.0036 -0.0702 -0.5770 0.1911 0.3660 -0.0061 -0.0180 -0.0108 0.3687 -0.1035 -0.0245 0.0922 -0.0621 -0.0063 0.0020 0.0424 -0.0298 372. (0.00066) RY*( 5) C 12 s( 0.56%)p42.96( 24.12%)d99.99( 74.37%) f 1.70( 0.95%) 0.0000 0.0115 -0.0225 0.0672 -0.0215 0.0238 -0.0040 0.0617 0.0143 -0.4451 -0.1033 -0.0303 -0.1417 -0.0822 -0.3735 0.1540 0.3442 -0.1962 0.1734 -0.1420 0.5281 0.1484 0.2358 0.1295 -0.0307 -0.0483 -0.0128 -0.0100 0.0516 -0.0220 -0.0534 373. (0.00048) RY*( 6) C 12 s( 4.52%)p11.45( 51.77%)d 9.47( 42.79%) f 0.20( 0.92%) 0.0000 0.0152 0.1512 0.1467 0.0241 0.0076 -0.1199 -0.1609 -0.0035 -0.5119 -0.2439 -0.0016 -0.3609 0.1599 0.2669 -0.1140 0.0948 -0.0708 -0.1989 0.0567 -0.2881 0.1921 -0.3459 0.2175 0.0291 -0.0521 -0.0180 0.0279 -0.0139 -0.0661 -0.0021 374. (0.00023) RY*( 7) C 12 s( 4.92%)p 7.61( 37.46%)d11.54( 56.83%) f 0.16( 0.79%) 0.0000 -0.0041 0.1029 0.1961 -0.0135 0.0071 -0.2777 0.2477 -0.0162 0.2512 -0.3064 -0.0186 0.0479 0.2760 0.5089 -0.1268 0.2139 -0.0323 -0.0586 0.0854 0.2413 0.0016 0.4122 0.0873 -0.0102 0.0432 -0.0281 -0.0271 0.0203 0.0592 0.0217 375. (0.00018) RY*( 8) C 12 s( 5.91%)p 2.03( 11.98%)d13.63( 80.48%) f 0.28( 1.63%) 0.0000 -0.0014 0.2084 -0.1197 0.0361 -0.0024 0.0033 -0.0802 -0.0119 0.0414 0.1274 -0.0102 -0.1505 0.2694 -0.2264 0.3473 -0.0863 -0.0022 -0.5524 0.4838 0.1272 0.1562 0.1598 -0.1418 0.0077 0.0527 0.0653 -0.0043 -0.0101 0.0810 -0.0504 376. (0.00013) RY*( 9) C 12 s( 3.01%)p11.84( 35.70%)d18.88( 56.91%) f 1.45( 4.37%) 0.0000 -0.0088 0.1709 -0.0282 -0.0078 0.0156 0.1577 -0.4937 0.0007 0.1568 0.1123 -0.0084 0.1579 0.1609 -0.1082 -0.5385 0.0589 0.0145 -0.1069 0.0517 0.3620 -0.0730 -0.1130 0.3170 -0.0823 0.0071 -0.0249 -0.0668 -0.0448 -0.1401 -0.1009 377. (0.00010) RY*(10) C 12 s( 16.06%)p 1.08( 17.30%)d 3.47( 55.69%) f 0.68( 10.94%) 378. (0.00006) RY*(11) C 12 s( 22.11%)p 0.73( 16.21%)d 2.66( 58.78%) f 0.13( 2.91%) 379. (0.00005) RY*(12) C 12 s( 15.75%)p 2.99( 47.09%)d 2.14( 33.70%) f 0.22( 3.46%) 380. (0.00003) RY*(13) C 12 s( 12.25%)p 1.70( 20.85%)d 5.14( 62.93%) f 0.32( 3.97%) 381. (0.00003) RY*(14) C 12 s( 22.67%)p 1.82( 41.17%)d 0.19( 4.42%) f 1.40( 31.75%) 382. (0.00002) RY*(15) C 12 s( 3.47%)p15.38( 53.40%)d11.55( 40.10%) f 0.87( 3.03%) 383. (0.00000) RY*(16) C 12 s( 99.25%)p 0.00( 0.16%)d 0.01( 0.56%) f 0.00( 0.03%) 384. (0.00001) RY*(17) C 12 s( 3.18%)p 3.75( 11.91%)d26.32( 83.68%) f 0.39( 1.23%) 385. (0.00000) RY*(18) C 12 s( 1.73%)p 1.02( 1.77%)d55.27( 95.76%) f 0.43( 0.74%) 386. (0.00001) RY*(19) C 12 s( 1.91%)p 4.48( 8.56%)d46.79( 89.36%) f 0.09( 0.17%) 387. (0.00000) RY*(20) C 12 s( 1.45%)p 1.42( 2.06%)d 3.20( 4.63%) f63.52( 91.87%) 388. (0.00000) RY*(21) C 12 s( 0.57%)p 9.37( 5.32%)d 4.64( 2.64%) f99.99( 91.48%) 389. (0.00000) RY*(22) C 12 s( 0.54%)p21.45( 11.64%)d 9.70( 5.26%) f99.99( 82.55%) 390. (0.00000) RY*(23) C 12 s( 2.80%)p 0.91( 2.53%)d 0.87( 2.44%) f32.96( 92.23%) 391. (0.00000) RY*(24) C 12 s( 3.38%)p 0.34( 1.14%)d 1.49( 5.02%) f26.78( 90.46%) 392. (0.00000) RY*(25) C 12 s( 3.76%)p 1.26( 4.76%)d 1.24( 4.65%) f23.08( 86.83%) 393. (0.00000) RY*(26) C 12 s( 1.73%)p 1.03( 1.79%)d 1.80( 3.11%) f54.00( 93.38%) 394. (0.00703) RY*( 1) C 13 s( 0.83%)p99.99( 93.44%)d 6.72( 5.55%) f 0.22( 0.18%) 0.0000 0.0323 0.0837 -0.0145 -0.0010 -0.0178 0.6466 0.0319 0.0196 -0.6835 0.0025 -0.0081 0.2124 0.0475 -0.0104 0.0852 -0.0149 -0.0566 0.0174 0.0707 0.0122 0.0016 -0.1276 0.1517 -0.0120 -0.0214 0.0301 0.0007 0.0009 -0.0116 -0.0122 395. (0.00359) RY*( 2) C 13 s( 63.75%)p 0.38( 23.92%)d 0.18( 11.66%) f 0.01( 0.67%) 0.0000 -0.0032 0.7743 0.1948 0.0017 0.0300 -0.2027 -0.0589 -0.0329 -0.1860 0.0073 -0.0032 -0.3944 -0.0497 -0.2322 0.0462 0.0752 -0.0486 -0.0973 0.0571 0.1352 -0.0473 -0.1346 0.0338 0.0170 0.0346 -0.0409 0.0021 0.0303 0.0361 0.0359 396. (0.00169) RY*( 3) C 13 s( 18.66%)p 3.18( 59.37%)d 1.14( 21.20%) f 0.04( 0.77%) 0.0000 -0.0007 0.3992 0.1647 0.0110 0.0099 0.4614 0.0896 -0.0044 0.5529 0.1247 0.0229 0.2242 0.0257 -0.1258 0.0304 -0.2731 0.1399 0.1352 -0.0561 -0.2746 0.0618 0.0071 0.0193 0.0382 0.0385 0.0341 -0.0163 0.0571 0.0060 -0.0063 397. (0.00155) RY*( 4) C 13 s( 6.62%)p12.68( 83.94%)d 1.32( 8.74%) f 0.11( 0.70%) 0.0000 -0.0030 0.2255 -0.1237 0.0052 0.0002 -0.4217 -0.0769 -0.0092 -0.1142 -0.0178 0.0353 0.7993 -0.0442 -0.2177 0.0790 0.0708 0.0045 0.1212 -0.0813 0.0710 0.0301 0.0154 0.0354 0.0031 -0.0413 0.0118 0.0036 0.0699 0.0155 0.0055 398. (0.00124) RY*( 5) C 13 s( 21.12%)p 0.34( 7.25%)d 3.36( 70.92%) f 0.03( 0.71%) 0.0000 0.0312 0.2130 0.4060 -0.0026 -0.0068 -0.0715 0.0286 0.0103 -0.1597 0.0131 -0.0069 0.1405 -0.1448 0.6740 -0.2047 0.0953 -0.0172 0.0337 -0.0005 -0.1779 0.0297 0.3876 -0.1407 0.0279 0.0265 -0.0498 0.0117 0.0238 0.0494 -0.0030 399. (0.00087) RY*( 6) C 13 s( 2.17%)p 9.74( 21.15%)d34.68( 75.33%) f 0.62( 1.35%) 0.0000 0.0022 -0.0644 0.1316 0.0154 -0.0164 -0.1321 -0.0555 0.0195 -0.2257 0.1172 -0.0028 -0.1837 0.3030 -0.0911 0.0002 -0.3710 0.2434 0.6421 -0.2314 0.1445 -0.0195 0.2437 0.0402 0.0936 0.0049 -0.0042 -0.0113 0.0338 -0.0564 -0.0157 400. (0.00055) RY*( 7) C 13 s( 28.47%)p 0.34( 9.63%)d 2.14( 60.84%) f 0.04( 1.06%) 0.0000 0.0049 -0.1540 0.5101 -0.0285 0.0020 -0.1989 0.0864 0.0009 -0.0005 0.0634 0.0108 0.1138 0.1794 0.1970 0.0621 -0.0738 0.2511 -0.0764 0.0419 -0.0278 -0.0381 -0.6581 0.2329 0.0483 -0.0413 0.0498 -0.0066 -0.0558 -0.0111 -0.0286 401. (0.00051) RY*( 8) C 13 s( 2.01%)p 6.21( 12.48%)d41.38( 83.20%) f 1.15( 2.31%) 0.0000 0.0119 -0.0234 0.1392 -0.0066 -0.0034 0.1438 0.0677 0.0167 0.1549 0.0329 0.0113 0.1332 -0.2373 0.0866 -0.0363 -0.2148 0.0242 -0.0140 0.2376 0.7984 -0.2497 0.0304 -0.1380 -0.0425 0.0420 0.0079 -0.0252 0.0461 0.0299 0.1257 402. (0.00038) RY*( 9) C 13 s( 4.12%)p 1.51( 6.21%)d21.50( 88.66%) f 0.24( 1.01%) 0.0000 0.0007 -0.0328 0.2001 -0.0097 -0.0036 0.0596 0.0872 -0.0022 0.0788 0.1524 -0.0043 0.0262 0.1442 0.0099 -0.0036 0.0363 -0.5868 -0.1181 -0.6418 0.2520 0.2066 -0.0235 0.0909 0.0280 0.0124 0.0562 0.0352 -0.0261 0.0107 0.0629 403. (0.00033) RY*(10) C 13 s( 11.84%)p 0.80( 9.42%)d 6.43( 76.11%) f 0.22( 2.63%) 0.0000 -0.0160 -0.1097 0.3254 -0.0139 0.0078 0.1552 0.0117 0.0054 0.0935 0.0620 -0.0211 0.0344 0.2359 -0.2549 0.1464 0.7169 0.2435 0.0272 0.0269 0.1226 -0.1060 0.2715 0.0085 0.1095 0.0432 0.0347 -0.0747 -0.0410 0.0586 0.0237 404. (0.00023) RY*(11) C 13 s( 21.90%)p 1.15( 25.17%)d 2.32( 50.91%) f 0.09( 2.02%) 0.0000 -0.0224 -0.2305 0.4066 0.0078 -0.0138 -0.1113 0.4157 0.0073 -0.1445 0.0213 0.0176 0.0132 -0.2109 -0.4444 -0.0009 -0.1658 -0.2852 0.0334 0.2839 -0.2076 0.1445 0.1005 -0.2166 -0.0272 0.0821 -0.0503 -0.0206 0.0894 0.0371 -0.0207 405. (0.00014) RY*(12) C 13 s( 0.45%)p43.77( 19.61%)d99.99( 71.99%) f17.74( 7.95%) 0.0000 0.0078 0.0627 0.0080 -0.0207 0.0063 0.0343 -0.0876 0.0064 0.1387 -0.2932 0.0238 0.0184 0.2847 0.1407 0.0822 0.1780 -0.4554 0.5155 0.2453 -0.0500 -0.1553 -0.2488 -0.1997 -0.2313 0.0500 -0.0674 -0.0262 -0.0661 0.0186 0.1165 406. (0.00010) RY*(13) C 13 s( 0.62%)p71.72( 44.47%)d60.27( 37.37%) f28.28( 17.54%) 407. (0.00009) RY*(14) C 13 s( 10.20%)p 5.56( 56.73%)d 1.83( 18.69%) f 1.41( 14.38%) 408. (0.00007) RY*(15) C 13 s( 2.43%)p22.41( 54.44%)d13.23( 32.13%) f 4.53( 11.01%) 409. (0.00003) RY*(16) C 13 s( 1.22%)p 1.86( 2.27%)d25.32( 30.86%) f53.86( 65.65%) 410. (0.00004) RY*(17) C 13 s( 0.82%)p33.69( 27.56%)d75.34( 61.62%) f12.23( 10.00%) 411. (0.00002) RY*(18) C 13 s( 1.08%)p20.12( 21.67%)d58.66( 63.17%) f13.07( 14.08%) 412. (0.00000) RY*(19) C 13 s( 97.65%)p 0.01( 1.13%)d 0.00( 0.35%) f 0.01( 0.87%) 413. (0.00001) RY*(20) C 13 s( 2.24%)p 3.27( 7.32%)d 8.13( 18.18%) f32.32( 72.26%) 414. (0.00001) RY*(21) C 13 s( 0.52%)p 2.14( 1.11%)d13.53( 7.02%) f99.99( 91.35%) 415. (0.00001) RY*(22) C 13 s( 0.13%)p26.33( 3.43%)d98.62( 12.86%) f99.99( 83.58%) 416. (0.00000) RY*(23) C 13 s( 0.04%)p27.28( 1.16%)d98.21( 4.18%) f99.99( 94.62%) 417. (0.00001) RY*(24) C 13 s( 0.45%)p12.60( 5.70%)d24.35( 11.01%) f99.99( 82.83%) 418. (0.00000) RY*(25) C 13 s( 0.55%)p 1.92( 1.06%)d43.33( 23.99%) f99.99( 74.39%) 419. (0.00000) RY*(26) C 13 s( 0.21%)p 4.14( 0.86%)d99.99( 52.93%) f99.99( 46.01%) 420. (0.00687) RY*( 1) C 14 s( 1.69%)p50.99( 85.98%)d 7.29( 12.29%) f 0.03( 0.05%) 0.0000 0.0018 0.1241 0.0382 0.0024 0.0056 0.2050 0.0060 -0.0070 -0.2373 -0.0073 0.0229 0.8715 0.0358 -0.0308 0.1242 -0.0937 0.1101 0.1026 -0.1092 -0.0134 0.0192 -0.0782 0.2376 0.0101 -0.0019 -0.0019 -0.0023 0.0123 0.0124 0.0078 421. (0.00194) RY*( 2) C 14 s( 1.27%)p64.48( 82.17%)d12.73( 16.22%) f 0.26( 0.33%) 0.0000 0.0041 0.1029 -0.0462 -0.0003 -0.0149 0.6720 0.1224 0.0185 -0.4526 -0.1858 0.0049 -0.3254 -0.0966 0.1588 -0.0325 -0.1485 0.0778 0.2756 -0.1184 0.0036 -0.0164 0.1102 -0.0738 -0.0266 0.0097 -0.0007 -0.0026 0.0401 0.0200 0.0229 422. (0.00139) RY*( 3) C 14 s( 2.01%)p39.68( 79.68%)d 8.82( 17.71%) f 0.30( 0.60%) 0.0000 0.0007 0.1383 -0.0307 0.0040 -0.0030 -0.5658 0.1239 -0.0026 -0.6759 0.0443 -0.0010 -0.0451 0.0195 0.1118 -0.0730 -0.2586 0.0279 -0.1406 -0.0087 -0.0228 0.2221 0.1238 -0.0813 0.0218 -0.0208 -0.0233 -0.0461 0.0166 0.0355 -0.0306 423. (0.00099) RY*( 4) C 14 s( 35.24%)p 0.47( 16.65%)d 1.32( 46.63%) f 0.04( 1.47%) 0.0000 0.0015 0.5922 -0.0405 0.0078 0.0124 -0.0002 -0.1113 -0.0069 0.2765 0.0951 -0.0037 0.1229 0.2308 0.3417 -0.1550 0.0375 0.0284 0.0689 -0.0577 0.0655 0.0056 0.4804 -0.2831 0.0888 -0.0067 0.0331 0.0190 0.0276 0.0390 0.0552 424. (0.00080) RY*( 5) C 14 s( 8.00%)p 2.03( 16.20%)d 9.28( 74.24%) f 0.20( 1.57%) 0.0000 -0.0160 0.2818 -0.0114 0.0132 -0.0192 0.2271 -0.1071 0.0179 -0.2989 0.0830 0.0031 -0.0159 0.0415 -0.2326 0.1390 0.4401 -0.3490 -0.4311 0.3820 -0.0343 -0.0617 0.1167 0.0560 0.0309 0.0779 -0.0815 -0.0063 -0.0366 -0.0168 -0.0181 425. (0.00033) RY*( 6) C 14 s( 0.52%)p 4.20( 2.17%)d99.99( 96.66%) f 1.27( 0.65%) 0.0000 0.0018 0.0511 0.0497 -0.0081 -0.0048 -0.0481 -0.0589 -0.0010 -0.0651 0.0118 0.0005 -0.0355 0.1011 0.0805 0.0507 -0.2089 0.3083 -0.2038 0.0983 -0.3646 -0.7957 -0.0356 -0.0199 0.0044 -0.0568 -0.0005 0.0328 0.0037 0.0433 -0.0184 426. (0.00017) RY*( 7) C 14 s( 18.74%)p 1.33( 24.84%)d 2.61( 48.91%) f 0.40( 7.51%) 0.0000 0.0032 0.4323 0.0011 -0.0227 -0.0147 0.0350 -0.2571 0.0198 -0.0432 0.1327 -0.0142 -0.2088 0.3424 -0.2494 -0.0368 -0.0533 0.1466 0.0027 -0.1959 0.1178 0.0999 -0.5807 0.0406 0.0682 -0.1548 0.1958 -0.0560 0.0399 -0.0493 -0.0316 427. (0.00014) RY*( 8) C 14 s( 20.68%)p 1.83( 37.92%)d 1.93( 39.97%) f 0.07( 1.43%) 0.0000 -0.0070 0.4518 0.0461 0.0210 0.0074 -0.1208 0.4154 -0.0074 0.1948 -0.2893 -0.0220 -0.0273 -0.2629 -0.5174 0.1475 -0.2404 -0.0577 0.1696 0.1027 -0.0574 -0.0531 0.0442 -0.0419 -0.0351 0.0445 -0.0457 -0.0221 -0.0732 0.0510 -0.0240 428. (0.00010) RY*( 9) C 14 s( 1.54%)p34.23( 52.73%)d27.40( 42.21%) f 2.29( 3.52%) 0.0000 -0.0038 -0.0476 0.1145 0.0013 0.0038 -0.0227 -0.6338 0.0018 -0.0494 0.1595 -0.0012 -0.0843 -0.3000 -0.3160 0.2183 -0.2235 0.1625 0.0685 -0.0534 0.1812 0.0040 0.3829 0.1059 -0.0072 0.0102 0.0572 -0.0158 -0.0116 0.1328 0.1173 429. (0.00006) RY*(10) C 14 s( 14.76%)p 0.41( 6.02%)d 5.14( 75.84%) f 0.23( 3.39%) 430. (0.00005) RY*(11) C 14 s( 40.04%)p 0.45( 18.02%)d 1.00( 39.92%) f 0.05( 2.01%) 431. (0.00005) RY*(12) C 14 s( 1.95%)p34.96( 68.34%)d 4.44( 8.67%) f10.76( 21.03%) 432. (0.00004) RY*(13) C 14 s( 14.42%)p 0.47( 6.77%)d 4.93( 71.14%) f 0.53( 7.67%) 433. (0.00002) RY*(14) C 14 s( 1.78%)p17.30( 30.87%)d33.75( 60.24%) f 3.98( 7.10%) 434. (0.00003) RY*(15) C 14 s( 8.43%)p 3.74( 31.52%)d 2.81( 23.73%) f 4.31( 36.31%) 435. (0.00001) RY*(16) C 14 s( 7.07%)p 1.61( 11.35%)d10.60( 74.87%) f 0.95( 6.71%) 436. (0.00000) RY*(17) C 14 s( 97.49%)p 0.00( 0.41%)d 0.02( 1.74%) f 0.00( 0.36%) 437. (0.00001) RY*(18) C 14 s( 2.06%)p 2.64( 5.43%)d42.65( 87.76%) f 2.31( 4.75%) 438. (0.00001) RY*(19) C 14 s( 7.57%)p 0.55( 4.16%)d11.30( 85.56%) f 0.36( 2.71%) 439. (0.00000) RY*(20) C 14 s( 6.63%)p 0.63( 4.15%)d 4.00( 26.54%) f 9.46( 62.68%) 440. (0.00001) RY*(21) C 14 s( 0.26%)p14.98( 3.96%)d30.94( 8.18%) f99.99( 87.60%) 441. (0.00001) RY*(22) C 14 s( 0.44%)p10.62( 4.69%)d14.02( 6.19%) f99.99( 88.67%) 442. (0.00000) RY*(23) C 14 s( 0.44%)p 4.35( 1.89%)d 8.48( 3.69%) f99.99( 93.98%) 443. (0.00000) RY*(24) C 14 s( 6.69%)p 0.43( 2.90%)d 2.54( 17.00%) f10.98( 73.41%) 444. (0.00000) RY*(25) C 14 s( 0.33%)p 1.62( 0.53%)d26.91( 8.90%) f99.99( 90.24%) 445. (0.00000) RY*(26) C 14 s( 0.01%)p88.52( 0.92%)d99.99( 4.90%) f99.99( 94.17%) 446. (0.00727) RY*( 1) C 15 s( 3.36%)p25.41( 85.36%)d 3.32( 11.14%) f 0.04( 0.14%) 0.0000 0.0036 0.1820 0.0194 -0.0080 0.0111 0.4393 -0.0354 -0.0157 -0.5490 0.0124 -0.0085 -0.5971 -0.0289 0.0378 -0.0019 0.1037 -0.1846 -0.1101 0.2046 0.0036 -0.0044 0.1053 0.0029 -0.0261 0.0082 -0.0145 0.0033 0.0143 0.0102 0.0123 447. (0.00218) RY*( 2) C 15 s( 13.55%)p 4.88( 66.16%)d 1.45( 19.70%) f 0.04( 0.58%) 0.0000 0.0002 0.3568 -0.0894 0.0136 -0.0135 0.3939 0.0655 0.0053 -0.2867 -0.0767 -0.0145 0.6305 0.1267 0.2791 -0.0503 -0.1377 0.0526 0.1375 -0.0367 -0.0084 0.0355 0.2464 -0.1121 0.0277 0.0300 -0.0243 -0.0076 -0.0177 0.0440 0.0358 448. (0.00166) RY*( 3) C 15 s( 35.37%)p 1.10( 38.91%)d 0.71( 24.95%) f 0.02( 0.76%) 0.0000 -0.0016 0.5789 -0.1360 0.0078 -0.0043 -0.5397 -0.0224 -0.0167 -0.1790 0.0633 0.0094 -0.2263 -0.0989 0.0134 0.0342 -0.2423 0.1559 0.3745 -0.0458 -0.0990 0.1139 -0.0057 0.0019 0.0056 0.0534 -0.0411 0.0250 0.0325 0.0303 0.0213 449. (0.00126) RY*( 4) C 15 s( 10.71%)p 5.14( 55.09%)d 3.14( 33.60%) f 0.06( 0.60%) 0.0000 -0.0058 0.3032 0.1227 -0.0099 0.0081 0.5123 -0.1355 0.0098 0.4680 0.0434 -0.0024 -0.1440 -0.1680 -0.1937 0.1097 -0.3372 -0.0103 0.2191 -0.2010 0.1140 -0.1462 -0.1685 0.1466 0.0195 -0.0045 -0.0262 -0.0476 0.0491 -0.0141 -0.0018 450. (0.00107) RY*( 5) C 15 s( 0.12%)p99.99( 30.21%)d99.99( 67.03%) f22.86( 2.64%) 0.0000 0.0152 0.0117 0.0276 0.0048 0.0156 -0.0423 0.0494 -0.0144 0.4245 -0.0924 0.0183 -0.3152 0.0951 0.5540 -0.2347 -0.0662 -0.0049 0.0045 0.0259 0.2054 -0.0293 0.3955 -0.3222 -0.0774 0.0373 -0.0625 -0.0364 -0.0365 0.0836 0.0737 451. (0.00055) RY*( 6) C 15 s( 45.52%)p 0.34( 15.45%)d 0.84( 38.17%) f 0.02( 0.86%) 0.0000 0.0037 -0.1814 0.6496 -0.0174 0.0039 -0.0361 0.1577 0.0104 -0.1723 0.2091 -0.0027 0.0309 -0.2320 0.2874 -0.0658 0.0138 -0.1561 0.3341 -0.2021 -0.2759 -0.1828 -0.0859 -0.0288 -0.0564 -0.0220 -0.0072 0.0453 0.0393 0.0353 0.0090 452. (0.00036) RY*( 7) C 15 s( 6.44%)p 2.83( 18.22%)d11.62( 74.78%) f 0.09( 0.56%) 0.0000 -0.0019 0.1931 -0.1646 0.0028 0.0068 -0.0898 -0.0687 0.0067 0.0612 -0.3421 0.0055 -0.0360 0.2173 -0.0904 -0.0088 0.2309 -0.4014 -0.0478 -0.3980 -0.3692 -0.4680 0.0905 -0.0298 -0.0024 0.0151 -0.0150 0.0129 -0.0615 -0.0022 -0.0345 453. (0.00035) RY*( 8) C 15 s( 20.87%)p 1.05( 21.95%)d 2.65( 55.41%) f 0.08( 1.77%) 0.0000 0.0039 0.4336 0.1424 -0.0198 -0.0123 0.0884 0.3677 0.0131 0.2708 0.0517 0.0095 0.0041 0.0076 0.1034 -0.1536 0.3452 0.0967 -0.3075 0.1223 -0.3219 0.2630 -0.3302 -0.0048 -0.0253 0.0815 -0.0004 0.0425 -0.0623 -0.0422 -0.0541 454. (0.00020) RY*( 9) C 15 s( 23.92%)p 0.64( 15.23%)d 2.43( 58.05%) f 0.12( 2.81%) 0.0000 0.0053 0.3277 0.3619 -0.0272 -0.0122 -0.2253 -0.2569 0.0131 -0.1005 0.0405 0.0081 0.1528 0.0067 0.0721 0.0506 0.0648 -0.0731 -0.3745 0.0538 0.5261 -0.3305 -0.1834 -0.0187 0.0204 -0.0058 -0.0211 0.0996 -0.0942 0.0348 0.0847 455. (0.00015) RY*(10) C 15 s( 2.82%)p24.01( 67.60%)d 7.51( 21.16%) f 2.99( 8.42%) 0.0000 0.0061 -0.0455 0.1357 0.0873 0.0003 -0.0071 0.4463 -0.0044 -0.0559 -0.0731 0.0049 -0.1474 0.6683 0.0607 0.1744 -0.0843 0.0782 0.1630 -0.0717 0.2251 -0.0604 -0.1298 0.2477 0.2692 0.0223 0.0093 0.0575 0.0320 -0.0715 -0.0414 456. (0.00012) RY*(11) C 15 s( 23.46%)p 0.33( 7.79%)d 2.55( 59.85%) f 0.38( 8.91%) 0.0000 -0.0194 0.1230 0.4679 -0.0114 -0.0030 -0.0378 0.1085 0.0088 0.0141 -0.2489 0.0058 0.0028 0.0489 -0.5275 -0.0674 0.0382 0.1725 -0.0173 0.0024 0.0230 0.1213 0.4778 -0.2016 -0.0769 -0.1026 0.1852 0.0405 0.1531 -0.1032 -0.0511 457. (0.00008) RY*(12) C 15 s( 3.97%)p 9.59( 38.09%)d13.43( 53.35%) f 1.16( 4.59%) 458. (0.00006) RY*(13) C 15 s( 3.67%)p 4.30( 15.79%)d19.39( 71.23%) f 2.53( 9.30%) 459. (0.00004) RY*(14) C 15 s( 4.88%)p 6.94( 33.87%)d 3.21( 15.64%) f 9.35( 45.61%) 460. (0.00003) RY*(15) C 15 s( 0.19%)p99.99( 20.35%)d99.99( 74.33%) f27.73( 5.13%) 461. (0.00003) RY*(16) C 15 s( 0.26%)p35.50( 9.30%)d99.99( 68.29%) f84.52( 22.15%) 462. (0.00000) RY*(17) C 15 s( 98.38%)p 0.01( 0.95%)d 0.01( 0.54%) f 0.00( 0.13%) 463. (0.00000) RY*(18) C 15 s( 0.02%)p99.99( 2.13%)d99.99( 96.44%) f71.26( 1.42%) 464. (0.00001) RY*(19) C 15 s( 0.03%)p99.99( 4.31%)d99.99( 94.32%) f38.77( 1.33%) 465. (0.00001) RY*(20) C 15 s( 0.77%)p 7.69( 5.94%)d23.04( 17.81%) f97.65( 75.48%) 466. (0.00001) RY*(21) C 15 s( 0.52%)p19.58( 10.18%)d30.73( 15.98%) f99.99( 73.31%) 467. (0.00001) RY*(22) C 15 s( 0.29%)p25.35( 7.29%)d36.31( 10.44%) f99.99( 81.99%) 468. (0.00000) RY*(23) C 15 s( 0.46%)p 7.59( 3.46%)d 7.83( 3.57%) f99.99( 92.52%) 469. (0.00001) RY*(24) C 15 s( 0.05%)p99.99( 20.65%)d99.99( 5.52%) f99.99( 73.78%) 470. (0.00000) RY*(25) C 15 s( 0.11%)p37.83( 4.19%)d47.12( 5.22%) f99.99( 90.48%) 471. (0.00000) RY*(26) C 15 s( 0.31%)p 5.92( 1.81%)d10.48( 3.20%) f99.99( 94.68%) 472. (0.00531) RY*( 1) C 16 s( 2.32%)p35.36( 82.21%)d 6.64( 15.43%) f 0.01( 0.03%) 0.0000 0.0063 0.1509 0.0200 0.0057 -0.0111 -0.4340 -0.0364 0.0124 0.4705 0.0237 0.0172 0.6372 0.0626 0.0489 -0.0271 0.1041 -0.2310 -0.1241 0.2576 0.0154 -0.0181 -0.0567 0.0375 -0.0044 0.0001 -0.0007 0.0011 0.0085 -0.0110 -0.0102 473. (0.00199) RY*( 2) C 16 s( 0.49%)p99.99( 82.46%)d34.03( 16.53%) f 1.08( 0.52%) 0.0000 0.0010 0.0628 -0.0302 0.0010 -0.0154 0.4519 0.1362 0.0144 -0.4094 -0.1397 -0.0204 0.6062 0.2152 -0.1356 0.1206 -0.0591 0.0372 0.0467 -0.0168 -0.0204 0.0173 -0.2830 0.2102 -0.0526 0.0194 -0.0299 -0.0044 -0.0334 0.0083 0.0012 474. (0.00131) RY*( 3) C 16 s( 0.27%)p99.99( 83.96%)d56.78( 15.17%) f 2.24( 0.60%) 0.0000 0.0004 0.0513 -0.0064 0.0005 -0.0124 -0.6360 0.1248 -0.0116 -0.6340 0.1273 -0.0002 0.0332 -0.0080 -0.0260 0.0127 -0.1907 0.0853 -0.1523 0.0460 0.2776 -0.0692 -0.0028 0.0053 -0.0100 0.0020 0.0164 0.0726 -0.0083 0.0123 -0.0113 475. (0.00098) RY*( 4) C 16 s( 11.79%)p 1.36( 16.04%)d 5.77( 68.06%) f 0.35( 4.10%) 0.0000 -0.0024 0.3433 0.0022 0.0096 0.0187 -0.1799 -0.0846 -0.0197 0.2130 0.0491 0.0238 -0.2556 -0.0806 -0.3982 0.2729 -0.1158 0.1162 0.1460 -0.0880 -0.0197 0.0388 -0.4943 0.3814 -0.1455 0.0416 -0.0575 -0.0050 -0.0049 0.0903 0.0811 476. (0.00074) RY*( 5) C 16 s( 57.64%)p 0.05( 2.64%)d 0.66( 37.96%) f 0.03( 1.77%) 0.0000 -0.0098 0.7504 -0.1134 0.0159 -0.0032 0.0610 -0.0733 0.0054 0.0020 0.0396 -0.0152 0.1235 0.0137 -0.0233 -0.0751 -0.2045 0.1633 0.2447 -0.1914 -0.0114 -0.0038 0.3406 -0.3037 0.0649 -0.0718 0.0792 -0.0099 -0.0166 -0.0297 -0.0278 477. (0.00031) RY*( 6) C 16 s( 0.08%)p11.83( 0.94%)d99.99( 98.38%) f 7.61( 0.60%) 0.0000 -0.0003 0.0076 0.0261 0.0072 0.0058 0.0240 0.0421 0.0051 0.0402 0.0462 0.0002 -0.0125 0.0552 -0.0067 0.0427 -0.2839 -0.4248 -0.2539 -0.4383 -0.1937 -0.6487 0.0331 0.0699 -0.0196 0.0555 0.0247 0.0190 -0.0116 0.0052 0.0378 478. (0.00021) RY*( 7) C 16 s( 23.99%)p 0.99( 23.65%)d 1.98( 47.59%) f 0.20( 4.77%) 0.0000 0.0084 0.4810 0.0246 -0.0889 0.0133 0.1155 0.1158 -0.0142 -0.1092 -0.0398 -0.0070 -0.2964 0.3286 0.2025 -0.0989 0.3801 -0.1533 -0.4362 0.1832 0.0068 0.0050 -0.1700 0.0653 0.1096 0.0513 -0.0534 0.0168 0.1643 -0.0480 -0.0241 479. (0.00015) RY*( 8) C 16 s( 4.27%)p18.17( 77.58%)d 1.79( 7.66%) f 2.46( 10.50%) 0.0000 0.0029 0.1358 0.1516 -0.0354 -0.0081 0.2013 -0.3484 0.0057 -0.1850 0.4637 -0.0182 0.1299 -0.5893 0.0744 -0.0732 0.1356 -0.0946 -0.1725 0.0733 -0.0462 0.0073 -0.0317 0.0014 -0.1448 0.1766 -0.1943 0.0228 -0.0305 0.0772 0.0876 480. (0.00008) RY*( 9) C 16 s( 1.02%)p13.76( 14.10%)d78.21( 80.15%) f 4.61( 4.73%) 481. (0.00005) RY*(10) C 16 s( 25.68%)p 1.59( 40.83%)d 0.98( 25.28%) f 0.32( 8.22%) 482. (0.00003) RY*(11) C 16 s( 5.91%)p 2.06( 12.18%)d 4.09( 24.16%) f 9.77( 57.75%) 483. (0.00003) RY*(12) C 16 s( 4.29%)p 1.45( 6.23%)d20.00( 85.76%) f 0.87( 3.72%) 484. (0.00001) RY*(13) C 16 s( 0.32%)p22.14( 7.11%)d99.99( 87.76%) f14.97( 4.81%) 485. (0.00001) RY*(14) C 16 s( 50.21%)p 0.45( 22.73%)d 0.45( 22.78%) f 0.09( 4.28%) 486. (0.00000) RY*(15) C 16 s( 0.07%)p99.99( 9.11%)d99.99( 90.81%) f 0.25( 0.02%) 487. (0.00001) RY*(16) C 16 s( 3.82%)p 5.07( 19.37%)d20.01( 76.41%) f 0.11( 0.40%) 488. (0.00000) RY*(17) C 16 s( 98.36%)p 0.00( 0.24%)d 0.01( 1.32%) f 0.00( 0.08%) 489. (0.00000) RY*(18) C 16 s( 0.84%)p 4.71( 3.97%)d99.99( 93.49%) f 2.01( 1.70%) 490. (0.00001) RY*(19) C 16 s( 1.65%)p51.33( 84.80%)d 6.22( 10.28%) f 1.98( 3.28%) 491. (0.00000) RY*(20) C 16 s( 1.23%)p 2.40( 2.95%)d27.32( 33.53%) f50.76( 62.30%) 492. (0.00000) RY*(21) C 16 s( 0.07%)p17.15( 1.28%)d99.99( 24.00%) f99.99( 74.65%) 493. (0.00000) RY*(22) C 16 s( 0.37%)p 2.74( 1.03%)d68.66( 25.74%) f99.99( 72.86%) 494. (0.00000) RY*(23) C 16 s( 0.00%)p 1.00( 0.88%)d 0.40( 0.35%) f99.99( 98.77%) 495. (0.00000) RY*(24) C 16 s( 0.91%)p 3.52( 3.19%)d 8.63( 7.81%) f97.30( 88.09%) 496. (0.00000) RY*(25) C 16 s( 3.95%)p 0.06( 0.22%)d 0.49( 1.93%) f23.76( 93.89%) 497. (0.00000) RY*(26) C 16 s( 0.49%)p 1.34( 0.65%)d 2.74( 1.34%) f99.99( 97.52%) 498. (0.00566) RY*( 1) C 17 s( 1.99%)p42.25( 84.21%)d 6.88( 13.71%) f 0.04( 0.09%) 0.0000 0.0054 0.1383 0.0276 0.0040 -0.0024 -0.1607 0.0189 0.0026 0.1017 -0.0319 -0.0244 -0.8959 -0.0377 -0.0585 0.1342 0.0322 0.0682 -0.0349 -0.0609 0.0051 0.0118 -0.1552 0.2842 0.0173 -0.0128 0.0173 -0.0022 0.0035 0.0057 0.0064 499. (0.00189) RY*( 2) C 17 s( 0.80%)p99.99( 93.14%)d 7.35( 5.91%) f 0.18( 0.15%) 0.0000 -0.0031 -0.0515 0.0733 -0.0018 0.0227 -0.6064 -0.1973 -0.0224 0.6790 0.1867 -0.0122 0.1448 0.0815 0.0040 -0.0176 -0.1156 0.1033 0.1312 -0.1050 0.0087 -0.0214 0.0679 -0.0368 -0.0117 0.0130 -0.0186 -0.0027 0.0017 0.0184 0.0217 500. (0.00136) RY*( 3) C 17 s( 0.02%)p99.99( 84.82%)d99.99( 14.58%) f25.08( 0.58%) 0.0000 -0.0013 0.0056 0.0141 -0.0009 0.0068 0.6767 -0.0445 0.0073 0.6180 -0.0722 -0.0002 -0.0340 0.0046 -0.0454 0.0346 -0.2387 0.1097 -0.2177 0.0896 -0.1321 -0.0159 0.0041 0.0183 0.0014 0.0349 0.0226 0.0181 0.0001 -0.0386 0.0476 501. (0.00105) RY*( 4) C 17 s( 51.94%)p 0.13( 6.90%)d 0.77( 39.94%) f 0.02( 1.22%) 0.0000 -0.0012 0.7205 -0.0121 0.0130 0.0142 -0.0503 -0.1454 -0.0111 0.1097 0.1384 0.0003 0.0524 -0.1050 0.0399 -0.0375 0.3478 -0.2582 -0.3495 0.2160 0.0770 0.0198 0.1330 -0.1265 -0.0022 -0.0577 0.0697 -0.0156 -0.0229 0.0432 0.0374 502. (0.00061) RY*( 5) C 17 s( 6.29%)p 1.72( 10.83%)d12.82( 80.66%) f 0.35( 2.22%) 0.0000 -0.0109 0.2478 0.0064 0.0364 -0.0209 0.1346 -0.0467 0.0201 -0.1124 0.1151 0.0041 -0.2471 0.0145 0.1162 -0.1661 -0.1650 0.2808 0.2772 -0.3091 -0.0759 -0.0789 0.5332 -0.4367 -0.1401 0.0094 -0.0328 0.0120 -0.0145 -0.0020 -0.0327 503. (0.00029) RY*( 6) C 17 s( 1.68%)p 3.05( 5.12%)d54.98( 92.34%) f 0.51( 0.86%) 0.0000 0.0056 0.0086 0.1284 -0.0138 -0.0079 -0.0050 0.0385 -0.0032 -0.0277 0.1823 -0.0042 0.0291 -0.1214 0.2492 0.0043 0.1620 0.1372 0.0853 0.1864 -0.4729 -0.7257 -0.1161 0.1020 0.0553 -0.0150 0.0243 -0.0506 0.0018 0.0200 -0.0422 504. (0.00021) RY*( 7) C 17 s( 3.43%)p 8.24( 28.29%)d19.25( 66.09%) f 0.63( 2.18%) 0.0000 -0.0126 0.1367 -0.1233 -0.0169 0.0124 -0.1571 -0.0755 -0.0110 -0.0465 -0.4940 0.0158 0.0718 -0.0256 -0.6625 0.2436 -0.0308 0.1525 -0.0296 0.0846 -0.1291 -0.2880 0.1090 -0.1377 -0.0486 0.0766 -0.0913 -0.0010 0.0544 -0.0193 0.0436 505. (0.00019) RY*( 8) C 17 s( 18.62%)p 2.94( 54.80%)d 1.25( 23.34%) f 0.17( 3.25%) 0.0000 -0.0001 0.4161 0.1132 -0.0130 0.0040 0.0138 0.6680 -0.0060 0.1438 -0.0291 0.0136 0.1642 -0.2297 -0.0809 -0.0610 -0.0992 0.0530 0.3256 -0.1328 0.0928 0.0465 -0.2663 0.0716 -0.0262 0.0803 -0.1383 -0.0407 0.0248 -0.0152 -0.0609 506. (0.00015) RY*( 9) C 17 s( 7.20%)p 7.05( 50.77%)d 5.15( 37.06%) f 0.69( 4.97%) 0.0000 0.0050 0.2583 -0.0080 -0.0719 -0.0052 0.1325 -0.5499 0.0090 -0.1965 0.3269 0.0176 0.1178 -0.1671 -0.2032 0.0505 -0.2513 0.1947 0.1820 -0.1557 0.0362 0.0564 -0.3865 0.1203 0.1927 -0.0284 0.0002 -0.0003 0.0950 0.0239 0.0469 507. (0.00006) RY*(10) C 17 s( 1.11%)p 7.20( 8.03%)d79.66( 88.76%) f 1.88( 2.10%) 508. (0.00007) RY*(11) C 17 s( 0.29%)p99.99( 54.54%)d99.99( 42.78%) f 8.32( 2.39%) 509. (0.00005) RY*(12) C 17 s( 31.54%)p 0.88( 27.72%)d 0.85( 26.70%) f 0.44( 14.04%) 510. (0.00004) RY*(13) C 17 s( 18.93%)p 0.78( 14.71%)d 3.27( 61.84%) f 0.24( 4.52%) 511. (0.00002) RY*(14) C 17 s( 1.65%)p 5.75( 9.46%)d38.68( 63.64%) f15.35( 25.26%) 512. (0.00000) RY*(15) C 17 s( 0.13%)p56.82( 7.22%)d99.99( 91.85%) f 6.37( 0.81%) 513. (0.00001) RY*(16) C 17 s( 0.93%)p 9.09( 8.48%)d97.00( 90.43%) f 0.17( 0.16%) 514. (0.00000) RY*(17) C 17 s( 4.50%)p 0.54( 2.42%)d20.13( 90.50%) f 0.57( 2.58%) 515. (0.00001) RY*(18) C 17 s( 43.49%)p 0.69( 29.94%)d 0.61( 26.45%) f 0.00( 0.12%) 516. (0.00000) RY*(19) C 17 s( 96.78%)p 0.01( 0.59%)d 0.02( 1.99%) f 0.01( 0.63%) 517. (0.00001) RY*(20) C 17 s( 0.07%)p38.26( 2.53%)d99.99( 13.93%) f99.99( 83.48%) 518. (0.00000) RY*(21) C 17 s( 4.62%)p 1.75( 8.08%)d 2.74( 12.67%) f16.14( 74.62%) 519. (0.00000) RY*(22) C 17 s( 3.36%)p 1.02( 3.44%)d 0.70( 2.35%) f27.02( 90.85%) 520. (0.00000) RY*(23) C 17 s( 0.09%)p11.75( 1.00%)d38.78( 3.31%) f99.99( 95.60%) 521. (0.00000) RY*(24) C 17 s( 0.02%)p42.62( 0.87%)d99.99( 4.01%) f99.99( 95.10%) 522. (0.00000) RY*(25) C 17 s( 0.44%)p 1.48( 0.65%)d 6.26( 2.75%) f99.99( 96.17%) 523. (0.00000) RY*(26) C 17 s( 0.13%)p13.96( 1.83%)d15.66( 2.06%) f99.99( 95.98%) 524. (0.00540) RY*( 1) C 18 s( 3.65%)p22.59( 82.39%)d 3.81( 13.90%) f 0.02( 0.06%) 0.0000 0.0062 0.1866 0.0397 0.0068 -0.0161 -0.6156 -0.0411 0.0171 0.6166 0.0252 -0.0066 -0.2476 -0.0216 0.1331 -0.1801 -0.0672 0.1179 0.0687 -0.1334 0.0115 -0.0087 0.0475 -0.2132 0.0119 0.0012 -0.0003 0.0016 0.0029 -0.0166 -0.0145 525. (0.00226) RY*( 2) C 18 s( 0.01%)p99.99( 75.91%)d99.99( 23.54%) f37.07( 0.53%) 0.0000 0.0011 0.0105 -0.0056 0.0003 -0.0039 0.1455 0.0553 0.0060 -0.1795 -0.0779 0.0255 -0.7834 -0.2868 -0.1162 0.0746 -0.2302 0.1473 0.2358 -0.1613 -0.0344 0.0193 -0.2023 0.1325 -0.0239 0.0358 -0.0396 -0.0004 -0.0403 0.0150 0.0047 526. (0.00117) RY*( 3) C 18 s( 0.03%)p99.99( 85.53%)d99.99( 13.83%) f21.84( 0.60%) 0.0000 -0.0015 0.0115 0.0119 0.0006 0.0116 0.6422 -0.1166 0.0097 0.6458 -0.1096 -0.0037 0.0056 0.0064 -0.0279 0.0102 -0.0939 0.0213 -0.0685 -0.0024 -0.3379 0.0964 0.0038 0.0012 0.0038 -0.0459 -0.0400 0.0377 -0.0206 0.0152 -0.0159 527. (0.00087) RY*( 4) C 18 s( 18.52%)p 1.07( 19.87%)d 3.21( 59.43%) f 0.12( 2.17%) 0.0000 -0.0042 0.4296 -0.0202 0.0155 0.0059 -0.1110 -0.0448 -0.0098 0.0703 0.0509 -0.0317 0.4182 -0.0295 -0.3499 0.2481 -0.2727 0.1679 0.2053 -0.2204 0.0295 0.0120 -0.3569 0.2978 0.0154 0.0676 -0.0509 -0.0016 -0.0998 0.0528 0.0396 528. (0.00080) RY*( 5) C 18 s( 45.64%)p 0.23( 10.27%)d 0.94( 42.74%) f 0.03( 1.35%) 0.0000 -0.0089 0.6646 -0.1194 0.0193 -0.0005 0.0298 -0.0885 0.0019 -0.0203 0.0856 0.0231 -0.2856 0.0643 -0.1968 0.1205 0.3160 -0.2640 -0.3406 0.2965 0.0078 -0.0152 -0.0214 0.0019 0.0467 -0.0076 0.0085 0.0065 0.1054 -0.0050 0.0005 529. (0.00032) RY*( 6) C 18 s( 0.42%)p 1.31( 0.55%)d99.99( 98.43%) f 1.45( 0.61%) 0.0000 0.0001 0.0635 0.0093 -0.0075 0.0071 0.0148 -0.0371 0.0026 -0.0201 0.0311 -0.0010 0.0330 -0.0366 0.0325 0.0515 0.2652 0.6715 0.3062 0.5518 -0.1588 -0.1822 0.0162 -0.0487 -0.0092 0.0213 0.0479 0.0445 -0.0270 -0.0065 0.0221 530. (0.00020) RY*( 7) C 18 s( 24.31%)p 0.64( 15.55%)d 2.28( 55.46%) f 0.19( 4.69%) 0.0000 0.0029 0.4717 -0.0976 -0.1050 0.0190 0.2031 -0.0980 -0.0159 -0.1876 -0.1748 0.0021 0.1110 -0.1610 0.1965 -0.1495 -0.2841 0.0125 0.2464 -0.1143 0.1346 -0.0657 0.5148 -0.2270 -0.0606 -0.1296 0.0871 -0.0195 -0.0645 -0.0798 -0.0891 531. (0.00017) RY*( 8) C 18 s( 7.62%)p 4.58( 34.86%)d 6.67( 50.82%) f 0.88( 6.70%) 0.0000 0.0117 0.2323 0.1417 -0.0448 -0.0067 0.1360 -0.0148 0.0024 -0.1258 0.4709 0.0133 -0.0565 0.2981 0.5899 -0.1472 0.0288 0.1162 -0.0316 -0.1795 -0.1214 0.1327 -0.1878 0.1528 -0.1569 0.1093 -0.0961 -0.0026 -0.1420 -0.0236 0.0227 532. (0.00014) RY*( 9) C 18 s( 0.59%)p89.85( 52.94%)d51.27( 30.21%) f27.60( 16.26%) 0.0000 0.0066 0.0659 0.0388 -0.0022 -0.0051 0.0131 0.1560 -0.0017 -0.0007 0.1859 -0.0233 0.1784 -0.6618 0.2441 -0.1804 -0.0210 -0.1851 0.0185 0.1595 -0.1301 0.0807 -0.3470 -0.0753 0.2696 -0.1375 0.1935 -0.0179 0.1768 -0.0445 0.0015 533. (0.00006) RY*(10) C 18 s( 0.77%)p36.62( 28.16%)d86.30( 66.37%) f 6.11( 4.70%) 534. (0.00004) RY*(11) C 18 s( 57.85%)p 0.14( 8.12%)d 0.43( 24.73%) f 0.16( 9.30%) 535. (0.00003) RY*(12) C 18 s( 7.81%)p 3.86( 30.13%)d 7.22( 56.39%) f 0.72( 5.67%) 536. (0.00003) RY*(13) C 18 s( 0.58%)p 1.41( 0.82%)d99.99( 63.31%) f60.94( 35.30%) 537. (0.00000) RY*(14) C 18 s( 0.55%)p17.84( 9.87%)d99.99( 88.84%) f 1.34( 0.74%) 538. (0.00001) RY*(15) C 18 s( 3.01%)p 7.36( 22.15%)d24.61( 74.10%) f 0.24( 0.74%) 539. (0.00001) RY*(16) C 18 s( 6.76%)p11.55( 78.06%)d 2.09( 14.13%) f 0.16( 1.05%) 540. (0.00000) RY*(17) C 18 s( 0.02%)p99.99( 1.92%)d99.99( 97.96%) f 6.35( 0.11%) 541. (0.00000) RY*(18) C 18 s( 96.77%)p 0.02( 2.03%)d 0.01( 1.09%) f 0.00( 0.11%) 542. (0.00000) RY*(19) C 18 s( 14.98%)p 0.64( 9.65%)d 5.01( 75.00%) f 0.02( 0.36%) 543. (0.00001) RY*(20) C 18 s( 0.79%)p11.95( 9.44%)d23.76( 18.77%) f89.84( 70.99%) 544. (0.00000) RY*(21) C 18 s( 4.41%)p 1.90( 8.38%)d 1.70( 7.49%) f18.10( 79.73%) 545. (0.00000) RY*(22) C 18 s( 4.30%)p 1.59( 6.82%)d 1.61( 6.91%) f19.09( 81.98%) 546. (0.00000) RY*(23) C 18 s( 0.02%)p29.97( 0.56%)d56.70( 1.06%) f99.99( 98.37%) 547. (0.00000) RY*(24) C 18 s( 0.20%)p20.15( 4.01%)d63.19( 12.58%) f99.99( 83.21%) 548. (0.00000) RY*(25) C 18 s( 0.35%)p 0.35( 0.12%)d 3.69( 1.28%) f99.99( 98.25%) 549. (0.00000) RY*(26) C 18 s( 0.11%)p19.35( 2.18%)d11.83( 1.33%) f99.99( 96.37%) 550. (0.00051) RY*( 1) H 19 s( 97.98%)p 0.02( 2.02%) 0.0015 0.9899 0.0027 -0.0766 0.0251 -0.1170 551. (0.00022) RY*( 2) H 19 s( 98.76%)p 0.01( 1.24%) -0.0010 0.0002 0.9938 0.0765 -0.0697 -0.0408 552. (0.00008) RY*( 3) H 19 s( 0.34%)p99.99( 99.66%) 553. (0.00006) RY*( 4) H 19 s( 0.98%)p99.99( 99.02%) 554. (0.00002) RY*( 5) H 19 s( 1.99%)p49.26( 98.01%) 555. (0.00130) RY*( 1) H 20 s( 99.53%)p 0.00( 0.47%) 0.0013 0.9977 0.0011 0.0076 0.0520 0.0437 556. (0.00035) RY*( 2) H 20 s( 94.55%)p 0.06( 5.45%) 0.0009 -0.0048 0.9723 -0.1224 -0.0673 0.1871 557. (0.00011) RY*( 3) H 20 s( 2.14%)p45.64( 97.86%) 0.0008 -0.0414 0.1405 0.6867 0.7115 -0.0258 558. (0.00005) RY*( 4) H 20 s( 2.27%)p43.10( 97.73%) 559. (0.00003) RY*( 5) H 20 s( 1.54%)p64.07( 98.46%) 560. (0.00033) RY*( 1) H 21 s( 97.57%)p 0.02( 2.43%) 0.0027 0.9878 0.0012 0.0541 -0.0924 -0.1134 561. (0.00020) RY*( 2) H 21 s( 96.57%)p 0.04( 3.43%) -0.0015 0.0001 0.9827 -0.0994 0.1019 -0.1184 562. (0.00009) RY*( 3) H 21 s( 3.38%)p28.62( 96.62%) 563. (0.00007) RY*( 4) H 21 s( 0.01%)p 1.00( 99.99%) 564. (0.00002) RY*( 5) H 21 s( 2.53%)p38.59( 97.47%) 565. (0.00041) RY*( 1) H 22 s( 97.66%)p 0.02( 2.34%) -0.0021 0.9882 0.0007 0.0270 -0.0268 -0.1480 566. (0.00018) RY*( 2) H 22 s( 99.08%)p 0.01( 0.92%) -0.0017 -0.0059 0.9954 -0.0551 -0.0715 -0.0317 567. (0.00009) RY*( 3) H 22 s( 0.51%)p99.99( 99.49%) 568. (0.00008) RY*( 4) H 22 s( 0.61%)p99.99( 99.39%) 569. (0.00002) RY*( 5) H 22 s( 2.18%)p44.96( 97.82%) 570. (0.00030) RY*( 1) H 23 s( 97.88%)p 0.02( 2.12%) -0.0026 0.9893 0.0024 -0.0798 0.1152 -0.0393 571. (0.00020) RY*( 2) H 23 s( 99.86%)p 0.00( 0.14%) -0.0018 -0.0060 0.9993 -0.0365 0.0060 0.0028 572. (0.00007) RY*( 3) H 23 s( 0.09%)p99.99( 99.91%) 573. (0.00005) RY*( 4) H 23 s( 0.01%)p 1.00( 99.99%) 574. (0.00002) RY*( 5) H 23 s( 2.21%)p44.31( 97.79%) 575. (0.00058) RY*( 1) H 24 s( 95.96%)p 0.04( 4.04%) -0.0002 0.9796 0.0025 -0.1008 0.0187 -0.1729 576. (0.00017) RY*( 2) H 24 s( 71.85%)p 0.39( 28.15%) -0.0023 -0.0137 0.8476 0.0233 0.5296 -0.0219 577. (0.00008) RY*( 3) H 24 s( 16.98%)p 4.89( 83.02%) 578. (0.00006) RY*( 4) H 24 s( 11.05%)p 8.05( 88.95%) 579. (0.00002) RY*( 5) H 24 s( 4.18%)p22.90( 95.82%) 580. (0.00040) RY*( 1) H 25 s( 95.12%)p 0.05( 4.88%) -0.0021 0.9748 -0.0320 0.1253 -0.1538 -0.0972 581. (0.00018) RY*( 2) H 25 s( 72.17%)p 0.39( 27.83%) -0.0009 0.1052 0.8430 0.0793 0.5180 0.0605 582. (0.00008) RY*( 3) H 25 s( 13.70%)p 6.30( 86.30%) 583. (0.00007) RY*( 4) H 25 s( 13.49%)p 6.41( 86.51%) 584. (0.00002) RY*( 5) H 25 s( 5.55%)p17.01( 94.45%) 585. (0.00236) RY*( 1) C 26 s( 2.00%)p43.68( 87.18%)d 5.24( 10.46%) f 0.18( 0.36%) 0.0000 0.0045 0.1353 0.0402 -0.0016 -0.0174 -0.5893 0.0618 -0.0219 -0.5050 0.1629 0.0086 0.4783 -0.0976 0.0900 0.0900 -0.0962 -0.0537 -0.1538 -0.1778 -0.0734 -0.1231 -0.0178 0.0127 -0.0162 -0.0019 -0.0270 -0.0173 0.0351 0.0035 -0.0327 586. (0.00158) RY*( 2) C 26 s( 3.15%)p14.35( 45.20%)d15.88( 50.04%) f 0.51( 1.61%) 0.0000 -0.0035 0.1760 0.0218 0.0064 -0.0124 -0.4306 -0.0317 0.0099 0.0520 -0.0072 -0.0081 -0.5070 -0.0736 -0.1906 0.1178 0.0959 -0.3612 -0.2420 0.4469 -0.1102 -0.1399 0.1331 -0.0535 -0.0148 0.0292 -0.0794 -0.0637 -0.0480 -0.0364 -0.0316 587. (0.00095) RY*( 3) C 26 s( 0.28%)p99.99( 57.14%)d99.99( 40.56%) f 7.24( 2.03%) 0.0000 0.0019 0.0403 0.0330 -0.0095 0.0010 -0.1852 -0.0381 -0.0027 0.5771 0.0930 -0.0044 0.4104 0.1596 -0.1551 -0.0355 0.0674 -0.1657 -0.1475 0.1226 -0.1276 0.1974 -0.4389 0.2521 -0.1070 0.0173 -0.0114 0.0010 -0.0142 -0.0784 0.0454 588. (0.00042) RY*( 4) C 26 s( 43.76%)p 0.82( 35.79%)d 0.42( 18.26%) f 0.05( 2.18%) 0.0000 0.0047 0.6510 0.1174 -0.0032 -0.0125 0.4256 -0.0322 0.0130 -0.2941 -0.2721 -0.0028 0.1140 0.0432 -0.2327 0.0864 0.0193 -0.1603 -0.1890 0.0104 -0.0174 0.1934 -0.0381 0.1411 -0.0203 -0.0225 -0.1348 -0.0325 0.0208 -0.0333 0.0114 589. (0.00026) RY*( 5) C 26 s( 7.19%)p 3.35( 24.09%)d 8.50( 61.14%) f 1.05( 7.58%) 0.0000 -0.0041 0.2020 0.1757 0.0153 0.0025 0.0021 -0.1850 -0.0126 0.2617 0.1230 -0.0168 0.2875 0.1999 0.1609 -0.3051 -0.1056 -0.1021 -0.1324 0.1034 0.1666 0.0432 0.4857 -0.4209 0.1670 -0.0026 -0.1030 -0.0480 -0.0265 0.1806 0.0401 590. (0.00017) RY*( 6) C 26 s( 0.03%)p99.99( 11.67%)d99.99( 81.64%) f99.99( 6.66%) 0.0000 -0.0089 -0.0026 -0.0043 0.0138 0.0014 0.1592 0.1229 -0.0038 0.0686 0.0589 0.0040 0.1715 -0.1965 0.0916 0.2506 -0.0129 0.5462 -0.3966 0.4544 0.1142 -0.2581 -0.0416 -0.0385 -0.0483 -0.1379 -0.1888 0.0837 -0.0304 -0.0381 -0.0157 591. (0.00015) RY*( 7) C 26 s( 22.50%)p 1.34( 30.10%)d 1.87( 42.07%) f 0.24( 5.33%) 0.0000 -0.0080 -0.1393 0.4525 0.0273 0.0040 -0.1084 -0.1397 -0.0159 -0.0118 -0.2406 0.0103 -0.1139 -0.4454 0.3745 -0.2307 -0.1077 -0.0277 -0.1233 0.0436 0.1182 0.3531 -0.0212 0.2422 -0.0521 -0.0667 -0.1177 0.0539 0.0868 -0.0830 0.1222 592. (0.00012) RY*( 8) C 26 s( 7.72%)p 6.01( 46.38%)d 5.49( 42.41%) f 0.45( 3.49%) 0.0000 -0.0063 -0.1603 0.2267 0.0077 -0.0152 0.2694 -0.0311 0.0108 -0.2459 0.5664 0.0096 -0.0871 -0.0311 0.0211 -0.0992 0.1459 -0.0259 -0.1898 0.0876 -0.4871 0.2281 -0.1465 -0.1933 -0.0021 0.0649 0.0302 -0.0698 -0.0990 0.0653 0.1042 593. (0.00008) RY*( 9) C 26 s( 35.75%)p 0.74( 26.63%)d 0.93( 33.22%) f 0.12( 4.39%) 594. (0.00008) RY*(10) C 26 s( 7.23%)p 4.41( 31.90%)d 7.95( 57.48%) f 0.47( 3.38%) 595. (0.00004) RY*(11) C 26 s( 14.09%)p 2.87( 40.44%)d 2.95( 41.61%) f 0.27( 3.86%) 596. (0.00004) RY*(12) C 26 s( 8.75%)p 2.02( 17.68%)d 7.56( 66.13%) f 0.85( 7.45%) 597. (0.00002) RY*(13) C 26 s( 2.39%)p 5.62( 13.45%)d29.21( 69.90%) f 5.96( 14.26%) 598. (0.00001) RY*(14) C 26 s( 26.01%)p 0.94( 24.47%)d 1.80( 46.86%) f 0.10( 2.67%) 599. (0.00001) RY*(15) C 26 s( 2.66%)p22.56( 60.08%)d10.27( 27.35%) f 3.72( 9.90%) 600. (0.00000) RY*(16) C 26 s( 1.37%)p 4.94( 6.79%)d66.54( 91.47%) f 0.27( 0.36%) 601. (0.00001) RY*(17) C 26 s( 1.34%)p 3.30( 4.41%)d70.32( 93.98%) f 0.20( 0.27%) 602. (0.00000) RY*(18) C 26 s( 99.26%)p 0.00( 0.47%)d 0.00( 0.21%) f 0.00( 0.07%) 603. (0.00001) RY*(19) C 26 s( 8.14%)p 2.13( 17.34%)d 9.11( 74.16%) f 0.04( 0.36%) 604. (0.00000) RY*(20) C 26 s( 0.82%)p 1.83( 1.50%)d 9.11( 7.47%) f99.99( 90.21%) 605. (0.00000) RY*(21) C 26 s( 0.03%)p63.54( 2.09%)d68.71( 2.26%) f99.99( 95.62%) 606. (0.00000) RY*(22) C 26 s( 2.76%)p 0.53( 1.46%)d 7.86( 21.69%) f26.86( 74.09%) 607. (0.00000) RY*(23) C 26 s( 0.13%)p50.00( 6.27%)d12.14( 1.52%) f99.99( 92.09%) 608. (0.00000) RY*(24) C 26 s( 0.34%)p 5.51( 1.88%)d10.56( 3.61%) f99.99( 94.16%) 609. (0.00000) RY*(25) C 26 s( 1.02%)p 4.76( 4.83%)d 6.57( 6.67%) f86.19( 87.48%) 610. (0.00000) RY*(26) C 26 s( 1.30%)p 0.91( 1.18%)d 5.65( 7.37%) f69.08( 90.14%) 611. (0.00269) RY*( 1) C 27 s( 7.65%)p10.80( 82.57%)d 1.22( 9.31%) f 0.06( 0.48%) 0.0000 0.0045 0.2699 0.0600 -0.0014 0.0190 0.6098 -0.0534 -0.0141 -0.6298 0.1210 0.0005 -0.1959 0.0282 -0.0550 -0.1739 -0.0474 -0.0387 0.0977 0.0569 -0.0273 -0.1721 -0.0260 -0.1106 0.0318 -0.0190 0.0169 0.0468 0.0144 -0.0202 -0.0181 612. (0.00181) RY*( 2) C 27 s( 1.24%)p45.17( 56.19%)d33.51( 41.68%) f 0.71( 0.89%) 0.0000 -0.0017 0.1107 -0.0105 0.0080 0.0093 0.4756 0.0340 0.0158 0.3446 -0.0090 0.0036 0.4622 0.0409 0.2579 -0.2589 0.0064 -0.2039 0.0745 -0.2885 -0.2296 0.1077 -0.0794 0.2868 0.0361 -0.0061 0.0289 0.0517 0.0097 0.0596 0.0189 613. (0.00100) RY*( 3) C 27 s( 0.48%)p99.99( 54.36%)d89.58( 43.39%) f 3.65( 1.77%) 0.0000 -0.0023 0.0634 -0.0273 0.0084 -0.0001 -0.1661 -0.0041 0.0045 -0.2592 -0.0809 -0.0043 0.6466 0.1553 -0.1353 0.0125 -0.0165 0.1369 0.2884 -0.2027 0.2375 -0.1952 0.3882 -0.1642 -0.0422 0.0194 -0.0710 0.0591 -0.0115 -0.0571 -0.0599 614. (0.00054) RY*( 4) C 27 s( 33.18%)p 0.91( 30.30%)d 1.07( 35.38%) f 0.03( 1.14%) 0.0000 0.0024 0.5628 0.1224 -0.0089 0.0153 -0.4422 0.0061 0.0225 -0.2880 -0.1492 0.0011 0.0166 0.0350 0.1582 -0.0072 -0.0408 -0.2196 0.0704 0.0136 -0.3494 0.3803 -0.0202 0.0808 0.0430 0.0054 -0.0365 0.0629 0.0064 -0.0320 0.0563 615. (0.00034) RY*( 5) C 27 s( 2.75%)p11.26( 30.93%)d22.16( 60.88%) f 1.98( 5.43%) 0.0000 -0.0052 0.1357 0.0934 0.0174 -0.0027 0.0042 0.1172 -0.0038 0.2319 0.1695 0.0182 -0.4071 -0.2166 -0.1044 0.1416 -0.0331 -0.0996 0.4576 -0.5569 0.0250 -0.0144 0.1848 -0.1112 0.0139 0.0649 -0.0787 0.1571 -0.1156 -0.0710 0.0257 616. (0.00022) RY*( 6) C 27 s( 17.93%)p 0.41( 7.32%)d 3.64( 65.30%) f 0.53( 9.44%) 0.0000 -0.0075 0.2635 0.3310 0.0154 -0.0064 0.0004 0.0743 -0.0205 0.0884 -0.2197 -0.0139 0.0349 0.0987 -0.2739 0.1116 -0.0048 0.1317 0.1476 -0.0107 0.4045 -0.1085 -0.5118 0.2983 0.2611 0.0379 -0.0628 -0.0261 0.1346 0.0457 -0.0068 617. (0.00018) RY*( 7) C 27 s( 6.12%)p 2.41( 14.73%)d12.27( 75.10%) f 0.66( 4.05%) 0.0000 0.0020 0.1627 0.1863 -0.0009 0.0014 0.1886 0.0830 -0.0043 0.2103 -0.1618 0.0059 0.1037 -0.1538 -0.2242 0.2003 -0.1106 -0.6121 -0.1196 0.3251 0.2263 0.0476 0.2409 -0.2054 -0.1339 -0.1182 -0.0170 -0.0666 0.0126 -0.0576 0.0202 618. (0.00015) RY*( 8) C 27 s( 39.47%)p 1.02( 40.09%)d 0.45( 17.91%) f 0.06( 2.54%) 0.0000 -0.0085 -0.3640 0.5112 0.0277 0.0016 0.0021 0.1278 -0.0094 -0.0950 0.3898 -0.0018 0.0710 0.4673 -0.1739 0.1516 0.1267 -0.1521 0.1043 0.0386 -0.2121 0.1695 -0.0004 0.0231 0.0107 0.0081 0.0108 0.0162 -0.0204 0.0403 0.1510 619. (0.00010) RY*( 9) C 27 s( 1.78%)p21.91( 39.07%)d28.66( 51.11%) f 4.51( 8.04%) 620. (0.00004) RY*(10) C 27 s( 31.28%)p 0.61( 19.09%)d 1.33( 41.68%) f 0.25( 7.95%) 621. (0.00003) RY*(11) C 27 s( 7.37%)p 2.95( 21.75%)d 8.67( 63.93%) f 0.94( 6.94%) 622. (0.00003) RY*(12) C 27 s( 18.63%)p 2.27( 42.20%)d 1.86( 34.57%) f 0.25( 4.60%) 623. (0.00002) RY*(13) C 27 s( 0.60%)p26.54( 15.96%)d99.99( 74.78%) f14.41( 8.66%) 624. (0.00000) RY*(14) C 27 s( 99.55%)p 0.00( 0.29%)d 0.00( 0.14%) f 0.00( 0.02%) 625. (0.00000) RY*(15) C 27 s( 1.16%)p 4.63( 5.35%)d78.38( 90.69%) f 2.42( 2.80%) 626. (0.00000) RY*(16) C 27 s( 2.96%)p11.13( 32.90%)d21.37( 63.21%) f 0.32( 0.93%) 627. (0.00000) RY*(17) C 27 s( 8.90%)p 2.12( 18.91%)d 8.06( 71.79%) f 0.04( 0.40%) 628. (0.00000) RY*(18) C 27 s( 7.84%)p 8.36( 65.54%)d 3.36( 26.35%) f 0.03( 0.27%) 629. (0.00000) RY*(19) C 27 s( 5.98%)p 1.05( 6.28%)d14.62( 87.48%) f 0.04( 0.26%) 630. (0.00000) RY*(20) C 27 s( 0.81%)p 2.68( 2.16%)d20.91( 16.85%) f99.53( 80.19%) 631. (0.00000) RY*(21) C 27 s( 0.06%)p19.05( 1.09%)d63.35( 3.61%) f99.99( 95.25%) 632. (0.00000) RY*(22) C 27 s( 0.62%)p 2.67( 1.67%)d 5.53( 3.45%) f99.99( 94.26%) 633. (0.00000) RY*(23) C 27 s( 0.28%)p 3.60( 0.99%)d29.27( 8.07%) f99.99( 90.66%) 634. (0.00000) RY*(24) C 27 s( 0.14%)p62.52( 8.47%)d27.50( 3.73%) f99.99( 87.67%) 635. (0.00000) RY*(25) C 27 s( 2.68%)p 0.22( 0.58%)d 1.80( 4.83%) f34.33( 91.91%) 636. (0.00000) RY*(26) C 27 s( 0.55%)p 3.05( 1.67%)d 7.96( 4.36%) f99.99( 93.43%) 637. (0.00028) RY*( 1) H 28 s( 98.11%)p 0.02( 1.89%) -0.0024 0.9904 0.0114 -0.1167 0.0609 -0.0401 638. (0.00020) RY*( 2) H 28 s( 99.69%)p 0.00( 0.31%) -0.0023 -0.0182 0.9983 -0.0289 0.0456 -0.0124 639. (0.00007) RY*( 3) H 28 s( 0.07%)p99.99( 99.93%) 640. (0.00005) RY*( 4) H 28 s( 0.00%)p 1.00(100.00%) 641. (0.00002) RY*( 5) H 28 s( 2.18%)p44.91( 97.82%) 642. (0.00131) RY*( 1) H 29 s( 99.99%)p 0.00( 0.01%) 0.0013 0.9999 -0.0020 0.0096 -0.0011 -0.0042 643. (0.00028) RY*( 2) H 29 s( 96.52%)p 0.04( 3.48%) 0.0007 0.0032 0.9824 -0.0553 -0.0409 0.1735 644. (0.00008) RY*( 3) H 29 s( 0.35%)p99.99( 99.65%) 645. (0.00005) RY*( 4) H 29 s( 2.14%)p45.82( 97.86%) 646. (0.00002) RY*( 5) H 29 s( 1.03%)p95.75( 98.97%) 647. (0.00141) RY*( 1) H 30 s( 99.77%)p 0.00( 0.23%) 0.0009 0.9988 0.0016 -0.0195 0.0001 -0.0438 648. (0.00030) RY*( 2) H 30 s( 95.25%)p 0.05( 4.75%) 0.0017 -0.0091 0.9759 0.0713 0.0360 -0.2028 649. (0.00009) RY*( 3) H 30 s( 0.44%)p99.99( 99.56%) 650. (0.00005) RY*( 4) H 30 s( 1.57%)p62.79( 98.43%) 651. (0.00003) RY*( 5) H 30 s( 3.01%)p32.26( 96.99%) 652. (0.00071) RY*( 1) H 31 s( 96.59%)p 0.04( 3.41%) -0.0016 0.9828 0.0060 0.1773 -0.0377 0.0350 653. (0.00013) RY*( 2) H 31 s( 66.48%)p 0.50( 33.52%) -0.0062 -0.0782 0.8115 0.2823 -0.4972 0.0910 654. (0.00013) RY*( 3) H 31 s( 8.76%)p10.41( 91.24%) -0.0024 0.0229 0.2951 -0.1815 0.5181 0.7816 655. (0.00006) RY*( 4) H 31 s( 20.86%)p 3.79( 79.14%) 656. (0.00001) RY*( 5) H 31 s( 7.35%)p12.61( 92.65%) 657. (0.00082) RY*( 1) H 32 s( 96.32%)p 0.04( 3.68%) -0.0012 0.9814 0.0027 -0.0950 -0.1657 0.0186 658. (0.00014) RY*( 2) H 32 s( 2.66%)p36.54( 97.34%) -0.0004 0.0688 0.1480 -0.3460 0.6783 0.6274 659. (0.00011) RY*( 3) H 32 s( 81.53%)p 0.23( 18.47%) -0.0036 -0.0585 0.9011 0.0856 -0.3556 0.2255 660. (0.00006) RY*( 4) H 32 s( 17.44%)p 4.74( 82.56%) 661. (0.00002) RY*( 5) H 32 s( 2.09%)p46.85( 97.91%) 662. (0.00083) RY*( 1) H 33 s( 97.59%)p 0.02( 2.41%) -0.0013 0.9878 0.0041 0.1028 -0.1165 0.0011 663. (0.00014) RY*( 2) H 33 s( 0.29%)p99.99( 99.71%) -0.0018 -0.0368 0.0398 -0.2480 -0.5214 0.8147 664. (0.00011) RY*( 3) H 33 s( 69.80%)p 0.43( 30.20%) -0.0044 -0.0592 0.8334 0.0329 -0.4462 -0.3190 665. (0.00005) RY*( 4) H 33 s( 30.51%)p 2.28( 69.49%) 666. (0.00002) RY*( 5) H 33 s( 1.85%)p52.99( 98.15%) 667. (0.00069) RY*( 1) H 34 s( 97.47%)p 0.03( 2.53%) -0.0021 0.9872 -0.0028 -0.0408 0.0291 0.1511 668. (0.00019) RY*( 2) H 34 s( 59.24%)p 0.69( 40.76%) -0.0012 0.0204 0.7694 -0.0379 0.5891 -0.2432 669. (0.00005) RY*( 3) H 34 s( 36.83%)p 1.72( 63.17%) 670. (0.00006) RY*( 4) H 34 s( 4.18%)p22.94( 95.82%) 671. (0.00002) RY*( 5) H 34 s( 2.33%)p41.90( 97.67%) 672. (0.00042) RY*( 1) H 35 s( 93.10%)p 0.07( 6.90%) -0.0012 0.9647 -0.0173 -0.2571 -0.0495 0.0215 673. (0.00018) RY*( 2) H 35 s( 73.61%)p 0.36( 26.39%) -0.0013 0.0487 0.8566 0.0179 0.4915 -0.1485 674. (0.00008) RY*( 3) H 35 s( 19.23%)p 4.20( 80.77%) 675. (0.00005) RY*( 4) H 35 s( 6.17%)p15.20( 93.83%) 676. (0.00001) RY*( 5) H 35 s( 7.92%)p11.63( 92.08%) 677. (0.00035) RY*( 1) H 36 s( 96.57%)p 0.04( 3.43%) -0.0032 0.9827 0.0075 -0.0487 0.0110 -0.1782 678. (0.00019) RY*( 2) H 36 s( 99.32%)p 0.01( 0.68%) -0.0023 -0.0184 0.9964 -0.0428 0.0546 -0.0442 679. (0.00007) RY*( 3) H 36 s( 0.14%)p99.99( 99.86%) 680. (0.00007) RY*( 4) H 36 s( 0.25%)p99.99( 99.75%) 681. (0.00002) RY*( 5) H 36 s( 3.76%)p25.57( 96.24%) 682. (0.00034) RY*( 1) H 37 s( 96.99%)p 0.03( 3.01%) -0.0029 0.9848 0.0024 -0.1060 0.0576 0.1245 683. (0.00019) RY*( 2) H 37 s( 99.82%)p 0.00( 0.18%) -0.0018 -0.0083 0.9991 -0.0017 0.0265 0.0329 684. (0.00008) RY*( 3) H 37 s( 0.04%)p99.99( 99.96%) 685. (0.00008) RY*( 4) H 37 s( 0.04%)p99.99( 99.96%) 686. (0.00002) RY*( 5) H 37 s( 3.15%)p30.74( 96.85%) 687. (0.00629) RY*( 1) C 38 s( 1.36%)p68.36( 93.30%)d 3.72( 5.08%) f 0.18( 0.25%) 0.0000 0.0310 0.1081 -0.0313 -0.0058 0.0234 -0.8097 -0.0568 0.0004 0.0646 0.0033 -0.0149 0.5178 0.0345 0.0335 0.0031 0.0563 0.1012 0.0305 -0.0379 0.0546 -0.1530 0.0719 -0.0485 0.0284 -0.0027 0.0108 0.0069 -0.0062 -0.0386 -0.0010 688. (0.00342) RY*( 2) C 38 s( 41.65%)p 0.74( 30.66%)d 0.64( 26.82%) f 0.02( 0.87%) 0.0000 -0.0124 0.6401 0.0813 0.0015 -0.0367 -0.1229 -0.0589 -0.0179 -0.4527 -0.0523 0.0225 -0.2685 -0.0782 -0.1601 0.0721 -0.4287 0.1448 0.1015 -0.0562 0.0633 -0.0025 0.1067 -0.0619 0.0093 0.0656 0.0065 -0.0476 0.0086 0.0422 0.0114 689. (0.00216) RY*( 3) C 38 s( 29.82%)p 1.75( 52.12%)d 0.60( 17.82%) f 0.01( 0.23%) 0.0000 0.0054 0.5347 0.1111 0.0008 -0.0217 0.4280 0.0831 0.0011 0.1947 0.0074 0.0173 0.5366 0.0665 -0.0897 0.0083 0.1232 -0.0507 0.0550 -0.0127 0.2318 -0.1120 -0.2723 0.0934 -0.0144 -0.0088 -0.0182 -0.0286 -0.0064 0.0293 0.0010 690. (0.00149) RY*( 4) C 38 s( 4.73%)p18.04( 85.28%)d 2.06( 9.74%) f 0.05( 0.25%) 0.0000 -0.0039 0.2172 0.0078 0.0052 -0.0106 -0.1589 -0.0345 0.0230 0.8281 -0.0835 -0.0006 -0.3593 -0.0623 -0.2612 0.0352 -0.1252 0.0432 0.0593 0.0252 -0.0722 0.0243 -0.0064 -0.0213 0.0162 0.0164 0.0002 -0.0110 0.0279 0.0294 -0.0126 691. (0.00111) RY*( 5) C 38 s( 18.62%)p 0.05( 0.99%)d 4.21( 78.32%) f 0.11( 2.07%) 0.0000 0.0244 0.3904 0.1819 0.0071 0.0066 -0.0750 0.0087 0.0149 -0.0060 0.0021 -0.0100 -0.0616 -0.0008 0.4015 -0.0729 0.3389 -0.2142 -0.1819 0.0118 -0.6130 0.2144 0.0228 -0.0224 -0.0460 0.0270 -0.0272 -0.0547 0.0438 0.1104 0.0039 692. (0.00062) RY*( 6) C 38 s( 1.76%)p 3.59( 6.33%)d51.15( 90.17%) f 0.98( 1.73%) 0.0000 0.0028 0.1295 -0.0278 -0.0088 -0.0199 0.1225 0.0474 0.0345 0.1952 0.0409 0.0112 -0.0604 -0.0313 0.6361 -0.0279 -0.1056 0.0286 -0.0824 0.1377 0.3801 -0.1825 0.5111 -0.1398 0.0010 -0.0207 0.0143 0.0711 0.0343 -0.1011 0.0154 693. (0.00049) RY*( 7) C 38 s( 2.22%)p 2.37( 5.28%)d41.29( 91.84%) f 0.30( 0.66%) 0.0000 0.0148 -0.0073 0.1471 -0.0181 -0.0072 0.0359 0.1078 -0.0040 0.0194 -0.1274 -0.0048 -0.0523 0.1429 -0.0623 -0.2589 0.2292 -0.0122 0.3846 -0.6998 0.0580 0.0639 0.3665 0.1242 -0.0352 0.0075 0.0548 0.0200 -0.0340 -0.0216 -0.0167 694. (0.00035) RY*( 8) C 38 s( 5.91%)p 1.67( 9.90%)d14.11( 83.45%) f 0.12( 0.74%) 0.0000 0.0177 -0.0155 0.2411 -0.0215 0.0023 -0.0279 0.0936 -0.0128 -0.0861 -0.2103 -0.0004 -0.0922 0.1708 -0.1557 0.5219 0.3651 -0.1788 0.3835 0.3806 0.0377 -0.1340 0.2235 -0.1068 -0.0029 -0.0045 -0.0348 0.0041 0.0159 0.0001 0.0766 695. (0.00026) RY*( 9) C 38 s( 0.69%)p17.64( 12.12%)d99.99( 84.00%) f 4.66( 3.20%) 0.0000 0.0086 0.0644 0.0512 -0.0057 -0.0027 -0.0061 0.0072 -0.0337 -0.0567 0.3345 0.0035 -0.0587 0.0369 -0.2685 -0.6811 0.1865 0.0161 0.1603 0.4338 0.0024 -0.0936 0.1604 -0.1436 0.0227 0.0175 -0.1043 0.0597 -0.1175 0.0381 -0.0383 696. (0.00021) RY*(10) C 38 s( 4.03%)p 5.77( 23.27%)d16.47( 66.40%) f 1.56( 6.29%) 0.0000 0.0150 0.1580 -0.1228 -0.0074 -0.0141 -0.1919 0.1020 0.0022 -0.0985 0.1439 -0.0110 -0.3898 -0.0535 -0.0345 0.0289 0.4233 -0.1302 -0.3123 -0.0913 0.3241 -0.2860 -0.1824 0.3739 0.0915 -0.1653 0.1152 0.1052 -0.0455 0.0081 0.0263 697. (0.00013) RY*(11) C 38 s( 0.68%)p32.67( 22.35%)d99.99( 72.62%) f 6.36( 4.35%) 0.0000 -0.0116 -0.0408 0.0682 0.0198 -0.0032 -0.1287 0.2007 -0.0053 -0.0106 -0.2903 -0.0124 -0.1317 0.2544 0.3634 -0.2533 -0.2603 -0.0861 0.4040 0.1519 -0.0222 -0.1719 -0.4248 0.2409 -0.0240 -0.1408 -0.0490 0.1002 0.0472 0.0490 -0.0777 698. (0.00009) RY*(12) C 38 s( 49.84%)p 0.05( 2.59%)d 0.69( 34.44%) f 0.26( 13.13%) 699. (0.00009) RY*(13) C 38 s( 4.55%)p11.09( 50.53%)d 4.93( 22.47%) f 4.93( 22.45%) 700. (0.00006) RY*(14) C 38 s( 1.49%)p23.89( 35.55%)d38.37( 57.10%) f 3.94( 5.86%) 701. (0.00005) RY*(15) C 38 s( 15.98%)p 1.34( 21.34%)d 3.11( 49.75%) f 0.81( 12.93%) 702. (0.00003) RY*(16) C 38 s( 3.45%)p 1.57( 5.42%)d10.40( 35.86%) f16.03( 55.27%) 703. (0.00001) RY*(17) C 38 s( 6.67%)p 4.75( 31.68%)d 4.92( 32.85%) f 4.32( 28.80%) 704. (0.00001) RY*(18) C 38 s( 2.90%)p20.72( 60.10%)d12.24( 35.49%) f 0.52( 1.51%) 705. (0.00000) RY*(19) C 38 s( 91.41%)p 0.02( 1.54%)d 0.06( 5.56%) f 0.02( 1.50%) 706. (0.00001) RY*(20) C 38 s( 0.67%)p 5.46( 3.68%)d43.41( 29.23%) f98.63( 66.42%) 707. (0.00000) RY*(21) C 38 s( 0.76%)p 7.95( 6.03%)d 6.80( 5.16%) f99.99( 88.06%) 708. (0.00000) RY*(22) C 38 s( 0.25%)p 6.18( 1.54%)d15.48( 3.85%) f99.99( 94.37%) 709. (0.00001) RY*(23) C 38 s( 6.21%)p 0.46( 2.85%)d 4.74( 29.43%) f 9.91( 61.51%) 710. (0.00001) RY*(24) C 38 s( 0.24%)p49.88( 12.09%)d16.36( 3.96%) f99.99( 83.71%) 711. (0.00000) RY*(25) C 38 s( 4.15%)p 3.31( 13.71%)d 4.10( 17.03%) f15.70( 65.11%) 712. (0.00001) RY*(26) C 38 s( 0.07%)p99.99( 10.30%)d99.99( 10.98%) f99.99( 78.65%) 713. (0.00643) RY*( 1) C 39 s( 2.17%)p39.69( 86.17%)d 5.36( 11.63%) f 0.01( 0.03%) 0.0000 0.0022 0.1463 0.0171 -0.0026 -0.0104 -0.4379 0.0028 0.0143 0.7937 0.0316 0.0089 0.1964 -0.0019 0.1325 -0.2132 -0.0250 0.0890 -0.0943 0.1138 -0.0024 -0.1319 0.0188 -0.0716 0.0096 0.0026 -0.0060 -0.0008 -0.0010 0.0022 -0.0130 714. (0.00194) RY*( 2) C 39 s( 0.43%)p99.99( 82.51%)d38.48( 16.69%) f 0.85( 0.37%) 0.0000 0.0045 0.0656 0.0013 -0.0022 0.0155 -0.6131 -0.0765 0.0109 -0.4892 -0.0555 -0.0128 0.4363 0.1005 0.1672 -0.0676 0.2312 -0.0633 -0.1236 0.0585 -0.2124 0.1060 -0.0056 0.0427 0.0312 -0.0008 0.0286 -0.0367 0.0131 -0.0100 0.0166 715. (0.00132) RY*( 3) C 39 s( 29.87%)p 1.18( 35.20%)d 1.11( 33.14%) f 0.06( 1.79%) 0.0000 -0.0022 0.5181 -0.1739 0.0033 0.0019 0.3325 0.0373 -0.0007 0.1293 -0.0682 0.0044 0.4593 -0.0880 -0.2188 0.1850 0.1224 0.0235 0.2485 -0.0330 -0.3567 0.1794 -0.1032 -0.0295 -0.0047 0.0372 0.0208 -0.0725 0.0375 0.0654 -0.0715 716. (0.00128) RY*( 4) C 39 s( 20.71%)p 2.52( 52.15%)d 1.24( 25.58%) f 0.08( 1.55%) 0.0000 0.0003 0.4359 -0.1306 0.0013 -0.0035 -0.3151 0.0999 -0.0029 0.0112 -0.0356 -0.0003 -0.6317 0.1089 -0.3083 0.0461 0.1986 -0.1061 -0.0974 -0.0471 -0.1501 0.0291 -0.1373 0.2324 0.0276 -0.0275 -0.0661 -0.0523 0.0680 0.0480 -0.0023 717. (0.00084) RY*( 5) C 39 s( 0.44%)p45.42( 19.78%)d99.99( 77.90%) f 4.33( 1.88%) 0.0000 -0.0163 0.0508 -0.0387 0.0033 0.0212 -0.3256 0.1642 0.0112 -0.1201 0.0320 -0.0144 0.2123 -0.0593 -0.4183 0.2969 -0.3879 0.2043 0.1827 -0.2299 0.3305 -0.3359 -0.1194 0.0342 -0.0723 0.0013 0.0055 0.0102 -0.0584 0.0452 0.0895 718. (0.00034) RY*( 6) C 39 s( 0.02%)p99.99( 5.58%)d99.99( 94.01%) f15.68( 0.39%) 0.0000 0.0001 0.0026 0.0154 0.0020 0.0011 0.1141 0.0835 -0.0009 0.0188 0.0056 0.0025 0.1253 0.1403 0.1086 -0.3107 -0.1650 -0.2398 0.1616 -0.2751 -0.1836 -0.2931 0.2023 0.6962 -0.0215 0.0360 -0.0040 -0.0175 -0.0041 -0.0423 0.0046 719. (0.00017) RY*( 7) C 39 s( 26.09%)p 1.08( 28.23%)d 1.71( 44.63%) f 0.04( 1.05%) 0.0000 -0.0056 0.5087 0.0394 -0.0214 0.0092 0.1213 -0.3660 -0.0176 -0.1552 -0.2181 -0.0024 -0.0531 0.2424 0.2059 -0.0535 -0.5050 0.1522 -0.3038 0.0676 0.0614 -0.0843 0.0880 -0.0859 -0.0470 0.0266 0.0177 0.0216 -0.0487 -0.0132 -0.0656 720. (0.00016) RY*( 8) C 39 s( 18.75%)p 1.22( 22.90%)d 2.71( 50.74%) f 0.41( 7.61%) 0.0000 0.0045 0.4169 0.1162 -0.0127 0.0231 0.0386 0.3955 -0.0118 -0.1077 0.1206 -0.0121 0.0635 -0.2003 0.1833 -0.1030 0.1408 -0.1640 0.0377 0.0914 0.5789 0.1100 0.2414 0.0342 0.0374 -0.0783 0.0502 0.0501 0.1983 -0.0968 -0.1216 721. (0.00011) RY*( 9) C 39 s( 0.47%)p73.71( 34.44%)d99.99( 59.37%) f12.24( 5.72%) 0.0000 0.0008 -0.0009 0.0622 0.0283 -0.0123 0.2276 0.4847 -0.0059 -0.0589 0.1240 0.0061 0.1292 0.1481 0.0495 0.0007 0.0692 0.1711 -0.4959 0.1889 -0.0852 -0.2926 -0.4184 0.0881 0.1802 -0.0363 -0.0273 -0.0539 -0.1364 -0.0223 -0.0254 722. (0.00008) RY*(10) C 39 s( 39.17%)p 0.70( 27.41%)d 0.39( 15.38%) f 0.46( 18.04%) 723. (0.00006) RY*(11) C 39 s( 0.64%)p44.03( 28.24%)d94.48( 60.61%) f16.38( 10.51%) 724. (0.00004) RY*(12) C 39 s( 5.41%)p 5.06( 27.40%)d11.50( 62.19%) f 0.92( 5.00%) 725. (0.00005) RY*(13) C 39 s( 1.20%)p14.62( 17.57%)d64.40( 77.42%) f 3.16( 3.80%) 726. (0.00002) RY*(14) C 39 s( 30.06%)p 1.87( 56.25%)d 0.19( 5.85%) f 0.26( 7.85%) 727. (0.00002) RY*(15) C 39 s( 2.81%)p10.48( 29.48%)d19.26( 54.18%) f 4.81( 13.53%) 728. (0.00002) RY*(16) C 39 s( 6.58%)p 1.21( 7.99%)d 7.83( 51.55%) f 5.15( 33.88%) 729. (0.00001) RY*(17) C 39 s( 4.73%)p 1.81( 8.55%)d18.26( 86.31%) f 0.09( 0.41%) 730. (0.00000) RY*(18) C 39 s( 0.07%)p30.48( 2.28%)d99.99( 97.29%) f 4.79( 0.36%) 731. (0.00000) RY*(19) C 39 s( 96.94%)p 0.01( 0.62%)d 0.02( 1.69%) f 0.01( 0.76%) 732. (0.00000) RY*(20) C 39 s( 0.06%)p48.44( 2.98%)d99.99( 10.47%) f99.99( 86.49%) 733. (0.00000) RY*(21) C 39 s( 0.01%)p 1.00( 3.77%)d 0.35( 1.32%) f25.18( 94.90%) 734. (0.00000) RY*(22) C 39 s( 0.96%)p 4.20( 4.03%)d21.30( 20.45%) f77.68( 74.56%) 735. (0.00000) RY*(23) C 39 s( 3.18%)p 1.43( 4.53%)d 1.25( 3.98%) f27.80( 88.32%) 736. (0.00001) RY*(24) C 39 s( 6.32%)p 0.85( 5.40%)d 1.40( 8.86%) f12.57( 79.42%) 737. (0.00000) RY*(25) C 39 s( 1.42%)p 1.25( 1.77%)d 1.73( 2.46%) f66.41( 94.35%) 738. (0.00001) RY*(26) C 39 s( 1.54%)p 3.28( 5.04%)d16.95( 26.03%) f43.87( 67.39%) 739. (0.00660) RY*( 1) C 40 s( 1.90%)p45.71( 86.92%)d 5.86( 11.14%) f 0.02( 0.04%) 0.0000 0.0023 0.1366 0.0183 -0.0021 -0.0114 -0.4288 0.0023 -0.0126 -0.7233 -0.0428 0.0097 0.3997 0.0130 -0.1244 0.2136 0.0174 0.0269 0.0915 -0.1681 -0.0185 -0.1063 -0.0308 0.0007 0.0023 0.0004 0.0098 -0.0105 0.0034 0.0001 0.0132 740. (0.00193) RY*( 2) C 40 s( 0.14%)p99.99( 81.18%)d99.99( 18.30%) f 2.77( 0.38%) 0.0000 0.0048 -0.0137 0.0341 -0.0029 0.0155 -0.6014 -0.1145 -0.0125 0.5825 0.0737 -0.0082 0.2927 0.0783 -0.1808 0.0857 0.2586 -0.0850 0.0908 -0.0294 -0.2084 0.1047 -0.0492 0.0548 0.0488 0.0043 -0.0077 -0.0059 -0.0078 -0.0165 -0.0315 741. (0.00151) RY*( 3) C 40 s( 37.01%)p 0.69( 25.42%)d 0.96( 35.52%) f 0.06( 2.06%) 0.0000 -0.0007 0.5802 -0.1827 0.0027 0.0051 0.2592 0.0103 0.0033 0.0321 0.0354 0.0092 0.4144 -0.1130 0.1934 -0.1143 0.1046 0.0393 -0.3308 0.0753 -0.3594 0.2091 0.0498 -0.0423 0.0143 0.0516 -0.0331 -0.0919 -0.0148 0.0653 0.0607 742. (0.00134) RY*( 4) C 40 s( 14.00%)p 4.42( 61.88%)d 1.63( 22.77%) f 0.10( 1.35%) 0.0000 -0.0004 0.3587 -0.1064 0.0006 -0.0068 -0.4452 0.1101 -0.0032 -0.1283 0.0856 -0.0130 -0.6121 0.0987 0.3550 -0.1166 0.0908 -0.0528 -0.0131 0.1268 -0.1443 0.0061 -0.1538 0.1275 -0.0148 -0.0036 0.0285 -0.0656 -0.0488 0.0744 -0.0152 743. (0.00079) RY*( 5) C 40 s( 0.51%)p45.77( 23.36%)d99.99( 74.04%) f 4.09( 2.09%) 0.0000 0.0158 0.0065 0.0693 -0.0031 -0.0210 0.3224 -0.1313 0.0156 -0.1852 0.0554 0.0106 -0.2658 0.0602 -0.3116 0.2763 0.4652 -0.2883 0.1969 -0.1215 -0.3010 0.3290 -0.0383 0.1166 0.0652 0.0198 0.0531 -0.0364 -0.0812 -0.0364 0.0645 744. (0.00036) RY*( 6) C 40 s( 0.53%)p 4.30( 2.27%)d99.99( 96.82%) f 0.72( 0.38%) 0.0000 -0.0004 0.0726 -0.0008 -0.0039 -0.0053 0.0676 0.0725 0.0007 0.0182 0.0283 -0.0094 0.0591 0.0904 -0.1599 0.2072 -0.1370 -0.3148 -0.0754 0.4783 -0.1306 -0.4527 0.2612 0.5071 -0.0072 0.0442 -0.0191 -0.0078 0.0103 -0.0297 -0.0197 745. (0.00015) RY*( 7) C 40 s( 42.40%)p 0.35( 14.96%)d 0.97( 40.98%) f 0.04( 1.65%) 0.0000 -0.0076 0.5827 0.2900 -0.0187 0.0087 0.0704 -0.2722 0.0205 0.1185 0.1308 -0.0089 -0.1255 0.1521 -0.3792 -0.0333 -0.3780 0.1410 0.2447 -0.0773 0.0462 -0.1043 -0.0966 -0.1180 -0.0213 -0.0341 0.0140 0.0835 0.0382 -0.0578 0.0537 746. (0.00016) RY*( 8) C 40 s( 11.05%)p 1.61( 17.74%)d 5.71( 63.11%) f 0.73( 8.10%) 0.0000 0.0078 0.3191 0.0909 -0.0179 0.0215 -0.0210 0.3982 0.0042 0.0978 0.0293 -0.0177 0.0433 -0.0728 0.0200 0.0573 0.2579 -0.1560 0.1891 -0.0403 0.5806 0.1024 0.3884 -0.0283 0.0293 0.0479 -0.0566 0.0197 -0.2326 0.0272 0.1394 747. (0.00011) RY*( 9) C 40 s( 15.72%)p 3.45( 54.30%)d 1.48( 23.26%) f 0.43( 6.72%) 0.0000 0.0034 -0.0484 0.3919 0.0361 -0.0089 0.1135 -0.1059 -0.0001 -0.0795 0.3346 -0.0034 0.1509 0.6147 0.2810 -0.1380 0.3040 -0.0095 -0.1298 -0.0098 0.1139 -0.1084 0.0190 -0.0025 0.0289 -0.0606 -0.0785 0.0670 0.1896 0.0571 -0.1133 748. (0.00008) RY*(10) C 40 s( 5.11%)p 5.77( 29.46%)d11.26( 57.50%) f 1.55( 7.94%) 749. (0.00006) RY*(11) C 40 s( 28.01%)p 1.69( 47.45%)d 0.55( 15.52%) f 0.32( 9.02%) 750. (0.00005) RY*(12) C 40 s( 8.45%)p 2.15( 18.20%)d 7.48( 63.24%) f 1.20( 10.11%) 751. (0.00004) RY*(13) C 40 s( 13.28%)p 5.11( 67.91%)d 0.96( 12.70%) f 0.46( 6.11%) 752. (0.00002) RY*(14) C 40 s( 2.01%)p14.99( 30.13%)d17.24( 34.65%) f16.53( 33.22%) 753. (0.00003) RY*(15) C 40 s( 3.59%)p 2.13( 7.64%)d21.46( 77.05%) f 3.26( 11.72%) 754. (0.00000) RY*(16) C 40 s( 2.21%)p 2.42( 5.35%)d41.02( 90.55%) f 0.86( 1.89%) 755. (0.00001) RY*(17) C 40 s( 0.42%)p12.54( 5.22%)d99.99( 90.39%) f 9.55( 3.98%) 756. (0.00000) RY*(18) C 40 s( 96.31%)p 0.01( 0.84%)d 0.01( 0.80%) f 0.02( 2.05%) 757. (0.00000) RY*(19) C 40 s( 0.12%)p 9.53( 1.16%)d99.99( 98.58%) f 1.14( 0.14%) 758. (0.00000) RY*(20) C 40 s( 0.21%)p25.01( 5.29%)d31.83( 6.73%) f99.99( 87.77%) 759. (0.00000) RY*(21) C 40 s( 0.19%)p12.56( 2.33%)d15.68( 2.91%) f99.99( 94.58%) 760. (0.00000) RY*(22) C 40 s( 0.05%)p22.85( 1.23%)d99.99( 10.20%) f99.99( 88.52%) 761. (0.00000) RY*(23) C 40 s( 2.38%)p 0.67( 1.58%)d 2.00( 4.76%) f38.32( 91.27%) 762. (0.00001) RY*(24) C 40 s( 9.88%)p 0.23( 2.31%)d 0.71( 6.98%) f 8.18( 80.83%) 763. (0.00000) RY*(25) C 40 s( 0.63%)p 2.47( 1.56%)d 6.73( 4.24%) f99.99( 93.58%) 764. (0.00001) RY*(26) C 40 s( 3.94%)p 1.17( 4.60%)d 9.40( 37.00%) f13.84( 54.47%) 765. (0.00523) RY*( 1) C 41 s( 2.50%)p33.36( 83.42%)d 5.58( 13.95%) f 0.05( 0.13%) 0.0000 0.0058 0.1470 0.0574 0.0073 0.0075 0.3214 0.0026 0.0209 0.7775 0.0718 -0.0086 -0.3471 -0.0107 0.0011 0.2002 -0.0412 0.0571 0.0330 -0.1757 0.1369 -0.1976 0.0551 -0.0412 0.0100 0.0022 0.0183 -0.0167 -0.0064 -0.0060 0.0226 766. (0.00190) RY*( 2) C 41 s( 0.00%)p 1.00( 92.67%)d 0.08( 7.22%) f 0.00( 0.11%) 0.0000 -0.0023 -0.0025 0.0037 0.0023 -0.0237 0.7056 0.2012 0.0205 -0.4138 -0.1802 0.0121 -0.4150 -0.1061 -0.0898 0.0867 0.0486 -0.0615 0.0169 -0.0251 -0.1573 0.1363 -0.0598 0.0518 0.0107 -0.0036 -0.0059 0.0006 0.0171 -0.0041 -0.0244 767. (0.00119) RY*( 3) C 41 s( 0.01%)p 1.00( 82.20%)d 0.21( 17.04%) f 0.01( 0.75%) 0.0000 -0.0001 0.0073 -0.0064 -0.0003 -0.0079 -0.5101 0.0650 -0.0028 -0.1167 0.0174 -0.0131 -0.7323 0.0845 -0.1886 0.0858 -0.0567 0.0210 -0.2198 0.1090 -0.0565 0.0169 0.2281 -0.0898 -0.0014 -0.0424 0.0515 0.0067 -0.0304 0.0304 -0.0347 768. (0.00094) RY*( 4) C 41 s( 66.32%)p 0.01( 0.98%)d 0.48( 32.04%) f 0.01( 0.66%) 0.0000 -0.0070 0.7988 -0.1582 0.0116 -0.0065 0.0463 0.0614 -0.0011 -0.0186 0.0358 0.0049 -0.0175 -0.0432 0.3089 -0.3010 -0.1046 0.0934 -0.2441 0.2179 -0.0486 0.0697 -0.0187 -0.0016 0.0060 -0.0169 0.0171 0.0401 0.0006 -0.0663 -0.0017 769. (0.00051) RY*( 5) C 41 s( 0.60%)p22.62( 13.61%)d99.99( 83.66%) f 3.53( 2.12%) 0.0000 -0.0090 0.0595 0.0356 0.0336 0.0232 -0.1324 -0.0063 -0.0154 0.3228 -0.1024 -0.0129 0.0415 0.0345 -0.1042 0.1747 0.0959 -0.2320 -0.0951 -0.0120 -0.4874 0.6013 -0.2744 0.2205 0.0297 0.0008 -0.0766 0.0522 -0.0206 -0.0102 -0.1059 770. (0.00031) RY*( 6) C 41 s( 0.17%)p 7.18( 1.20%)d99.99( 97.43%) f 7.12( 1.20%) 0.0000 -0.0017 0.0224 0.0342 0.0011 -0.0045 -0.0060 -0.0893 -0.0020 0.0029 0.0022 -0.0040 -0.0185 -0.0603 0.1256 0.1876 -0.2391 -0.3214 0.2709 0.4492 -0.2438 -0.3641 0.2025 0.5047 0.0560 -0.0211 -0.0475 0.0462 0.0336 0.0357 0.0397 771. (0.00015) RY*( 7) C 41 s( 2.33%)p35.81( 83.60%)d 2.54( 5.93%) f 3.48( 8.13%) 0.0000 0.0024 -0.0549 0.1425 0.0034 0.0140 -0.1794 0.6575 -0.0036 0.1309 -0.4730 -0.0100 0.0958 -0.3482 0.1561 -0.0215 0.1156 -0.0661 -0.0490 0.0099 0.0168 -0.0834 0.0836 -0.0081 0.0367 0.0230 0.1136 -0.0970 -0.1126 -0.0100 0.2105 772. (0.00012) RY*( 8) C 41 s( 26.47%)p 0.30( 7.84%)d 2.18( 57.81%) f 0.30( 7.88%) 0.0000 0.0030 0.4998 0.0656 -0.1033 -0.0024 -0.1149 0.1124 -0.0231 -0.1265 0.0716 0.0068 0.1260 -0.1226 -0.5355 0.2289 -0.0441 -0.1096 0.4040 -0.1601 0.1687 0.0743 0.0443 -0.0148 -0.0853 0.0415 0.0124 -0.1470 0.0366 0.1952 0.0925 773. (0.00006) RY*( 9) C 41 s( 1.13%)p14.27( 16.15%)d68.73( 77.76%) f 4.38( 4.96%) 774. (0.00005) RY*(10) C 41 s( 83.66%)p 0.04( 3.48%)d 0.09( 7.33%) f 0.07( 5.53%) 775. (0.00005) RY*(11) C 41 s( 1.48%)p 3.96( 5.88%)d61.81( 91.73%) f 0.61( 0.90%) 776. (0.00003) RY*(12) C 41 s( 3.75%)p 8.32( 31.18%)d12.97( 48.58%) f 4.40( 16.50%) 777. (0.00001) RY*(13) C 41 s( 0.08%)p99.99( 94.42%)d54.73( 4.62%) f10.29( 0.87%) 778. (0.00000) RY*(14) C 41 s( 0.19%)p60.45( 11.27%)d99.99( 87.53%) f 5.43( 1.01%) 779. (0.00000) RY*(15) C 41 s( 2.73%)p11.86( 32.32%)d23.44( 63.88%) f 0.39( 1.07%) 780. (0.00000) RY*(16) C 41 s( 97.45%)p 0.01( 0.65%)d 0.02( 1.75%) f 0.00( 0.15%) 781. (0.00000) RY*(17) C 41 s( 0.29%)p33.79( 9.71%)d99.99( 88.60%) f 4.85( 1.40%) 782. (0.00001) RY*(18) C 41 s( 0.88%)p10.79( 9.51%)d99.99( 89.38%) f 0.26( 0.23%) 783. (0.00000) RY*(19) C 41 s( 2.69%)p 1.39( 3.74%)d34.77( 93.49%) f 0.03( 0.08%) 784. (0.00000) RY*(20) C 41 s( 2.03%)p 0.08( 0.16%)d 1.57( 3.18%) f46.72( 94.64%) 785. (0.00000) RY*(21) C 41 s( 0.30%)p 0.98( 0.29%)d 1.76( 0.52%) f99.99( 98.89%) 786. (0.00000) RY*(22) C 41 s( 0.13%)p12.72( 1.70%)d20.25( 2.71%) f99.99( 95.46%) 787. (0.00000) RY*(23) C 41 s( 2.10%)p 0.45( 0.95%)d 2.07( 4.35%) f44.06( 92.60%) 788. (0.00000) RY*(24) C 41 s( 1.46%)p 3.54( 5.19%)d 2.99( 4.37%) f60.80( 88.97%) 789. (0.00000) RY*(25) C 41 s( 1.20%)p 0.18( 0.22%)d 4.86( 5.85%) f76.96( 92.72%) 790. (0.00001) RY*(26) C 41 s( 0.09%)p90.81( 8.01%)d99.99( 8.92%) f99.99( 82.98%) 791. (0.00083) RY*( 1) H 42 s( 99.73%)p 0.00( 0.27%) 0.0007 0.9986 0.0001 -0.0440 -0.0234 -0.0156 792. (0.00025) RY*( 2) H 42 s( 95.23%)p 0.05( 4.77%) 0.0017 -0.0049 0.9758 -0.0010 -0.2170 0.0251 793. (0.00008) RY*( 3) H 42 s( 0.28%)p99.99( 99.72%) 794. (0.00006) RY*( 4) H 42 s( 2.30%)p42.42( 97.70%) 795. (0.00003) RY*( 5) H 42 s( 2.49%)p39.24( 97.51%) 796. (0.00520) RY*( 1) C 43 s( 2.48%)p33.67( 83.48%)d 5.61( 13.91%) f 0.05( 0.13%) 0.0000 0.0058 0.1462 0.0577 0.0073 0.0082 0.3589 0.0108 -0.0224 -0.8293 -0.0713 -0.0022 -0.1117 0.0092 -0.0015 -0.1953 -0.0403 0.1093 0.0355 0.0785 0.1346 -0.2171 0.0561 -0.1072 0.0222 0.0013 -0.0112 -0.0013 0.0033 -0.0054 -0.0260 797. (0.00191) RY*( 2) C 43 s( 0.04%)p99.99( 92.10%)d99.99( 7.73%) f 3.84( 0.14%) 0.0000 -0.0027 0.0176 0.0059 0.0023 -0.0226 0.6928 0.1827 -0.0162 0.3114 0.1505 0.0186 -0.5129 -0.1544 0.0901 -0.0891 0.0256 -0.0431 -0.0964 0.0840 -0.1493 0.1311 -0.0429 0.0323 0.0034 0.0049 0.0126 -0.0123 -0.0198 0.0022 0.0249 798. (0.00122) RY*( 3) C 43 s( 0.28%)p99.99( 81.48%)d63.02( 17.50%) f 2.66( 0.74%) 0.0000 -0.0002 0.0505 -0.0151 0.0013 0.0064 0.4993 -0.0570 0.0018 0.1168 -0.0194 0.0106 0.7357 -0.0820 -0.1546 0.1083 0.1252 -0.0311 -0.2506 0.1347 0.1498 -0.0371 -0.1341 -0.0036 -0.0344 0.0518 0.0332 -0.0078 -0.0207 -0.0252 -0.0361 799. (0.00092) RY*( 4) C 43 s( 68.94%)p 0.01( 0.83%)d 0.43( 29.60%) f 0.01( 0.63%) 0.0000 -0.0073 0.8159 -0.1534 0.0113 -0.0081 0.0071 0.0217 0.0033 0.0125 -0.0549 0.0040 -0.0669 0.0026 -0.3087 0.3043 -0.0594 0.0210 0.1821 -0.1686 -0.0975 0.1033 -0.1123 0.0992 0.0027 -0.0113 0.0112 0.0381 -0.0348 -0.0529 0.0245 800. (0.00051) RY*( 5) C 43 s( 0.56%)p25.21( 14.03%)d99.99( 83.25%) f 3.88( 2.16%) 0.0000 -0.0089 0.0615 0.0254 0.0325 0.0226 -0.1326 -0.0223 0.0123 -0.3043 0.1057 -0.0179 0.1323 0.0023 0.0946 -0.2022 0.0689 -0.1933 -0.1970 0.2678 -0.4817 0.5546 -0.2428 0.1778 -0.0315 -0.0126 0.0829 -0.0236 0.0044 -0.0267 0.1107 801. (0.00030) RY*( 6) C 43 s( 0.09%)p19.77( 1.72%)d99.99( 97.00%) f13.72( 1.19%) 0.0000 -0.0006 0.0289 -0.0046 -0.0040 0.0031 0.0184 -0.1078 0.0025 0.0154 -0.0398 0.0075 0.0179 -0.0551 -0.1829 -0.3006 -0.1435 -0.2397 -0.2326 -0.2296 -0.1107 -0.2833 0.3237 0.6811 -0.0024 -0.0045 0.0816 0.0300 -0.0238 0.0578 -0.0210 802. (0.00016) RY*( 7) C 43 s( 4.74%)p17.30( 82.07%)d 0.72( 3.43%) f 2.06( 9.75%) 0.0000 0.0010 0.0502 0.2117 -0.0112 0.0096 -0.1780 0.6120 0.0043 -0.0721 0.3608 -0.0073 0.1317 -0.5115 -0.1136 -0.0314 0.0490 -0.0760 0.0667 -0.0186 0.0502 -0.0277 0.0642 0.0043 0.1325 -0.0381 -0.0648 -0.0141 0.1133 0.0137 -0.2472 803. (0.00013) RY*( 8) C 43 s( 23.85%)p 0.28( 6.58%)d 2.62( 62.47%) f 0.30( 7.10%) 0.0000 0.0043 0.4788 0.0003 -0.0960 -0.0024 -0.1305 0.0435 0.0233 0.1456 -0.1488 -0.0019 0.0392 -0.0388 0.6011 -0.2206 -0.0684 -0.0605 -0.3021 0.1476 0.2631 -0.0031 0.1347 -0.0770 -0.0472 0.0430 -0.1088 -0.0706 0.0267 0.2077 -0.0788 804. (0.00006) RY*( 9) C 43 s( 1.28%)p12.04( 15.43%)d61.02( 78.20%) f 3.97( 5.09%) 805. (0.00004) RY*(10) C 43 s( 1.49%)p 0.85( 1.27%)d61.92( 92.30%) f 3.31( 4.94%) 806. (0.00005) RY*(11) C 43 s( 79.18%)p 0.09( 7.41%)d 0.09( 6.82%) f 0.08( 6.58%) 807. (0.00003) RY*(12) C 43 s( 0.47%)p18.33( 8.68%)d99.99( 89.17%) f 3.54( 1.68%) 808. (0.00002) RY*(13) C 43 s( 5.02%)p 9.49( 47.69%)d 5.85( 29.37%) f 3.56( 17.91%) 809. (0.00000) RY*(14) C 43 s( 0.08%)p99.99( 11.87%)d99.99( 87.97%) f 0.84( 0.07%) 810. (0.00000) RY*(15) C 43 s( 0.63%)p 8.98( 5.63%)d99.99( 93.53%) f 0.33( 0.21%) 811. (0.00000) RY*(16) C 43 s( 97.85%)p 0.01( 0.49%)d 0.02( 1.54%) f 0.00( 0.12%) 812. (0.00000) RY*(17) C 43 s( 0.50%)p29.15( 14.60%)d99.99( 82.85%) f 4.09( 2.05%) 813. (0.00000) RY*(18) C 43 s( 0.09%)p99.99( 93.04%)d79.24( 6.86%) f 0.16( 0.01%) 814. (0.00000) RY*(19) C 43 s( 3.63%)p 0.90( 3.28%)d25.62( 92.90%) f 0.05( 0.19%) 815. (0.00000) RY*(20) C 43 s( 1.49%)p 0.47( 0.70%)d 3.72( 5.55%) f61.77( 92.25%) 816. (0.00000) RY*(21) C 43 s( 0.16%)p12.91( 2.08%)d 8.43( 1.36%) f99.99( 96.39%) 817. (0.00000) RY*(22) C 43 s( 0.42%)p 3.72( 1.57%)d 6.22( 2.63%) f99.99( 95.38%) 818. (0.00000) RY*(23) C 43 s( 3.68%)p 0.32( 1.17%)d 0.43( 1.58%) f25.40( 93.56%) 819. (0.00000) RY*(24) C 43 s( 2.02%)p 3.95( 7.96%)d 1.19( 2.41%) f43.47( 87.61%) 820. (0.00000) RY*(25) C 43 s( 0.86%)p 0.62( 0.53%)d 5.53( 4.74%) f99.99( 93.86%) 821. (0.00001) RY*(26) C 43 s( 0.21%)p68.22( 14.64%)d23.16( 4.97%) f99.99( 80.18%) 822. (0.00141) RY*( 1) H 44 s( 99.81%)p 0.00( 0.19%) 0.0009 0.9991 0.0006 -0.0286 0.0320 0.0071 823. (0.00028) RY*( 2) H 44 s( 94.30%)p 0.06( 5.70%) 0.0017 -0.0077 0.9710 -0.0501 0.2044 -0.1129 824. (0.00008) RY*( 3) H 44 s( 0.89%)p99.99( 99.11%) 825. (0.00006) RY*( 4) H 44 s( 1.74%)p56.34( 98.26%) 826. (0.00003) RY*( 5) H 44 s( 3.28%)p29.44( 96.72%) 827. (0.00532) RY*( 1) C 45 s( 3.98%)p20.71( 82.47%)d 3.38( 13.48%) f 0.02( 0.07%) 0.0000 0.0063 0.1907 0.0584 0.0056 0.0193 0.7526 0.0598 -0.0013 -0.0593 -0.0033 -0.0131 -0.4992 -0.0384 0.0157 -0.0166 0.1337 -0.1913 -0.0060 0.0482 -0.0871 0.2587 0.0167 0.0517 -0.0207 -0.0032 -0.0050 0.0119 0.0006 0.0075 0.0025 828. (0.00223) RY*( 2) C 45 s( 0.00%)p 1.00( 76.26%)d 0.31( 23.28%) f 0.01( 0.46%) 0.0000 -0.0001 0.0000 0.0025 0.0002 -0.0005 0.0137 0.0075 0.0266 -0.8122 -0.2944 -0.0039 0.1162 0.0427 0.3251 -0.2285 -0.0438 0.0306 -0.2078 0.1534 0.0171 -0.0136 0.0565 -0.0410 -0.0024 0.0114 0.0066 -0.0077 -0.0489 0.0057 0.0440 829. (0.00118) RY*( 3) C 45 s( 0.28%)p99.99( 83.57%)d54.91( 15.54%) f 2.14( 0.60%) 0.0000 -0.0005 0.0530 0.0005 0.0042 -0.0083 -0.4958 0.0819 -0.0028 -0.1099 0.0173 -0.0132 -0.7490 0.0974 -0.0196 0.0209 -0.1629 0.0612 0.0612 0.0048 -0.1288 0.0194 0.3036 -0.1066 -0.0360 0.0124 -0.0239 -0.0481 -0.0081 -0.0380 -0.0144 830. (0.00083) RY*( 4) C 45 s( 67.95%)p 0.03( 1.76%)d 0.44( 29.72%) f 0.01( 0.57%) 0.0000 -0.0088 0.8057 -0.1733 0.0166 -0.0039 0.0654 0.0725 0.0042 -0.0424 0.0114 0.0029 0.0488 -0.0608 -0.0803 0.0571 -0.2926 0.2327 0.0540 -0.0757 0.2837 -0.2413 -0.0188 -0.0071 -0.0074 0.0128 -0.0097 -0.0350 0.0222 0.0605 -0.0054 831. (0.00075) RY*( 5) C 45 s( 0.56%)p50.07( 28.00%)d99.99( 68.32%) f 5.58( 3.12%) 0.0000 -0.0007 0.0738 -0.0119 0.0012 0.0008 0.0012 0.0074 -0.0398 0.5181 -0.0767 0.0066 -0.0633 0.0034 0.5035 -0.4491 -0.0921 0.0788 -0.3146 0.3105 0.0542 -0.0501 0.0763 -0.0812 0.0052 0.0368 -0.0137 -0.0083 -0.1471 0.0274 0.0846 832. (0.00034) RY*( 6) C 45 s( 0.03%)p12.56( 0.36%)d99.99( 98.68%) f32.06( 0.93%) 0.0000 -0.0003 0.0103 0.0136 -0.0002 0.0043 0.0207 -0.0074 0.0006 0.0089 -0.0495 0.0068 0.0236 -0.0016 0.1787 0.5275 -0.0408 -0.0872 0.2912 0.7190 -0.0447 -0.1411 -0.0781 -0.1937 -0.0221 0.0024 0.0656 -0.0010 -0.0177 0.0075 -0.0642 833. (0.00014) RY*( 7) C 45 s( 27.50%)p 0.46( 12.54%)d 2.05( 56.48%) f 0.13( 3.49%) 0.0000 0.0100 0.4648 -0.2010 -0.1358 -0.0108 -0.2935 0.0723 0.0001 0.0244 -0.0239 0.0071 0.1766 -0.0382 0.0735 -0.0210 0.5363 -0.3055 -0.0112 0.0251 -0.3329 0.2448 0.0796 -0.0138 -0.0834 -0.0466 -0.0001 0.1357 -0.0215 -0.0816 0.0145 834. (0.00013) RY*( 8) C 45 s( 0.41%)p99.99( 76.33%)d28.49( 11.55%) f28.92( 11.72%) 0.0000 0.0000 0.0118 0.0624 0.0036 0.0010 -0.0006 0.0089 -0.0245 0.2089 -0.8384 0.0033 -0.0299 0.1229 0.0611 0.2340 -0.0066 -0.0296 -0.0487 -0.2197 0.0420 0.0107 0.0402 0.0438 0.0441 -0.0336 -0.0962 0.0642 0.1706 -0.0136 -0.2673 835. (0.00006) RY*( 9) C 45 s( 47.10%)p 0.10( 4.50%)d 1.02( 48.19%) f 0.00( 0.22%) 836. (0.00004) RY*(10) C 45 s( 38.23%)p 0.13( 4.87%)d 1.18( 45.30%) f 0.30( 11.60%) 837. (0.00003) RY*(11) C 45 s( 0.01%)p99.99( 9.55%)d99.99( 89.52%) f91.66( 0.92%) 838. (0.00000) RY*(12) C 45 s( 0.66%)p99.99( 95.58%)d 5.44( 3.59%) f 0.26( 0.17%) 839. (0.00001) RY*(13) C 45 s( 0.34%)p 3.63( 1.22%)d99.99( 98.42%) f 0.05( 0.02%) 840. (0.00000) RY*(14) C 45 s( 0.07%)p 6.13( 0.44%)d99.99( 99.48%) f 0.17( 0.01%) 841. (0.00001) RY*(15) C 45 s( 1.61%)p57.74( 93.18%)d 3.19( 5.15%) f 0.03( 0.05%) 842. (0.00000) RY*(16) C 45 s( 98.33%)p 0.00( 0.30%)d 0.01( 1.33%) f 0.00( 0.04%) 843. (0.00000) RY*(17) C 45 s( 4.71%)p 0.72( 3.41%)d19.51( 91.88%) f 0.00( 0.01%) 844. (0.00000) RY*(18) C 45 s( 0.16%)p88.79( 14.14%)d99.99( 85.66%) f 0.24( 0.04%) 845. (0.00000) RY*(19) C 45 s( 1.48%)p 0.93( 1.37%)d65.59( 97.06%) f 0.06( 0.09%) 846. (0.00000) RY*(20) C 45 s( 2.98%)p 0.10( 0.31%)d 0.58( 1.74%) f31.91( 94.97%) 847. (0.00000) RY*(21) C 45 s( 0.04%)p 3.46( 0.13%)d11.54( 0.42%) f99.99( 99.42%) 848. (0.00000) RY*(22) C 45 s( 0.31%)p 2.53( 0.79%)d 4.01( 1.26%) f99.99( 97.64%) 849. (0.00000) RY*(23) C 45 s( 0.21%)p 2.68( 0.57%)d 9.95( 2.13%) f99.99( 97.08%) 850. (0.00000) RY*(24) C 45 s( 0.03%)p88.25( 2.70%)d99.99( 4.16%) f99.99( 93.10%) 851. (0.00000) RY*(25) C 45 s( 2.97%)p 0.22( 0.67%)d 1.51( 4.50%) f30.91( 91.86%) 852. (0.00000) RY*(26) C 45 s( 0.10%)p50.96( 5.28%)d27.75( 2.88%) f99.99( 91.74%) 853. (0.00037) RY*( 1) H 46 s( 96.83%)p 0.03( 3.17%) -0.0031 0.9840 0.0012 0.0722 0.1414 -0.0805 854. (0.00019) RY*( 2) H 46 s( 99.05%)p 0.01( 0.95%) -0.0015 -0.0068 0.9952 0.0787 -0.0293 -0.0491 855. (0.00007) RY*( 3) H 46 s( 0.73%)p99.99( 99.27%) 856. (0.00007) RY*( 4) H 46 s( 0.20%)p99.99( 99.80%) 857. (0.00002) RY*( 5) H 46 s( 3.24%)p29.87( 96.76%) 858. (0.00037) RY*( 1) H 47 s( 96.75%)p 0.03( 3.25%) -0.0031 0.9836 0.0027 0.0935 -0.1495 -0.0375 859. (0.00019) RY*( 2) H 47 s( 98.41%)p 0.02( 1.59%) -0.0016 -0.0109 0.9920 0.1075 0.0285 -0.0590 860. (0.00007) RY*( 3) H 47 s( 1.26%)p78.25( 98.74%) 861. (0.00007) RY*( 4) H 47 s( 0.37%)p99.99( 99.63%) 862. (0.00002) RY*( 5) H 47 s( 3.25%)p29.73( 96.75%) 863. (0.00031) RY*( 1) H 48 s( 97.98%)p 0.02( 2.02%) -0.0027 0.9898 -0.0045 0.1179 -0.0140 -0.0783 864. (0.00020) RY*( 2) H 48 s(100.00%)p 0.00( 0.00%) -0.0010 0.0052 1.0000 -0.0042 0.0007 0.0013 865. (0.00006) RY*( 3) H 48 s( 0.00%)p 1.00(100.00%) 866. (0.00005) RY*( 4) H 48 s( 0.00%)p 1.00(100.00%) 867. (0.00002) RY*( 5) H 48 s( 2.07%)p47.31( 97.93%) 868. (0.00155) RY*( 1) H 49 s( 94.80%)p 0.05( 5.20%) -0.0064 0.9736 0.0045 0.0721 0.0231 0.2150 869. (0.00016) RY*( 2) H 49 s( 47.58%)p 1.10( 52.42%) -0.0315 -0.1676 0.6683 0.1111 -0.0572 0.7132 870. (0.00011) RY*( 3) H 49 s( 54.09%)p 0.85( 45.91%) 0.0252 0.1319 0.7231 -0.1060 0.2834 -0.6063 871. (0.00005) RY*( 4) H 49 s( 0.15%)p99.99( 99.85%) 872. (0.00004) RY*( 5) H 49 s( 3.57%)p27.02( 96.43%) 873. (0.00054) RY*( 1) H 50 s( 95.01%)p 0.05( 4.99%) -0.0006 0.9747 0.0071 -0.2124 -0.0499 -0.0484 874. (0.00014) RY*( 2) H 50 s( 13.85%)p 6.22( 86.15%) -0.0018 -0.0540 0.3681 -0.3041 -0.4431 0.7568 875. (0.00011) RY*( 3) H 50 s( 61.26%)p 0.63( 38.74%) -0.0067 -0.0598 0.7804 -0.0586 -0.2627 -0.5612 876. (0.00006) RY*( 4) H 50 s( 22.81%)p 3.38( 77.19%) 877. (0.00002) RY*( 5) H 50 s( 7.12%)p13.04( 92.88%) 878. (0.10987) BD*( 1) P 1 - C 2 ( 63.95%) 0.7997* P 1 s( 19.25%)p 4.10( 78.93%)d 0.09( 1.81%) f 0.00( 0.02%) 0.0000 0.0004 0.4384 -0.0176 0.0025 0.0001 0.7439 0.0023 0.0059 0.0004 -0.0001 -0.3665 -0.0191 0.0028 -0.0023 0.0000 0.3176 0.0185 0.0012 0.0019 -0.0891 0.0032 0.0821 -0.0012 0.0338 0.0025 0.0253 -0.0051 -0.0401 0.0029 0.0026 0.0012 0.0061 0.0027 -0.0093 -0.0034 0.0027 ( 36.05%) -0.6004* C 2 s( 28.83%)p 2.46( 71.02%)d 0.00( 0.14%) f 0.00( 0.01%) -0.0002 0.5365 0.0130 -0.0178 0.0001 -0.6550 -0.0279 0.0068 0.4613 0.0223 -0.0055 -0.2585 -0.0128 0.0038 -0.0260 0.0003 0.0180 0.0007 -0.0068 -0.0015 0.0160 -0.0013 -0.0093 -0.0032 0.0016 0.0002 -0.0004 -0.0020 0.0040 0.0016 0.0089 879. (0.21125) BD*( 1) P 1 - H 10 ( 59.08%) 0.7687* P 1 s( 29.29%)p 2.26( 66.11%)d 0.15( 4.50%) f 0.00( 0.11%) 0.0000 -0.0008 0.5411 0.0110 -0.0043 0.0000 -0.6081 0.0233 0.0057 0.0023 0.0001 -0.5050 0.0383 0.0015 0.0031 0.0001 0.1803 -0.0399 -0.0074 -0.0035 0.1000 -0.0019 -0.1274 0.0054 -0.1327 0.0013 0.0020 0.0009 0.0326 -0.0066 -0.0126 -0.0091 -0.0104 -0.0051 0.0217 0.0091 -0.0114 ( 40.92%) -0.6397* H 10 s( 99.89%)p 0.00( 0.11%) 0.9993 -0.0137 0.0002 0.0183 0.0163 -0.0228 880. (0.22333) BD*( 1) P 1 - C 11 ( 66.06%) 0.8128* P 1 s( 32.68%)p 1.95( 63.57%)d 0.11( 3.73%) f 0.00( 0.02%) 0.0000 -0.0004 0.5710 0.0269 -0.0010 0.0001 0.1409 0.0062 0.0031 0.0014 0.0002 0.2637 0.0062 -0.0070 0.0017 0.0002 -0.7386 -0.0249 -0.0020 -0.0020 0.0870 -0.0019 -0.1161 0.0024 -0.1238 -0.0014 -0.0017 0.0004 0.0298 -0.0047 -0.0081 -0.0024 -0.0023 -0.0040 0.0065 0.0049 -0.0071 ( 33.94%) -0.5826* C 11 s( 24.75%)p 3.03( 75.03%)d 0.01( 0.22%) f 0.00( 0.00%) 0.0002 0.4970 0.0142 -0.0178 0.0002 -0.3873 0.0068 0.0074 -0.5431 0.0020 0.0106 0.5519 -0.0206 -0.0120 0.0128 0.0017 -0.0332 0.0030 -0.0293 0.0001 -0.0040 -0.0001 0.0045 0.0019 -0.0021 -0.0016 -0.0032 0.0005 0.0023 0.0024 -0.0004 881. (0.12151) BD*( 1) P 1 - C 12 ( 63.07%) 0.7942* P 1 s( 17.19%)p 4.70( 80.75%)d 0.12( 2.04%) f 0.00( 0.02%) 0.0000 0.0002 0.4142 -0.0196 0.0017 -0.0001 -0.1283 -0.0269 -0.0049 -0.0011 0.0000 0.7225 -0.0088 0.0067 -0.0001 -0.0001 0.5172 0.0246 0.0057 0.0022 -0.0671 -0.0010 0.0449 -0.0016 0.1115 0.0005 -0.0332 0.0039 -0.0193 0.0039 0.0034 0.0047 0.0024 0.0020 -0.0100 -0.0026 0.0023 ( 36.93%) -0.6077* C 12 s( 24.47%)p 3.08( 75.30%)d 0.01( 0.22%) f 0.00( 0.00%) 0.0001 0.4941 0.0203 -0.0129 0.0003 0.2451 -0.0123 -0.0004 -0.7043 0.0037 0.0154 -0.4427 0.0215 0.0073 -0.0165 0.0007 -0.0125 0.0017 0.0338 -0.0009 -0.0250 0.0010 -0.0048 0.0003 0.0033 0.0009 -0.0011 0.0037 -0.0002 -0.0029 0.0013 882. (0.02405) BD*( 1) C 2 - C 3 ( 49.59%) 0.7042* C 2 s( 35.57%)p 1.81( 64.26%)d 0.00( 0.15%) f 0.00( 0.02%) -0.0001 0.5961 -0.0161 0.0120 0.0001 0.0878 0.0051 -0.0019 -0.1281 -0.0018 -0.0007 0.7861 -0.0218 -0.0019 -0.0084 0.0032 0.0138 0.0045 -0.0186 -0.0035 0.0030 -0.0024 0.0266 0.0129 0.0103 0.0004 -0.0029 0.0015 -0.0055 -0.0015 -0.0007 ( 50.41%) -0.7100* C 3 s( 36.07%)p 1.77( 63.86%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.6006 0.0029 -0.0017 -0.0006 -0.1376 -0.0144 0.0006 0.1503 0.0132 -0.0001 -0.7723 -0.0135 0.0070 -0.0046 -0.0008 0.0015 0.0038 -0.0047 -0.0041 0.0017 -0.0004 0.0193 0.0134 -0.0051 -0.0027 0.0040 -0.0003 0.0036 0.0002 -0.0002 883. (0.02485) BD*( 1) C 2 - C 4 ( 49.50%) 0.7035* C 2 s( 35.48%)p 1.81( 64.37%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0001 -0.5953 0.0164 -0.0069 0.0001 -0.4962 0.0091 -0.0001 0.2987 -0.0061 -0.0019 0.5547 -0.0229 -0.0003 0.0229 0.0036 0.0174 0.0126 -0.0160 -0.0075 -0.0081 -0.0028 0.0005 0.0004 0.0032 -0.0052 0.0020 0.0032 -0.0073 0.0013 0.0063 ( 50.50%) -0.7107* C 4 s( 35.95%)p 1.78( 63.97%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0000 -0.5996 -0.0025 -0.0009 -0.0003 0.4993 0.0170 -0.0023 -0.3561 -0.0127 0.0007 -0.5129 0.0008 0.0021 0.0118 0.0058 0.0140 0.0100 -0.0088 -0.0068 -0.0065 -0.0017 -0.0077 -0.0023 0.0003 0.0017 -0.0006 -0.0023 0.0066 -0.0018 -0.0047 884. (0.35532) BD*( 2) C 2 - C 4 ( 47.59%) 0.6899* C 2 s( 0.03%)p99.99( 99.93%)d 0.78( 0.02%) f 0.80( 0.02%) -0.0002 -0.0075 -0.0045 -0.0142 -0.0005 -0.5607 0.0047 -0.0083 -0.8248 0.0050 -0.0099 -0.0660 -0.0015 0.0011 0.0046 -0.0048 0.0016 0.0024 0.0016 0.0034 -0.0023 -0.0117 -0.0026 0.0012 -0.0011 -0.0058 -0.0073 -0.0008 0.0004 -0.0111 0.0034 ( 52.41%) -0.7239* C 4 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 0.0036 0.0030 -0.0064 -0.0011 -0.6038 0.0034 -0.0098 -0.7956 0.0016 -0.0138 -0.0395 -0.0009 -0.0001 0.0005 0.0015 -0.0070 -0.0060 -0.0103 -0.0075 -0.0009 0.0060 0.0003 -0.0006 -0.0009 -0.0045 -0.0058 0.0008 0.0014 -0.0110 0.0038 885. (0.01589) BD*( 1) C 3 - C 5 ( 49.81%) 0.7058* C 3 s( 35.85%)p 1.78( 64.00%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5987 -0.0125 -0.0019 -0.0006 -0.6187 -0.0041 0.0037 0.4275 0.0059 -0.0037 -0.2711 -0.0281 -0.0030 0.0264 0.0073 -0.0035 -0.0067 0.0020 0.0045 -0.0106 -0.0026 0.0192 0.0045 0.0004 -0.0005 0.0010 -0.0018 0.0071 0.0025 0.0079 ( 50.19%) -0.7084* C 5 s( 35.94%)p 1.78( 63.94%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5995 -0.0046 -0.0011 0.0005 0.6191 0.0254 -0.0064 -0.4542 -0.0167 0.0024 0.2202 -0.0173 -0.0042 0.0217 0.0072 -0.0178 -0.0019 0.0140 0.0007 -0.0072 -0.0024 0.0014 0.0064 -0.0006 -0.0015 0.0010 0.0010 -0.0039 -0.0032 -0.0091 886. (0.32040) BD*( 2) C 3 - C 5 ( 50.67%) 0.7118* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 -0.0070 0.0008 -0.0003 0.0005 0.5547 -0.0076 0.0133 0.8293 -0.0132 0.0186 0.0570 -0.0022 0.0024 0.0040 0.0050 0.0000 -0.0014 -0.0067 -0.0003 0.0087 0.0108 -0.0029 -0.0006 0.0018 0.0060 0.0080 0.0025 -0.0013 0.0103 -0.0031 ( 49.33%) -0.7024* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0024 0.0010 0.0007 0.0006 0.5792 -0.0097 0.0100 0.8134 -0.0132 0.0140 0.0432 -0.0003 -0.0007 -0.0004 -0.0024 -0.0064 -0.0043 -0.0098 -0.0046 -0.0067 -0.0067 -0.0002 -0.0007 0.0003 0.0040 0.0066 -0.0008 -0.0009 0.0117 -0.0035 887. (0.01675) BD*( 1) C 3 - H 29 ( 39.12%) 0.6254* C 3 s( 28.01%)p 2.57( 71.91%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0004 0.5291 -0.0128 -0.0005 0.0001 -0.5372 0.0137 0.0075 0.3246 -0.0108 -0.0045 0.5699 -0.0071 -0.0085 -0.0122 -0.0016 -0.0167 -0.0084 0.0091 0.0053 0.0057 0.0020 0.0031 0.0006 -0.0001 -0.0042 0.0019 0.0035 -0.0056 0.0009 0.0062 ( 60.88%) -0.7803* H 29 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0015 0.0016 0.0111 -0.0058 -0.0109 888. (0.01622) BD*( 1) C 4 - C 6 ( 49.85%) 0.7061* C 4 s( 35.75%)p 1.79( 64.12%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 -0.5978 -0.0072 -0.0116 0.0000 -0.6086 -0.0184 0.0044 0.4701 0.0129 -0.0012 -0.2211 0.0210 0.0014 0.0223 0.0075 -0.0179 -0.0039 0.0144 0.0029 -0.0046 -0.0020 0.0017 0.0073 0.0005 0.0022 -0.0013 -0.0006 0.0031 0.0039 0.0083 ( 50.15%) -0.7081* C 6 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5994 -0.0049 0.0024 0.0005 0.5947 0.0109 -0.0084 -0.4615 -0.0095 0.0049 0.2675 0.0321 -0.0011 0.0279 0.0055 -0.0051 -0.0059 0.0043 0.0045 -0.0073 -0.0016 0.0110 0.0042 -0.0030 0.0009 -0.0006 0.0010 -0.0052 -0.0034 -0.0070 889. (0.01571) BD*( 1) C 4 - H 30 ( 38.90%) 0.6237* C 4 s( 28.22%)p 2.54( 71.70%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0004 0.5311 -0.0074 -0.0115 -0.0002 -0.1180 0.0077 -0.0005 0.1332 -0.0072 -0.0014 -0.8276 0.0142 0.0115 -0.0052 0.0033 0.0052 0.0024 -0.0057 -0.0024 0.0020 -0.0013 0.0215 0.0093 -0.0084 -0.0024 0.0032 -0.0007 0.0037 0.0007 0.0022 ( 61.10%) -0.7817* H 30 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0002 0.0016 0.0025 -0.0027 0.0166 890. (0.01523) BD*( 1) C 5 - C 7 ( 49.94%) 0.7067* C 5 s( 35.58%)p 1.81( 64.27%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 -0.5964 -0.0069 -0.0008 0.0002 -0.5124 -0.0275 0.0018 0.3357 0.0209 -0.0039 0.5160 -0.0042 -0.0023 0.0101 0.0044 0.0248 0.0050 -0.0159 -0.0040 -0.0035 -0.0021 -0.0176 0.0029 -0.0004 -0.0024 0.0014 0.0029 -0.0076 0.0014 0.0076 ( 50.06%) -0.7076* C 7 s( 35.63%)p 1.80( 64.25%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5969 -0.0057 -0.0010 0.0003 0.4694 0.0009 -0.0048 -0.3324 0.0015 0.0006 -0.5572 -0.0357 0.0035 0.0210 0.0031 0.0170 0.0090 -0.0112 -0.0067 -0.0071 -0.0016 0.0015 -0.0035 -0.0021 0.0054 -0.0040 -0.0022 0.0056 -0.0014 -0.0050 891. (0.01344) BD*( 1) C 5 - H 36 ( 39.15%) 0.6257* C 5 s( 28.43%)p 2.51( 71.49%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5331 0.0089 0.0019 -0.0007 -0.1253 0.0035 0.0026 0.1315 -0.0034 -0.0004 -0.8255 0.0196 0.0061 -0.0117 0.0007 -0.0046 -0.0032 0.0051 0.0025 0.0046 -0.0003 -0.0195 -0.0072 -0.0085 -0.0008 0.0019 -0.0030 0.0093 0.0015 0.0024 ( 60.85%) -0.7801* H 36 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0008 -0.0010 0.0028 -0.0033 0.0215 892. (0.01512) BD*( 1) C 6 - C 7 ( 50.01%) 0.7072* C 6 s( 35.57%)p 1.81( 64.27%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.5964 0.0072 0.0009 -0.0002 0.1436 0.0237 0.0003 -0.1369 -0.0187 0.0018 0.7760 0.0160 -0.0036 0.0004 0.0003 -0.0008 0.0051 -0.0013 -0.0042 -0.0004 0.0001 0.0370 0.0059 0.0082 0.0038 -0.0041 0.0016 -0.0063 -0.0008 -0.0019 ( 49.99%) -0.7070* C 7 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5981 0.0053 0.0004 -0.0003 -0.1024 0.0169 0.0023 0.1036 -0.0119 0.0010 -0.7865 -0.0292 0.0056 -0.0083 0.0014 0.0133 0.0018 -0.0114 -0.0020 0.0016 -0.0001 0.0215 0.0122 -0.0094 -0.0001 0.0016 -0.0011 0.0032 0.0007 0.0017 893. (0.32455) BD*( 2) C 6 - C 7 ( 50.03%) 0.7073* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0001 -0.0012 -0.0002 0.0006 0.0004 0.6034 -0.0109 0.0090 0.7963 -0.0131 0.0122 0.0297 -0.0015 0.0015 0.0002 -0.0013 0.0068 0.0057 0.0092 0.0082 -0.0074 -0.0019 0.0016 -0.0002 0.0009 0.0049 0.0064 0.0018 -0.0008 0.0106 -0.0045 ( 49.97%) -0.7069* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 -0.0003 0.0002 0.0010 0.0005 0.5984 -0.0112 0.0081 0.8000 -0.0154 0.0133 0.0273 -0.0004 0.0003 -0.0021 -0.0018 -0.0031 -0.0057 -0.0062 -0.0064 -0.0113 -0.0058 -0.0016 -0.0005 0.0010 0.0055 0.0076 -0.0007 -0.0009 0.0100 -0.0031 894. (0.01336) BD*( 1) C 6 - H 37 ( 39.09%) 0.6252* C 6 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5332 0.0095 -0.0014 -0.0008 -0.5093 0.0141 0.0032 0.3640 -0.0086 -0.0014 0.5677 -0.0133 -0.0025 -0.0019 0.0044 0.0190 0.0063 -0.0138 -0.0050 -0.0003 -0.0014 -0.0013 0.0001 0.0045 -0.0029 0.0014 0.0025 -0.0074 0.0034 0.0091 ( 60.91%) -0.7805* H 37 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0008 -0.0010 0.0128 -0.0093 -0.0150 895. (0.01286) BD*( 1) C 7 - H 28 ( 39.18%) 0.6260* C 7 s( 28.54%)p 2.50( 71.38%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5342 0.0086 0.0014 -0.0006 -0.6398 0.0153 0.0049 0.4872 -0.0112 -0.0019 -0.2582 0.0064 0.0015 0.0090 0.0071 -0.0111 -0.0044 0.0075 0.0032 -0.0021 -0.0020 0.0173 0.0043 -0.0016 -0.0016 0.0019 -0.0006 0.0039 0.0043 0.0117 ( 60.82%) -0.7798* H 28 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0005 -0.0011 0.0163 -0.0125 0.0065 896. (0.05130) BD*( 1)Si 9 - C 13 ( 73.01%) 0.8544*Si 9 s( 29.85%)p 2.34( 69.70%)d 0.01( 0.39%) f 0.00( 0.06%) 0.0000 0.0002 0.5463 0.0059 -0.0023 0.0003 0.5440 -0.0051 0.0026 0.0038 -0.0004 -0.5765 -0.0040 0.0036 -0.0045 0.0000 0.2619 -0.0087 0.0033 -0.0007 -0.0419 0.0057 0.0152 -0.0070 -0.0249 -0.0025 -0.0160 -0.0009 -0.0302 0.0037 0.0002 -0.0037 -0.0115 0.0116 0.0122 0.0097 0.0095 ( 26.99%) -0.5195* C 13 s( 30.94%)p 2.22( 68.84%)d 0.01( 0.20%) f 0.00( 0.01%) -0.0002 0.5555 0.0288 -0.0082 -0.0001 -0.5252 -0.0316 0.0050 0.6022 0.0328 -0.0055 -0.2184 -0.0100 0.0015 -0.0349 0.0040 0.0125 0.0007 -0.0164 -0.0011 -0.0101 0.0010 -0.0158 -0.0030 0.0013 0.0005 -0.0006 0.0006 0.0044 0.0099 0.0053 897. (0.05422) BD*( 1)Si 9 - C 38 ( 72.95%) 0.8541*Si 9 s( 30.12%)p 2.31( 69.43%)d 0.01( 0.40%) f 0.00( 0.06%) 0.0000 0.0003 0.5487 -0.0023 0.0056 -0.0004 -0.6591 -0.0042 -0.0030 -0.0044 0.0001 0.1203 -0.0046 0.0019 0.0008 0.0001 0.4951 -0.0094 0.0070 0.0010 -0.0026 -0.0026 -0.0504 0.0018 0.0018 -0.0093 0.0369 0.0011 -0.0005 0.0015 0.0003 0.0004 -0.0044 -0.0221 -0.0061 -0.0018 -0.0063 ( 27.05%) -0.5201* C 38 s( 31.06%)p 2.21( 68.71%)d 0.01( 0.21%) f 0.00( 0.01%) -0.0002 0.5565 0.0290 -0.0048 0.0000 0.6774 0.0391 -0.0096 -0.0548 -0.0032 0.0001 -0.4723 -0.0226 0.0047 -0.0042 0.0008 -0.0380 0.0047 0.0019 0.0011 0.0255 0.0009 0.0008 0.0020 0.0072 0.0041 0.0009 -0.0081 0.0011 0.0027 -0.0011 898. (0.03270) BD*( 1)Si 9 - H 49 ( 60.54%) 0.7781*Si 9 s( 27.34%)p 2.63( 71.93%)d 0.02( 0.66%) f 0.00( 0.07%) 0.0000 -0.0009 0.5228 -0.0093 -0.0002 -0.0001 -0.1972 0.0012 -0.0032 0.0012 -0.0001 -0.0686 0.0079 -0.0035 0.0028 0.0000 -0.8219 -0.0055 0.0084 0.0043 0.0032 -0.0069 0.0345 0.0000 0.0221 0.0109 0.0037 -0.0001 0.0689 0.0047 -0.0037 -0.0027 0.0069 0.0078 -0.0010 -0.0227 -0.0031 ( 39.46%) -0.6282* H 49 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0037 0.0001 0.0101 0.0064 0.0421 899. (0.00986) BD*( 1) C 11 - C 26 ( 50.30%) 0.7092* C 11 s( 27.36%)p 2.65( 72.50%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5225 -0.0244 -0.0017 -0.0002 -0.3866 -0.0015 0.0048 0.7581 0.0200 -0.0026 0.0046 -0.0139 -0.0091 -0.0258 -0.0069 -0.0081 0.0010 0.0092 -0.0005 -0.0119 -0.0081 -0.0135 -0.0069 -0.0045 0.0003 -0.0054 0.0007 -0.0011 0.0064 0.0002 ( 49.70%) -0.7050* C 26 s( 27.93%)p 2.58( 72.01%)d 0.00( 0.06%) f 0.00( 0.00%) 0.0001 0.5283 0.0123 -0.0030 0.0000 0.3864 0.0117 0.0035 -0.7497 -0.0025 0.0086 -0.0898 -0.0195 -0.0066 -0.0140 -0.0047 -0.0005 0.0002 -0.0062 0.0036 -0.0138 -0.0021 -0.0088 -0.0050 0.0016 -0.0006 0.0016 -0.0016 -0.0030 -0.0040 0.0010 900. (0.01269) BD*( 1) C 11 - H 34 ( 39.64%) 0.6296* C 11 s( 22.86%)p 3.37( 76.98%)d 0.01( 0.14%) f 0.00( 0.01%) 0.0001 -0.4780 -0.0013 -0.0103 -0.0003 -0.8350 -0.0131 -0.0101 -0.0955 0.0050 -0.0066 -0.2511 0.0059 0.0008 -0.0085 -0.0019 -0.0271 -0.0023 -0.0079 0.0016 -0.0188 -0.0111 0.0074 0.0048 0.0040 0.0024 0.0036 -0.0028 -0.0016 -0.0065 -0.0002 ( 60.36%) -0.7769* H 34 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0022 -0.0001 0.0178 0.0015 0.0056 901. (0.00902) BD*( 1) C 11 - H 35 ( 38.63%) 0.6215* C 11 s( 25.02%)p 2.99( 74.86%)d 0.00( 0.11%) f 0.00( 0.01%) -0.0001 0.4999 -0.0140 0.0089 -0.0002 -0.0085 -0.0006 0.0030 -0.3443 -0.0005 0.0004 -0.7936 -0.0020 -0.0125 0.0029 0.0015 0.0069 -0.0018 0.0174 0.0070 -0.0027 0.0002 0.0247 0.0097 -0.0048 -0.0009 -0.0060 0.0037 0.0027 0.0017 0.0004 ( 61.37%) -0.7834* H 35 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0013 0.0000 0.0002 0.0074 0.0163 902. (0.01180) BD*( 1) C 12 - H 24 ( 38.41%) 0.6197* C 12 s( 22.17%)p 3.50( 77.66%)d 0.01( 0.16%) f 0.00( 0.01%) -0.0001 0.4708 -0.0005 0.0084 0.0002 -0.8806 -0.0054 -0.0077 0.0296 0.0008 0.0063 -0.0106 0.0077 0.0043 0.0065 -0.0015 0.0161 -0.0033 0.0033 0.0013 0.0308 0.0083 -0.0157 -0.0037 0.0023 0.0047 -0.0013 0.0018 0.0002 -0.0051 -0.0006 ( 61.59%) -0.7848* H 24 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0019 0.0003 0.0179 0.0030 -0.0007 903. (0.00933) BD*( 1) C 12 - H 25 ( 38.04%) 0.6167* C 12 s( 23.97%)p 3.17( 75.90%)d 0.01( 0.12%) f 0.00( 0.01%) 0.0002 -0.4895 0.0099 -0.0070 0.0000 -0.2489 0.0006 0.0013 0.0924 -0.0047 -0.0047 -0.8296 -0.0006 -0.0110 0.0102 0.0008 -0.0205 -0.0026 0.0085 0.0005 -0.0047 -0.0014 -0.0229 -0.0093 -0.0052 -0.0054 0.0032 -0.0001 -0.0007 0.0027 0.0001 ( 61.96%) -0.7872* H 25 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0012 -0.0003 0.0025 -0.0035 0.0181 904. (0.01634) BD*( 1) C 12 - C 27 ( 49.40%) 0.7029* C 12 s( 29.38%)p 2.40( 70.48%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5415 0.0223 0.0037 0.0003 -0.3165 -0.0054 0.0031 -0.7005 -0.0234 -0.0024 0.3365 -0.0033 -0.0084 -0.0176 -0.0043 0.0173 0.0007 0.0225 0.0053 0.0112 0.0057 -0.0018 0.0046 -0.0051 -0.0040 -0.0002 -0.0038 0.0039 0.0059 0.0006 ( 50.60%) -0.7113* C 27 s( 27.39%)p 2.65( 72.54%)d 0.00( 0.07%) f 0.00( 0.00%) -0.0001 -0.5231 -0.0153 0.0013 0.0000 0.3186 0.0101 0.0027 0.6759 -0.0001 -0.0094 -0.4079 -0.0198 -0.0020 -0.0121 -0.0035 0.0073 0.0010 0.0100 0.0067 0.0160 0.0014 0.0066 0.0027 0.0027 -0.0012 0.0004 -0.0001 -0.0006 -0.0044 -0.0026 905. (0.02175) BD*( 1) C 13 - C 14 ( 49.66%) 0.7047* C 13 s( 34.44%)p 1.90( 65.39%)d 0.00( 0.16%) f 0.00( 0.01%) 0.0001 -0.5862 0.0260 -0.0080 -0.0002 -0.3690 0.0076 0.0004 0.4282 -0.0117 -0.0019 0.5777 -0.0236 -0.0022 0.0247 0.0061 0.0182 0.0112 -0.0158 -0.0137 0.0027 0.0009 -0.0027 -0.0007 0.0034 -0.0045 0.0055 -0.0015 -0.0072 0.0044 0.0033 ( 50.34%) -0.7095* C 14 s( 36.44%)p 1.74( 63.49%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 -0.6036 -0.0050 0.0031 0.0007 0.3843 0.0201 -0.0034 -0.4486 -0.0190 0.0053 -0.5340 -0.0019 0.0030 0.0103 0.0068 0.0076 0.0082 -0.0090 -0.0102 0.0021 0.0006 -0.0111 -0.0013 0.0006 0.0014 -0.0020 0.0004 0.0075 -0.0025 -0.0020 906. (0.35328) BD*( 2) C 13 - C 14 ( 47.15%) 0.6867* C 13 s( 0.03%)p99.99( 99.92%)d 0.78( 0.02%) f 0.74( 0.02%) 0.0001 0.0136 -0.0011 0.0113 0.0003 -0.7510 0.0083 -0.0113 -0.6590 0.0068 -0.0092 0.0226 -0.0024 0.0008 -0.0004 0.0016 0.0027 0.0025 0.0012 0.0016 0.0020 -0.0147 0.0023 -0.0003 0.0008 -0.0069 -0.0068 -0.0016 -0.0012 -0.0064 0.0098 ( 52.85%) -0.7270* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0023 0.0032 -0.0009 0.0005 -0.7385 0.0036 -0.0089 -0.6730 0.0064 -0.0100 0.0311 -0.0011 0.0005 0.0000 -0.0009 -0.0078 -0.0074 -0.0046 -0.0078 0.0001 0.0044 0.0016 -0.0006 0.0012 -0.0054 -0.0047 0.0006 -0.0011 -0.0075 0.0090 907. (0.02368) BD*( 1) C 13 - C 15 ( 49.37%) 0.7026* C 13 s( 34.49%)p 1.89( 65.35%)d 0.00( 0.14%) f 0.00( 0.02%) 0.0001 -0.5868 0.0248 -0.0006 0.0000 -0.1472 -0.0019 0.0015 0.1284 0.0028 0.0001 -0.7838 0.0315 0.0021 0.0133 -0.0018 -0.0168 -0.0075 0.0107 0.0081 0.0010 -0.0007 -0.0217 -0.0159 -0.0105 -0.0021 0.0008 0.0003 0.0056 0.0019 0.0018 ( 50.63%) -0.7116* C 15 s( 36.07%)p 1.77( 63.86%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 -0.6006 -0.0061 -0.0026 -0.0004 0.1816 0.0141 0.0006 -0.1579 -0.0133 0.0000 0.7617 0.0125 -0.0007 0.0046 -0.0001 -0.0039 -0.0051 0.0029 0.0043 0.0009 -0.0003 -0.0179 -0.0131 0.0043 0.0041 -0.0033 0.0003 -0.0055 -0.0003 -0.0007 908. (0.01786) BD*( 1) C 14 - C 16 ( 50.05%) 0.7075* C 14 s( 35.62%)p 1.80( 64.24%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5967 0.0092 0.0022 0.0001 0.5297 0.0172 -0.0042 -0.5706 -0.0181 0.0033 0.1876 -0.0190 -0.0029 -0.0224 -0.0084 0.0168 0.0018 -0.0177 -0.0020 -0.0009 -0.0006 -0.0066 -0.0069 -0.0015 -0.0017 0.0018 0.0001 -0.0025 -0.0081 -0.0066 ( 49.95%) -0.7067* C 16 s( 35.92%)p 1.78( 63.95%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5993 0.0051 0.0015 -0.0003 -0.5297 -0.0112 0.0043 0.5507 0.0106 -0.0064 -0.2332 -0.0317 0.0013 -0.0287 -0.0085 0.0021 0.0048 -0.0022 -0.0049 -0.0019 -0.0005 -0.0121 -0.0045 0.0028 -0.0001 0.0000 -0.0002 0.0048 0.0064 0.0056 909. (0.01595) BD*( 1) C 14 - H 19 ( 39.26%) 0.6266* C 14 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5279 -0.0117 0.0007 0.0006 -0.1567 0.0051 0.0030 0.1356 -0.0052 -0.0013 -0.8228 0.0209 0.0017 0.0041 0.0034 0.0089 0.0029 -0.0089 -0.0023 0.0007 0.0003 0.0154 0.0109 -0.0083 -0.0025 0.0008 0.0005 0.0090 0.0019 0.0018 ( 60.74%) -0.7793* H 19 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0012 0.0042 -0.0035 0.0207 910. (0.01863) BD*( 1) C 15 - C 17 ( 50.18%) 0.7084* C 15 s( 35.72%)p 1.80( 64.15%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5975 0.0061 0.0111 0.0000 0.5250 0.0066 -0.0001 -0.5589 -0.0051 0.0028 0.2293 0.0298 -0.0008 -0.0283 -0.0088 0.0024 0.0049 -0.0019 -0.0054 -0.0020 0.0000 -0.0129 -0.0068 -0.0027 0.0006 -0.0002 0.0002 -0.0055 -0.0059 -0.0058 ( 49.82%) -0.7059* C 17 s( 36.25%)p 1.75( 63.63%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6021 0.0055 -0.0027 -0.0006 -0.5397 -0.0195 0.0044 0.5563 0.0217 -0.0069 -0.1850 0.0191 0.0037 -0.0245 -0.0074 0.0139 0.0018 -0.0134 -0.0025 -0.0007 -0.0006 -0.0042 -0.0066 0.0000 0.0020 -0.0024 -0.0002 0.0027 0.0065 0.0061 911. (0.30512) BD*( 2) C 15 - C 17 ( 50.92%) 0.7136* C 15 s( 0.03%)p99.99( 99.93%)d 1.14( 0.03%) f 0.67( 0.02%) 0.0000 0.0006 0.0077 -0.0142 -0.0008 0.7348 -0.0110 0.0112 0.6765 -0.0121 0.0100 -0.0345 0.0012 0.0001 0.0010 -0.0017 -0.0062 -0.0008 -0.0041 -0.0003 0.0099 0.0112 0.0034 -0.0014 -0.0005 0.0062 0.0062 0.0013 0.0002 0.0064 -0.0075 ( 49.08%) -0.7006* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 0.0024 -0.0016 0.0004 -0.0008 0.7247 -0.0091 0.0100 0.6873 -0.0108 0.0106 -0.0398 0.0009 -0.0007 -0.0018 0.0000 -0.0092 -0.0031 -0.0088 -0.0042 -0.0081 -0.0063 0.0015 0.0001 -0.0003 0.0057 0.0047 -0.0004 0.0011 0.0082 -0.0095 912. (0.01637) BD*( 1) C 15 - H 20 ( 38.89%) 0.6236* C 15 s( 28.15%)p 2.55( 71.77%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0004 0.5304 -0.0090 -0.0127 -0.0004 -0.3871 0.0103 0.0041 0.4506 -0.0115 -0.0030 0.6036 -0.0079 -0.0085 -0.0134 -0.0013 -0.0112 -0.0076 0.0134 0.0086 -0.0016 -0.0006 0.0091 0.0022 0.0001 -0.0032 0.0042 -0.0008 -0.0061 0.0049 0.0034 ( 61.11%) -0.7817* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0004 0.0017 0.0075 -0.0092 -0.0123 913. (0.01530) BD*( 1) C 16 - C 18 ( 49.96%) 0.7068* C 16 s( 35.58%)p 1.81( 64.28%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5965 -0.0069 -0.0009 0.0001 -0.1797 -0.0220 0.0028 0.1493 0.0223 -0.0006 -0.7661 -0.0158 0.0046 0.0006 0.0004 -0.0031 -0.0057 -0.0004 0.0052 -0.0005 0.0000 -0.0340 -0.0085 -0.0067 -0.0048 0.0035 0.0003 0.0066 0.0012 0.0011 ( 50.04%) -0.7074* C 18 s( 35.71%)p 1.80( 64.16%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5976 -0.0062 -0.0012 0.0003 0.1451 -0.0129 0.0005 -0.1078 0.0147 0.0019 0.7795 0.0293 -0.0055 0.0085 -0.0014 -0.0157 -0.0025 0.0136 0.0017 -0.0007 0.0002 -0.0220 -0.0112 0.0099 0.0023 -0.0002 -0.0002 -0.0035 -0.0013 -0.0013 914. (0.32232) BD*( 2) C 16 - C 18 ( 49.18%) 0.7013* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0014 0.0002 0.0009 0.0004 -0.7288 0.0137 -0.0130 -0.6828 0.0130 -0.0111 0.0390 -0.0014 0.0022 0.0004 -0.0008 -0.0084 -0.0077 -0.0075 -0.0066 0.0068 0.0019 0.0021 0.0000 0.0012 -0.0060 -0.0058 -0.0017 -0.0014 -0.0071 0.0090 ( 50.82%) -0.7129* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0012 -0.0004 0.0013 0.0004 -0.7269 0.0131 -0.0122 -0.6848 0.0123 -0.0093 0.0397 -0.0009 0.0000 0.0009 -0.0004 0.0043 0.0064 0.0044 0.0060 0.0117 0.0065 -0.0015 -0.0006 0.0008 -0.0065 -0.0060 0.0011 -0.0011 -0.0063 0.0084 915. (0.01354) BD*( 1) C 16 - H 21 ( 39.18%) 0.6259* C 16 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5332 0.0094 0.0024 -0.0005 -0.3924 0.0096 0.0026 0.4540 -0.0113 -0.0046 0.5951 -0.0140 -0.0036 -0.0020 0.0038 0.0167 0.0057 -0.0180 -0.0065 0.0007 0.0006 -0.0005 -0.0017 0.0051 -0.0014 0.0029 -0.0013 -0.0077 0.0072 0.0054 ( 60.82%) -0.7799* H 21 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0012 0.0100 -0.0116 -0.0154 916. (0.01560) BD*( 1) C 17 - C 18 ( 50.07%) 0.7076* C 17 s( 35.29%)p 1.83( 64.54%)d 0.00( 0.16%) f 0.00( 0.02%) 0.0000 0.5940 0.0071 0.0013 -0.0002 0.3890 0.0236 -0.0027 -0.4439 -0.0238 0.0011 -0.5440 0.0033 0.0029 -0.0091 -0.0042 -0.0198 -0.0052 0.0241 0.0051 -0.0017 -0.0007 0.0207 -0.0018 0.0000 0.0025 -0.0031 0.0009 0.0086 -0.0064 -0.0045 ( 49.93%) -0.7066* C 18 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5982 0.0046 0.0005 -0.0004 -0.3601 0.0024 0.0006 0.4149 -0.0001 -0.0046 0.5814 0.0353 -0.0041 -0.0196 -0.0033 -0.0126 -0.0077 0.0147 0.0086 -0.0015 -0.0010 0.0003 0.0044 0.0024 -0.0044 0.0049 -0.0009 -0.0055 0.0038 0.0028 917. (0.01372) BD*( 1) C 17 - H 22 ( 39.09%) 0.6252* C 17 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5328 0.0099 -0.0012 -0.0008 -0.1727 0.0045 -0.0001 0.1367 -0.0057 -0.0006 -0.8162 0.0203 0.0030 -0.0114 -0.0001 -0.0050 -0.0047 0.0047 0.0037 -0.0013 -0.0001 -0.0192 -0.0078 -0.0087 -0.0025 0.0006 0.0004 0.0096 0.0024 0.0024 ( 60.91%) -0.7804* H 22 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 0.0042 -0.0027 0.0211 918. (0.01302) BD*( 1) C 18 - H 23 ( 39.22%) 0.6263* C 18 s( 28.45%)p 2.51( 71.47%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5333 0.0085 0.0017 -0.0007 -0.5651 0.0134 0.0022 0.5879 -0.0147 -0.0041 -0.2217 0.0050 0.0015 0.0096 0.0076 -0.0081 -0.0030 0.0099 0.0032 0.0003 0.0002 0.0177 0.0049 -0.0014 -0.0019 0.0013 -0.0005 0.0033 0.0096 0.0083 ( 60.78%) -0.7796* H 23 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0005 -0.0012 0.0145 -0.0150 0.0057 919. (0.01559) BD*( 1) C 26 - C 27 ( 50.48%) 0.7105* C 26 s( 26.17%)p 2.82( 73.74%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0002 0.5115 0.0082 -0.0019 0.0001 -0.0683 -0.0017 0.0021 0.2262 0.0209 0.0066 0.8252 0.0055 -0.0078 -0.0006 0.0005 -0.0033 -0.0004 0.0039 0.0041 -0.0027 0.0018 0.0282 0.0054 0.0062 -0.0003 0.0002 -0.0005 -0.0019 -0.0029 0.0003 ( 49.52%) -0.7037* C 27 s( 26.87%)p 2.72( 73.04%)d 0.00( 0.08%) f 0.00( 0.00%) 0.0002 0.5183 0.0084 -0.0037 0.0002 0.0521 0.0014 -0.0030 -0.1320 0.0174 0.0090 -0.8425 -0.0105 0.0051 0.0001 -0.0008 -0.0024 -0.0006 0.0135 0.0021 -0.0063 0.0027 0.0218 0.0067 -0.0036 0.0015 -0.0043 0.0013 0.0005 0.0033 0.0017 920. (0.01489) BD*( 1) C 26 - H 31 ( 39.41%) 0.6278* C 26 s( 23.58%)p 3.23( 76.28%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0002 -0.4855 0.0038 -0.0059 0.0002 -0.4372 0.0099 -0.0032 -0.6190 0.0121 -0.0037 0.4338 -0.0054 0.0017 -0.0284 0.0004 0.0106 0.0026 0.0194 0.0033 0.0002 0.0028 0.0090 -0.0006 -0.0028 -0.0011 -0.0006 -0.0003 0.0038 0.0038 0.0003 ( 60.59%) -0.7784* H 31 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0003 0.0085 0.0151 -0.0109 921. (0.01747) BD*( 1) C 26 - H 32 ( 40.09%) 0.6331* C 26 s( 22.30%)p 3.48( 77.55%)d 0.01( 0.15%) f 0.00( 0.00%) -0.0001 0.4720 -0.0140 -0.0015 0.0002 -0.8081 0.0073 -0.0044 -0.0430 0.0049 0.0017 -0.3471 -0.0053 -0.0018 0.0139 -0.0028 0.0153 0.0051 0.0008 0.0001 0.0297 0.0012 -0.0119 -0.0002 0.0037 0.0004 0.0008 -0.0022 -0.0008 -0.0033 -0.0002 ( 59.91%) -0.7740* H 32 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0029 0.0002 0.0179 0.0004 0.0097 922. (0.01533) BD*( 1) C 27 - H 33 ( 39.87%) 0.6314* C 27 s( 22.37%)p 3.46( 77.48%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0001 -0.4727 0.0157 0.0001 -0.0001 -0.8041 0.0082 -0.0052 -0.1745 -0.0060 -0.0018 -0.3126 0.0000 -0.0017 0.0009 -0.0046 -0.0186 -0.0039 -0.0047 -0.0005 -0.0289 -0.0016 0.0143 0.0004 0.0033 0.0005 0.0018 -0.0021 -0.0012 -0.0033 -0.0023 ( 60.13%) -0.7755* H 33 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0025 -0.0002 0.0187 0.0059 0.0072 923. (0.01270) BD*( 1) C 27 - H 50 ( 39.37%) 0.6274* C 27 s( 23.36%)p 3.27( 76.49%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0002 -0.4833 0.0049 -0.0050 0.0002 0.4975 -0.0105 0.0030 -0.7020 0.0102 -0.0032 -0.1561 0.0019 -0.0004 0.0303 0.0026 0.0011 0.0020 -0.0083 -0.0019 -0.0006 0.0036 0.0192 0.0023 0.0017 -0.0006 0.0019 -0.0007 0.0014 -0.0051 -0.0010 ( 60.63%) -0.7787* H 50 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0002 -0.0098 0.0181 0.0043 924. (0.02161) BD*( 1) C 38 - C 39 ( 49.58%) 0.7041* C 38 s( 34.42%)p 1.90( 65.38%)d 0.01( 0.18%) f 0.00( 0.02%) 0.0001 -0.5861 0.0256 -0.0032 0.0000 0.3129 -0.0009 0.0034 0.6732 -0.0268 -0.0035 -0.3193 0.0055 -0.0022 -0.0225 -0.0118 0.0209 0.0037 0.0191 0.0114 0.0079 0.0059 0.0088 0.0031 0.0090 0.0005 -0.0035 0.0038 -0.0088 -0.0059 -0.0046 ( 50.42%) -0.7101* C 39 s( 36.22%)p 1.76( 63.72%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 -0.6018 -0.0059 -0.0045 0.0003 -0.3441 -0.0191 0.0022 -0.6380 -0.0073 -0.0001 0.3333 0.0130 0.0008 -0.0073 -0.0076 0.0046 0.0044 0.0082 0.0084 0.0084 0.0075 0.0049 0.0051 -0.0051 -0.0012 0.0016 -0.0018 0.0074 0.0035 -0.0005 925. (0.35092) BD*( 2) C 38 - C 39 ( 47.71%) 0.6907* C 38 s( 0.02%)p99.99( 99.93%)d 1.35( 0.03%) f 1.33( 0.02%) -0.0001 -0.0123 -0.0053 -0.0025 0.0002 -0.5668 0.0062 -0.0091 -0.1324 0.0016 -0.0020 -0.8125 0.0132 -0.0127 0.0018 0.0049 -0.0001 0.0049 0.0004 0.0045 -0.0014 0.0059 0.0015 -0.0118 0.0023 0.0126 0.0026 0.0073 0.0039 0.0012 0.0022 ( 52.29%) -0.7231* C 39 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0007 0.0030 0.0000 0.0001 -0.5520 0.0022 -0.0084 -0.1329 0.0034 -0.0022 -0.8227 0.0067 -0.0148 -0.0054 -0.0058 0.0025 0.0003 -0.0087 -0.0082 0.0034 -0.0002 -0.0020 0.0048 0.0017 0.0116 0.0037 0.0057 0.0025 0.0013 0.0006 926. (0.02171) BD*( 1) C 38 - C 40 ( 49.58%) 0.7041* C 38 s( 34.38%)p 1.90( 65.42%)d 0.01( 0.17%) f 0.00( 0.02%) 0.0000 -0.5858 0.0251 -0.0018 0.0000 0.3438 -0.0026 0.0035 -0.7228 0.0271 0.0039 -0.1132 -0.0003 -0.0021 0.0279 0.0131 0.0148 0.0001 -0.0083 -0.0070 0.0087 0.0077 0.0163 0.0075 0.0038 -0.0029 0.0088 -0.0017 0.0053 -0.0090 0.0039 ( 50.42%) -0.7101* C 40 s( 36.19%)p 1.76( 63.75%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 -0.6015 -0.0054 -0.0044 0.0003 -0.3731 -0.0194 0.0025 0.6919 0.0096 -0.0004 0.1380 0.0103 0.0005 0.0095 0.0092 0.0029 0.0020 -0.0018 -0.0028 0.0091 0.0082 0.0078 0.0080 -0.0022 0.0022 -0.0047 0.0001 -0.0053 0.0058 0.0010 927. (0.01772) BD*( 1) C 39 - C 41 ( 50.04%) 0.7074* C 39 s( 35.69%)p 1.80( 64.17%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5973 0.0115 0.0016 0.0003 -0.6662 -0.0128 0.0043 0.0285 -0.0229 -0.0025 0.4429 0.0126 -0.0017 -0.0130 0.0003 -0.0224 -0.0086 0.0093 0.0002 0.0200 0.0073 -0.0022 0.0005 -0.0073 -0.0029 -0.0001 0.0070 0.0019 -0.0020 0.0003 ( 49.96%) -0.7068* C 41 s( 35.96%)p 1.78( 63.91%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5997 0.0050 0.0020 -0.0004 0.6665 0.0198 -0.0067 -0.0742 -0.0275 -0.0003 -0.4337 -0.0087 0.0043 0.0052 -0.0033 -0.0275 -0.0054 -0.0047 0.0025 0.0158 0.0058 -0.0029 -0.0001 0.0072 0.0022 0.0004 -0.0071 0.0011 0.0016 -0.0023 928. (0.01581) BD*( 1) C 39 - H 42 ( 39.09%) 0.6252* C 39 s( 28.05%)p 2.56( 71.87%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0003 0.5294 -0.0143 -0.0060 0.0000 0.3619 -0.0098 -0.0058 -0.7568 0.0138 0.0121 -0.1201 0.0050 0.0020 -0.0164 -0.0066 -0.0051 0.0022 0.0052 0.0026 -0.0119 -0.0053 -0.0113 -0.0037 0.0027 -0.0019 0.0057 -0.0012 0.0040 -0.0060 0.0019 ( 60.91%) -0.7805* H 42 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0007 0.0015 -0.0072 0.0148 0.0019 929. (0.01764) BD*( 1) C 40 - C 43 ( 50.05%) 0.7074* C 40 s( 35.82%)p 1.79( 64.04%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5983 0.0114 0.0022 0.0003 -0.6670 -0.0140 0.0042 0.0726 0.0249 0.0023 0.4352 0.0058 -0.0020 0.0078 -0.0022 -0.0255 -0.0081 -0.0044 0.0018 0.0214 0.0069 0.0014 0.0000 -0.0066 -0.0018 -0.0017 0.0074 -0.0030 -0.0012 0.0020 ( 49.95%) -0.7068* C 43 s( 36.02%)p 1.77( 63.85%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6001 0.0052 0.0020 -0.0004 0.6655 0.0189 -0.0065 -0.0256 0.0245 0.0013 -0.4401 -0.0166 0.0039 -0.0116 0.0021 -0.0253 -0.0061 0.0059 -0.0009 0.0149 0.0061 -0.0057 0.0008 0.0069 0.0024 0.0015 -0.0077 0.0000 0.0016 -0.0002 930. (0.31709) BD*( 2) C 40 - C 43 ( 50.65%) 0.7117* C 40 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0001 -0.0015 0.0007 -0.0002 0.5514 -0.0090 0.0112 0.1332 -0.0029 0.0044 0.8228 -0.0141 0.0178 -0.0051 -0.0030 -0.0025 -0.0037 -0.0057 -0.0017 -0.0017 -0.0044 0.0078 0.0087 -0.0031 -0.0112 -0.0011 -0.0063 -0.0045 -0.0011 -0.0026 ( 49.35%) -0.7025* C 43 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0003 -0.0002 0.0000 0.0001 0.5502 -0.0093 0.0110 0.1330 -0.0028 0.0028 0.8237 -0.0129 0.0156 -0.0051 -0.0006 0.0053 0.0032 -0.0092 -0.0032 0.0057 0.0043 -0.0053 -0.0058 -0.0013 -0.0122 -0.0042 -0.0062 -0.0026 -0.0015 -0.0002 931. (0.01624) BD*( 1) C 40 - H 44 ( 39.30%) 0.6269* C 40 s( 27.95%)p 2.57( 71.97%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0003 -0.5285 0.0139 0.0065 0.0000 -0.3312 0.0095 0.0051 -0.7047 0.0122 0.0116 0.3360 -0.0078 -0.0062 -0.0131 -0.0065 0.0087 -0.0001 0.0134 0.0058 0.0105 0.0045 0.0065 0.0014 -0.0058 -0.0006 0.0021 -0.0020 0.0061 0.0039 0.0022 ( 60.70%) -0.7791* H 44 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0007 -0.0016 0.0064 0.0136 -0.0066 932. (0.01520) BD*( 1) C 41 - C 45 ( 50.02%) 0.7072* C 41 s( 35.51%)p 1.81( 64.34%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5958 0.0074 0.0015 -0.0001 -0.3700 -0.0283 0.0036 0.6983 0.0085 -0.0036 0.1326 0.0175 -0.0015 -0.0172 -0.0064 -0.0003 -0.0015 0.0022 0.0036 -0.0265 -0.0005 -0.0182 -0.0020 -0.0034 0.0023 -0.0060 0.0015 -0.0063 0.0064 -0.0001 ( 49.98%) -0.7070* C 45 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5976 0.0057 0.0017 -0.0002 0.3296 -0.0085 -0.0018 -0.7216 -0.0328 0.0056 -0.1049 0.0111 0.0002 -0.0219 -0.0067 -0.0105 0.0009 0.0085 0.0021 -0.0081 -0.0071 -0.0136 -0.0048 0.0025 -0.0015 0.0067 -0.0018 0.0027 -0.0059 0.0039 933. (0.32516) BD*( 2) C 41 - C 45 ( 49.67%) 0.7048* C 41 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0001 0.0000 0.0004 0.0000 -0.5505 0.0103 -0.0103 -0.1353 0.0026 -0.0024 -0.8231 0.0155 -0.0149 -0.0076 -0.0047 -0.0004 0.0016 -0.0105 -0.0072 0.0003 0.0020 0.0060 0.0004 0.0019 0.0122 0.0014 0.0057 0.0038 0.0005 0.0019 ( 50.33%) -0.7094* C 45 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0004 -0.0002 0.0001 0.0000 -0.5511 0.0104 -0.0101 -0.1325 0.0027 -0.0027 -0.8231 0.0160 -0.0147 0.0005 0.0031 -0.0056 -0.0036 0.0037 0.0063 -0.0072 -0.0043 0.0101 0.0044 0.0029 0.0105 0.0037 0.0071 0.0031 0.0026 0.0012 934. (0.01335) BD*( 1) C 41 - H 46 ( 39.14%) 0.6256* C 41 s( 28.48%)p 2.51( 71.44%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5335 -0.0095 -0.0035 0.0005 -0.3361 0.0085 0.0034 -0.6971 0.0158 0.0057 0.3393 -0.0084 -0.0029 0.0168 0.0049 0.0054 -0.0034 -0.0130 -0.0047 -0.0111 -0.0026 -0.0001 -0.0019 -0.0079 -0.0026 0.0047 -0.0001 0.0083 0.0010 0.0036 ( 60.86%) -0.7801* H 46 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 0.0084 0.0182 -0.0087 935. (0.01529) BD*( 1) C 43 - C 45 ( 49.99%) 0.7071* C 43 s( 35.46%)p 1.82( 64.39%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 -0.5955 -0.0071 -0.0013 0.0001 0.3404 0.0280 -0.0035 0.6456 0.0042 -0.0032 -0.3317 -0.0193 0.0025 -0.0141 -0.0057 0.0044 0.0031 0.0181 0.0042 0.0249 -0.0002 0.0129 -0.0001 0.0066 0.0014 -0.0022 0.0013 -0.0084 -0.0036 -0.0007 ( 50.01%) -0.7071* C 45 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 -0.5972 -0.0057 -0.0015 0.0003 -0.2997 0.0101 0.0016 -0.6747 -0.0341 0.0055 0.3095 -0.0012 -0.0019 -0.0173 -0.0060 0.0158 0.0008 0.0166 0.0061 0.0061 0.0064 0.0071 0.0027 -0.0063 -0.0005 0.0031 -0.0025 0.0046 0.0039 0.0044 936. (0.01343) BD*( 1) C 43 - H 47 ( 39.17%) 0.6259* C 43 s( 28.47%)p 2.51( 71.45%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5334 0.0096 0.0034 -0.0006 0.3686 -0.0091 -0.0039 -0.7500 0.0174 0.0062 -0.1252 0.0034 0.0013 0.0156 0.0060 -0.0099 0.0020 -0.0081 -0.0022 0.0130 0.0031 0.0056 0.0038 0.0031 -0.0016 0.0077 -0.0049 0.0074 -0.0043 0.0023 ( 60.83%) -0.7799* H 47 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 -0.0093 0.0196 0.0031 937. (0.01285) BD*( 1) C 45 - H 48 ( 39.18%) 0.6260* C 45 s( 28.56%)p 2.50( 71.35%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5344 -0.0089 -0.0031 0.0005 -0.7044 0.0162 0.0058 0.0529 -0.0013 -0.0005 0.4628 -0.0107 -0.0038 -0.0007 -0.0008 -0.0105 -0.0073 0.0045 0.0006 0.0203 0.0058 0.0063 -0.0003 -0.0104 -0.0020 -0.0022 0.0072 0.0002 0.0020 0.0014 ( 60.82%) -0.7799* H 48 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0004 0.0011 0.0181 -0.0014 -0.0119 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 - C 2 72.1 327.9 68.1 332.9 6.2 107.9 144.7 3.0 2. BD ( 1) P 1 - H 10 49.6 223.8 80.1 218.7 30.8 -- -- -- 3. BD ( 1) P 1 - C 11 132.4 50.9 158.3 60.2 26.3 51.3 234.9 4.8 4. BD ( 1) P 1 - C 12 59.2 106.9 53.3 102.6 6.9 119.8 288.7 1.9 5. BD ( 1) C 2 - C 3 13.0 309.1 11.8 304.9 1.5 164.0 132.8 3.1 6. BD ( 1) C 2 - C 4 131.8 326.4 133.1 329.2 2.4 51.1 144.4 3.3 7. BD ( 2) C 2 - C 4 131.8 326.4 86.2 55.8 92.0 87.7 52.9 91.1 8. BD ( 1) C 3 - C 5 72.0 324.4 68.1 325.2 4.0 104.1 143.7 3.9 9. BD ( 2) C 3 - C 5 72.0 324.4 93.3 236.1 89.4 92.4 234.6 89.4 10. BD ( 1) C 3 - H 29 48.0 150.3 47.3 149.1 1.1 -- -- -- 11. BD ( 1) C 4 - C 6 72.3 322.1 75.8 322.3 3.6 111.5 142.0 3.8 13. BD ( 1) C 5 - C 7 132.1 325.7 128.4 326.7 3.9 44.1 144.6 3.9 15. BD ( 1) C 6 - C 7 12.4 315.8 16.1 317.5 3.7 171.3 131.9 3.7 16. BD ( 2) C 6 - C 7 12.4 315.8 91.7 232.9 90.2 88.4 53.3 89.9 19. BD ( 1)Si 9 - C 13 73.4 309.0 72.2 313.2 4.2 105.2 131.2 2.6 20. BD ( 1)Si 9 - C 38 54.9 176.0 54.1 170.0 4.9 -- -- -- 21. BD ( 1)Si 9 - H 49 163.3 211.6 165.7 197.2 4.5 -- -- -- 22. BD ( 1) C 11 - C 26 87.1 116.8 91.2 116.3 4.2 97.8 298.4 5.1 23. BD ( 1) C 11 - H 34 73.1 6.4 74.2 6.5 1.1 -- -- -- 25. BD ( 1) C 12 - H 24 90.7 180.2 89.9 177.7 2.7 -- -- -- 26. BD ( 1) C 12 - H 25 17.5 333.6 17.2 341.4 2.4 -- -- -- 27. BD ( 1) C 12 - C 27 115.9 65.6 112.3 66.3 3.7 60.0 243.6 4.5 28. BD ( 1) C 13 - C 14 133.8 310.8 135.1 311.1 1.3 49.0 130.9 2.7 29. BD ( 2) C 13 - C 14 133.8 310.8 88.8 221.3 90.5 88.3 222.3 89.9 30. BD ( 1) C 13 - C 15 15.8 319.1 14.7 318.4 1.1 161.4 138.9 2.8 31. BD ( 1) C 14 - C 16 75.0 313.4 78.3 312.8 3.3 108.9 134.0 3.9 33. BD ( 1) C 15 - C 17 74.7 313.8 71.5 313.4 3.2 101.5 134.2 3.8 34. BD ( 2) C 15 - C 17 74.7 313.8 88.1 222.5 90.7 92.3 43.4 89.7 36. BD ( 1) C 16 - C 18 15.0 321.7 18.6 319.3 3.7 168.7 145.5 3.7 37. BD ( 2) C 16 - C 18 15.0 321.7 92.3 43.1 90.0 87.8 223.2 90.0 39. BD ( 1) C 17 - C 18 134.7 311.1 130.9 311.3 3.8 41.6 131.0 3.7 42. BD ( 1) C 26 - C 27 12.7 107.7 17.7 105.0 5.0 172.1 295.6 5.0 47. BD ( 1) C 38 - C 39 66.0 243.4 -- -- -- 115.1 60.8 2.6 48. BD ( 2) C 38 - C 39 66.0 243.4 35.8 13.1 90.7 145.4 193.3 89.9 49. BD ( 1) C 38 - C 40 81.0 116.9 -- -- -- 100.5 299.1 2.6 50. BD ( 1) C 39 - C 41 56.8 175.8 56.1 179.7 3.3 122.5 351.5 3.7 52. BD ( 1) C 40 - C 43 56.8 175.5 57.3 171.6 3.3 123.7 0.0 3.8 53. BD ( 2) C 40 - C 43 56.8 175.5 145.4 193.7 89.9 145.5 193.6 90.0 55. BD ( 1) C 41 - C 45 81.5 116.2 79.6 119.3 3.6 96.6 293.1 3.7 56. BD ( 2) C 41 - C 45 81.5 116.2 145.4 193.8 90.1 34.6 13.5 89.9 58. BD ( 1) C 43 - C 45 66.4 244.2 64.8 240.6 3.6 112.0 67.7 3.7 94. LP ( 1) O 8 -- -- 152.1 64.2 -- -- -- -- 95. LP ( 2) O 8 -- -- 79.9 145.0 -- -- -- -- 96. LP ( 3) O 8 -- -- 96.8 239.1 -- -- -- -- 97. LP ( 4) O 8 -- -- 38.6 29.1 -- -- -- -- 98. LP*( 1)Si 9 -- -- 89.5 59.8 -- -- -- -- 878. BD*( 1) P 1 - C 2 72.1 327.9 68.1 332.9 6.2 107.9 144.7 3.0 879. BD*( 1) P 1 - H 10 49.6 223.8 80.1 218.7 30.8 -- -- -- 880. BD*( 1) P 1 - C 11 132.4 50.9 158.3 60.2 26.3 51.3 234.9 4.8 881. BD*( 1) P 1 - C 12 59.2 106.9 53.3 102.6 6.9 119.8 288.7 1.9 884. BD*( 2) C 2 - C 4 131.8 326.4 86.2 55.8 92.0 87.7 52.9 91.1 886. BD*( 2) C 3 - C 5 72.0 324.4 93.3 236.1 89.4 92.4 234.6 89.4 893. BD*( 2) C 6 - C 7 12.4 315.8 91.7 232.9 90.2 88.4 53.3 89.9 906. BD*( 2) C 13 - C 14 133.8 310.8 88.8 221.3 90.5 88.3 222.3 89.9 911. BD*( 2) C 15 - C 17 74.7 313.8 88.1 222.5 90.7 92.3 43.4 89.7 914. BD*( 2) C 16 - C 18 15.0 321.7 92.3 43.1 90.0 87.8 223.2 90.0 925. BD*( 2) C 38 - C 39 66.0 243.4 35.8 13.1 90.7 145.4 193.3 89.9 930. BD*( 2) C 40 - C 43 56.8 175.5 145.4 193.7 89.9 145.5 193.6 90.0 933. BD*( 2) C 41 - C 45 81.5 116.2 145.4 193.8 90.1 34.6 13.5 89.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 / 99. RY*( 1) P 1 1.71 1.84 0.050 1. BD ( 1) P 1 - C 2 /153. RY*( 1) C 3 2.27 2.24 0.064 1. BD ( 1) P 1 - C 2 /179. RY*( 1) C 4 2.20 2.22 0.063 1. BD ( 1) P 1 - C 2 /342. RY*( 1) C 11 1.44 2.33 0.052 1. BD ( 1) P 1 - C 2 /879. BD*( 1) P 1 - H 10 6.39 0.90 0.071 1. BD ( 1) P 1 - C 2 /880. BD*( 1) P 1 - C 11 6.47 0.87 0.070 1. BD ( 1) P 1 - C 2 /882. BD*( 1) C 2 - C 3 0.55 1.22 0.023 1. BD ( 1) P 1 - C 2 /883. BD*( 1) C 2 - C 4 0.79 1.21 0.028 1. BD ( 1) P 1 - C 2 /885. BD*( 1) C 3 - C 5 4.60 1.23 0.068 1. BD ( 1) P 1 - C 2 /888. BD*( 1) C 4 - C 6 4.45 1.23 0.067 1. BD ( 1) P 1 - C 2 /899. BD*( 1) C 11 - C 26 0.74 1.04 0.025 1. BD ( 1) P 1 - C 2 /902. BD*( 1) C 12 - H 24 0.53 1.04 0.021 2. BD ( 1) P 1 - H 10 / 99. RY*( 1) P 1 11.62 1.67 0.126 2. BD ( 1) P 1 - H 10 /102. RY*( 4) P 1 1.48 1.55 0.044 2. BD ( 1) P 1 - H 10 /104. RY*( 6) P 1 0.69 1.97 0.034 2. BD ( 1) P 1 - H 10 /124. RY*( 26) P 1 0.56 7.07 0.058 2. BD ( 1) P 1 - H 10 /128. RY*( 2) C 2 0.62 1.43 0.027 2. BD ( 1) P 1 - H 10 /131. RY*( 5) C 2 0.71 2.66 0.040 2. BD ( 1) P 1 - H 10 /342. RY*( 1) C 11 4.61 2.17 0.092 2. BD ( 1) P 1 - H 10 /368. RY*( 1) C 12 1.05 1.87 0.041 2. BD ( 1) P 1 - H 10 /369. RY*( 2) C 12 0.64 1.79 0.031 2. BD ( 1) P 1 - H 10 /878. BD*( 1) P 1 - C 2 7.14 0.73 0.065 2. BD ( 1) P 1 - H 10 /879. BD*( 1) P 1 - H 10 4.52 0.74 0.053 2. BD ( 1) P 1 - H 10 /880. BD*( 1) P 1 - C 11 4.34 0.71 0.051 2. BD ( 1) P 1 - H 10 /881. BD*( 1) P 1 - C 12 8.30 0.71 0.069 2. BD ( 1) P 1 - H 10 /883. BD*( 1) C 2 - C 4 2.19 1.05 0.044 2. BD ( 1) P 1 - H 10 /884. BD*( 2) C 2 - C 4 4.33 0.52 0.045 2. BD ( 1) P 1 - H 10 /902. BD*( 1) C 12 - H 24 0.74 0.88 0.023 2. BD ( 1) P 1 - H 10 /904. BD*( 1) C 12 - C 27 3.28 0.86 0.049 3. BD ( 1) P 1 - C 11 / 99. RY*( 1) P 1 7.47 1.76 0.103 3. BD ( 1) P 1 - C 11 /102. RY*( 4) P 1 1.53 1.64 0.046 3. BD ( 1) P 1 - C 11 /127. RY*( 1) C 2 0.56 2.03 0.031 3. BD ( 1) P 1 - C 11 /128. RY*( 2) C 2 0.70 1.51 0.030 3. BD ( 1) P 1 - C 11 /368. RY*( 1) C 12 1.04 1.95 0.041 3. BD ( 1) P 1 - C 11 /585. RY*( 1) C 26 0.95 1.88 0.039 3. BD ( 1) P 1 - C 11 /878. BD*( 1) P 1 - C 2 4.87 0.82 0.057 3. BD ( 1) P 1 - C 11 /879. BD*( 1) P 1 - H 10 3.74 0.83 0.051 3. BD ( 1) P 1 - C 11 /880. BD*( 1) P 1 - C 11 3.13 0.79 0.046 3. BD ( 1) P 1 - C 11 /881. BD*( 1) P 1 - C 12 6.32 0.79 0.064 3. BD ( 1) P 1 - C 11 /882. BD*( 1) C 2 - C 3 3.64 1.14 0.059 3. BD ( 1) P 1 - C 11 /903. BD*( 1) C 12 - H 25 1.04 0.98 0.029 3. BD ( 1) P 1 - C 11 /919. BD*( 1) C 26 - C 27 0.58 0.95 0.021 3. BD ( 1) P 1 - C 11 /920. BD*( 1) C 26 - H 31 3.36 0.99 0.053 4. BD ( 1) P 1 - C 12 / 99. RY*( 1) P 1 2.46 1.80 0.060 4. BD ( 1) P 1 - C 12 /342. RY*( 1) C 11 1.45 2.30 0.052 4. BD ( 1) P 1 - C 12 /611. RY*( 1) C 27 0.56 2.02 0.030 4. BD ( 1) P 1 - C 12 /879. BD*( 1) P 1 - H 10 6.56 0.87 0.070 4. BD ( 1) P 1 - C 12 /880. BD*( 1) P 1 - C 11 7.51 0.83 0.074 4. BD ( 1) P 1 - C 12 /883. BD*( 1) C 2 - C 4 1.69 1.18 0.040 4. BD ( 1) P 1 - C 12 /884. BD*( 2) C 2 - C 4 0.61 0.64 0.019 4. BD ( 1) P 1 - C 12 /901. BD*( 1) C 11 - H 35 1.74 1.05 0.039 4. BD ( 1) P 1 - C 12 /923. BD*( 1) C 27 - H 50 2.16 1.03 0.043 5. BD ( 1) C 2 - C 3 /179. RY*( 1) C 4 1.06 2.39 0.045 5. BD ( 1) C 2 - C 3 /180. RY*( 2) C 4 0.86 2.41 0.041 5. BD ( 1) C 2 - C 3 /205. RY*( 1) C 5 0.81 2.35 0.039 5. BD ( 1) C 2 - C 3 /206. RY*( 2) C 5 0.85 2.30 0.040 5. BD ( 1) C 2 - C 3 /878. BD*( 1) P 1 - C 2 0.93 1.06 0.029 5. BD ( 1) C 2 - C 3 /883. BD*( 1) C 2 - C 4 2.44 1.38 0.052 5. BD ( 1) C 2 - C 3 /885. BD*( 1) C 3 - C 5 2.03 1.40 0.048 5. BD ( 1) C 2 - C 3 /887. BD*( 1) C 3 - H 29 0.79 1.26 0.028 5. BD ( 1) C 2 - C 3 /889. BD*( 1) C 4 - H 30 3.72 1.27 0.061 5. BD ( 1) C 2 - C 3 /891. BD*( 1) C 5 - H 36 2.92 1.27 0.054 6. BD ( 1) C 2 - C 4 /104. RY*( 6) P 1 0.94 2.30 0.042 6. BD ( 1) C 2 - C 4 /153. RY*( 1) C 3 1.22 2.40 0.048 6. BD ( 1) C 2 - C 4 /154. RY*( 2) C 3 0.63 2.13 0.033 6. BD ( 1) C 2 - C 4 /231. RY*( 1) C 6 0.93 2.34 0.042 6. BD ( 1) C 2 - C 4 /232. RY*( 2) C 6 0.83 2.27 0.039 6. BD ( 1) C 2 - C 4 /878. BD*( 1) P 1 - C 2 0.88 1.06 0.028 6. BD ( 1) C 2 - C 4 /881. BD*( 1) P 1 - C 12 0.65 1.04 0.024 6. BD ( 1) C 2 - C 4 /882. BD*( 1) C 2 - C 3 2.40 1.38 0.051 6. BD ( 1) C 2 - C 4 /887. BD*( 1) C 3 - H 29 3.69 1.26 0.061 6. BD ( 1) C 2 - C 4 /888. BD*( 1) C 4 - C 6 2.00 1.39 0.047 6. BD ( 1) C 2 - C 4 /889. BD*( 1) C 4 - H 30 0.80 1.27 0.029 6. BD ( 1) C 2 - C 4 /894. BD*( 1) C 6 - H 37 2.94 1.27 0.055 7. BD ( 2) C 2 - C 4 /155. RY*( 3) C 3 1.29 1.10 0.037 7. BD ( 2) C 2 - C 4 /233. RY*( 3) C 6 1.55 0.92 0.037 7. BD ( 2) C 2 - C 4 /879. BD*( 1) P 1 - H 10 2.65 0.58 0.036 7. BD ( 2) C 2 - C 4 /881. BD*( 1) P 1 - C 12 2.72 0.54 0.036 7. BD ( 2) C 2 - C 4 /886. BD*( 2) C 3 - C 5 28.91 0.35 0.091 7. BD ( 2) C 2 - C 4 /893. BD*( 2) C 6 - C 7 27.08 0.35 0.088 8. BD ( 1) C 3 - C 5 /127. RY*( 1) C 2 1.61 2.27 0.054 8. BD ( 1) C 3 - C 5 /130. RY*( 4) C 2 0.53 1.85 0.028 8. BD ( 1) C 3 - C 5 /257. RY*( 1) C 7 0.84 2.37 0.040 8. BD ( 1) C 3 - C 5 /258. RY*( 2) C 7 0.87 2.56 0.042 8. BD ( 1) C 3 - C 5 /878. BD*( 1) P 1 - C 2 4.57 1.06 0.064 8. BD ( 1) C 3 - C 5 /882. BD*( 1) C 2 - C 3 2.84 1.38 0.056 8. BD ( 1) C 3 - C 5 /887. BD*( 1) C 3 - H 29 0.64 1.26 0.025 8. BD ( 1) C 3 - C 5 /890. BD*( 1) C 5 - C 7 1.77 1.39 0.044 8. BD ( 1) C 3 - C 5 /891. BD*( 1) C 5 - H 36 0.67 1.26 0.026 8. BD ( 1) C 3 - C 5 /895. BD*( 1) C 7 - H 28 2.89 1.26 0.054 9. BD ( 2) C 3 - C 5 /129. RY*( 3) C 2 0.53 1.52 0.028 9. BD ( 2) C 3 - C 5 /259. RY*( 3) C 7 1.39 0.86 0.034 9. BD ( 2) C 3 - C 5 /884. BD*( 2) C 2 - C 4 28.50 0.35 0.090 9. BD ( 2) C 3 - C 5 /893. BD*( 2) C 6 - C 7 28.92 0.35 0.090 10. BD ( 1) C 3 - H 29 /127. RY*( 1) C 2 1.56 2.08 0.051 10. BD ( 1) C 3 - H 29 /205. RY*( 1) C 5 1.23 2.15 0.046 10. BD ( 1) C 3 - H 29 /882. BD*( 1) C 2 - C 3 0.61 1.18 0.024 10. BD ( 1) C 3 - H 29 /883. BD*( 1) C 2 - C 4 6.16 1.18 0.076 10. BD ( 1) C 3 - H 29 /890. BD*( 1) C 5 - C 7 4.41 1.19 0.065 10. BD ( 1) C 3 - H 29 /891. BD*( 1) C 5 - H 36 0.53 1.06 0.021 11. BD ( 1) C 4 - C 6 /127. RY*( 1) C 2 1.36 2.27 0.050 11. BD ( 1) C 4 - C 6 /130. RY*( 4) C 2 0.59 1.84 0.029 11. BD ( 1) C 4 - C 6 /257. RY*( 1) C 7 0.76 2.37 0.038 11. BD ( 1) C 4 - C 6 /258. RY*( 2) C 7 0.85 2.56 0.042 11. BD ( 1) C 4 - C 6 /878. BD*( 1) P 1 - C 2 4.75 1.06 0.065 11. BD ( 1) C 4 - C 6 /883. BD*( 1) C 2 - C 4 2.76 1.37 0.055 11. BD ( 1) C 4 - C 6 /889. BD*( 1) C 4 - H 30 0.65 1.26 0.026 11. BD ( 1) C 4 - C 6 /892. BD*( 1) C 6 - C 7 1.77 1.39 0.044 11. BD ( 1) C 4 - C 6 /894. BD*( 1) C 6 - H 37 0.66 1.26 0.026 11. BD ( 1) C 4 - C 6 /895. BD*( 1) C 7 - H 28 2.94 1.26 0.054 12. BD ( 1) C 4 - H 30 /127. RY*( 1) C 2 1.58 2.07 0.051 12. BD ( 1) C 4 - H 30 /231. RY*( 1) C 6 1.25 2.14 0.046 12. BD ( 1) C 4 - H 30 /882. BD*( 1) C 2 - C 3 6.22 1.18 0.077 12. BD ( 1) C 4 - H 30 /883. BD*( 1) C 2 - C 4 0.59 1.18 0.024 12. BD ( 1) C 4 - H 30 /892. BD*( 1) C 6 - C 7 4.47 1.19 0.065 12. BD ( 1) C 4 - H 30 /894. BD*( 1) C 6 - H 37 0.53 1.06 0.021 13. BD ( 1) C 5 - C 7 /153. RY*( 1) C 3 0.86 2.40 0.041 13. BD ( 1) C 5 - C 7 /154. RY*( 2) C 3 0.99 2.12 0.041 13. BD ( 1) C 5 - C 7 /231. RY*( 1) C 6 0.88 2.34 0.041 13. BD ( 1) C 5 - C 7 /232. RY*( 2) C 6 1.04 2.27 0.044 13. BD ( 1) C 5 - C 7 /885. BD*( 1) C 3 - C 5 1.99 1.39 0.047 13. BD ( 1) C 5 - C 7 /887. BD*( 1) C 3 - H 29 3.11 1.26 0.056 13. BD ( 1) C 5 - C 7 /891. BD*( 1) C 5 - H 36 0.59 1.26 0.024 13. BD ( 1) C 5 - C 7 /892. BD*( 1) C 6 - C 7 1.75 1.39 0.044 13. BD ( 1) C 5 - C 7 /894. BD*( 1) C 6 - H 37 2.93 1.26 0.054 13. BD ( 1) C 5 - C 7 /895. BD*( 1) C 7 - H 28 0.58 1.26 0.024 14. BD ( 1) C 5 - H 36 /153. RY*( 1) C 3 2.22 2.20 0.063 14. BD ( 1) C 5 - H 36 /257. RY*( 1) C 7 1.76 2.18 0.055 14. BD ( 1) C 5 - H 36 /258. RY*( 2) C 7 0.50 2.36 0.031 14. BD ( 1) C 5 - H 36 /642. RY*( 1) H 29 0.53 1.32 0.024 14. BD ( 1) C 5 - H 36 /677. RY*( 1) H 36 0.52 1.72 0.027 14. BD ( 1) C 5 - H 36 /882. BD*( 1) C 2 - C 3 5.39 1.18 0.071 14. BD ( 1) C 5 - H 36 /892. BD*( 1) C 6 - C 7 4.54 1.19 0.066 15. BD ( 1) C 6 - C 7 /179. RY*( 1) C 4 0.99 2.38 0.043 15. BD ( 1) C 6 - C 7 /181. RY*( 3) C 4 1.26 1.95 0.044 15. BD ( 1) C 6 - C 7 /205. RY*( 1) C 5 0.84 2.34 0.040 15. BD ( 1) C 6 - C 7 /206. RY*( 2) C 5 1.10 2.30 0.045 15. BD ( 1) C 6 - C 7 /888. BD*( 1) C 4 - C 6 1.96 1.39 0.047 15. BD ( 1) C 6 - C 7 /889. BD*( 1) C 4 - H 30 3.08 1.26 0.056 15. BD ( 1) C 6 - C 7 /890. BD*( 1) C 5 - C 7 1.73 1.39 0.044 15. BD ( 1) C 6 - C 7 /891. BD*( 1) C 5 - H 36 2.92 1.26 0.054 15. BD ( 1) C 6 - C 7 /894. BD*( 1) C 6 - H 37 0.59 1.26 0.024 15. BD ( 1) C 6 - C 7 /895. BD*( 1) C 7 - H 28 0.60 1.26 0.025 16. BD ( 2) C 6 - C 7 /207. RY*( 3) C 5 1.17 0.87 0.031 16. BD ( 2) C 6 - C 7 /884. BD*( 2) C 2 - C 4 29.76 0.35 0.091 16. BD ( 2) C 6 - C 7 /886. BD*( 2) C 3 - C 5 27.97 0.35 0.089 17. BD ( 1) C 6 - H 37 /179. RY*( 1) C 4 2.27 2.18 0.063 17. BD ( 1) C 6 - H 37 /257. RY*( 1) C 7 1.83 2.17 0.057 17. BD ( 1) C 6 - H 37 /258. RY*( 2) C 7 0.51 2.36 0.031 17. BD ( 1) C 6 - H 37 /637. RY*( 1) H 28 0.50 1.67 0.026 17. BD ( 1) C 6 - H 37 /682. RY*( 1) H 37 0.56 1.74 0.028 17. BD ( 1) C 6 - H 37 /883. BD*( 1) C 2 - C 4 5.51 1.18 0.072 17. BD ( 1) C 6 - H 37 /889. BD*( 1) C 4 - H 30 0.50 1.07 0.021 17. BD ( 1) C 6 - H 37 /890. BD*( 1) C 5 - C 7 4.60 1.19 0.066 17. BD ( 1) C 6 - H 37 /895. BD*( 1) C 7 - H 28 0.51 1.07 0.021 18. BD ( 1) C 7 - H 28 /205. RY*( 1) C 5 2.07 2.15 0.060 18. BD ( 1) C 7 - H 28 /231. RY*( 1) C 6 2.14 2.14 0.061 18. BD ( 1) C 7 - H 28 /885. BD*( 1) C 3 - C 5 4.70 1.20 0.067 18. BD ( 1) C 7 - H 28 /888. BD*( 1) C 4 - C 6 4.79 1.20 0.068 18. BD ( 1) C 7 - H 28 /891. BD*( 1) C 5 - H 36 0.51 1.07 0.021 18. BD ( 1) C 7 - H 28 /894. BD*( 1) C 6 - H 37 0.51 1.07 0.021 22. BD ( 1) C 11 - C 26 /611. RY*( 1) C 27 0.57 2.09 0.031 22. BD ( 1) C 11 - C 26 /879. BD*( 1) P 1 - H 10 1.32 0.94 0.033 22. BD ( 1) C 11 - C 26 /881. BD*( 1) P 1 - C 12 1.08 0.91 0.029 22. BD ( 1) C 11 - C 26 /923. BD*( 1) C 27 - H 50 2.29 1.10 0.045 23. BD ( 1) C 11 - H 34 /878. BD*( 1) P 1 - C 2 0.89 0.82 0.025 23. BD ( 1) C 11 - H 34 /879. BD*( 1) P 1 - H 10 3.25 0.83 0.049 23. BD ( 1) C 11 - H 34 /921. BD*( 1) C 26 - H 32 3.43 0.98 0.052 24. BD ( 1) C 11 - H 35 /586. RY*( 2) C 26 0.84 2.39 0.040 24. BD ( 1) C 11 - H 35 /879. BD*( 1) P 1 - H 10 0.76 0.84 0.024 24. BD ( 1) C 11 - H 35 /919. BD*( 1) C 26 - C 27 2.62 0.96 0.045 25. BD ( 1) C 12 - H 24 /104. RY*( 6) P 1 0.66 2.08 0.033 25. BD ( 1) C 12 - H 24 /611. RY*( 1) C 27 0.70 1.99 0.034 25. BD ( 1) C 12 - H 24 /878. BD*( 1) P 1 - C 2 3.54 0.84 0.050 25. BD ( 1) C 12 - H 24 /879. BD*( 1) P 1 - H 10 0.75 0.85 0.024 25. BD ( 1) C 12 - H 24 /922. BD*( 1) C 27 - H 33 2.46 1.00 0.044 25. BD ( 1) C 12 - H 24 /923. BD*( 1) C 27 - H 50 0.75 1.01 0.025 26. BD ( 1) C 12 - H 25 /612. RY*( 2) C 27 1.26 2.28 0.048 26. BD ( 1) C 12 - H 25 /878. BD*( 1) P 1 - C 2 0.59 0.85 0.020 26. BD ( 1) C 12 - H 25 /880. BD*( 1) P 1 - C 11 0.91 0.82 0.026 26. BD ( 1) C 12 - H 25 /919. BD*( 1) C 26 - C 27 2.09 0.97 0.040 26. BD ( 1) C 12 - H 25 /922. BD*( 1) C 27 - H 33 0.70 1.00 0.024 27. BD ( 1) C 12 - C 27 /920. BD*( 1) C 26 - H 31 2.08 1.13 0.043 42. BD ( 1) C 26 - C 27 /901. BD*( 1) C 11 - H 35 2.53 1.11 0.047 42. BD ( 1) C 26 - C 27 /903. BD*( 1) C 12 - H 25 2.54 1.08 0.047 43. BD ( 1) C 26 - H 31 /344. RY*( 3) C 11 0.82 1.94 0.036 43. BD ( 1) C 26 - H 31 /612. RY*( 2) C 27 0.58 2.26 0.032 43. BD ( 1) C 26 - H 31 /880. BD*( 1) P 1 - C 11 2.69 0.80 0.044 43. BD ( 1) C 26 - H 31 /904. BD*( 1) C 12 - C 27 2.64 0.96 0.045 44. BD ( 1) C 26 - H 32 /343. RY*( 2) C 11 0.71 1.91 0.033 44. BD ( 1) C 26 - H 32 /900. BD*( 1) C 11 - H 34 3.13 0.99 0.050 44. BD ( 1) C 26 - H 32 /922. BD*( 1) C 27 - H 33 2.91 0.98 0.048 45. BD ( 1) C 27 - H 33 /369. RY*( 2) C 12 0.75 1.88 0.034 45. BD ( 1) C 27 - H 33 /902. BD*( 1) C 12 - H 24 2.94 0.97 0.048 45. BD ( 1) C 27 - H 33 /903. BD*( 1) C 12 - H 25 0.55 0.99 0.021 45. BD ( 1) C 27 - H 33 /921. BD*( 1) C 26 - H 32 3.00 0.99 0.049 46. BD ( 1) C 27 - H 50 /370. RY*( 3) C 12 0.56 2.06 0.031 46. BD ( 1) C 27 - H 50 /586. RY*( 2) C 26 0.68 2.39 0.036 46. BD ( 1) C 27 - H 50 /881. BD*( 1) P 1 - C 12 3.29 0.81 0.047 46. BD ( 1) C 27 - H 50 /899. BD*( 1) C 11 - C 26 2.47 0.97 0.044 46. BD ( 1) C 27 - H 50 /902. BD*( 1) C 12 - H 24 0.75 0.98 0.024 62. CR ( 2) P 1 / 99. RY*( 1) P 1 1.45 9.06 0.104 62. CR ( 2) P 1 /127. RY*( 1) C 2 0.94 9.33 0.084 62. CR ( 2) P 1 /879. BD*( 1) P 1 - H 10 2.35 8.13 0.130 62. CR ( 2) P 1 /880. BD*( 1) P 1 - C 11 3.57 8.09 0.161 62. CR ( 2) P 1 /882. BD*( 1) C 2 - C 3 1.45 8.44 0.099 62. CR ( 2) P 1 /883. BD*( 1) C 2 - C 4 1.48 8.44 0.100 66. CR ( 1) C 2 /154. RY*( 2) C 3 1.20 11.72 0.106 66. CR ( 1) C 2 /180. RY*( 2) C 4 0.86 12.00 0.091 66. CR ( 1) C 2 /885. BD*( 1) C 3 - C 5 0.55 10.99 0.070 66. CR ( 1) C 2 /888. BD*( 1) C 4 - C 6 0.55 10.99 0.070 67. CR ( 1) C 3 /128. RY*( 2) C 2 0.55 11.35 0.071 67. CR ( 1) C 3 /130. RY*( 4) C 2 1.35 11.44 0.111 67. CR ( 1) C 3 /206. RY*( 2) C 5 1.38 11.89 0.114 67. CR ( 1) C 3 /643. RY*( 2) H 29 0.56 12.66 0.075 67. CR ( 1) C 3 /878. BD*( 1) P 1 - C 2 0.95 10.66 0.093 67. CR ( 1) C 3 /883. BD*( 1) C 2 - C 4 0.68 10.97 0.077 67. CR ( 1) C 3 /890. BD*( 1) C 5 - C 7 0.55 10.98 0.070 68. CR ( 1) C 4 /130. RY*( 4) C 2 1.66 11.44 0.123 68. CR ( 1) C 4 /232. RY*( 2) C 6 1.43 11.86 0.116 68. CR ( 1) C 4 /648. RY*( 2) H 30 0.53 12.62 0.073 68. CR ( 1) C 4 /878. BD*( 1) P 1 - C 2 1.00 10.66 0.095 68. CR ( 1) C 4 /882. BD*( 1) C 2 - C 3 0.67 10.98 0.077 68. CR ( 1) C 4 /892. BD*( 1) C 6 - C 7 0.55 10.98 0.070 69. CR ( 1) C 5 /154. RY*( 2) C 3 0.71 11.72 0.081 69. CR ( 1) C 5 /157. RY*( 5) C 3 0.52 11.90 0.070 69. CR ( 1) C 5 /258. RY*( 2) C 7 0.87 12.15 0.092 69. CR ( 1) C 5 /260. RY*( 4) C 7 0.57 11.83 0.073 69. CR ( 1) C 5 /882. BD*( 1) C 2 - C 3 0.79 10.98 0.083 69. CR ( 1) C 5 /892. BD*( 1) C 6 - C 7 0.54 10.98 0.069 70. CR ( 1) C 6 /181. RY*( 3) C 4 0.72 11.55 0.082 70. CR ( 1) C 6 /258. RY*( 2) C 7 0.88 12.15 0.092 70. CR ( 1) C 6 /260. RY*( 4) C 7 0.57 11.83 0.073 70. CR ( 1) C 6 /883. BD*( 1) C 2 - C 4 0.79 10.97 0.083 70. CR ( 1) C 6 /890. BD*( 1) C 5 - C 7 0.55 10.98 0.069 71. CR ( 1) C 7 /206. RY*( 2) C 5 1.14 11.89 0.104 71. CR ( 1) C 7 /232. RY*( 2) C 6 1.12 11.86 0.103 71. CR ( 1) C 7 /885. BD*( 1) C 3 - C 5 0.59 10.99 0.072 71. CR ( 1) C 7 /888. BD*( 1) C 4 - C 6 0.61 10.99 0.073 78. CR ( 1) C 11 /588. RY*( 4) C 26 0.64 11.92 0.078 78. CR ( 1) C 11 /879. BD*( 1) P 1 - H 10 1.72 10.64 0.128 79. CR ( 1) C 12 /614. RY*( 4) C 27 0.56 11.79 0.073 878. BD*( 1) P 1 - C 2 / 99. RY*( 1) P 1 1.72 0.94 0.117 878. BD*( 1) P 1 - C 2 /100. RY*( 2) P 1 1.55 1.15 0.153 878. BD*( 1) P 1 - C 2 /102. RY*( 4) P 1 0.78 0.82 0.094 878. BD*( 1) P 1 - C 2 /106. RY*( 8) P 1 0.65 0.81 0.087 878. BD*( 1) P 1 - C 2 /883. BD*( 1) C 2 - C 4 0.77 0.32 0.054 878. BD*( 1) P 1 - C 2 /887. BD*( 1) C 3 - H 29 1.34 0.20 0.058 878. BD*( 1) P 1 - C 2 /888. BD*( 1) C 4 - C 6 0.54 0.33 0.047 878. BD*( 1) P 1 - C 2 /889. BD*( 1) C 4 - H 30 1.25 0.20 0.057 878. BD*( 1) P 1 - C 2 /903. BD*( 1) C 12 - H 25 0.88 0.16 0.043 879. BD*( 1) P 1 - H 10 / 99. RY*( 1) P 1 13.97 0.93 0.268 879. BD*( 1) P 1 - H 10 /102. RY*( 4) P 1 1.83 0.81 0.104 879. BD*( 1) P 1 - H 10 /337. RY*( 1) H 10 6.99 0.68 0.188 879. BD*( 1) P 1 - H 10 /340. RY*( 4) H 10 0.62 1.91 0.094 880. BD*( 1) P 1 - C 11 / 99. RY*( 1) P 1 12.63 0.97 0.254 880. BD*( 1) P 1 - C 11 /102. RY*( 4) P 1 1.33 0.85 0.088 880. BD*( 1) P 1 - C 11 /345. RY*( 4) C 11 1.26 0.75 0.082 880. BD*( 1) P 1 - C 11 /879. BD*( 1) P 1 - H 10 69.21 0.04 0.096 880. BD*( 1) P 1 - C 11 /882. BD*( 1) C 2 - C 3 0.89 0.35 0.045 880. BD*( 1) P 1 - C 11 /903. BD*( 1) C 12 - H 25 0.65 0.19 0.029 880. BD*( 1) P 1 - C 11 /904. BD*( 1) C 12 - C 27 0.83 0.16 0.030 881. BD*( 1) P 1 - C 12 / 99. RY*( 1) P 1 2.14 0.97 0.128 881. BD*( 1) P 1 - C 12 /100. RY*( 2) P 1 1.43 1.18 0.142 881. BD*( 1) P 1 - C 12 /883. BD*( 1) C 2 - C 4 0.52 0.34 0.044 881. BD*( 1) P 1 - C 12 /919. BD*( 1) C 26 - C 27 0.80 0.15 0.038 884. BD*( 2) C 2 - C 4 /182. RY*( 4) C 4 2.11 0.82 0.088 884. BD*( 2) C 2 - C 4 /879. BD*( 1) P 1 - H 10 1.86 0.23 0.034 884. BD*( 2) C 2 - C 4 /881. BD*( 1) P 1 - C 12 2.01 0.19 0.036 886. BD*( 2) C 3 - C 5 /155. RY*( 3) C 3 0.76 0.74 0.053 886. BD*( 2) C 3 - C 5 /207. RY*( 3) C 5 2.57 0.52 0.082 893. BD*( 2) C 6 - C 7 /233. RY*( 3) C 6 1.96 0.57 0.074 893. BD*( 2) C 6 - C 7 /259. RY*( 3) C 7 2.28 0.51 0.076 from unit 1 to unit 2 1. BD ( 1) P 1 - C 2 /284. RY*( 2) O 8 0.05 2.86 0.011 2. BD ( 1) P 1 - H 10 /283. RY*( 1) O 8 0.93 1.85 0.038 2. BD ( 1) P 1 - H 10 /284. RY*( 2) O 8 0.06 2.70 0.012 2. BD ( 1) P 1 - H 10 /286. RY*( 4) O 8 0.21 1.70 0.017 3. BD ( 1) P 1 - C 11 /283. RY*( 1) O 8 1.70 1.93 0.052 3. BD ( 1) P 1 - C 11 /284. RY*( 2) O 8 0.44 2.78 0.032 3. BD ( 1) P 1 - C 11 /285. RY*( 3) O 8 0.09 1.47 0.011 4. BD ( 1) P 1 - C 12 /283. RY*( 1) O 8 0.06 1.97 0.010 4. BD ( 1) P 1 - C 12 /285. RY*( 3) O 8 0.15 1.51 0.014 879. BD*( 1) P 1 - H 10 /283. RY*( 1) O 8 0.13 1.11 0.033 879. BD*( 1) P 1 - H 10 /288. RY*( 6) O 8 0.06 2.13 0.032 880. BD*( 1) P 1 - C 11 /283. RY*( 1) O 8 0.39 1.14 0.056 880. BD*( 1) P 1 - C 11 /284. RY*( 2) O 8 0.07 1.99 0.030 from unit 1 to unit 3 2. BD ( 1) P 1 - H 10 / 98. LP*( 1)Si 9 12.41 0.57 0.078 2. BD ( 1) P 1 - H 10 /313. RY*( 5)Si 9 0.06 2.19 0.011 2. BD ( 1) P 1 - H 10 /317. RY*( 9)Si 9 0.07 2.25 0.012 2. BD ( 1) P 1 - H 10 /320. RY*( 12)Si 9 0.07 1.80 0.011 2. BD ( 1) P 1 - H 10 /896. BD*( 1)Si 9 - C 13 0.28 0.74 0.013 2. BD ( 1) P 1 - H 10 /897. BD*( 1)Si 9 - C 38 0.44 0.74 0.016 2. BD ( 1) P 1 - H 10 /898. BD*( 1)Si 9 - H 49 0.17 0.78 0.011 2. BD ( 1) P 1 - H 10 /905. BD*( 1) C 13 - C 14 0.10 1.05 0.010 2. BD ( 1) P 1 - H 10 /910. BD*( 1) C 15 - C 17 0.13 1.07 0.011 2. BD ( 1) P 1 - H 10 /911. BD*( 2) C 15 - C 17 0.11 0.52 0.007 2. BD ( 1) P 1 - H 10 /912. BD*( 1) C 15 - H 20 0.07 0.95 0.007 2. BD ( 1) P 1 - H 10 /924. BD*( 1) C 38 - C 39 0.07 1.05 0.008 2. BD ( 1) P 1 - H 10 /925. BD*( 2) C 38 - C 39 0.26 0.52 0.011 2. BD ( 1) P 1 - H 10 /930. BD*( 2) C 40 - C 43 0.06 0.52 0.005 3. BD ( 1) P 1 - C 11 / 98. LP*( 1)Si 9 6.65 0.65 0.062 3. BD ( 1) P 1 - C 11 /897. BD*( 1)Si 9 - C 38 0.12 0.83 0.009 3. BD ( 1) P 1 - C 11 /898. BD*( 1)Si 9 - H 49 0.12 0.86 0.009 4. BD ( 1) P 1 - C 12 /897. BD*( 1)Si 9 - C 38 0.05 0.87 0.006 5. BD ( 1) C 2 - C 3 /451. RY*( 6) C 15 0.05 2.79 0.011 7. BD ( 2) C 2 - C 4 /400. RY*( 7) C 13 0.07 2.60 0.013 7. BD ( 2) C 2 - C 4 /404. RY*( 11) C 13 0.07 2.43 0.013 7. BD ( 2) C 2 - C 4 /407. RY*( 14) C 13 0.06 2.51 0.012 7. BD ( 2) C 2 - C 4 /451. RY*( 6) C 15 0.16 2.30 0.019 7. BD ( 2) C 2 - C 4 /462. RY*( 17) C 15 0.05 21.37 0.033 7. BD ( 2) C 2 - C 4 /906. BD*( 2) C 13 - C 14 0.19 0.35 0.007 7. BD ( 2) C 2 - C 4 /911. BD*( 2) C 15 - C 17 0.26 0.36 0.009 9. BD ( 2) C 3 - C 5 /451. RY*( 6) C 15 0.08 2.30 0.014 16. BD ( 2) C 6 - C 7 /911. BD*( 2) C 15 - C 17 0.13 0.36 0.006 16. BD ( 2) C 6 - C 7 /914. BD*( 2) C 16 - C 18 0.09 0.35 0.005 24. BD ( 1) C 11 - H 35 / 98. LP*( 1)Si 9 0.07 0.66 0.007 25. BD ( 1) C 12 - H 24 /822. RY*( 1) H 44 0.12 1.35 0.011 61. CR ( 1) P 1 / 98. LP*( 1)Si 9 0.14 77.08 0.100 62. CR ( 2) P 1 / 98. LP*( 1)Si 9 1.04 7.95 0.088 65. CR ( 5) P 1 / 98. LP*( 1)Si 9 0.06 5.11 0.017 878. BD*( 1) P 1 - C 2 /896. BD*( 1)Si 9 - C 13 0.15 0.01 0.004 879. BD*( 1) P 1 - H 10 /314. RY*( 6)Si 9 0.10 0.79 0.024 879. BD*( 1) P 1 - H 10 /898. BD*( 1)Si 9 - H 49 3.64 0.04 0.029 879. BD*( 1) P 1 - H 10 /910. BD*( 1) C 15 - C 17 0.05 0.33 0.011 879. BD*( 1) P 1 - H 10 /912. BD*( 1) C 15 - H 20 0.24 0.21 0.018 880. BD*( 1) P 1 - C 11 /897. BD*( 1)Si 9 - C 38 0.05 0.04 0.003 880. BD*( 1) P 1 - C 11 /898. BD*( 1)Si 9 - H 49 0.93 0.07 0.020 881. BD*( 1) P 1 - C 12 /896. BD*( 1)Si 9 - C 13 0.11 0.04 0.006 881. BD*( 1) P 1 - C 12 /897. BD*( 1)Si 9 - C 38 0.28 0.04 0.009 884. BD*( 2) C 2 - C 4 / 98. LP*( 1)Si 9 0.07 0.05 0.003 from unit 2 to unit 1 72. CR ( 1) O 8 / 99. RY*( 1) P 1 1.82 20.61 0.176 72. CR ( 1) O 8 /102. RY*( 4) P 1 1.14 20.49 0.137 72. CR ( 1) O 8 /104. RY*( 6) P 1 0.20 20.91 0.058 72. CR ( 1) O 8 /105. RY*( 7) P 1 0.29 20.66 0.069 72. CR ( 1) O 8 /878. BD*( 1) P 1 - C 2 1.23 19.67 0.143 72. CR ( 1) O 8 /879. BD*( 1) P 1 - H 10 3.55 19.68 0.249 72. CR ( 1) O 8 /880. BD*( 1) P 1 - C 11 3.45 19.64 0.247 72. CR ( 1) O 8 /881. BD*( 1) P 1 - C 12 1.89 19.65 0.178 94. LP ( 1) O 8 / 99. RY*( 1) P 1 0.39 1.76 0.024 94. LP ( 1) O 8 /101. RY*( 3) P 1 3.18 1.69 0.066 94. LP ( 1) O 8 /102. RY*( 4) P 1 0.62 1.64 0.029 94. LP ( 1) O 8 /103. RY*( 5) P 1 0.37 1.71 0.023 94. LP ( 1) O 8 /104. RY*( 6) P 1 0.51 2.06 0.029 94. LP ( 1) O 8 /105. RY*( 7) P 1 0.29 1.81 0.021 94. LP ( 1) O 8 /110. RY*( 12) P 1 0.10 2.36 0.014 94. LP ( 1) O 8 /124. RY*( 26) P 1 0.07 7.15 0.021 94. LP ( 1) O 8 /342. RY*( 1) C 11 0.10 2.25 0.014 94. LP ( 1) O 8 /345. RY*( 4) C 11 0.11 1.54 0.012 94. LP ( 1) O 8 /878. BD*( 1) P 1 - C 2 2.44 0.82 0.041 94. LP ( 1) O 8 /880. BD*( 1) P 1 - C 11 7.85 0.79 0.074 94. LP ( 1) O 8 /881. BD*( 1) P 1 - C 12 1.80 0.79 0.034 94. LP ( 1) O 8 /883. BD*( 1) C 2 - C 4 0.08 1.13 0.009 94. LP ( 1) O 8 /900. BD*( 1) C 11 - H 34 0.90 0.98 0.027 94. LP ( 1) O 8 /901. BD*( 1) C 11 - H 35 0.06 1.01 0.007 94. LP ( 1) O 8 /904. BD*( 1) C 12 - C 27 0.06 0.95 0.007 95. LP ( 2) O 8 / 99. RY*( 1) P 1 0.07 1.63 0.010 95. LP ( 2) O 8 /100. RY*( 2) P 1 3.95 1.83 0.078 95. LP ( 2) O 8 /103. RY*( 5) P 1 0.07 1.58 0.010 95. LP ( 2) O 8 /104. RY*( 6) P 1 0.15 1.93 0.016 95. LP ( 2) O 8 /106. RY*( 8) P 1 0.16 1.49 0.014 95. LP ( 2) O 8 /107. RY*( 9) P 1 0.07 2.79 0.013 95. LP ( 2) O 8 /108. RY*( 10) P 1 0.12 1.95 0.014 95. LP ( 2) O 8 /114. RY*( 16) P 1 0.08 2.82 0.014 95. LP ( 2) O 8 /878. BD*( 1) P 1 - C 2 13.03 0.68 0.084 95. LP ( 2) O 8 /879. BD*( 1) P 1 - H 10 1.32 0.69 0.028 95. LP ( 2) O 8 /880. BD*( 1) P 1 - C 11 0.08 0.66 0.007 95. LP ( 2) O 8 /881. BD*( 1) P 1 - C 12 6.22 0.66 0.057 95. LP ( 2) O 8 /882. BD*( 1) C 2 - C 3 0.06 1.00 0.007 95. LP ( 2) O 8 /884. BD*( 2) C 2 - C 4 0.06 0.47 0.005 96. LP ( 3) O 8 /101. RY*( 3) P 1 0.89 1.82 0.039 96. LP ( 3) O 8 /102. RY*( 4) P 1 2.73 1.77 0.067 96. LP ( 3) O 8 /103. RY*( 5) P 1 0.21 1.84 0.019 96. LP ( 3) O 8 /104. RY*( 6) P 1 0.29 2.19 0.024 96. LP ( 3) O 8 /105. RY*( 7) P 1 0.31 1.94 0.024 96. LP ( 3) O 8 /110. RY*( 12) P 1 0.28 2.49 0.025 96. LP ( 3) O 8 /111. RY*( 13) P 1 0.07 2.74 0.013 96. LP ( 3) O 8 /113. RY*( 15) P 1 0.21 2.65 0.023 96. LP ( 3) O 8 /342. RY*( 1) C 11 0.05 2.39 0.011 96. LP ( 3) O 8 /878. BD*( 1) P 1 - C 2 0.34 0.95 0.017 96. LP ( 3) O 8 /879. BD*( 1) P 1 - H 10 2.50 0.96 0.045 96. LP ( 3) O 8 /881. BD*( 1) P 1 - C 12 3.14 0.92 0.050 96. LP ( 3) O 8 /900. BD*( 1) C 11 - H 34 0.07 1.12 0.009 97. LP ( 4) O 8 / 99. RY*( 1) P 1 35.78 1.93 0.255 97. LP ( 4) O 8 /102. RY*( 4) P 1 1.58 1.81 0.053 97. LP ( 4) O 8 /103. RY*( 5) P 1 1.19 1.88 0.047 97. LP ( 4) O 8 /104. RY*( 6) P 1 1.28 2.23 0.053 97. LP ( 4) O 8 /105. RY*( 7) P 1 0.06 1.98 0.011 97. LP ( 4) O 8 /106. RY*( 8) P 1 0.14 1.80 0.016 97. LP ( 4) O 8 /115. RY*( 17) P 1 0.17 3.88 0.025 97. LP ( 4) O 8 /116. RY*( 18) P 1 0.26 5.27 0.037 97. LP ( 4) O 8 /118. RY*( 20) P 1 0.09 4.43 0.020 97. LP ( 4) O 8 /119. RY*( 21) P 1 0.08 8.88 0.026 97. LP ( 4) O 8 /120. RY*( 22) P 1 0.11 3.64 0.020 97. LP ( 4) O 8 /121. RY*( 23) P 1 0.34 3.31 0.033 97. LP ( 4) O 8 /122. RY*( 24) P 1 0.08 4.10 0.018 97. LP ( 4) O 8 /124. RY*( 26) P 1 0.23 7.33 0.041 97. LP ( 4) O 8 /125. RY*( 27) P 1 0.27 7.65 0.045 97. LP ( 4) O 8 /129. RY*( 3) C 2 0.51 1.94 0.031 97. LP ( 4) O 8 /130. RY*( 4) C 2 0.31 1.78 0.023 97. LP ( 4) O 8 /132. RY*( 6) C 2 0.07 2.31 0.012 97. LP ( 4) O 8 /342. RY*( 1) C 11 0.13 2.43 0.018 97. LP ( 4) O 8 /346. RY*( 5) C 11 0.13 1.83 0.015 97. LP ( 4) O 8 /348. RY*( 7) C 11 0.05 2.43 0.011 97. LP ( 4) O 8 /369. RY*( 2) C 12 0.19 2.04 0.020 97. LP ( 4) O 8 /370. RY*( 3) C 12 0.09 2.22 0.014 97. LP ( 4) O 8 /375. RY*( 8) C 12 0.10 2.54 0.016 97. LP ( 4) O 8 /878. BD*( 1) P 1 - C 2 5.48 0.99 0.071 97. LP ( 4) O 8 /879. BD*( 1) P 1 - H 10 65.08 1.00 0.239 97. LP ( 4) O 8 /880. BD*( 1) P 1 - C 11 63.76 0.96 0.231 97. LP ( 4) O 8 /881. BD*( 1) P 1 - C 12 13.58 0.96 0.110 97. LP ( 4) O 8 /883. BD*( 1) C 2 - C 4 0.62 1.31 0.028 97. LP ( 4) O 8 /884. BD*( 2) C 2 - C 4 0.22 0.77 0.012 97. LP ( 4) O 8 /885. BD*( 1) C 3 - C 5 0.10 1.32 0.011 97. LP ( 4) O 8 /900. BD*( 1) C 11 - H 34 0.16 1.16 0.014 97. LP ( 4) O 8 /902. BD*( 1) C 12 - H 24 0.24 1.14 0.016 97. LP ( 4) O 8 /904. BD*( 1) C 12 - C 27 0.06 1.12 0.008 within unit 2 97. LP ( 4) O 8 /292. RY*( 10) O 8 0.51 4.05 0.045 from unit 2 to unit 3 72. CR ( 1) O 8 / 98. LP*( 1)Si 9 16.45 19.50 0.550 72. CR ( 1) O 8 /309. RY*( 1)Si 9 0.08 20.81 0.035 72. CR ( 1) O 8 /310. RY*( 2)Si 9 0.34 20.81 0.075 72. CR ( 1) O 8 /311. RY*( 3)Si 9 0.83 20.85 0.117 72. CR ( 1) O 8 /312. RY*( 4)Si 9 0.06 21.07 0.031 72. CR ( 1) O 8 /898. BD*( 1)Si 9 - H 49 0.08 19.72 0.036 94. LP ( 1) O 8 / 98. LP*( 1)Si 9 11.95 0.65 0.084 94. LP ( 1) O 8 /309. RY*( 1)Si 9 0.07 1.95 0.011 94. LP ( 1) O 8 /310. RY*( 2)Si 9 0.43 1.96 0.026 94. LP ( 1) O 8 /311. RY*( 3)Si 9 2.09 2.00 0.058 94. LP ( 1) O 8 /318. RY*( 10)Si 9 0.13 1.83 0.014 94. LP ( 1) O 8 /320. RY*( 12)Si 9 0.08 1.88 0.011 94. LP ( 1) O 8 /322. RY*( 14)Si 9 0.23 1.98 0.019 94. LP ( 1) O 8 /328. RY*( 20)Si 9 0.07 3.06 0.013 94. LP ( 1) O 8 /395. RY*( 2) C 13 0.06 1.85 0.009 94. LP ( 1) O 8 /396. RY*( 3) C 13 0.05 1.69 0.008 94. LP ( 1) O 8 /397. RY*( 4) C 13 0.07 1.70 0.010 94. LP ( 1) O 8 /688. RY*( 2) C 38 0.06 1.98 0.009 94. LP ( 1) O 8 /689. RY*( 3) C 38 0.11 1.58 0.012 94. LP ( 1) O 8 /896. BD*( 1)Si 9 - C 13 1.01 0.83 0.026 94. LP ( 1) O 8 /897. BD*( 1)Si 9 - C 38 2.00 0.83 0.036 94. LP ( 1) O 8 /898. BD*( 1)Si 9 - H 49 4.55 0.86 0.056 94. LP ( 1) O 8 /906. BD*( 2) C 13 - C 14 0.14 0.60 0.009 94. LP ( 1) O 8 /924. BD*( 1) C 38 - C 39 0.10 1.14 0.010 95. LP ( 2) O 8 / 98. LP*( 1)Si 9 2.38 0.52 0.033 95. LP ( 2) O 8 /309. RY*( 1)Si 9 3.43 1.82 0.073 95. LP ( 2) O 8 /310. RY*( 2)Si 9 0.33 1.82 0.023 95. LP ( 2) O 8 /311. RY*( 3)Si 9 0.29 1.86 0.021 95. LP ( 2) O 8 /312. RY*( 4)Si 9 0.09 2.09 0.013 95. LP ( 2) O 8 /314. RY*( 6)Si 9 0.09 1.48 0.011 95. LP ( 2) O 8 /320. RY*( 12)Si 9 0.08 1.75 0.011 95. LP ( 2) O 8 /321. RY*( 13)Si 9 0.12 1.59 0.013 95. LP ( 2) O 8 /688. RY*( 2) C 38 0.06 1.85 0.009 95. LP ( 2) O 8 /896. BD*( 1)Si 9 - C 13 6.14 0.70 0.059 95. LP ( 2) O 8 /897. BD*( 1)Si 9 - C 38 6.61 0.69 0.061 95. LP ( 2) O 8 /906. BD*( 2) C 13 - C 14 0.32 0.47 0.012 95. LP ( 2) O 8 /924. BD*( 1) C 38 - C 39 0.15 1.00 0.011 95. LP ( 2) O 8 /925. BD*( 2) C 38 - C 39 0.05 0.47 0.005 95. LP ( 2) O 8 /929. BD*( 1) C 40 - C 43 0.09 1.02 0.009 96. LP ( 3) O 8 / 98. LP*( 1)Si 9 273.78 0.78 0.414 96. LP ( 3) O 8 /309. RY*( 1)Si 9 0.40 2.09 0.028 96. LP ( 3) O 8 /310. RY*( 2)Si 9 3.69 2.09 0.085 96. LP ( 3) O 8 /311. RY*( 3)Si 9 0.65 2.13 0.036 96. LP ( 3) O 8 /312. RY*( 4)Si 9 0.17 2.35 0.019 96. LP ( 3) O 8 /313. RY*( 5)Si 9 1.44 2.41 0.057 96. LP ( 3) O 8 /315. RY*( 7)Si 9 0.18 2.35 0.020 96. LP ( 3) O 8 /316. RY*( 8)Si 9 1.20 2.64 0.054 96. LP ( 3) O 8 /317. RY*( 9)Si 9 0.61 2.47 0.038 96. LP ( 3) O 8 /318. RY*( 10)Si 9 0.17 1.96 0.018 96. LP ( 3) O 8 /319. RY*( 11)Si 9 0.08 1.79 0.012 96. LP ( 3) O 8 /322. RY*( 14)Si 9 0.07 2.11 0.012 96. LP ( 3) O 8 /323. RY*( 15)Si 9 0.08 2.35 0.013 96. LP ( 3) O 8 /324. RY*( 16)Si 9 1.47 3.66 0.071 96. LP ( 3) O 8 /325. RY*( 17)Si 9 0.66 3.31 0.045 96. LP ( 3) O 8 /326. RY*( 18)Si 9 0.75 3.13 0.047 96. LP ( 3) O 8 /328. RY*( 20)Si 9 0.12 3.20 0.019 96. LP ( 3) O 8 /329. RY*( 21)Si 9 0.12 2.90 0.018 96. LP ( 3) O 8 /330. RY*( 22)Si 9 0.30 3.01 0.029 96. LP ( 3) O 8 /332. RY*( 24)Si 9 0.05 2.51 0.011 96. LP ( 3) O 8 /333. RY*( 25)Si 9 0.15 2.70 0.019 96. LP ( 3) O 8 /335. RY*( 27)Si 9 0.06 6.47 0.019 96. LP ( 3) O 8 /394. RY*( 1) C 13 0.50 2.33 0.033 96. LP ( 3) O 8 /395. RY*( 2) C 13 0.56 1.98 0.032 96. LP ( 3) O 8 /396. RY*( 3) C 13 1.24 1.82 0.046 96. LP ( 3) O 8 /397. RY*( 4) C 13 0.05 1.83 0.009 96. LP ( 3) O 8 /400. RY*( 7) C 13 0.05 2.98 0.012 96. LP ( 3) O 8 /401. RY*( 8) C 13 0.11 2.18 0.015 96. LP ( 3) O 8 /404. RY*( 11) C 13 0.10 2.81 0.016 96. LP ( 3) O 8 /450. RY*( 5) C 15 0.06 2.17 0.011 96. LP ( 3) O 8 /451. RY*( 6) C 15 0.06 2.68 0.013 96. LP ( 3) O 8 /555. RY*( 1) H 20 0.08 1.49 0.011 96. LP ( 3) O 8 /687. RY*( 1) C 38 0.59 2.25 0.035 96. LP ( 3) O 8 /688. RY*( 2) C 38 0.18 2.11 0.019 96. LP ( 3) O 8 /689. RY*( 3) C 38 0.71 1.71 0.034 96. LP ( 3) O 8 /690. RY*( 4) C 38 0.28 1.85 0.022 96. LP ( 3) O 8 /692. RY*( 6) C 38 0.19 2.33 0.020 96. LP ( 3) O 8 /698. RY*( 12) C 38 0.06 2.54 0.012 96. LP ( 3) O 8 /713. RY*( 1) C 39 0.10 2.28 0.014 96. LP ( 3) O 8 /717. RY*( 5) C 39 0.17 2.29 0.019 96. LP ( 3) O 8 /791. RY*( 1) H 42 0.15 1.45 0.014 96. LP ( 3) O 8 /868. RY*( 1) H 49 0.11 1.57 0.012 96. LP ( 3) O 8 /869. RY*( 2) H 49 0.10 2.75 0.016 96. LP ( 3) O 8 /870. RY*( 3) H 49 0.08 3.17 0.016 96. LP ( 3) O 8 /896. BD*( 1)Si 9 - C 13 2.59 0.96 0.048 96. LP ( 3) O 8 /897. BD*( 1)Si 9 - C 38 3.54 0.96 0.055 96. LP ( 3) O 8 /898. BD*( 1)Si 9 - H 49 3.80 0.99 0.059 96. LP ( 3) O 8 /905. BD*( 1) C 13 - C 14 0.13 1.27 0.012 96. LP ( 3) O 8 /907. BD*( 1) C 13 - C 15 0.27 1.27 0.018 96. LP ( 3) O 8 /924. BD*( 1) C 38 - C 39 0.07 1.27 0.009 96. LP ( 3) O 8 /926. BD*( 1) C 38 - C 40 0.39 1.27 0.021 96. LP ( 3) O 8 /927. BD*( 1) C 39 - C 41 0.07 1.28 0.009 97. LP ( 4) O 8 / 98. LP*( 1)Si 9 32.58 0.82 0.149 97. LP ( 4) O 8 /309. RY*( 1)Si 9 0.40 2.13 0.029 97. LP ( 4) O 8 /310. RY*( 2)Si 9 1.16 2.13 0.049 97. LP ( 4) O 8 /311. RY*( 3)Si 9 0.17 2.17 0.019 97. LP ( 4) O 8 /312. RY*( 4)Si 9 0.44 2.39 0.032 97. LP ( 4) O 8 /313. RY*( 5)Si 9 0.27 2.45 0.025 97. LP ( 4) O 8 /315. RY*( 7)Si 9 0.21 2.39 0.022 97. LP ( 4) O 8 /317. RY*( 9)Si 9 0.09 2.51 0.015 97. LP ( 4) O 8 /322. RY*( 14)Si 9 0.10 2.16 0.015 97. LP ( 4) O 8 /323. RY*( 15)Si 9 0.07 2.40 0.013 97. LP ( 4) O 8 /324. RY*( 16)Si 9 0.08 3.70 0.017 97. LP ( 4) O 8 /325. RY*( 17)Si 9 0.21 3.35 0.026 97. LP ( 4) O 8 /326. RY*( 18)Si 9 0.06 3.17 0.014 97. LP ( 4) O 8 /332. RY*( 24)Si 9 0.11 2.55 0.017 97. LP ( 4) O 8 /396. RY*( 3) C 13 0.06 1.86 0.010 97. LP ( 4) O 8 /896. BD*( 1)Si 9 - C 13 0.31 1.00 0.017 97. LP ( 4) O 8 /897. BD*( 1)Si 9 - C 38 0.09 1.00 0.009 97. LP ( 4) O 8 /898. BD*( 1)Si 9 - H 49 0.24 1.03 0.016 from unit 3 to unit 1 19. BD ( 1)Si 9 - C 13 / 99. RY*( 1) P 1 0.06 1.79 0.009 19. BD ( 1)Si 9 - C 13 /879. BD*( 1) P 1 - H 10 0.18 0.85 0.011 19. BD ( 1)Si 9 - C 13 /881. BD*( 1) P 1 - C 12 0.13 0.82 0.009 20. BD ( 1)Si 9 - C 38 / 99. RY*( 1) P 1 0.07 1.79 0.010 20. BD ( 1)Si 9 - C 38 /881. BD*( 1) P 1 - C 12 0.12 0.82 0.009 21. BD ( 1)Si 9 - H 49 / 99. RY*( 1) P 1 0.18 1.68 0.016 21. BD ( 1)Si 9 - H 49 /102. RY*( 4) P 1 0.09 1.56 0.010 21. BD ( 1)Si 9 - H 49 /129. RY*( 3) C 2 0.08 1.69 0.011 21. BD ( 1)Si 9 - H 49 /878. BD*( 1) P 1 - C 2 0.08 0.74 0.007 21. BD ( 1)Si 9 - H 49 /879. BD*( 1) P 1 - H 10 0.34 0.75 0.015 21. BD ( 1)Si 9 - H 49 /880. BD*( 1) P 1 - C 11 0.35 0.71 0.015 29. BD ( 2) C 13 - C 14 /184. RY*( 6) C 4 0.13 2.33 0.017 29. BD ( 2) C 13 - C 14 /186. RY*( 8) C 4 0.07 2.55 0.013 29. BD ( 2) C 13 - C 14 /884. BD*( 2) C 2 - C 4 0.09 0.35 0.005 30. BD ( 1) C 13 - C 15 /129. RY*( 3) C 2 0.08 2.00 0.011 34. BD ( 2) C 15 - C 17 /884. BD*( 2) C 2 - C 4 0.12 0.35 0.006 35. BD ( 1) C 15 - H 20 /879. BD*( 1) P 1 - H 10 0.09 0.86 0.008 35. BD ( 1) C 15 - H 20 /884. BD*( 2) C 2 - C 4 0.05 0.64 0.006 35. BD ( 1) C 15 - H 20 /886. BD*( 2) C 3 - C 5 0.06 0.64 0.006 37. BD ( 2) C 16 - C 18 /893. BD*( 2) C 6 - C 7 0.12 0.35 0.006 74. CR ( 2)Si 9 / 99. RY*( 1) P 1 0.12 7.54 0.028 74. CR ( 2)Si 9 /102. RY*( 4) P 1 0.05 7.42 0.018 74. CR ( 2)Si 9 /878. BD*( 1) P 1 - C 2 0.07 6.60 0.020 74. CR ( 2)Si 9 /879. BD*( 1) P 1 - H 10 0.21 6.61 0.036 74. CR ( 2)Si 9 /880. BD*( 1) P 1 - C 11 0.12 6.57 0.026 74. CR ( 2)Si 9 /881. BD*( 1) P 1 - C 12 0.17 6.58 0.031 98. LP*( 1)Si 9 / 99. RY*( 1) P 1 0.94 1.11 0.065 98. LP*( 1)Si 9 /103. RY*( 5) P 1 0.08 1.06 0.021 98. LP*( 1)Si 9 /104. RY*( 6) P 1 0.05 1.41 0.019 98. LP*( 1)Si 9 /343. RY*( 2) C 11 0.08 1.26 0.023 98. LP*( 1)Si 9 /345. RY*( 4) C 11 0.05 0.89 0.015 98. LP*( 1)Si 9 /878. BD*( 1) P 1 - C 2 1.07 0.17 0.026 98. LP*( 1)Si 9 /879. BD*( 1) P 1 - H 10 3.04 0.18 0.041 98. LP*( 1)Si 9 /880. BD*( 1) P 1 - C 11 8.31 0.14 0.059 98. LP*( 1)Si 9 /881. BD*( 1) P 1 - C 12 2.17 0.14 0.034 98. LP*( 1)Si 9 /900. BD*( 1) C 11 - H 34 0.15 0.33 0.016 906. BD*( 2) C 13 - C 14 /881. BD*( 1) P 1 - C 12 0.05 0.19 0.006 925. BD*( 2) C 38 - C 39 /879. BD*( 1) P 1 - H 10 0.09 0.23 0.008 from unit 3 to unit 2 19. BD ( 1)Si 9 - C 13 /283. RY*( 1) O 8 0.19 1.96 0.017 19. BD ( 1)Si 9 - C 13 /284. RY*( 2) O 8 0.10 2.81 0.015 19. BD ( 1)Si 9 - C 13 /285. RY*( 3) O 8 0.12 1.50 0.012 19. BD ( 1)Si 9 - C 13 /286. RY*( 4) O 8 0.11 1.81 0.013 19. BD ( 1)Si 9 - C 13 /287. RY*( 5) O 8 0.08 3.09 0.014 20. BD ( 1)Si 9 - C 38 /283. RY*( 1) O 8 0.20 1.96 0.018 20. BD ( 1)Si 9 - C 38 /284. RY*( 2) O 8 0.12 2.81 0.016 20. BD ( 1)Si 9 - C 38 /285. RY*( 3) O 8 0.23 1.50 0.017 20. BD ( 1)Si 9 - C 38 /286. RY*( 4) O 8 0.09 1.81 0.011 20. BD ( 1)Si 9 - C 38 /289. RY*( 7) O 8 0.05 3.95 0.013 21. BD ( 1)Si 9 - H 49 /283. RY*( 1) O 8 1.82 1.85 0.052 21. BD ( 1)Si 9 - H 49 /284. RY*( 2) O 8 2.12 2.70 0.068 21. BD ( 1)Si 9 - H 49 /285. RY*( 3) O 8 0.09 1.39 0.010 21. BD ( 1)Si 9 - H 49 /286. RY*( 4) O 8 0.10 1.70 0.011 21. BD ( 1)Si 9 - H 49 /289. RY*( 7) O 8 0.08 3.84 0.016 35. BD ( 1) C 15 - H 20 /284. RY*( 2) O 8 0.07 2.82 0.012 98. LP*( 1)Si 9 /283. RY*( 1) O 8 1.00 1.28 0.081 98. LP*( 1)Si 9 /286. RY*( 4) O 8 0.07 1.13 0.019 98. LP*( 1)Si 9 /287. RY*( 5) O 8 0.07 2.41 0.030 98. LP*( 1)Si 9 /288. RY*( 6) O 8 0.15 2.31 0.042 98. LP*( 1)Si 9 /289. RY*( 7) O 8 0.06 3.27 0.032 within unit 3 19. BD ( 1)Si 9 - C 13 / 98. LP*( 1)Si 9 1.14 0.68 0.027 19. BD ( 1)Si 9 - C 13 /420. RY*( 1) C 14 2.19 2.09 0.061 19. BD ( 1)Si 9 - C 13 /446. RY*( 1) C 15 2.25 2.15 0.063 19. BD ( 1)Si 9 - C 13 /896. BD*( 1)Si 9 - C 13 0.57 0.86 0.020 19. BD ( 1)Si 9 - C 13 /897. BD*( 1)Si 9 - C 38 1.83 0.85 0.035 19. BD ( 1)Si 9 - C 13 /898. BD*( 1)Si 9 - H 49 1.30 0.89 0.030 19. BD ( 1)Si 9 - C 13 /905. BD*( 1) C 13 - C 14 0.96 1.16 0.030 19. BD ( 1)Si 9 - C 13 /907. BD*( 1) C 13 - C 15 1.38 1.16 0.036 19. BD ( 1)Si 9 - C 13 /908. BD*( 1) C 14 - C 16 5.91 1.17 0.075 19. BD ( 1)Si 9 - C 13 /909. BD*( 1) C 14 - H 19 0.59 1.05 0.022 19. BD ( 1)Si 9 - C 13 /910. BD*( 1) C 15 - C 17 6.01 1.18 0.076 19. BD ( 1)Si 9 - C 13 /912. BD*( 1) C 15 - H 20 0.54 1.06 0.021 19. BD ( 1)Si 9 - C 13 /926. BD*( 1) C 38 - C 40 1.69 1.16 0.040 20. BD ( 1)Si 9 - C 38 / 98. LP*( 1)Si 9 0.96 0.68 0.025 20. BD ( 1)Si 9 - C 38 /713. RY*( 1) C 39 2.12 2.18 0.061 20. BD ( 1)Si 9 - C 38 /739. RY*( 1) C 40 2.19 2.18 0.062 20. BD ( 1)Si 9 - C 38 /896. BD*( 1)Si 9 - C 13 1.96 0.86 0.037 20. BD ( 1)Si 9 - C 38 /897. BD*( 1)Si 9 - C 38 0.59 0.86 0.020 20. BD ( 1)Si 9 - C 38 /898. BD*( 1)Si 9 - H 49 1.18 0.89 0.029 20. BD ( 1)Si 9 - C 38 /905. BD*( 1) C 13 - C 14 1.71 1.17 0.040 20. BD ( 1)Si 9 - C 38 /924. BD*( 1) C 38 - C 39 1.32 1.17 0.035 20. BD ( 1)Si 9 - C 38 /926. BD*( 1) C 38 - C 40 0.87 1.16 0.029 20. BD ( 1)Si 9 - C 38 /927. BD*( 1) C 39 - C 41 5.53 1.18 0.072 20. BD ( 1)Si 9 - C 38 /928. BD*( 1) C 39 - H 42 0.56 1.05 0.022 20. BD ( 1)Si 9 - C 38 /929. BD*( 1) C 40 - C 43 5.88 1.18 0.075 20. BD ( 1)Si 9 - C 38 /931. BD*( 1) C 40 - H 44 0.56 1.05 0.022 21. BD ( 1)Si 9 - H 49 / 98. LP*( 1)Si 9 1.37 0.57 0.027 21. BD ( 1)Si 9 - H 49 /310. RY*( 2)Si 9 0.64 1.88 0.031 21. BD ( 1)Si 9 - H 49 /311. RY*( 3)Si 9 0.66 1.92 0.032 21. BD ( 1)Si 9 - H 49 /312. RY*( 4)Si 9 0.56 2.14 0.031 21. BD ( 1)Si 9 - H 49 /316. RY*( 8)Si 9 1.02 2.43 0.045 21. BD ( 1)Si 9 - H 49 /317. RY*( 9)Si 9 0.96 2.26 0.042 21. BD ( 1)Si 9 - H 49 /318. RY*( 10)Si 9 0.71 1.75 0.032 21. BD ( 1)Si 9 - H 49 /324. RY*( 16)Si 9 0.78 3.45 0.047 21. BD ( 1)Si 9 - H 49 /325. RY*( 17)Si 9 1.07 3.10 0.052 21. BD ( 1)Si 9 - H 49 /326. RY*( 18)Si 9 0.75 2.92 0.042 21. BD ( 1)Si 9 - H 49 /328. RY*( 20)Si 9 1.00 2.99 0.049 21. BD ( 1)Si 9 - H 49 /395. RY*( 2) C 13 2.70 1.77 0.062 21. BD ( 1)Si 9 - H 49 /688. RY*( 2) C 38 2.28 1.90 0.059 21. BD ( 1)Si 9 - H 49 /896. BD*( 1)Si 9 - C 13 3.44 0.75 0.046 21. BD ( 1)Si 9 - H 49 /897. BD*( 1)Si 9 - C 38 2.80 0.75 0.041 21. BD ( 1)Si 9 - H 49 /907. BD*( 1) C 13 - C 15 3.30 1.06 0.053 21. BD ( 1)Si 9 - H 49 /924. BD*( 1) C 38 - C 39 0.60 1.06 0.023 21. BD ( 1)Si 9 - H 49 /925. BD*( 2) C 38 - C 39 1.68 0.52 0.029 28. BD ( 1) C 13 - C 14 /446. RY*( 1) C 15 1.26 2.36 0.049 28. BD ( 1) C 13 - C 14 /448. RY*( 3) C 15 0.67 2.10 0.034 28. BD ( 1) C 13 - C 14 /472. RY*( 1) C 16 0.81 2.38 0.039 28. BD ( 1) C 13 - C 14 /473. RY*( 2) C 16 0.64 2.44 0.036 28. BD ( 1) C 13 - C 14 /896. BD*( 1)Si 9 - C 13 1.16 1.07 0.032 28. BD ( 1) C 13 - C 14 /907. BD*( 1) C 13 - C 15 2.64 1.37 0.054 28. BD ( 1) C 13 - C 14 /908. BD*( 1) C 14 - C 16 1.89 1.38 0.046 28. BD ( 1) C 13 - C 14 /909. BD*( 1) C 14 - H 19 0.77 1.26 0.028 28. BD ( 1) C 13 - C 14 /912. BD*( 1) C 15 - H 20 3.98 1.27 0.063 28. BD ( 1) C 13 - C 14 /915. BD*( 1) C 16 - H 21 2.91 1.26 0.054 29. BD ( 2) C 13 - C 14 / 98. LP*( 1)Si 9 9.36 0.40 0.055 29. BD ( 2) C 13 - C 14 /449. RY*( 4) C 15 0.89 1.66 0.038 29. BD ( 2) C 13 - C 14 /474. RY*( 3) C 16 1.69 0.84 0.037 29. BD ( 2) C 13 - C 14 /897. BD*( 1)Si 9 - C 38 1.15 0.58 0.025 29. BD ( 2) C 13 - C 14 /911. BD*( 2) C 15 - C 17 28.50 0.36 0.091 29. BD ( 2) C 13 - C 14 /914. BD*( 2) C 16 - C 18 26.16 0.35 0.086 30. BD ( 1) C 13 - C 15 /420. RY*( 1) C 14 1.33 2.30 0.049 30. BD ( 1) C 13 - C 15 /423. RY*( 4) C 14 0.61 2.55 0.036 30. BD ( 1) C 13 - C 15 /498. RY*( 1) C 17 1.04 2.31 0.044 30. BD ( 1) C 13 - C 15 /499. RY*( 2) C 17 0.76 2.23 0.037 30. BD ( 1) C 13 - C 15 /896. BD*( 1)Si 9 - C 13 1.44 1.06 0.035 30. BD ( 1) C 13 - C 15 /905. BD*( 1) C 13 - C 14 2.54 1.37 0.053 30. BD ( 1) C 13 - C 15 /909. BD*( 1) C 14 - H 19 3.77 1.26 0.062 30. BD ( 1) C 13 - C 15 /910. BD*( 1) C 15 - C 17 1.92 1.39 0.046 30. BD ( 1) C 13 - C 15 /912. BD*( 1) C 15 - H 20 0.76 1.27 0.028 30. BD ( 1) C 13 - C 15 /917. BD*( 1) C 17 - H 22 3.09 1.26 0.056 31. BD ( 1) C 14 - C 16 /394. RY*( 1) C 13 1.24 2.44 0.049 31. BD ( 1) C 14 - C 16 /524. RY*( 1) C 18 0.85 2.37 0.040 31. BD ( 1) C 14 - C 16 /525. RY*( 2) C 18 0.91 2.54 0.043 31. BD ( 1) C 14 - C 16 /896. BD*( 1)Si 9 - C 13 3.74 1.07 0.057 31. BD ( 1) C 14 - C 16 /905. BD*( 1) C 13 - C 14 2.55 1.38 0.053 31. BD ( 1) C 14 - C 16 /909. BD*( 1) C 14 - H 19 0.53 1.26 0.023 31. BD ( 1) C 14 - C 16 /913. BD*( 1) C 16 - C 18 1.81 1.39 0.045 31. BD ( 1) C 14 - C 16 /915. BD*( 1) C 16 - H 21 0.67 1.26 0.026 31. BD ( 1) C 14 - C 16 /918. BD*( 1) C 18 - H 23 2.95 1.26 0.055 32. BD ( 1) C 14 - H 19 /394. RY*( 1) C 13 2.05 2.24 0.061 32. BD ( 1) C 14 - H 19 /398. RY*( 5) C 13 0.66 2.22 0.034 32. BD ( 1) C 14 - H 19 /472. RY*( 1) C 16 1.83 2.19 0.057 32. BD ( 1) C 14 - H 19 /550. RY*( 1) H 19 0.51 1.71 0.026 32. BD ( 1) C 14 - H 19 /560. RY*( 1) H 21 0.52 1.72 0.027 32. BD ( 1) C 14 - H 19 /905. BD*( 1) C 13 - C 14 0.57 1.18 0.023 32. BD ( 1) C 14 - H 19 /907. BD*( 1) C 13 - C 15 5.75 1.18 0.073 32. BD ( 1) C 14 - H 19 /913. BD*( 1) C 16 - C 18 4.59 1.19 0.066 32. BD ( 1) C 14 - H 19 /915. BD*( 1) C 16 - H 21 0.56 1.06 0.022 33. BD ( 1) C 15 - C 17 /394. RY*( 1) C 13 1.33 2.44 0.051 33. BD ( 1) C 15 - C 17 /524. RY*( 1) C 18 0.88 2.37 0.041 33. BD ( 1) C 15 - C 17 /525. RY*( 2) C 18 0.74 2.54 0.039 33. BD ( 1) C 15 - C 17 /896. BD*( 1)Si 9 - C 13 3.86 1.07 0.058 33. BD ( 1) C 15 - C 17 /907. BD*( 1) C 13 - C 15 2.43 1.38 0.052 33. BD ( 1) C 15 - C 17 /912. BD*( 1) C 15 - H 20 0.60 1.27 0.025 33. BD ( 1) C 15 - C 17 /916. BD*( 1) C 17 - C 18 1.84 1.39 0.045 33. BD ( 1) C 15 - C 17 /917. BD*( 1) C 17 - H 22 0.73 1.26 0.027 33. BD ( 1) C 15 - C 17 /918. BD*( 1) C 18 - H 23 2.95 1.26 0.055 34. BD ( 2) C 15 - C 17 /526. RY*( 3) C 18 1.41 0.87 0.034 34. BD ( 2) C 15 - C 17 /906. BD*( 2) C 13 - C 14 27.77 0.35 0.088 34. BD ( 2) C 15 - C 17 /914. BD*( 2) C 16 - C 18 29.93 0.35 0.092 35. BD ( 1) C 15 - H 20 /394. RY*( 1) C 13 1.73 2.24 0.056 35. BD ( 1) C 15 - H 20 /498. RY*( 1) C 17 1.38 2.11 0.048 35. BD ( 1) C 15 - H 20 /905. BD*( 1) C 13 - C 14 5.57 1.18 0.072 35. BD ( 1) C 15 - H 20 /916. BD*( 1) C 17 - C 18 4.75 1.18 0.067 35. BD ( 1) C 15 - H 20 /917. BD*( 1) C 17 - H 22 0.57 1.06 0.022 36. BD ( 1) C 16 - C 18 /420. RY*( 1) C 14 0.83 2.31 0.039 36. BD ( 1) C 16 - C 18 /421. RY*( 2) C 14 1.06 2.23 0.043 36. BD ( 1) C 16 - C 18 /498. RY*( 1) C 17 0.91 2.32 0.041 36. BD ( 1) C 16 - C 18 /499. RY*( 2) C 17 1.11 2.24 0.045 36. BD ( 1) C 16 - C 18 /908. BD*( 1) C 14 - C 16 1.94 1.39 0.046 36. BD ( 1) C 16 - C 18 /909. BD*( 1) C 14 - H 19 2.94 1.27 0.054 36. BD ( 1) C 16 - C 18 /915. BD*( 1) C 16 - H 21 0.60 1.26 0.025 36. BD ( 1) C 16 - C 18 /916. BD*( 1) C 17 - C 18 1.79 1.39 0.044 36. BD ( 1) C 16 - C 18 /917. BD*( 1) C 17 - H 22 2.91 1.27 0.054 36. BD ( 1) C 16 - C 18 /918. BD*( 1) C 18 - H 23 0.57 1.26 0.024 37. BD ( 2) C 16 - C 18 /500. RY*( 3) C 17 1.09 0.97 0.032 37. BD ( 2) C 16 - C 18 /906. BD*( 2) C 13 - C 14 30.96 0.35 0.093 37. BD ( 2) C 16 - C 18 /911. BD*( 2) C 15 - C 17 26.17 0.36 0.087 38. BD ( 1) C 16 - H 21 /420. RY*( 1) C 14 1.93 2.11 0.057 38. BD ( 1) C 16 - H 21 /524. RY*( 1) C 18 1.86 2.17 0.057 38. BD ( 1) C 16 - H 21 /905. BD*( 1) C 13 - C 14 5.32 1.18 0.071 38. BD ( 1) C 16 - H 21 /909. BD*( 1) C 14 - H 19 0.52 1.07 0.021 38. BD ( 1) C 16 - H 21 /916. BD*( 1) C 17 - C 18 4.61 1.19 0.066 38. BD ( 1) C 16 - H 21 /918. BD*( 1) C 18 - H 23 0.50 1.07 0.021 39. BD ( 1) C 17 - C 18 /446. RY*( 1) C 15 1.04 2.36 0.044 39. BD ( 1) C 17 - C 18 /447. RY*( 2) C 15 1.36 2.15 0.048 39. BD ( 1) C 17 - C 18 /472. RY*( 1) C 16 0.94 2.39 0.042 39. BD ( 1) C 17 - C 18 /473. RY*( 2) C 16 0.93 2.44 0.043 39. BD ( 1) C 17 - C 18 /910. BD*( 1) C 15 - C 17 2.04 1.39 0.048 39. BD ( 1) C 17 - C 18 /912. BD*( 1) C 15 - H 20 3.16 1.27 0.057 39. BD ( 1) C 17 - C 18 /913. BD*( 1) C 16 - C 18 1.73 1.39 0.044 39. BD ( 1) C 17 - C 18 /915. BD*( 1) C 16 - H 21 2.96 1.26 0.055 39. BD ( 1) C 17 - C 18 /917. BD*( 1) C 17 - H 22 0.57 1.26 0.024 39. BD ( 1) C 17 - C 18 /918. BD*( 1) C 18 - H 23 0.57 1.26 0.024 40. BD ( 1) C 17 - H 22 /446. RY*( 1) C 15 2.22 2.16 0.062 40. BD ( 1) C 17 - H 22 /450. RY*( 5) C 15 0.53 2.08 0.030 40. BD ( 1) C 17 - H 22 /524. RY*( 1) C 18 1.72 2.17 0.055 40. BD ( 1) C 17 - H 22 /525. RY*( 2) C 18 0.55 2.34 0.032 40. BD ( 1) C 17 - H 22 /565. RY*( 1) H 22 0.57 1.74 0.028 40. BD ( 1) C 17 - H 22 /570. RY*( 1) H 23 0.51 1.60 0.026 40. BD ( 1) C 17 - H 22 /907. BD*( 1) C 13 - C 15 5.79 1.18 0.074 40. BD ( 1) C 17 - H 22 /912. BD*( 1) C 15 - H 20 0.51 1.07 0.021 40. BD ( 1) C 17 - H 22 /913. BD*( 1) C 16 - C 18 4.56 1.19 0.066 40. BD ( 1) C 17 - H 22 /918. BD*( 1) C 18 - H 23 0.51 1.06 0.021 41. BD ( 1) C 18 - H 23 /472. RY*( 1) C 16 1.91 2.19 0.058 41. BD ( 1) C 18 - H 23 /498. RY*( 1) C 17 2.18 2.12 0.061 41. BD ( 1) C 18 - H 23 /908. BD*( 1) C 14 - C 16 4.73 1.19 0.067 41. BD ( 1) C 18 - H 23 /910. BD*( 1) C 15 - C 17 4.83 1.20 0.068 41. BD ( 1) C 18 - H 23 /915. BD*( 1) C 16 - H 21 0.52 1.07 0.021 41. BD ( 1) C 18 - H 23 /917. BD*( 1) C 17 - H 22 0.51 1.07 0.021 47. BD ( 1) C 38 - C 39 / 98. LP*( 1)Si 9 0.57 0.89 0.022 47. BD ( 1) C 38 - C 39 /739. RY*( 1) C 40 1.29 2.39 0.050 47. BD ( 1) C 38 - C 39 /740. RY*( 2) C 40 0.51 2.27 0.030 47. BD ( 1) C 38 - C 39 /765. RY*( 1) C 41 0.92 2.34 0.042 47. BD ( 1) C 38 - C 39 /766. RY*( 2) C 41 0.85 2.28 0.039 47. BD ( 1) C 38 - C 39 /897. BD*( 1)Si 9 - C 38 1.15 1.06 0.032 47. BD ( 1) C 38 - C 39 /926. BD*( 1) C 38 - C 40 2.51 1.37 0.052 47. BD ( 1) C 38 - C 39 /927. BD*( 1) C 39 - C 41 1.89 1.39 0.046 47. BD ( 1) C 38 - C 39 /928. BD*( 1) C 39 - H 42 0.79 1.26 0.028 47. BD ( 1) C 38 - C 39 /931. BD*( 1) C 40 - H 44 3.79 1.26 0.062 47. BD ( 1) C 38 - C 39 /934. BD*( 1) C 41 - H 46 2.90 1.26 0.054 48. BD ( 2) C 38 - C 39 / 98. LP*( 1)Si 9 2.18 0.40 0.027 48. BD ( 2) C 38 - C 39 /742. RY*( 4) C 40 1.07 1.27 0.036 48. BD ( 2) C 38 - C 39 /767. RY*( 3) C 41 1.63 0.87 0.037 48. BD ( 2) C 38 - C 39 /896. BD*( 1)Si 9 - C 13 0.92 0.58 0.022 48. BD ( 2) C 38 - C 39 /898. BD*( 1)Si 9 - H 49 2.66 0.61 0.039 48. BD ( 2) C 38 - C 39 /930. BD*( 2) C 40 - C 43 28.86 0.35 0.090 48. BD ( 2) C 38 - C 39 /933. BD*( 2) C 41 - C 45 27.16 0.35 0.087 49. BD ( 1) C 38 - C 40 /713. RY*( 1) C 39 1.27 2.39 0.049 49. BD ( 1) C 38 - C 40 /796. RY*( 1) C 43 0.88 2.34 0.041 49. BD ( 1) C 38 - C 40 /797. RY*( 2) C 43 0.86 2.27 0.040 49. BD ( 1) C 38 - C 40 /897. BD*( 1)Si 9 - C 38 1.20 1.06 0.032 49. BD ( 1) C 38 - C 40 /924. BD*( 1) C 38 - C 39 2.50 1.37 0.052 49. BD ( 1) C 38 - C 40 /928. BD*( 1) C 39 - H 42 3.80 1.26 0.062 49. BD ( 1) C 38 - C 40 /929. BD*( 1) C 40 - C 43 1.89 1.39 0.046 49. BD ( 1) C 38 - C 40 /931. BD*( 1) C 40 - H 44 0.77 1.26 0.028 49. BD ( 1) C 38 - C 40 /936. BD*( 1) C 43 - H 47 2.93 1.26 0.054 50. BD ( 1) C 39 - C 41 /687. RY*( 1) C 38 1.27 2.36 0.049 50. BD ( 1) C 39 - C 41 /827. RY*( 1) C 45 0.88 2.37 0.041 50. BD ( 1) C 39 - C 41 /828. RY*( 2) C 45 0.83 2.51 0.041 50. BD ( 1) C 39 - C 41 /897. BD*( 1)Si 9 - C 38 3.68 1.07 0.056 50. BD ( 1) C 39 - C 41 /924. BD*( 1) C 38 - C 39 2.50 1.38 0.053 50. BD ( 1) C 39 - C 41 /928. BD*( 1) C 39 - H 42 0.56 1.26 0.024 50. BD ( 1) C 39 - C 41 /932. BD*( 1) C 41 - C 45 1.79 1.39 0.044 50. BD ( 1) C 39 - C 41 /934. BD*( 1) C 41 - H 46 0.66 1.26 0.026 50. BD ( 1) C 39 - C 41 /937. BD*( 1) C 45 - H 48 2.92 1.26 0.054 51. BD ( 1) C 39 - H 42 /687. RY*( 1) C 38 1.70 2.16 0.054 51. BD ( 1) C 39 - H 42 /765. RY*( 1) C 41 1.27 2.14 0.047 51. BD ( 1) C 39 - H 42 /924. BD*( 1) C 38 - C 39 0.55 1.18 0.023 51. BD ( 1) C 39 - H 42 /926. BD*( 1) C 38 - C 40 5.36 1.18 0.071 51. BD ( 1) C 39 - H 42 /932. BD*( 1) C 41 - C 45 4.51 1.19 0.065 51. BD ( 1) C 39 - H 42 /934. BD*( 1) C 41 - H 46 0.54 1.06 0.021 52. BD ( 1) C 40 - C 43 /687. RY*( 1) C 38 1.23 2.36 0.048 52. BD ( 1) C 40 - C 43 /690. RY*( 4) C 38 0.72 1.96 0.034 52. BD ( 1) C 40 - C 43 /827. RY*( 1) C 45 0.89 2.38 0.041 52. BD ( 1) C 40 - C 43 /828. RY*( 2) C 45 0.82 2.51 0.041 52. BD ( 1) C 40 - C 43 /897. BD*( 1)Si 9 - C 38 3.65 1.07 0.056 52. BD ( 1) C 40 - C 43 /926. BD*( 1) C 38 - C 40 2.54 1.38 0.053 52. BD ( 1) C 40 - C 43 /931. BD*( 1) C 40 - H 44 0.58 1.26 0.024 52. BD ( 1) C 40 - C 43 /935. BD*( 1) C 43 - C 45 1.79 1.39 0.045 52. BD ( 1) C 40 - C 43 /936. BD*( 1) C 43 - H 47 0.68 1.26 0.026 52. BD ( 1) C 40 - C 43 /937. BD*( 1) C 45 - H 48 2.90 1.26 0.054 53. BD ( 2) C 40 - C 43 /829. RY*( 3) C 45 1.36 0.88 0.034 53. BD ( 2) C 40 - C 43 /925. BD*( 2) C 38 - C 39 27.81 0.35 0.088 53. BD ( 2) C 40 - C 43 /933. BD*( 2) C 41 - C 45 29.39 0.35 0.091 54. BD ( 1) C 40 - H 44 /687. RY*( 1) C 38 1.64 2.16 0.053 54. BD ( 1) C 40 - H 44 /796. RY*( 1) C 43 1.27 2.14 0.047 54. BD ( 1) C 40 - H 44 /924. BD*( 1) C 38 - C 39 5.33 1.18 0.071 54. BD ( 1) C 40 - H 44 /926. BD*( 1) C 38 - C 40 0.54 1.18 0.023 54. BD ( 1) C 40 - H 44 /935. BD*( 1) C 43 - C 45 4.51 1.19 0.065 54. BD ( 1) C 40 - H 44 /936. BD*( 1) C 43 - H 47 0.53 1.06 0.021 55. BD ( 1) C 41 - C 45 /713. RY*( 1) C 39 0.96 2.40 0.043 55. BD ( 1) C 41 - C 45 /714. RY*( 2) C 39 1.08 2.23 0.044 55. BD ( 1) C 41 - C 45 /796. RY*( 1) C 43 0.82 2.34 0.039 55. BD ( 1) C 41 - C 45 /797. RY*( 2) C 43 1.07 2.28 0.044 55. BD ( 1) C 41 - C 45 /927. BD*( 1) C 39 - C 41 1.96 1.39 0.047 55. BD ( 1) C 41 - C 45 /928. BD*( 1) C 39 - H 42 2.94 1.26 0.054 55. BD ( 1) C 41 - C 45 /934. BD*( 1) C 41 - H 46 0.58 1.26 0.024 55. BD ( 1) C 41 - C 45 /935. BD*( 1) C 43 - C 45 1.74 1.39 0.044 55. BD ( 1) C 41 - C 45 /936. BD*( 1) C 43 - H 47 2.89 1.26 0.054 55. BD ( 1) C 41 - C 45 /937. BD*( 1) C 45 - H 48 0.58 1.26 0.024 56. BD ( 2) C 41 - C 45 /718. RY*( 6) C 39 0.52 3.30 0.041 56. BD ( 2) C 41 - C 45 /798. RY*( 3) C 43 1.11 0.89 0.031 56. BD ( 2) C 41 - C 45 /925. BD*( 2) C 38 - C 39 30.39 0.35 0.092 56. BD ( 2) C 41 - C 45 /930. BD*( 2) C 40 - C 43 27.49 0.35 0.088 57. BD ( 1) C 41 - H 46 /713. RY*( 1) C 39 2.08 2.20 0.061 57. BD ( 1) C 41 - H 46 /827. RY*( 1) C 45 1.80 2.18 0.056 57. BD ( 1) C 41 - H 46 /853. RY*( 1) H 46 0.52 1.65 0.026 57. BD ( 1) C 41 - H 46 /863. RY*( 1) H 48 0.52 1.55 0.025 57. BD ( 1) C 41 - H 46 /924. BD*( 1) C 38 - C 39 5.40 1.18 0.071 57. BD ( 1) C 41 - H 46 /928. BD*( 1) C 39 - H 42 0.51 1.07 0.021 57. BD ( 1) C 41 - H 46 /935. BD*( 1) C 43 - C 45 4.55 1.19 0.066 58. BD ( 1) C 43 - C 45 /739. RY*( 1) C 40 0.95 2.39 0.043 58. BD ( 1) C 43 - C 45 /740. RY*( 2) C 40 0.93 2.28 0.041 58. BD ( 1) C 43 - C 45 /765. RY*( 1) C 41 0.81 2.34 0.039 58. BD ( 1) C 43 - C 45 /766. RY*( 2) C 41 1.10 2.28 0.045 58. BD ( 1) C 43 - C 45 /929. BD*( 1) C 40 - C 43 1.98 1.39 0.047 58. BD ( 1) C 43 - C 45 /931. BD*( 1) C 40 - H 44 3.01 1.26 0.055 58. BD ( 1) C 43 - C 45 /932. BD*( 1) C 41 - C 45 1.74 1.39 0.044 58. BD ( 1) C 43 - C 45 /934. BD*( 1) C 41 - H 46 2.90 1.26 0.054 58. BD ( 1) C 43 - C 45 /936. BD*( 1) C 43 - H 47 0.57 1.26 0.024 58. BD ( 1) C 43 - C 45 /937. BD*( 1) C 45 - H 48 0.57 1.26 0.024 59. BD ( 1) C 43 - H 47 /739. RY*( 1) C 40 2.11 2.20 0.061 59. BD ( 1) C 43 - H 47 /827. RY*( 1) C 45 1.79 2.18 0.056 59. BD ( 1) C 43 - H 47 /858. RY*( 1) H 47 0.53 1.66 0.027 59. BD ( 1) C 43 - H 47 /863. RY*( 1) H 48 0.52 1.55 0.025 59. BD ( 1) C 43 - H 47 /926. BD*( 1) C 38 - C 40 5.42 1.18 0.071 59. BD ( 1) C 43 - H 47 /931. BD*( 1) C 40 - H 44 0.50 1.06 0.021 59. BD ( 1) C 43 - H 47 /932. BD*( 1) C 41 - C 45 4.51 1.19 0.065 60. BD ( 1) C 45 - H 48 /765. RY*( 1) C 41 2.16 2.15 0.061 60. BD ( 1) C 45 - H 48 /796. RY*( 1) C 43 2.14 2.15 0.061 60. BD ( 1) C 45 - H 48 /927. BD*( 1) C 39 - C 41 4.69 1.19 0.067 60. BD ( 1) C 45 - H 48 /929. BD*( 1) C 40 - C 43 4.68 1.20 0.067 60. BD ( 1) C 45 - H 48 /934. BD*( 1) C 41 - H 46 0.51 1.07 0.021 60. BD ( 1) C 45 - H 48 /936. BD*( 1) C 43 - H 47 0.50 1.07 0.021 73. CR ( 1)Si 9 / 98. LP*( 1)Si 9 0.70 66.22 0.210 74. CR ( 2)Si 9 / 98. LP*( 1)Si 9 5.41 6.43 0.181 74. CR ( 2)Si 9 /394. RY*( 1) C 13 0.53 7.99 0.058 74. CR ( 2)Si 9 /905. BD*( 1) C 13 - C 14 1.28 6.92 0.085 74. CR ( 2)Si 9 /907. BD*( 1) C 13 - C 15 1.68 6.92 0.097 74. CR ( 2)Si 9 /924. BD*( 1) C 38 - C 39 1.44 6.92 0.090 74. CR ( 2)Si 9 /926. BD*( 1) C 38 - C 40 1.35 6.92 0.087 76. CR ( 4)Si 9 / 98. LP*( 1)Si 9 1.15 3.96 0.065 80. CR ( 1) C 13 /421. RY*( 2) C 14 1.07 11.81 0.100 80. CR ( 1) C 13 /423. RY*( 4) C 14 0.53 12.14 0.071 80. CR ( 1) C 13 /447. RY*( 2) C 15 0.79 11.73 0.086 80. CR ( 1) C 13 /908. BD*( 1) C 14 - C 16 0.58 10.97 0.071 80. CR ( 1) C 13 /910. BD*( 1) C 15 - C 17 0.59 10.98 0.072 81. CR ( 1) C 14 /395. RY*( 2) C 13 0.63 11.68 0.077 81. CR ( 1) C 14 /397. RY*( 4) C 13 0.63 11.54 0.076 81. CR ( 1) C 14 /473. RY*( 2) C 16 0.97 12.04 0.096 81. CR ( 1) C 14 /475. RY*( 4) C 16 0.70 11.89 0.082 81. CR ( 1) C 14 /896. BD*( 1)Si 9 - C 13 0.82 10.67 0.085 81. CR ( 1) C 14 /907. BD*( 1) C 13 - C 15 0.60 10.97 0.073 81. CR ( 1) C 14 /913. BD*( 1) C 16 - C 18 0.55 10.99 0.070 82. CR ( 1) C 15 /397. RY*( 4) C 13 1.32 11.54 0.110 82. CR ( 1) C 15 /499. RY*( 2) C 17 1.38 11.83 0.114 82. CR ( 1) C 15 /556. RY*( 2) H 20 0.53 12.68 0.073 82. CR ( 1) C 15 /896. BD*( 1)Si 9 - C 13 0.87 10.67 0.087 82. CR ( 1) C 15 /905. BD*( 1) C 13 - C 14 0.57 10.97 0.071 82. CR ( 1) C 15 /916. BD*( 1) C 17 - C 18 0.58 10.98 0.071 83. CR ( 1) C 16 /421. RY*( 2) C 14 0.90 11.82 0.092 83. CR ( 1) C 16 /424. RY*( 5) C 14 0.59 11.95 0.075 83. CR ( 1) C 16 /525. RY*( 2) C 18 0.86 12.14 0.091 83. CR ( 1) C 16 /528. RY*( 5) C 18 0.66 11.74 0.078 83. CR ( 1) C 16 /905. BD*( 1) C 13 - C 14 0.82 10.97 0.085 83. CR ( 1) C 16 /916. BD*( 1) C 17 - C 18 0.56 10.98 0.070 84. CR ( 1) C 17 /447. RY*( 2) C 15 0.89 11.74 0.091 84. CR ( 1) C 17 /450. RY*( 5) C 15 0.51 11.88 0.070 84. CR ( 1) C 17 /525. RY*( 2) C 18 0.91 12.14 0.094 84. CR ( 1) C 17 /527. RY*( 4) C 18 0.80 11.81 0.087 84. CR ( 1) C 17 /907. BD*( 1) C 13 - C 15 0.84 10.97 0.086 84. CR ( 1) C 17 /913. BD*( 1) C 16 - C 18 0.54 10.98 0.069 85. CR ( 1) C 18 /473. RY*( 2) C 16 1.06 12.04 0.101 85. CR ( 1) C 18 /499. RY*( 2) C 17 1.15 11.84 0.104 85. CR ( 1) C 18 /571. RY*( 2) H 23 0.52 12.08 0.070 85. CR ( 1) C 18 /908. BD*( 1) C 14 - C 16 0.59 10.99 0.072 85. CR ( 1) C 18 /910. BD*( 1) C 15 - C 17 0.63 10.99 0.074 88. CR ( 1) C 38 /714. RY*( 2) C 39 1.16 11.82 0.105 88. CR ( 1) C 38 /740. RY*( 2) C 40 1.21 11.86 0.107 88. CR ( 1) C 38 /927. BD*( 1) C 39 - C 41 0.57 10.97 0.071 88. CR ( 1) C 38 /929. BD*( 1) C 40 - C 43 0.57 10.97 0.071 89. CR ( 1) C 39 /688. RY*( 2) C 38 0.69 11.82 0.081 89. CR ( 1) C 39 /690. RY*( 4) C 38 0.75 11.55 0.083 89. CR ( 1) C 39 /766. RY*( 2) C 41 1.37 11.88 0.114 89. CR ( 1) C 39 /792. RY*( 2) H 42 0.55 12.65 0.074 89. CR ( 1) C 39 /897. BD*( 1)Si 9 - C 38 0.85 10.67 0.086 89. CR ( 1) C 39 /926. BD*( 1) C 38 - C 40 0.56 10.97 0.070 89. CR ( 1) C 39 /932. BD*( 1) C 41 - C 45 0.54 10.98 0.069 90. CR ( 1) C 40 /690. RY*( 4) C 38 1.17 11.55 0.104 90. CR ( 1) C 40 /797. RY*( 2) C 43 1.39 11.87 0.115 90. CR ( 1) C 40 /823. RY*( 2) H 44 0.53 12.65 0.073 90. CR ( 1) C 40 /897. BD*( 1)Si 9 - C 38 0.82 10.67 0.085 90. CR ( 1) C 40 /924. BD*( 1) C 38 - C 39 0.55 10.98 0.070 90. CR ( 1) C 40 /935. BD*( 1) C 43 - C 45 0.54 10.98 0.069 91. CR ( 1) C 41 /714. RY*( 2) C 39 0.91 11.83 0.092 91. CR ( 1) C 41 /828. RY*( 2) C 45 0.89 12.10 0.093 91. CR ( 1) C 41 /854. RY*( 2) H 46 0.51 12.11 0.070 91. CR ( 1) C 41 /924. BD*( 1) C 38 - C 39 0.79 10.97 0.084 91. CR ( 1) C 41 /935. BD*( 1) C 43 - C 45 0.53 10.98 0.069 92. CR ( 1) C 43 /740. RY*( 2) C 40 0.78 11.87 0.086 92. CR ( 1) C 43 /743. RY*( 5) C 40 0.51 11.97 0.070 92. CR ( 1) C 43 /828. RY*( 2) C 45 0.89 12.10 0.093 92. CR ( 1) C 43 /831. RY*( 5) C 45 0.62 11.81 0.076 92. CR ( 1) C 43 /859. RY*( 2) H 47 0.51 12.11 0.070 92. CR ( 1) C 43 /926. BD*( 1) C 38 - C 40 0.80 10.97 0.084 92. CR ( 1) C 43 /932. BD*( 1) C 41 - C 45 0.53 10.98 0.068 93. CR ( 1) C 45 /766. RY*( 2) C 41 1.08 11.88 0.101 93. CR ( 1) C 45 /797. RY*( 2) C 43 1.05 11.87 0.099 93. CR ( 1) C 45 /864. RY*( 2) H 48 0.53 12.14 0.071 93. CR ( 1) C 45 /927. BD*( 1) C 39 - C 41 0.58 10.99 0.072 93. CR ( 1) C 45 /929. BD*( 1) C 40 - C 43 0.58 10.99 0.072 98. LP*( 1)Si 9 /309. RY*( 1)Si 9 0.64 1.31 0.065 98. LP*( 1)Si 9 /310. RY*( 2)Si 9 3.20 1.31 0.145 98. LP*( 1)Si 9 /311. RY*( 3)Si 9 3.42 1.35 0.153 98. LP*( 1)Si 9 /313. RY*( 5)Si 9 1.80 1.63 0.122 98. LP*( 1)Si 9 /896. BD*( 1)Si 9 - C 13 0.64 0.18 0.023 98. LP*( 1)Si 9 /924. BD*( 1) C 38 - C 39 1.44 0.49 0.058 98. LP*( 1)Si 9 /926. BD*( 1) C 38 - C 40 0.82 0.49 0.044 906. BD*( 2) C 13 - C 14 / 98. LP*( 1)Si 9 25.54 0.05 0.055 906. BD*( 2) C 13 - C 14 /422. RY*( 3) C 14 2.40 0.77 0.091 906. BD*( 2) C 13 - C 14 /474. RY*( 3) C 16 0.52 0.49 0.034 911. BD*( 2) C 15 - C 17 /500. RY*( 3) C 17 2.09 0.61 0.081 914. BD*( 2) C 16 - C 18 /474. RY*( 3) C 16 2.24 0.49 0.074 914. BD*( 2) C 16 - C 18 /526. RY*( 3) C 18 2.27 0.52 0.077 925. BD*( 2) C 38 - C 39 / 98. LP*( 1)Si 9 5.28 0.05 0.025 925. BD*( 2) C 38 - C 39 /715. RY*( 3) C 39 0.62 1.20 0.058 925. BD*( 2) C 38 - C 39 /716. RY*( 4) C 39 1.10 1.07 0.073 925. BD*( 2) C 38 - C 39 /896. BD*( 1)Si 9 - C 13 1.01 0.23 0.030 925. BD*( 2) C 38 - C 39 /898. BD*( 1)Si 9 - H 49 1.96 0.26 0.046 930. BD*( 2) C 40 - C 43 /742. RY*( 4) C 40 0.61 0.92 0.053 930. BD*( 2) C 40 - C 43 /798. RY*( 3) C 43 2.52 0.54 0.083 933. BD*( 2) C 41 - C 45 /767. RY*( 3) C 41 2.16 0.53 0.074 933. BD*( 2) C 41 - C 45 /829. RY*( 3) C 45 2.32 0.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H14P) 1. BD ( 1) P 1 - C 2 1.94396 -0.61994 880(g),879(g),885(v),888(v) 153(v),179(v),99(g),342(v) 883(g),899(v),882(g),902(v) 284(r) 2. BD ( 1) P 1 - H 10 1.86960 -0.45765 98(r),99(g),881(g),878(g) 342(v),884(v),879(g),880(g) 904(v),883(v),102(g),368(v) 283(r),902(v),131(v),104(g) 369(v),128(v),124(g),897(r) 925(r),896(r),286(r),898(r) 910(r),911(r),905(r),320(r) 317(r),924(r),912(r),313(r) 284(r),930(r) 3. BD ( 1) P 1 - C 11 1.90534 -0.54270 99(g),98(r),881(g),878(g) 879(g),882(v),920(v),880(g) 283(r),102(g),368(v),903(v) 585(v),128(v),919(v),127(v) 284(r),898(r),897(r),285(r) 4. BD ( 1) P 1 - C 12 1.94222 -0.58546 880(g),879(g),99(g),923(v) 901(v),883(v),342(v),884(v) 611(v),285(r),283(r) 5. BD ( 1) C 2 - C 3 1.97802 -0.78765 889(v),891(v),883(g),885(g) 179(v),878(g),180(v),206(v) 205(v),887(g),451(r) 6. BD ( 1) C 2 - C 4 1.97742 -0.78713 887(v),894(v),882(g),888(g) 153(v),104(v),231(v),878(g) 232(v),889(g),881(v),154(v) 7. BD ( 2) C 2 - C 4 1.66572 -0.29435 886(v),893(v),881(v),879(v) 233(v),155(v),911(r),906(r) 451(r),400(r),404(r),407(r) 462(r) 8. BD ( 1) C 3 - C 5 1.98088 -0.78453 878(v),895(v),882(g),890(g) 127(v),258(v),257(v),891(g) 887(g),130(v) 9. BD ( 2) C 3 - C 5 1.66194 -0.29197 893(v),884(v),259(v),129(v) 451(r) 10. BD ( 1) C 3 - H 29 1.97770 -0.58611 883(v),890(v),127(v),205(v) 882(g),891(v) 11. BD ( 1) C 4 - C 6 1.98073 -0.78252 878(v),895(v),883(g),892(g) 127(v),258(v),257(v),894(g) 889(g),130(v) 12. BD ( 1) C 4 - H 30 1.97741 -0.58422 882(v),892(v),127(v),231(v) 883(g),894(v) 13. BD ( 1) C 5 - C 7 1.98300 -0.78306 887(v),894(v),885(g),892(g) 232(v),154(v),231(v),153(v) 891(g),895(g) 14. BD ( 1) C 5 - H 36 1.97749 -0.58648 882(v),892(v),153(v),257(v) 642(r),677(g),258(v) 15. BD ( 1) C 6 - C 7 1.98303 -0.78399 889(v),891(v),888(g),890(g) 181(v),206(v),179(v),205(v) 895(g),894(g) 16. BD ( 2) C 6 - C 7 1.65899 -0.29071 884(v),886(v),207(v),911(r) 914(r) 17. BD ( 1) C 6 - H 37 1.97710 -0.58461 883(v),890(v),179(v),257(v) 682(g),258(v),895(v),637(r) 18. BD ( 1) C 7 - H 28 1.97772 -0.58757 888(v),885(v),231(v),205(v) 894(v),891(v) 22. BD ( 1) C 11 - C 26 1.98748 -0.66053 923(v),879(v),881(v),611(v) 23. BD ( 1) C 11 - H 34 1.97827 -0.54565 879(v),921(v),878(v) 24. BD ( 1) C 11 - H 35 1.98412 -0.55349 919(v),879(v),586(v),98(r) 25. BD ( 1) C 12 - H 24 1.97388 -0.56315 878(v),922(v),879(v),923(v) 611(v),104(v),822(r) 26. BD ( 1) C 12 - H 25 1.97689 -0.57111 919(v),612(v),880(v),922(v) 878(v) 27. BD ( 1) C 12 - C 27 1.98982 -0.67999 920(v) 42. BD ( 1) C 26 - C 27 1.98480 -0.65015 903(v),901(v) 43. BD ( 1) C 26 - H 31 1.98144 -0.55256 880(v),904(v),344(v),612(v) 44. BD ( 1) C 26 - H 32 1.97933 -0.54783 900(v),922(v),343(v) 45. BD ( 1) C 27 - H 33 1.98067 -0.55248 921(v),902(v),369(v),903(v) 46. BD ( 1) C 27 - H 50 1.98049 -0.55729 881(v),899(v),902(v),586(v) 370(v) 61. CR ( 1) P 1 2.00000 -76.97586 880(g),98(r) 62. CR ( 2) P 1 1.99843 -7.84400 880(g),879(g),99(g),883(v) 882(v),98(r),127(v) 63. CR ( 3) P 1 1.99977 -5.00209 98(r) 64. CR ( 4) P 1 1.99982 -5.00132 65. CR ( 5) P 1 1.99971 -5.00105 98(r) 66. CR ( 1) C 2 1.99904 -10.38055 154(v),180(v),885(v),888(v) 67. CR ( 1) C 3 1.99912 -10.37954 206(v),130(v),878(v),883(v) 643(v),890(v),128(v) 68. CR ( 1) C 4 1.99911 -10.37901 130(v),232(v),878(v),882(v) 892(v),648(v) 69. CR ( 1) C 5 1.99922 -10.37962 258(v),882(v),154(v),260(v) 892(v),157(v) 70. CR ( 1) C 6 1.99923 -10.37922 258(v),883(v),181(v),260(v) 890(v) 71. CR ( 1) C 7 1.99922 -10.38009 206(v),232(v),888(v),885(v) 78. CR ( 1) C 11 1.99945 -10.35991 879(v),588(v) 79. CR ( 1) C 12 1.99945 -10.38525 614(v) 86. CR ( 1) C 26 1.99948 -10.37383 87. CR ( 1) C 27 1.99948 -10.37723 99. RY*( 1) P 1 0.07872 1.21665 100. RY*( 2) P 1 0.01085 1.42542 101. RY*( 3) P 1 0.00746 1.14855 102. RY*( 4) P 1 0.00579 1.09387 103. RY*( 5) P 1 0.00467 1.16766 104. RY*( 6) P 1 0.00395 1.51708 105. RY*( 7) P 1 0.00174 1.26660 106. RY*( 8) P 1 0.00107 1.08536 107. RY*( 9) P 1 0.00077 2.38145 108. RY*( 10) P 1 0.00038 1.53647 109. RY*( 11) P 1 0.00031 2.10550 110. RY*( 12) P 1 0.00026 1.82167 111. RY*( 13) P 1 0.00021 2.06359 112. RY*( 14) P 1 0.00012 2.21019 113. RY*( 15) P 1 0.00011 1.97237 114. RY*( 16) P 1 0.00007 2.41208 115. RY*( 17) P 1 0.00006 3.16828 116. RY*( 18) P 1 0.00004 4.55065 117. RY*( 19) P 1 0.00001 2.63269 118. RY*( 20) P 1 0.00001 3.71732 119. RY*( 21) P 1 0.00002 8.16454 120. RY*( 22) P 1 0.00002 2.92650 121. RY*( 23) P 1 0.00002 2.59645 122. RY*( 24) P 1 0.00002 3.38116 123. RY*( 25) P 1 0.00002 2.63939 124. RY*( 26) P 1 0.00000 6.61327 125. RY*( 27) P 1 0.00000 6.93554 126. RY*( 28) P 1 0.00000 7.22323 127. RY*( 1) C 2 0.00742 1.49018 128. RY*( 2) C 2 0.00492 0.97029 129. RY*( 3) C 2 0.00217 1.22834 130. RY*( 4) C 2 0.00172 1.06232 131. RY*( 5) C 2 0.00104 2.19909 132. RY*( 6) C 2 0.00081 1.59270 133. RY*( 7) C 2 0.00066 2.28430 134. RY*( 8) C 2 0.00060 1.66258 135. RY*( 9) C 2 0.00038 3.06097 136. RY*( 10) C 2 0.00033 2.65846 137. RY*( 11) C 2 0.00021 1.44543 138. RY*( 12) C 2 0.00017 1.83468 139. RY*( 13) C 2 0.00013 2.71848 140. RY*( 14) C 2 0.00008 2.78331 141. RY*( 15) C 2 0.00007 3.14232 142. RY*( 16) C 2 0.00005 3.08116 143. RY*( 17) C 2 0.00005 2.79257 144. RY*( 18) C 2 0.00003 3.62064 145. RY*( 19) C 2 0.00000 20.69801 146. RY*( 20) C 2 0.00001 3.87668 147. RY*( 21) C 2 0.00001 3.57262 148. RY*( 22) C 2 0.00001 3.55270 149. RY*( 23) C 2 0.00000 3.41934 150. RY*( 24) C 2 0.00001 3.83458 151. RY*( 25) C 2 0.00001 3.26489 152. RY*( 26) C 2 0.00001 3.40954 153. RY*( 1) C 3 0.00663 1.61760 154. RY*( 2) C 3 0.00207 1.33822 155. RY*( 3) C 3 0.00158 0.80313 156. RY*( 4) C 3 0.00106 1.87561 157. RY*( 5) C 3 0.00081 1.51763 158. RY*( 6) C 3 0.00033 2.82640 159. RY*( 7) C 3 0.00028 1.78322 160. RY*( 8) C 3 0.00017 1.61292 161. RY*( 9) C 3 0.00016 1.62678 162. RY*( 10) C 3 0.00013 2.26688 163. RY*( 11) C 3 0.00006 1.88524 164. RY*( 12) C 3 0.00005 2.11656 165. RY*( 13) C 3 0.00006 2.66605 166. RY*( 14) C 3 0.00002 3.52963 167. RY*( 15) C 3 0.00003 2.75121 168. RY*( 16) C 3 0.00003 2.19299 169. RY*( 17) C 3 0.00000 3.14565 170. RY*( 18) C 3 0.00000 3.50602 171. RY*( 19) C 3 0.00000 20.63796 172. RY*( 20) C 3 0.00000 3.44327 173. RY*( 21) C 3 0.00000 3.52682 174. RY*( 22) C 3 0.00000 3.04881 175. RY*( 23) C 3 0.00001 3.34194 176. RY*( 24) C 3 0.00000 3.33748 177. RY*( 25) C 3 0.00000 3.37699 178. RY*( 26) C 3 0.00000 3.55107 179. RY*( 1) C 4 0.00653 1.59905 180. RY*( 2) C 4 0.00217 1.62380 181. RY*( 3) C 4 0.00186 1.16809 182. RY*( 4) C 4 0.00158 0.87761 183. RY*( 5) C 4 0.00095 1.68579 184. RY*( 6) C 4 0.00052 2.03393 185. RY*( 7) C 4 0.00033 2.40068 186. RY*( 8) C 4 0.00031 2.25958 187. RY*( 9) C 4 0.00019 1.74518 188. RY*( 10) C 4 0.00013 1.97503 189. RY*( 11) C 4 0.00013 1.84370 190. RY*( 12) C 4 0.00007 2.57718 191. RY*( 13) C 4 0.00004 2.23646 192. RY*( 14) C 4 0.00004 2.08200 193. RY*( 15) C 4 0.00003 1.56130 194. RY*( 16) C 4 0.00003 3.72875 195. RY*( 17) C 4 0.00000 20.47258 196. RY*( 18) C 4 0.00000 3.18196 197. RY*( 19) C 4 0.00001 3.62394 198. RY*( 20) C 4 0.00000 3.96079 199. RY*( 21) C 4 0.00001 3.55765 200. RY*( 22) C 4 0.00001 3.40854 201. RY*( 23) C 4 0.00001 3.42543 202. RY*( 24) C 4 0.00001 3.61218 203. RY*( 25) C 4 0.00000 3.36629 204. RY*( 26) C 4 0.00001 3.62568 205. RY*( 1) C 5 0.00511 1.55969 206. RY*( 2) C 5 0.00191 1.51474 207. RY*( 3) C 5 0.00130 0.58355 208. RY*( 4) C 5 0.00088 1.32638 209. RY*( 5) C 5 0.00061 1.82359 210. RY*( 6) C 5 0.00031 3.13764 211. RY*( 7) C 5 0.00015 1.86941 212. RY*( 8) C 5 0.00014 1.93082 213. RY*( 9) C 5 0.00012 1.86421 214. RY*( 10) C 5 0.00005 2.76913 215. RY*( 11) C 5 0.00005 1.75346 216. RY*( 12) C 5 0.00003 3.16229 217. RY*( 13) C 5 0.00003 2.14791 218. RY*( 14) C 5 0.00002 2.02631 219. RY*( 15) C 5 0.00000 2.96274 220. RY*( 16) C 5 0.00001 2.16529 221. RY*( 17) C 5 0.00000 20.85534 222. RY*( 18) C 5 0.00000 3.51419 223. RY*( 19) C 5 0.00001 2.87894 224. RY*( 20) C 5 0.00000 3.29498 225. RY*( 21) C 5 0.00000 3.06761 226. RY*( 22) C 5 0.00000 3.02486 227. RY*( 23) C 5 0.00000 3.40171 228. RY*( 24) C 5 0.00000 3.59106 229. RY*( 25) C 5 0.00000 3.31193 230. RY*( 26) C 5 0.00000 3.49898 231. RY*( 1) C 6 0.00535 1.55543 232. RY*( 2) C 6 0.00195 1.48367 233. RY*( 3) C 6 0.00128 0.62679 234. RY*( 4) C 6 0.00096 1.43872 235. RY*( 5) C 6 0.00062 1.80703 236. RY*( 6) C 6 0.00032 2.98627 237. RY*( 7) C 6 0.00018 1.77310 238. RY*( 8) C 6 0.00015 1.86286 239. RY*( 9) C 6 0.00015 1.88906 240. RY*( 10) C 6 0.00008 1.53688 241. RY*( 11) C 6 0.00005 1.53339 242. RY*( 12) C 6 0.00005 3.42055 243. RY*( 13) C 6 0.00003 2.50523 244. RY*( 14) C 6 0.00001 1.67611 245. RY*( 15) C 6 0.00002 2.18126 246. RY*( 16) C 6 0.00000 21.21351 247. RY*( 17) C 6 0.00000 3.14493 248. RY*( 18) C 6 0.00000 3.39514 249. RY*( 19) C 6 0.00001 2.80926 250. RY*( 20) C 6 0.00000 3.59507 251. RY*( 21) C 6 0.00001 3.56674 252. RY*( 22) C 6 0.00000 3.46332 253. RY*( 23) C 6 0.00000 3.33466 254. RY*( 24) C 6 0.00000 3.53439 255. RY*( 25) C 6 0.00000 3.38479 256. RY*( 26) C 6 0.00000 3.57824 257. RY*( 1) C 7 0.00520 1.58991 258. RY*( 2) C 7 0.00225 1.77534 259. RY*( 3) C 7 0.00128 0.57009 260. RY*( 4) C 7 0.00085 1.44755 261. RY*( 5) C 7 0.00080 1.32285 262. RY*( 6) C 7 0.00033 3.24160 263. RY*( 7) C 7 0.00017 1.72055 264. RY*( 8) C 7 0.00013 2.96350 265. RY*( 9) C 7 0.00013 1.71460 266. RY*( 10) C 7 0.00005 2.24636 267. RY*( 11) C 7 0.00003 2.14424 268. RY*( 12) C 7 0.00003 1.94280 269. RY*( 13) C 7 0.00001 2.20433 270. RY*( 14) C 7 0.00001 2.91028 271. RY*( 15) C 7 0.00000 3.15644 272. RY*( 16) C 7 0.00001 1.37901 273. RY*( 17) C 7 0.00000 2.89602 274. RY*( 18) C 7 0.00001 1.64548 275. RY*( 19) C 7 0.00000 21.33566 276. RY*( 20) C 7 0.00000 3.61865 277. RY*( 21) C 7 0.00000 3.67939 278. RY*( 22) C 7 0.00000 3.55339 279. RY*( 23) C 7 0.00000 3.39004 280. RY*( 24) C 7 0.00000 3.72599 281. RY*( 25) C 7 0.00000 3.25581 282. RY*( 26) C 7 0.00000 3.41946 337. RY*( 1) H 10 0.00345 0.96718 338. RY*( 2) H 10 0.00026 2.13282 339. RY*( 3) H 10 0.00021 2.15105 340. RY*( 4) H 10 0.00010 2.19802 341. RY*( 5) H 10 0.00001 2.94341 342. RY*( 1) C 11 0.00754 1.71258 343. RY*( 2) C 11 0.00228 1.36431 344. RY*( 3) C 11 0.00112 1.38827 345. RY*( 4) C 11 0.00087 1.00067 346. RY*( 5) C 11 0.00064 1.11994 347. RY*( 6) C 11 0.00061 1.63035 348. RY*( 7) C 11 0.00035 1.71466 349. RY*( 8) C 11 0.00025 1.36625 350. RY*( 9) C 11 0.00013 1.75934 351. RY*( 10) C 11 0.00009 2.18199 352. RY*( 11) C 11 0.00007 2.64716 353. RY*( 12) C 11 0.00006 1.83775 354. RY*( 13) C 11 0.00004 2.51842 355. RY*( 14) C 11 0.00004 2.02308 356. RY*( 15) C 11 0.00004 2.80603 357. RY*( 16) C 11 0.00000 2.99886 358. RY*( 17) C 11 0.00001 3.36207 359. RY*( 18) C 11 0.00000 21.12266 360. RY*( 19) C 11 0.00001 3.23360 361. RY*( 20) C 11 0.00001 3.43765 362. RY*( 21) C 11 0.00000 3.17664 363. RY*( 22) C 11 0.00000 3.63039 364. RY*( 23) C 11 0.00001 3.39954 365. RY*( 24) C 11 0.00000 3.25791 366. RY*( 25) C 11 0.00000 3.64634 367. RY*( 26) C 11 0.00000 3.39193 368. RY*( 1) C 12 0.00341 1.41038 369. RY*( 2) C 12 0.00186 1.32945 370. RY*( 3) C 12 0.00118 1.50253 371. RY*( 4) C 12 0.00087 1.29203 372. RY*( 5) C 12 0.00066 1.53388 373. RY*( 6) C 12 0.00048 1.72501 374. RY*( 7) C 12 0.00023 1.11924 375. RY*( 8) C 12 0.00018 1.82223 376. RY*( 9) C 12 0.00013 2.21829 377. RY*( 10) C 12 0.00010 2.06503 378. RY*( 11) C 12 0.00006 2.34008 379. RY*( 12) C 12 0.00005 1.66998 380. RY*( 13) C 12 0.00003 2.50925 381. RY*( 14) C 12 0.00003 1.99213 382. RY*( 15) C 12 0.00002 1.95310 383. RY*( 16) C 12 0.00000 21.27001 384. RY*( 17) C 12 0.00001 3.12007 385. RY*( 18) C 12 0.00000 3.12002 386. RY*( 19) C 12 0.00001 3.12657 387. RY*( 20) C 12 0.00000 3.55799 388. RY*( 21) C 12 0.00000 3.41803 389. RY*( 22) C 12 0.00000 3.13287 390. RY*( 23) C 12 0.00000 3.35454 391. RY*( 24) C 12 0.00000 3.32926 392. RY*( 25) C 12 0.00000 3.66146 393. RY*( 26) C 12 0.00000 3.27197 575. RY*( 1) H 24 0.00058 1.34413 576. RY*( 2) H 24 0.00017 1.61669 577. RY*( 3) H 24 0.00008 2.28896 578. RY*( 4) H 24 0.00006 2.33578 579. RY*( 5) H 24 0.00002 2.91376 580. RY*( 1) H 25 0.00040 1.22315 581. RY*( 2) H 25 0.00018 1.81144 582. RY*( 3) H 25 0.00008 2.24693 583. RY*( 4) H 25 0.00007 2.29231 584. RY*( 5) H 25 0.00002 2.82595 585. RY*( 1) C 26 0.00236 1.33949 586. RY*( 2) C 26 0.00158 1.83444 587. RY*( 3) C 26 0.00095 1.87326 588. RY*( 4) C 26 0.00042 1.55862 589. RY*( 5) C 26 0.00026 1.85137 590. RY*( 6) C 26 0.00017 2.14147 591. RY*( 7) C 26 0.00015 2.52346 592. RY*( 8) C 26 0.00012 1.54101 593. RY*( 9) C 26 0.00008 1.95258 594. RY*( 10) C 26 0.00008 1.80357 595. RY*( 11) C 26 0.00004 2.15798 596. RY*( 12) C 26 0.00004 2.36856 597. RY*( 13) C 26 0.00002 2.52996 598. RY*( 14) C 26 0.00001 2.07411 599. RY*( 15) C 26 0.00001 2.01653 600. RY*( 16) C 26 0.00000 3.00057 601. RY*( 17) C 26 0.00001 1.81104 602. RY*( 18) C 26 0.00000 20.81818 603. RY*( 19) C 26 0.00001 2.77963 604. RY*( 20) C 26 0.00000 3.61356 605. RY*( 21) C 26 0.00000 3.40403 606. RY*( 22) C 26 0.00000 3.30905 607. RY*( 23) C 26 0.00000 3.59015 608. RY*( 24) C 26 0.00000 3.56855 609. RY*( 25) C 26 0.00000 3.68896 610. RY*( 26) C 26 0.00000 3.40721 611. RY*( 1) C 27 0.00269 1.43179 612. RY*( 2) C 27 0.00181 1.70814 613. RY*( 3) C 27 0.00100 1.90339 614. RY*( 4) C 27 0.00054 1.40587 615. RY*( 5) C 27 0.00034 1.84814 616. RY*( 6) C 27 0.00022 2.17947 617. RY*( 7) C 27 0.00018 2.19793 618. RY*( 8) C 27 0.00015 1.97054 619. RY*( 9) C 27 0.00010 2.02615 620. RY*( 10) C 27 0.00004 2.31828 621. RY*( 11) C 27 0.00003 1.88574 622. RY*( 12) C 27 0.00003 2.13187 623. RY*( 13) C 27 0.00002 2.06112 624. RY*( 14) C 27 0.00000 20.87155 625. RY*( 15) C 27 0.00000 3.07973 626. RY*( 16) C 27 0.00000 1.42028 627. RY*( 17) C 27 0.00000 2.71322 628. RY*( 18) C 27 0.00000 1.44084 629. RY*( 19) C 27 0.00000 3.30912 630. RY*( 20) C 27 0.00000 3.38285 631. RY*( 21) C 27 0.00000 3.44754 632. RY*( 22) C 27 0.00000 3.53732 633. RY*( 23) C 27 0.00000 3.44736 634. RY*( 24) C 27 0.00000 3.47178 635. RY*( 25) C 27 0.00000 3.68717 636. RY*( 26) C 27 0.00000 3.36949 637. RY*( 1) H 28 0.00028 1.08152 638. RY*( 2) H 28 0.00020 1.65489 639. RY*( 3) H 28 0.00007 2.18875 640. RY*( 4) H 28 0.00005 2.78512 641. RY*( 5) H 28 0.00002 3.08117 642. RY*( 1) H 29 0.00131 0.73170 643. RY*( 2) H 29 0.00028 2.28143 644. RY*( 3) H 29 0.00008 2.20502 645. RY*( 4) H 29 0.00005 2.80988 646. RY*( 5) H 29 0.00002 3.08421 647. RY*( 1) H 30 0.00141 0.75741 648. RY*( 2) H 30 0.00030 2.24012 649. RY*( 3) H 30 0.00009 2.22757 650. RY*( 4) H 30 0.00005 2.83532 651. RY*( 5) H 30 0.00003 3.11237 652. RY*( 1) H 31 0.00071 1.10912 653. RY*( 2) H 31 0.00013 1.78502 654. RY*( 3) H 31 0.00013 2.41811 655. RY*( 4) H 31 0.00006 2.25930 656. RY*( 5) H 31 0.00001 2.93772 657. RY*( 1) H 32 0.00082 1.22446 658. RY*( 2) H 32 0.00014 2.47093 659. RY*( 3) H 32 0.00011 1.55185 660. RY*( 4) H 32 0.00006 2.31139 661. RY*( 5) H 32 0.00002 3.01374 662. RY*( 1) H 33 0.00083 1.15311 663. RY*( 2) H 33 0.00014 2.48814 664. RY*( 3) H 33 0.00011 1.68744 665. RY*( 4) H 33 0.00005 2.16405 666. RY*( 5) H 33 0.00002 2.99178 667. RY*( 1) H 34 0.00069 1.30660 668. RY*( 2) H 34 0.00019 1.77522 669. RY*( 3) H 34 0.00005 2.05760 670. RY*( 4) H 34 0.00006 2.43249 671. RY*( 5) H 34 0.00002 2.92599 672. RY*( 1) H 35 0.00042 1.38483 673. RY*( 2) H 35 0.00018 1.62642 674. RY*( 3) H 35 0.00008 2.27638 675. RY*( 4) H 35 0.00005 2.37477 676. RY*( 5) H 35 0.00001 2.86540 677. RY*( 1) H 36 0.00035 1.13726 678. RY*( 2) H 36 0.00019 1.66186 679. RY*( 3) H 36 0.00007 2.58521 680. RY*( 4) H 36 0.00007 2.37139 681. RY*( 5) H 36 0.00002 3.07841 682. RY*( 1) H 37 0.00034 1.15775 683. RY*( 2) H 37 0.00019 1.64826 684. RY*( 3) H 37 0.00008 2.64238 685. RY*( 4) H 37 0.00008 2.32574 686. RY*( 5) H 37 0.00002 3.09771 873. RY*( 1) H 50 0.00054 1.19147 874. RY*( 2) H 50 0.00014 2.30223 875. RY*( 3) H 50 0.00011 1.79407 876. RY*( 4) H 50 0.00006 2.24073 877. RY*( 5) H 50 0.00002 2.93850 878. BD*( 1) P 1 - C 2 0.10987 0.27625 100(g),887(v),889(v),99(g) 903(v),102(g),106(g),883(g) 879(g),98(r),896(r),897(r) 879. BD*( 1) P 1 - H 10 0.21125 0.28413 880(g),897(r),99(g),337(g) 896(r),898(r),102(g),98(r) 878(g),884(v),340(g),912(r) 283(r),314(r),288(r) 880. BD*( 1) P 1 - C 11 0.22333 0.24786 879(g),99(g),98(r),881(g) 102(g),345(g),898(r),882(v) 904(v),903(v),283(r),284(r) 881. BD*( 1) P 1 - C 12 0.12151 0.25016 100(g),99(g),880(g),919(v) 98(r),884(v),897(r),896(r) 882. BD*( 1) C 2 - C 3 0.02405 0.59608 883. BD*( 1) C 2 - C 4 0.02485 0.59245 884. BD*( 2) C 2 - C 4 0.35532 0.05842 893(v),886(v),906(r),182(g) 911(r),881(v),879(v),925(r) 914(r),930(r) 885. BD*( 1) C 3 - C 5 0.01589 0.60817 886. BD*( 2) C 3 - C 5 0.32040 0.05982 893(v),884(v),207(g),911(r) 155(g),906(r),914(r) 887. BD*( 1) C 3 - H 29 0.01675 0.47293 888. BD*( 1) C 4 - C 6 0.01622 0.60761 889. BD*( 1) C 4 - H 30 0.01571 0.48091 890. BD*( 1) C 5 - C 7 0.01523 0.60176 891. BD*( 1) C 5 - H 36 0.01344 0.47817 892. BD*( 1) C 6 - C 7 0.01512 0.60495 893. BD*( 2) C 6 - C 7 0.32455 0.05906 884(v),886(v),259(g),233(g) 911(r),906(r) 894. BD*( 1) C 6 - H 37 0.01336 0.48030 895. BD*( 1) C 7 - H 28 0.01286 0.48045 899. BD*( 1) C 11 - C 26 0.00986 0.41600 900. BD*( 1) C 11 - H 34 0.01269 0.44212 901. BD*( 1) C 11 - H 35 0.00902 0.46374 902. BD*( 1) C 12 - H 24 0.01180 0.42061 903. BD*( 1) C 12 - H 25 0.00933 0.43448 904. BD*( 1) C 12 - C 27 0.01634 0.40714 919. BD*( 1) C 26 - C 27 0.01559 0.40255 920. BD*( 1) C 26 - H 31 0.01489 0.44875 921. BD*( 1) C 26 - H 32 0.01747 0.43352 922. BD*( 1) C 27 - H 33 0.01533 0.43229 923. BD*( 1) C 27 - H 50 0.01270 0.44363 ------------------------------- Total Lewis 86.20600 ( 97.4583%) Valence non-Lewis 1.99473 ( 2.2551%) Rydberg non-Lewis 0.25351 ( 0.2866%) ------------------------------- Total unit 1 88.45423 (100.0000%) Charge unit 1 0.54577 Molecular unit 2 (O) 72. CR ( 1) O 8 1.99979 -19.39633 98(r),879(r),880(r),881(r) 99(r),878(r),102(r),311(r) 310(r),105(r),104(r),898(r) 309(r),312(r) 94. LP ( 1) O 8 1.95351 -0.54158 98(r),880(r),898(r),101(r) 878(r),311(r),897(r),881(r) 896(r),900(r),102(r),104(r) 310(r),99(r),103(r),105(r) 322(r),906(r),318(r),345(r) 689(r),110(r),924(r),342(r) 883(r),320(r),124(r),309(r) 397(r),328(r),901(r),904(r) 395(r),688(r),396(r) 95. LP ( 2) O 8 1.88715 -0.40858 878(r),897(r),896(r),881(r) 100(r),309(r),98(r),879(r) 906(r),310(r),311(r),106(r) 104(r),924(r),321(r),108(r) 314(r),312(r),929(r),114(r) 880(r),320(r),103(r),107(r) 99(r),884(r),688(r),925(r) 882(r) 96. LP ( 3) O 8 1.70475 -0.67292 98(r),898(r),310(r),897(r) 881(r),102(r),896(r),879(r) 324(r),313(r),396(r),316(r) 101(r),326(r),689(r),325(r) 311(r),317(r),687(r),395(r) 394(r),309(r),926(r),878(r) 105(r),330(r),104(r),690(r) 110(r),907(r),113(r),103(r) 692(r),315(r),688(r),318(r) 717(r),312(r),791(r),333(r) 905(r),329(r),328(r),401(r) 868(r),404(r),869(r),713(r) 870(r),319(r),555(r),323(r) 900(r),111(r),322(r),924(r) 927(r),451(r),698(r),335(r) 450(r),332(r),400(r),397(r) 342(r) 97. LP ( 4) O 8 1.60942 -0.71457 879(r),880(r),99(r),98(r) 881(r),878(r),102(r),104(r) 103(r),310(r),883(r),129(r) 292(g),312(r),309(r),121(r) 130(r),896(r),125(r),313(r) 116(r),898(r),902(r),124(r) 315(r),325(r),369(r),884(r) 311(r),115(r),900(r),106(r) 342(r),346(r),332(r),120(r) 375(r),322(r),885(r),317(r) 118(r),370(r),897(r),324(r) 122(r),119(r),323(r),132(r) 326(r),105(r),904(r),396(r) 348(r) 283. RY*( 1) O 8 0.00468 1.38945 284. RY*( 2) O 8 0.00159 2.24055 285. RY*( 3) O 8 0.00140 0.92894 286. RY*( 4) O 8 0.00110 1.23956 287. RY*( 5) O 8 0.00019 2.52202 288. RY*( 6) O 8 0.00015 2.41644 289. RY*( 7) O 8 0.00011 3.38085 290. RY*( 8) O 8 0.00007 3.09330 291. RY*( 9) O 8 0.00004 3.40078 292. RY*( 10) O 8 0.00003 3.33796 293. RY*( 11) O 8 0.00002 3.70979 294. RY*( 12) O 8 0.00000 41.81523 295. RY*( 13) O 8 0.00000 6.54405 296. RY*( 14) O 8 0.00001 3.30069 297. RY*( 15) O 8 0.00000 6.18653 298. RY*( 16) O 8 0.00001 2.83044 299. RY*( 17) O 8 0.00000 6.02413 300. RY*( 18) O 8 0.00000 6.46054 301. RY*( 19) O 8 0.00000 6.42848 302. RY*( 20) O 8 0.00000 5.19195 303. RY*( 21) O 8 0.00000 5.31279 304. RY*( 22) O 8 0.00000 5.28724 305. RY*( 23) O 8 0.00000 5.13342 306. RY*( 24) O 8 0.00000 5.24522 307. RY*( 25) O 8 0.00000 5.35997 308. RY*( 26) O 8 0.00000 5.09484 ------------------------------- Total Lewis 9.15463 ( 99.8973%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00941 ( 0.1027%) ------------------------------- Total unit 2 9.16404 (100.0000%) Charge unit 2 -1.16404 Molecular unit 3 (C12H11Si) 19. BD ( 1)Si 9 - C 13 1.95677 -0.56922 910(v),908(v),446(v),420(v) 897(g),926(v),907(g),98(g) 898(g),905(g),909(v),896(g) 912(v),879(r),283(r),881(r) 285(r),286(r),284(r),287(r) 99(r) 20. BD ( 1)Si 9 - C 38 1.95898 -0.57067 929(v),927(v),739(v),713(v) 896(g),905(v),924(g),898(g) 98(g),926(g),897(g),928(v) 931(v),285(r),283(r),881(r) 284(r),286(r),99(r),289(r) 880(r) 21. BD ( 1)Si 9 - H 49 1.96887 -0.46245 896(g),907(v),897(g),395(v) 688(v),284(r),925(v),283(r) 98(g),325(g),316(g),328(g) 317(g),324(g),326(g),318(g) 311(g),310(g),924(v),312(g) 880(r),879(r),99(r),286(r) 285(r),102(r),878(r),129(r) 289(r) 28. BD ( 1) C 13 - C 14 1.97884 -0.77858 912(v),915(v),907(g),908(g) 446(v),896(g),472(v),909(g) 448(v),473(v) 29. BD ( 2) C 13 - C 14 1.67203 -0.29123 911(v),914(v),98(v),474(v) 897(v),449(v),184(r),884(r) 186(r) 30. BD ( 1) C 13 - C 15 1.97765 -0.77649 909(v),917(v),905(g),910(g) 896(g),420(v),498(v),499(v) 912(g),423(v),129(r) 31. BD ( 1) C 14 - C 16 1.98295 -0.78220 896(v),918(v),905(g),913(g) 394(v),525(v),524(v),915(g) 909(g) 32. BD ( 1) C 14 - H 19 1.97729 -0.58131 907(v),913(v),394(v),472(v) 398(v),905(g),915(v),560(r) 550(g) 33. BD ( 1) C 15 - C 17 1.98269 -0.78362 896(v),918(v),907(g),916(g) 394(v),524(v),525(v),917(g) 912(g) 34. BD ( 2) C 15 - C 17 1.65259 -0.28767 914(v),906(v),526(v),884(r) 35. BD ( 1) C 15 - H 20 1.97847 -0.58022 905(v),916(v),394(v),498(v) 917(v),879(r),886(r),284(r) 884(r) 36. BD ( 1) C 16 - C 18 1.98326 -0.78407 909(v),917(v),908(g),916(g) 499(v),421(v),498(v),420(v) 915(g),918(g) 37. BD ( 2) C 16 - C 18 1.65996 -0.29103 906(v),911(v),500(v),893(r) 38. BD ( 1) C 16 - H 21 1.97737 -0.58520 905(v),916(v),420(v),524(v) 909(v) 39. BD ( 1) C 17 - C 18 1.98292 -0.78133 912(v),915(v),910(g),913(g) 447(v),446(v),472(v),473(v) 918(g),917(g) 40. BD ( 1) C 17 - H 22 1.97668 -0.58211 907(v),913(v),446(v),524(v) 565(g),525(v),450(v),570(r) 918(v),912(v) 41. BD ( 1) C 18 - H 23 1.97792 -0.58708 910(v),908(v),498(v),472(v) 915(v),917(v) 47. BD ( 1) C 38 - C 39 1.97814 -0.77927 931(v),934(v),926(g),927(g) 739(v),897(g),765(v),766(v) 928(g),98(v),740(v) 48. BD ( 2) C 38 - C 39 1.66459 -0.29138 930(v),933(v),898(v),98(v) 767(v),742(v),896(v) 49. BD ( 1) C 38 - C 40 1.97840 -0.77895 928(v),936(v),924(g),929(g) 713(v),897(g),796(v),797(v) 931(g) 50. BD ( 1) C 39 - C 41 1.98314 -0.78383 897(v),937(v),924(g),932(g) 687(v),827(v),828(v),934(g) 928(g) 51. BD ( 1) C 39 - H 42 1.97905 -0.58372 926(v),932(v),687(v),765(v) 924(g),934(v) 52. BD ( 1) C 40 - C 43 1.98304 -0.78536 897(v),937(v),926(g),935(g) 687(v),827(v),828(v),690(v) 936(g),931(g) 53. BD ( 2) C 40 - C 43 1.65900 -0.29162 933(v),925(v),829(v) 54. BD ( 1) C 40 - H 44 1.97922 -0.58501 924(v),935(v),687(v),796(v) 926(g),936(v) 55. BD ( 1) C 41 - C 45 1.98354 -0.78502 928(v),936(v),927(g),935(g) 714(v),797(v),713(v),796(v) 934(g),937(g) 56. BD ( 2) C 41 - C 45 1.65760 -0.29237 925(v),930(v),798(v),718(v) 57. BD ( 1) C 41 - H 46 1.97767 -0.58602 924(v),935(v),713(v),827(v) 853(g),863(r),928(v) 58. BD ( 1) C 43 - C 45 1.98339 -0.78425 931(v),934(v),929(g),932(g) 766(v),739(v),740(v),765(v) 936(g),937(g) 59. BD ( 1) C 43 - H 47 1.97765 -0.58660 926(v),932(v),739(v),827(v) 858(g),863(r),931(v) 60. BD ( 1) C 45 - H 48 1.97824 -0.58872 927(v),929(v),765(v),796(v) 934(v) 73. CR ( 1)Si 9 2.00000 -66.11121 98(g) 74. CR ( 2)Si 9 1.99802 -6.32637 98(g),907(v),924(v),926(v) 905(v),394(v),879(r),881(r) 880(r),99(r),878(r),102(r) 75. CR ( 3)Si 9 1.99971 -3.85310 76. CR ( 4)Si 9 1.99959 -3.85319 98(g) 77. CR ( 5)Si 9 1.99975 -3.85390 80. CR ( 1) C 13 1.99914 -10.36507 421(v),447(v),910(v),908(v) 423(v) 81. CR ( 1) C 14 1.99921 -10.37991 473(v),896(v),475(v),395(v) 397(v),907(v),913(v) 82. CR ( 1) C 15 1.99918 -10.37817 499(v),397(v),896(v),916(v) 905(v),556(v) 83. CR ( 1) C 16 1.99922 -10.37712 421(v),525(v),905(v),528(v) 424(v),916(v) 84. CR ( 1) C 17 1.99922 -10.37660 525(v),447(v),907(v),527(v) 913(v),450(v) 85. CR ( 1) C 18 1.99922 -10.38027 499(v),473(v),910(v),908(v) 571(v) 88. CR ( 1) C 38 1.99912 -10.36650 740(v),714(v),929(v),927(v) 89. CR ( 1) C 39 1.99919 -10.37984 766(v),897(v),690(v),688(v) 926(v),792(v),932(v) 90. CR ( 1) C 40 1.99919 -10.38031 797(v),690(v),897(v),924(v) 935(v),823(v) 91. CR ( 1) C 41 1.99922 -10.37850 714(v),828(v),924(v),935(v) 854(v) 92. CR ( 1) C 43 1.99922 -10.37880 828(v),926(v),740(v),831(v) 932(v),743(v),859(v) 93. CR ( 1) C 45 1.99923 -10.38083 766(v),797(v),927(v),929(v) 864(v) 98. LP*( 1)Si 9 0.30945 0.10737 906(v),880(r),311(g),310(g) 925(v),879(r),313(g),881(r) 924(v),283(r),878(r),926(v) 99(r),309(g),896(g),288(r) 900(r),103(r),343(r),287(r) 286(r),289(r),104(r),345(r) 309. RY*( 1)Si 9 0.00791 1.41243 310. RY*( 2)Si 9 0.00611 1.41407 311. RY*( 3)Si 9 0.00500 1.45629 312. RY*( 4)Si 9 0.00250 1.67767 313. RY*( 5)Si 9 0.00187 1.73345 314. RY*( 6)Si 9 0.00153 1.07184 315. RY*( 7)Si 9 0.00115 1.67626 316. RY*( 8)Si 9 0.00067 1.96525 317. RY*( 9)Si 9 0.00063 1.79561 318. RY*( 10)Si 9 0.00056 1.28666 319. RY*( 11)Si 9 0.00038 1.11834 320. RY*( 12)Si 9 0.00033 1.33981 321. RY*( 13)Si 9 0.00025 1.17895 322. RY*( 14)Si 9 0.00019 1.44097 323. RY*( 15)Si 9 0.00016 1.68048 324. RY*( 16)Si 9 0.00012 2.98292 325. RY*( 17)Si 9 0.00012 2.63930 326. RY*( 18)Si 9 0.00007 2.45416 327. RY*( 19)Si 9 0.00006 1.98198 328. RY*( 20)Si 9 0.00004 2.52317 329. RY*( 21)Si 9 0.00004 2.23202 330. RY*( 22)Si 9 0.00002 2.33703 331. RY*( 23)Si 9 0.00001 1.96293 332. RY*( 24)Si 9 0.00002 1.83593 333. RY*( 25)Si 9 0.00001 2.02763 334. RY*( 26)Si 9 0.00000 5.69268 335. RY*( 27)Si 9 0.00000 5.80165 336. RY*( 28)Si 9 0.00000 6.15314 394. RY*( 1) C 13 0.00703 1.66100 395. RY*( 2) C 13 0.00359 1.30358 396. RY*( 3) C 13 0.00169 1.14487 397. RY*( 4) C 13 0.00155 1.15877 398. RY*( 5) C 13 0.00124 1.64304 399. RY*( 6) C 13 0.00087 2.07792 400. RY*( 7) C 13 0.00055 2.30463 401. RY*( 8) C 13 0.00051 1.50611 402. RY*( 9) C 13 0.00038 3.10081 403. RY*( 10) C 13 0.00033 1.60474 404. RY*( 11) C 13 0.00023 2.13794 405. RY*( 12) C 13 0.00014 2.50848 406. RY*( 13) C 13 0.00010 2.41821 407. RY*( 14) C 13 0.00009 2.21589 408. RY*( 15) C 13 0.00007 3.00369 409. RY*( 16) C 13 0.00003 3.58147 410. RY*( 17) C 13 0.00004 3.04024 411. RY*( 18) C 13 0.00002 2.89284 412. RY*( 19) C 13 0.00000 20.97492 413. RY*( 20) C 13 0.00001 3.54932 414. RY*( 21) C 13 0.00001 3.73712 415. RY*( 22) C 13 0.00001 3.69192 416. RY*( 23) C 13 0.00000 3.45306 417. RY*( 24) C 13 0.00001 3.82479 418. RY*( 25) C 13 0.00000 3.20318 419. RY*( 26) C 13 0.00000 3.28349 420. RY*( 1) C 14 0.00687 1.52203 421. RY*( 2) C 14 0.00194 1.44471 422. RY*( 3) C 14 0.00139 0.82825 423. RY*( 4) C 14 0.00099 1.77845 424. RY*( 5) C 14 0.00080 1.57562 425. RY*( 6) C 14 0.00033 2.94103 426. RY*( 7) C 14 0.00017 2.17310 427. RY*( 8) C 14 0.00014 1.67772 428. RY*( 9) C 14 0.00010 1.86920 429. RY*( 10) C 14 0.00006 2.75297 430. RY*( 11) C 14 0.00005 2.05439 431. RY*( 12) C 14 0.00005 2.27409 432. RY*( 13) C 14 0.00004 1.94843 433. RY*( 14) C 14 0.00002 2.67947 434. RY*( 15) C 14 0.00003 2.53246 435. RY*( 16) C 14 0.00001 2.26247 436. RY*( 17) C 14 0.00000 21.27772 437. RY*( 18) C 14 0.00001 2.84536 438. RY*( 19) C 14 0.00001 3.36817 439. RY*( 20) C 14 0.00000 3.24752 440. RY*( 21) C 14 0.00001 3.44669 441. RY*( 22) C 14 0.00001 3.43268 442. RY*( 23) C 14 0.00000 3.36124 443. RY*( 24) C 14 0.00000 3.15574 444. RY*( 25) C 14 0.00000 3.51281 445. RY*( 26) C 14 0.00000 3.54004 446. RY*( 1) C 15 0.00727 1.57775 447. RY*( 2) C 15 0.00218 1.36487 448. RY*( 3) C 15 0.00166 1.31989 449. RY*( 4) C 15 0.00126 1.37271 450. RY*( 5) C 15 0.00107 1.49874 451. RY*( 6) C 15 0.00055 2.00647 452. RY*( 7) C 15 0.00036 2.61862 453. RY*( 8) C 15 0.00035 1.75540 454. RY*( 9) C 15 0.00020 1.65795 455. RY*( 10) C 15 0.00015 2.56624 456. RY*( 11) C 15 0.00012 1.85143 457. RY*( 12) C 15 0.00008 2.09695 458. RY*( 13) C 15 0.00006 2.53110 459. RY*( 14) C 15 0.00004 2.78356 460. RY*( 15) C 15 0.00003 1.68700 461. RY*( 16) C 15 0.00003 3.05643 462. RY*( 17) C 15 0.00000 21.07843 463. RY*( 18) C 15 0.00000 3.10813 464. RY*( 19) C 15 0.00001 3.57156 465. RY*( 20) C 15 0.00001 3.70656 466. RY*( 21) C 15 0.00001 3.53922 467. RY*( 22) C 15 0.00001 3.47035 468. RY*( 23) C 15 0.00000 3.27536 469. RY*( 24) C 15 0.00001 3.44117 470. RY*( 25) C 15 0.00000 3.57712 471. RY*( 26) C 15 0.00000 3.48264 472. RY*( 1) C 16 0.00531 1.60397 473. RY*( 2) C 16 0.00199 1.65676 474. RY*( 3) C 16 0.00131 0.55056 475. RY*( 4) C 16 0.00098 1.51417 476. RY*( 5) C 16 0.00074 1.42787 477. RY*( 6) C 16 0.00031 3.23164 478. RY*( 7) C 16 0.00021 1.73962 479. RY*( 8) C 16 0.00015 2.09246 480. RY*( 9) C 16 0.00008 1.77834 481. RY*( 10) C 16 0.00005 1.91763 482. RY*( 11) C 16 0.00003 3.16192 483. RY*( 12) C 16 0.00003 3.10178 484. RY*( 13) C 16 0.00001 1.57913 485. RY*( 14) C 16 0.00001 2.31616 486. RY*( 15) C 16 0.00000 2.89721 487. RY*( 16) C 16 0.00001 1.94894 488. RY*( 17) C 16 0.00000 21.13548 489. RY*( 18) C 16 0.00000 3.22937 490. RY*( 19) C 16 0.00001 1.99095 491. RY*( 20) C 16 0.00000 3.35151 492. RY*( 21) C 16 0.00000 3.43496 493. RY*( 22) C 16 0.00000 3.40902 494. RY*( 23) C 16 0.00000 3.32685 495. RY*( 24) C 16 0.00000 3.55388 496. RY*( 25) C 16 0.00000 3.42149 497. RY*( 26) C 16 0.00000 3.45656 498. RY*( 1) C 17 0.00566 1.53353 499. RY*( 2) C 17 0.00189 1.45658 500. RY*( 3) C 17 0.00136 0.67425 501. RY*( 4) C 17 0.00105 1.53550 502. RY*( 5) C 17 0.00061 1.81988 503. RY*( 6) C 17 0.00029 2.94607 504. RY*( 7) C 17 0.00021 1.87624 505. RY*( 8) C 17 0.00019 1.76526 506. RY*( 9) C 17 0.00015 2.02797 507. RY*( 10) C 17 0.00006 2.45836 508. RY*( 11) C 17 0.00007 1.89960 509. RY*( 12) C 17 0.00005 2.32889 510. RY*( 13) C 17 0.00004 2.13654 511. RY*( 14) C 17 0.00002 3.36226 512. RY*( 15) C 17 0.00000 3.09667 513. RY*( 16) C 17 0.00001 1.18206 514. RY*( 17) C 17 0.00000 3.42158 515. RY*( 18) C 17 0.00001 1.77507 516. RY*( 19) C 17 0.00000 21.18695 517. RY*( 20) C 17 0.00001 3.62412 518. RY*( 21) C 17 0.00000 3.54658 519. RY*( 22) C 17 0.00000 3.52221 520. RY*( 23) C 17 0.00000 3.41466 521. RY*( 24) C 17 0.00000 3.68727 522. RY*( 25) C 17 0.00000 3.57637 523. RY*( 26) C 17 0.00000 3.57354 524. RY*( 1) C 18 0.00540 1.58433 525. RY*( 2) C 18 0.00226 1.75968 526. RY*( 3) C 18 0.00117 0.58357 527. RY*( 4) C 18 0.00087 1.43432 528. RY*( 5) C 18 0.00080 1.36692 529. RY*( 6) C 18 0.00032 3.23925 530. RY*( 7) C 18 0.00020 1.86855 531. RY*( 8) C 18 0.00017 1.96974 532. RY*( 9) C 18 0.00014 2.59791 533. RY*( 10) C 18 0.00006 2.11713 534. RY*( 11) C 18 0.00004 2.17775 535. RY*( 12) C 18 0.00003 1.66953 536. RY*( 13) C 18 0.00003 3.67885 537. RY*( 14) C 18 0.00000 1.17079 538. RY*( 15) C 18 0.00001 2.88993 539. RY*( 16) C 18 0.00001 1.80801 540. RY*( 17) C 18 0.00000 3.05643 541. RY*( 18) C 18 0.00000 21.18327 542. RY*( 19) C 18 0.00000 3.09831 543. RY*( 20) C 18 0.00001 3.22323 544. RY*( 21) C 18 0.00000 3.47308 545. RY*( 22) C 18 0.00000 3.31653 546. RY*( 23) C 18 0.00000 3.42060 547. RY*( 24) C 18 0.00000 3.64750 548. RY*( 25) C 18 0.00000 3.34257 549. RY*( 26) C 18 0.00000 3.21869 550. RY*( 1) H 19 0.00051 1.12546 551. RY*( 2) H 19 0.00022 1.71221 552. RY*( 3) H 19 0.00008 2.26890 553. RY*( 4) H 19 0.00006 2.70853 554. RY*( 5) H 19 0.00002 3.07955 555. RY*( 1) H 20 0.00130 0.81510 556. RY*( 2) H 20 0.00035 2.30033 557. RY*( 3) H 20 0.00011 2.22638 558. RY*( 4) H 20 0.00005 2.85513 559. RY*( 5) H 20 0.00003 3.08321 560. RY*( 1) H 21 0.00033 1.13427 561. RY*( 2) H 21 0.00020 1.62318 562. RY*( 3) H 21 0.00009 2.73004 563. RY*( 4) H 21 0.00007 2.19006 564. RY*( 5) H 21 0.00002 3.09176 565. RY*( 1) H 22 0.00041 1.15546 566. RY*( 2) H 22 0.00018 1.66587 567. RY*( 3) H 22 0.00009 2.46683 568. RY*( 4) H 22 0.00008 2.50998 569. RY*( 5) H 22 0.00002 3.09563 570. RY*( 1) H 23 0.00030 1.02168 571. RY*( 2) H 23 0.00020 1.70350 572. RY*( 3) H 23 0.00007 2.18822 573. RY*( 4) H 23 0.00005 2.78173 574. RY*( 5) H 23 0.00002 3.08971 687. RY*( 1) C 38 0.00629 1.57405 688. RY*( 2) C 38 0.00342 1.43721 689. RY*( 3) C 38 0.00216 1.03974 690. RY*( 4) C 38 0.00149 1.17361 691. RY*( 5) C 38 0.00111 1.58935 692. RY*( 6) C 38 0.00062 1.66073 693. RY*( 7) C 38 0.00049 2.55665 694. RY*( 8) C 38 0.00035 2.51957 695. RY*( 9) C 38 0.00026 2.91490 696. RY*( 10) C 38 0.00021 1.69667 697. RY*( 11) C 38 0.00013 1.90955 698. RY*( 12) C 38 0.00009 1.86359 699. RY*( 13) C 38 0.00009 2.73010 700. RY*( 14) C 38 0.00006 3.17942 701. RY*( 15) C 38 0.00005 1.85779 702. RY*( 16) C 38 0.00003 3.82854 703. RY*( 17) C 38 0.00001 3.59288 704. RY*( 18) C 38 0.00001 2.26960 705. RY*( 19) C 38 0.00000 19.70343 706. RY*( 20) C 38 0.00001 3.58771 707. RY*( 21) C 38 0.00000 3.16151 708. RY*( 22) C 38 0.00000 3.47663 709. RY*( 23) C 38 0.00001 3.51466 710. RY*( 24) C 38 0.00001 3.77036 711. RY*( 25) C 38 0.00000 3.70338 712. RY*( 26) C 38 0.00001 3.37181 713. RY*( 1) C 39 0.00643 1.61206 714. RY*( 2) C 39 0.00194 1.44994 715. RY*( 3) C 39 0.00132 1.25828 716. RY*( 4) C 39 0.00128 1.12552 717. RY*( 5) C 39 0.00084 1.61752 718. RY*( 6) C 39 0.00034 3.00553 719. RY*( 7) C 39 0.00017 1.54389 720. RY*( 8) C 39 0.00016 2.36733 721. RY*( 9) C 39 0.00011 1.84519 722. RY*( 10) C 39 0.00008 2.37187 723. RY*( 11) C 39 0.00006 2.53277 724. RY*( 12) C 39 0.00004 1.89493 725. RY*( 13) C 39 0.00005 1.95132 726. RY*( 14) C 39 0.00002 1.61278 727. RY*( 15) C 39 0.00002 1.61528 728. RY*( 16) C 39 0.00002 2.99883 729. RY*( 17) C 39 0.00001 3.41387 730. RY*( 18) C 39 0.00000 3.16503 731. RY*( 19) C 39 0.00000 21.21269 732. RY*( 20) C 39 0.00000 3.38216 733. RY*( 21) C 39 0.00000 3.46958 734. RY*( 22) C 39 0.00000 3.43335 735. RY*( 23) C 39 0.00000 3.52400 736. RY*( 24) C 39 0.00001 3.24965 737. RY*( 25) C 39 0.00000 3.86591 738. RY*( 26) C 39 0.00001 3.49669 739. RY*( 1) C 40 0.00660 1.61057 740. RY*( 2) C 40 0.00193 1.49433 741. RY*( 3) C 40 0.00151 1.27922 742. RY*( 4) C 40 0.00134 0.98201 743. RY*( 5) C 40 0.00079 1.58823 744. RY*( 6) C 40 0.00036 3.06406 745. RY*( 7) C 40 0.00015 1.57740 746. RY*( 8) C 40 0.00016 2.22552 747. RY*( 9) C 40 0.00011 2.26639 748. RY*( 10) C 40 0.00008 2.77203 749. RY*( 11) C 40 0.00006 1.71646 750. RY*( 12) C 40 0.00005 2.53019 751. RY*( 13) C 40 0.00004 1.58105 752. RY*( 14) C 40 0.00002 2.61757 753. RY*( 15) C 40 0.00003 1.83308 754. RY*( 16) C 40 0.00000 3.52909 755. RY*( 17) C 40 0.00001 1.61279 756. RY*( 18) C 40 0.00000 20.86160 757. RY*( 19) C 40 0.00000 3.17850 758. RY*( 20) C 40 0.00000 3.54830 759. RY*( 21) C 40 0.00000 3.42656 760. RY*( 22) C 40 0.00000 3.29139 761. RY*( 23) C 40 0.00000 3.65360 762. RY*( 24) C 40 0.00001 3.29411 763. RY*( 25) C 40 0.00000 3.85518 764. RY*( 26) C 40 0.00001 3.69020 765. RY*( 1) C 41 0.00523 1.55943 766. RY*( 2) C 41 0.00190 1.49739 767. RY*( 3) C 41 0.00119 0.58336 768. RY*( 4) C 41 0.00094 1.30201 769. RY*( 5) C 41 0.00051 1.76977 770. RY*( 6) C 41 0.00031 3.24544 771. RY*( 7) C 41 0.00015 2.09212 772. RY*( 8) C 41 0.00012 1.93490 773. RY*( 9) C 41 0.00006 3.12523 774. RY*( 10) C 41 0.00005 2.05981 775. RY*( 11) C 41 0.00005 1.54656 776. RY*( 12) C 41 0.00003 2.85138 777. RY*( 13) C 41 0.00001 1.61385 778. RY*( 14) C 41 0.00000 1.52015 779. RY*( 15) C 41 0.00000 2.93270 780. RY*( 16) C 41 0.00000 20.88084 781. RY*( 17) C 41 0.00000 2.76731 782. RY*( 18) C 41 0.00001 1.79279 783. RY*( 19) C 41 0.00000 2.96100 784. RY*( 20) C 41 0.00000 3.45107 785. RY*( 21) C 41 0.00000 3.45120 786. RY*( 22) C 41 0.00000 3.35749 787. RY*( 23) C 41 0.00000 3.62869 788. RY*( 24) C 41 0.00000 3.51402 789. RY*( 25) C 41 0.00000 3.77512 790. RY*( 26) C 41 0.00001 3.30807 791. RY*( 1) H 42 0.00083 0.78064 792. RY*( 2) H 42 0.00025 2.26716 793. RY*( 3) H 42 0.00008 2.20435 794. RY*( 4) H 42 0.00006 2.80782 795. RY*( 5) H 42 0.00003 3.10060 796. RY*( 1) C 43 0.00520 1.55886 797. RY*( 2) C 43 0.00191 1.49152 798. RY*( 3) C 43 0.00122 0.60218 799. RY*( 4) C 43 0.00092 1.25277 800. RY*( 5) C 43 0.00051 1.74935 801. RY*( 6) C 43 0.00030 3.23114 802. RY*( 7) C 43 0.00016 2.05889 803. RY*( 8) C 43 0.00013 1.88470 804. RY*( 9) C 43 0.00006 3.23399 805. RY*( 10) C 43 0.00004 1.76743 806. RY*( 11) C 43 0.00005 2.10277 807. RY*( 12) C 43 0.00003 1.29094 808. RY*( 13) C 43 0.00002 2.79625 809. RY*( 14) C 43 0.00000 1.41430 810. RY*( 15) C 43 0.00000 2.87355 811. RY*( 16) C 43 0.00000 20.97418 812. RY*( 17) C 43 0.00000 3.16200 813. RY*( 18) C 43 0.00000 1.37649 814. RY*( 19) C 43 0.00000 3.41677 815. RY*( 20) C 43 0.00000 3.45742 816. RY*( 21) C 43 0.00000 3.42930 817. RY*( 22) C 43 0.00000 3.37542 818. RY*( 23) C 43 0.00000 3.58176 819. RY*( 24) C 43 0.00000 3.46019 820. RY*( 25) C 43 0.00000 3.79223 821. RY*( 26) C 43 0.00001 3.18459 822. RY*( 1) H 44 0.00141 0.78640 823. RY*( 2) H 44 0.00028 2.26611 824. RY*( 3) H 44 0.00008 2.21552 825. RY*( 4) H 44 0.00006 2.79099 826. RY*( 5) H 44 0.00003 3.10813 827. RY*( 1) C 45 0.00532 1.59013 828. RY*( 2) C 45 0.00223 1.72592 829. RY*( 3) C 45 0.00118 0.58542 830. RY*( 4) C 45 0.00083 1.20967 831. RY*( 5) C 45 0.00075 1.43312 832. RY*( 6) C 45 0.00034 3.28982 833. RY*( 7) C 45 0.00014 1.86330 834. RY*( 8) C 45 0.00013 2.78174 835. RY*( 9) C 45 0.00006 1.84105 836. RY*( 10) C 45 0.00004 1.90638 837. RY*( 11) C 45 0.00003 2.75203 838. RY*( 12) C 45 0.00000 1.53020 839. RY*( 13) C 45 0.00001 3.27811 840. RY*( 14) C 45 0.00000 1.13321 841. RY*( 15) C 45 0.00001 1.78666 842. RY*( 16) C 45 0.00000 21.38497 843. RY*( 17) C 45 0.00000 3.05714 844. RY*( 18) C 45 0.00000 1.32147 845. RY*( 19) C 45 0.00000 3.08678 846. RY*( 20) C 45 0.00000 3.41815 847. RY*( 21) C 45 0.00000 3.25882 848. RY*( 22) C 45 0.00000 3.49498 849. RY*( 23) C 45 0.00000 3.61847 850. RY*( 24) C 45 0.00000 3.67161 851. RY*( 25) C 45 0.00000 3.77433 852. RY*( 26) C 45 0.00000 3.50239 853. RY*( 1) H 46 0.00037 1.06050 854. RY*( 2) H 46 0.00019 1.73116 855. RY*( 3) H 46 0.00007 2.65144 856. RY*( 4) H 46 0.00007 2.29451 857. RY*( 5) H 46 0.00002 3.08656 858. RY*( 1) H 47 0.00037 1.07146 859. RY*( 2) H 47 0.00019 1.73401 860. RY*( 3) H 47 0.00007 2.57170 861. RY*( 4) H 47 0.00007 2.36214 862. RY*( 5) H 47 0.00002 3.08455 863. RY*( 1) H 48 0.00031 0.96497 864. RY*( 2) H 48 0.00020 1.75438 865. RY*( 3) H 48 0.00006 2.18194 866. RY*( 4) H 48 0.00005 2.78191 867. RY*( 5) H 48 0.00002 3.09362 868. RY*( 1) H 49 0.00155 0.89307 869. RY*( 2) H 49 0.00016 2.07533 870. RY*( 3) H 49 0.00011 2.50147 871. RY*( 4) H 49 0.00005 2.00868 872. RY*( 5) H 49 0.00004 2.15550 896. BD*( 1)Si 9 - C 13 0.05130 0.28709 897. BD*( 1)Si 9 - C 38 0.05422 0.28544 898. BD*( 1)Si 9 - H 49 0.03270 0.32006 905. BD*( 1) C 13 - C 14 0.02175 0.59554 906. BD*( 2) C 13 - C 14 0.35328 0.05785 914(v),911(v),98(v),925(r) 884(r),422(g),886(r),474(v) 893(r) 907. BD*( 1) C 13 - C 15 0.02368 0.59403 908. BD*( 1) C 14 - C 16 0.01786 0.60554 909. BD*( 1) C 14 - H 19 0.01595 0.48133 910. BD*( 1) C 15 - C 17 0.01863 0.61254 911. BD*( 2) C 15 - C 17 0.30512 0.06603 914(v),906(v),500(g),884(r) 886(r),893(r) 912. BD*( 1) C 15 - H 20 0.01637 0.48958 913. BD*( 1) C 16 - C 18 0.01530 0.60593 914. BD*( 2) C 16 - C 18 0.32232 0.05929 906(v),911(v),526(g),474(g) 884(r),886(r) 915. BD*( 1) C 16 - H 21 0.01354 0.47909 916. BD*( 1) C 17 - C 18 0.01560 0.60399 917. BD*( 1) C 17 - H 22 0.01372 0.48137 918. BD*( 1) C 18 - H 23 0.01302 0.48072 924. BD*( 1) C 38 - C 39 0.02161 0.59590 925. BD*( 2) C 38 - C 39 0.35092 0.05824 933(v),930(v),906(r),98(v) 898(v),716(g),896(v),715(g) 884(r),879(r) 926. BD*( 1) C 38 - C 40 0.02171 0.59380 927. BD*( 1) C 39 - C 41 0.01772 0.60609 928. BD*( 1) C 39 - H 42 0.01581 0.47973 929. BD*( 1) C 40 - C 43 0.01764 0.60792 930. BD*( 2) C 40 - C 43 0.31709 0.06006 925(v),933(v),798(g),742(g) 884(r) 931. BD*( 1) C 40 - H 44 0.01624 0.47712 932. BD*( 1) C 41 - C 45 0.01520 0.60341 933. BD*( 2) C 41 - C 45 0.32516 0.05751 925(v),930(v),829(g),767(g) 934. BD*( 1) C 41 - H 46 0.01335 0.47776 935. BD*( 1) C 43 - C 45 0.01529 0.60176 936. BD*( 1) C 43 - H 47 0.01343 0.47711 937. BD*( 1) C 45 - H 48 0.01285 0.47836 ------------------------------- Total Lewis 93.39532 ( 96.9015%) Valence non-Lewis 2.78785 ( 2.8925%) Rydberg non-Lewis 0.19853 ( 0.2060%) ------------------------------- Total unit 3 96.38170 (100.0000%) Charge unit 3 0.61830 Sorting of NBOs: 61 73 72 79 93 66 90 85 71 81 Sorting of NBOs: 89 69 67 70 68 92 91 82 87 83 Sorting of NBOs: 84 86 88 80 78 62 74 63 64 65 Sorting of NBOs: 77 76 75 5 6 52 55 8 58 36 Sorting of NBOs: 15 50 33 13 11 31 39 47 49 28 Sorting of NBOs: 30 97 27 96 22 42 1 60 18 41 Sorting of NBOs: 59 14 10 57 4 38 54 17 12 51 Sorting of NBOs: 40 32 35 26 20 19 25 46 24 43 Sorting of NBOs: 45 44 23 3 94 21 2 95 7 56 Sorting of NBOs: 9 53 48 29 37 16 34 933 906 925 Sorting of NBOs: 884 893 914 886 930 911 98 880 881 878 Sorting of NBOs: 879 897 896 898 919 904 899 902 922 921 Sorting of NBOs: 903 900 923 920 901 887 936 931 934 891 Sorting of NBOs: 937 915 928 894 895 918 889 909 917 912 Sorting of NBOs: 474 259 767 207 526 829 883 926 907 905 Sorting of NBOs: 924 882 890 935 798 932 916 892 908 913 Sorting of NBOs: 927 888 929 885 910 233 500 642 647 791 Sorting of NBOs: 822 155 555 422 182 868 285 863 337 128 Sorting of NBOs: 742 345 570 689 853 130 858 314 637 106 Sorting of NBOs: 102 652 319 374 346 550 716 840 560 677 Sorting of NBOs: 396 101 662 565 682 397 103 181 537 690 Sorting of NBOs: 321 513 873 830 99 580 657 129 286 799 Sorting of NBOs: 715 105 741 318 807 371 768 395 667 448 Sorting of NBOs: 844 261 208 369 154 585 320 575 343 447 Sorting of NBOs: 349 528 449 813 272 672 344 283 614 368 Sorting of NBOs: 309 310 809 626 100 476 611 831 527 688 Sorting of NBOs: 234 628 322 421 137 260 714 311 499 232 Sorting of NBOs: 127 797 740 766 450 370 401 475 206 104 Sorting of NBOs: 157 778 420 838 241 498 372 501 108 240 Sorting of NBOs: 592 719 775 659 231 588 796 765 205 193 Sorting of NBOs: 687 424 745 446 484 751 524 743 691 257 Sorting of NBOs: 827 132 179 472 403 739 713 726 755 160 Sorting of NBOs: 777 727 576 717 153 561 180 673 161 347 Sorting of NBOs: 398 274 683 638 473 454 692 394 678 134 Sorting of NBOs: 566 535 379 244 315 312 427 323 183 460 Sorting of NBOs: 664 696 571 612 551 342 265 348 749 263 Sorting of NBOs: 373 828 854 313 859 478 187 800 215 864 Sorting of NBOs: 453 350 525 505 805 769 237 515 668 258 Sorting of NBOs: 480 423 159 653 841 782 875 317 594 235 Sorting of NBOs: 539 601 581 502 110 375 209 753 586 138 Sorting of NBOs: 332 353 835 189 721 615 589 456 701 238 Sorting of NBOs: 833 698 213 530 428 211 587 156 504 803 Sorting of NBOs: 163 621 239 724 508 613 836 697 481 212 Sorting of NBOs: 772 268 432 487 725 593 382 331 316 531 Sorting of NBOs: 618 113 188 327 490 381 451 871 599 355 Sorting of NBOs: 619 218 333 506 184 430 669 802 774 623 Sorting of NBOs: 111 377 598 869 399 192 771 479 457 806 Sorting of NBOs: 109 164 533 622 338 510 404 590 267 217 Sorting of NBOs: 339 872 595 665 220 426 534 616 245 865 Sorting of NBOs: 351 572 639 563 168 617 340 131 269 793 Sorting of NBOs: 644 112 824 407 376 746 557 649 329 191 Sorting of NBOs: 648 284 876 266 582 655 186 435 823 747 Sorting of NBOs: 162 792 552 704 431 674 643 133 577 583 Sorting of NBOs: 856 556 874 400 660 485 620 685 509 578 Sorting of NBOs: 330 378 861 720 596 680 722 675 107 185 Sorting of NBOs: 114 288 654 406 670 326 507 567 658 663 Sorting of NBOs: 870 243 405 380 568 354 694 287 328 591 Sorting of NBOs: 597 750 458 434 723 693 455 860 190 679 Sorting of NBOs: 121 532 752 452 117 325 123 684 352 855 Sorting of NBOs: 136 165 433 553 627 139 562 699 167 837 Sorting of NBOs: 429 781 214 748 603 573 834 866 140 459 Sorting of NBOs: 640 825 143 808 356 794 249 645 584 158 Sorting of NBOs: 298 650 437 776 558 676 810 223 538 411 Sorting of NBOs: 273 486 270 579 695 671 120 779 656 877 Sorting of NBOs: 425 341 503 783 219 264 324 236 666 728 Sorting of NBOs: 357 600 408 718 661 226 410 174 540 461 Sorting of NBOs: 843 135 744 225 681 554 625 142 641 559 Sorting of NBOs: 646 862 857 845 574 564 290 867 569 512 Sorting of NBOs: 686 542 795 402 483 826 463 651 385 384 Sorting of NBOs: 773 386 389 210 141 247 169 443 271 707 Sorting of NBOs: 482 812 216 730 115 362 757 700 196 821 Sorting of NBOs: 418 549 543 489 801 477 360 804 529 262 Sorting of NBOs: 770 439 736 281 365 847 151 393 468 839 Sorting of NBOs: 419 832 760 762 224 296 790 606 629 229 Sorting of NBOs: 545 494 391 253 176 292 175 548 491 390 Sorting of NBOs: 786 442 358 511 203 438 636 712 817 177 Sorting of NBOs: 289 122 732 630 255 279 367 248 364 291 Sorting of NBOs: 227 605 610 200 493 152 729 520 814 388 Sorting of NBOs: 846 149 282 242 546 496 514 201 759 816 Sorting of NBOs: 441 734 492 361 469 172 440 633 631 784 Sorting of NBOs: 785 416 497 815 819 252 733 467 634 544 Sorting of NBOs: 708 471 848 738 230 852 170 444 788 222 Sorting of NBOs: 709 519 735 173 754 166 254 632 466 445 Sorting of NBOs: 518 758 413 178 148 278 495 199 387 251 Sorting of NBOs: 608 464 147 523 522 470 256 409 818 706 Sorting of NBOs: 607 228 703 250 202 604 849 276 144 197 Sorting of NBOs: 517 204 787 363 366 547 761 392 850 536 Sorting of NBOs: 277 635 521 609 764 415 711 465 293 118 Sorting of NBOs: 280 194 414 710 851 789 820 417 702 150 Sorting of NBOs: 763 737 146 198 116 308 305 302 306 304 Sorting of NBOs: 303 307 334 335 299 336 297 301 300 295 Sorting of NBOs: 124 125 126 119 705 195 171 145 602 221 Sorting of NBOs: 756 624 780 811 412 462 359 488 541 516 Sorting of NBOs: 731 246 383 436 275 842 294 Reordering of NBOs for storage: 61 73 72 79 93 66 90 85 71 81 Reordering of NBOs for storage: 89 69 67 70 68 92 91 82 87 83 Reordering of NBOs for storage: 84 86 88 80 78 62 74 63 64 65 Reordering of NBOs for storage: 77 76 75 5 6 52 55 8 58 36 Reordering of NBOs for storage: 15 50 33 13 11 31 39 47 49 28 Reordering of NBOs for storage: 30 97 27 96 22 42 1 60 18 41 Reordering of NBOs for storage: 59 14 10 57 4 38 54 17 12 51 Reordering of NBOs for storage: 40 32 35 26 20 19 25 46 24 43 Reordering of NBOs for storage: 45 44 23 3 94 21 2 95 7 56 Reordering of NBOs for storage: 9 53 48 29 37 16 34 933 906 925 Reordering of NBOs for storage: 884 893 914 886 930 911 98 880 881 878 Reordering of NBOs for storage: 879 897 896 898 919 904 899 902 922 921 Reordering of NBOs for storage: 903 900 923 920 901 887 936 931 934 891 Reordering of NBOs for storage: 937 915 928 894 895 918 889 909 917 912 Reordering of NBOs for storage: 883 926 907 905 924 882 890 935 932 916 Reordering of NBOs for storage: 892 908 913 927 888 929 885 910 474 259 Reordering of NBOs for storage: 767 207 526 829 798 233 500 642 647 791 Reordering of NBOs for storage: 822 155 555 422 182 868 285 863 337 128 Reordering of NBOs for storage: 742 345 570 689 853 130 858 314 637 106 Reordering of NBOs for storage: 102 652 319 374 346 550 716 840 560 677 Reordering of NBOs for storage: 396 101 662 565 682 397 103 181 537 690 Reordering of NBOs for storage: 321 513 873 830 99 580 657 129 286 799 Reordering of NBOs for storage: 715 105 741 318 807 371 768 395 667 448 Reordering of NBOs for storage: 844 261 208 369 154 585 320 575 343 447 Reordering of NBOs for storage: 349 528 449 813 272 672 344 283 614 368 Reordering of NBOs for storage: 309 310 809 626 100 476 611 831 527 688 Reordering of NBOs for storage: 234 628 322 421 137 260 714 311 499 232 Reordering of NBOs for storage: 127 797 740 766 450 370 401 475 206 104 Reordering of NBOs for storage: 157 778 420 838 241 498 372 501 108 240 Reordering of NBOs for storage: 592 719 775 659 231 588 796 765 205 193 Reordering of NBOs for storage: 687 424 745 446 484 751 524 743 691 257 Reordering of NBOs for storage: 827 132 179 472 403 739 713 726 755 160 Reordering of NBOs for storage: 777 727 576 717 153 561 180 673 161 347 Reordering of NBOs for storage: 398 274 683 638 473 454 692 394 678 134 Reordering of NBOs for storage: 566 535 379 244 315 312 427 323 183 460 Reordering of NBOs for storage: 664 696 571 612 551 342 265 348 749 263 Reordering of NBOs for storage: 373 828 854 313 859 478 187 800 215 864 Reordering of NBOs for storage: 453 350 525 505 805 769 237 515 668 258 Reordering of NBOs for storage: 480 423 159 653 841 782 875 317 594 235 Reordering of NBOs for storage: 539 601 581 502 110 375 209 753 586 138 Reordering of NBOs for storage: 332 353 835 189 721 615 589 456 701 238 Reordering of NBOs for storage: 833 698 213 530 428 211 587 156 504 803 Reordering of NBOs for storage: 163 621 239 724 508 613 836 697 481 212 Reordering of NBOs for storage: 772 268 432 487 725 593 382 331 316 531 Reordering of NBOs for storage: 618 113 188 327 490 381 451 871 599 355 Reordering of NBOs for storage: 619 218 333 506 184 430 669 802 774 623 Reordering of NBOs for storage: 111 377 598 869 399 192 771 479 457 806 Reordering of NBOs for storage: 109 164 533 622 338 510 404 590 267 217 Reordering of NBOs for storage: 339 872 595 665 220 426 534 616 245 865 Reordering of NBOs for storage: 351 572 639 563 168 617 340 131 269 793 Reordering of NBOs for storage: 644 112 824 407 376 746 557 649 329 191 Reordering of NBOs for storage: 648 284 876 266 582 655 186 435 823 747 Reordering of NBOs for storage: 162 792 552 704 431 674 643 133 577 583 Reordering of NBOs for storage: 856 556 874 400 660 485 620 685 509 578 Reordering of NBOs for storage: 330 378 861 720 596 680 722 675 107 185 Reordering of NBOs for storage: 114 288 654 406 670 326 507 567 658 663 Reordering of NBOs for storage: 870 243 405 380 568 354 694 287 328 591 Reordering of NBOs for storage: 597 750 458 434 723 693 455 860 190 679 Reordering of NBOs for storage: 121 532 752 452 117 325 123 684 352 855 Reordering of NBOs for storage: 136 165 433 553 627 139 562 699 167 837 Reordering of NBOs for storage: 429 781 214 748 603 573 834 866 140 459 Reordering of NBOs for storage: 640 825 143 808 356 794 249 645 584 158 Reordering of NBOs for storage: 298 650 437 776 558 676 810 223 538 411 Reordering of NBOs for storage: 273 486 270 579 695 671 120 779 656 877 Reordering of NBOs for storage: 425 341 503 783 219 264 324 236 666 728 Reordering of NBOs for storage: 357 600 408 718 661 226 410 174 540 461 Reordering of NBOs for storage: 843 135 744 225 681 554 625 142 641 559 Reordering of NBOs for storage: 646 862 857 845 574 564 290 867 569 512 Reordering of NBOs for storage: 686 542 795 402 483 826 463 651 385 384 Reordering of NBOs for storage: 773 386 389 210 141 247 169 443 271 707 Reordering of NBOs for storage: 482 812 216 730 115 362 757 700 196 821 Reordering of NBOs for storage: 418 549 543 489 801 477 360 804 529 262 Reordering of NBOs for storage: 770 439 736 281 365 847 151 393 468 839 Reordering of NBOs for storage: 419 832 760 762 224 296 790 606 629 229 Reordering of NBOs for storage: 545 494 391 253 176 292 175 548 491 390 Reordering of NBOs for storage: 786 442 358 511 203 438 636 712 817 177 Reordering of NBOs for storage: 289 122 732 630 255 279 367 248 364 291 Reordering of NBOs for storage: 227 605 610 200 493 152 729 520 814 388 Reordering of NBOs for storage: 846 149 282 242 546 496 514 201 759 816 Reordering of NBOs for storage: 441 734 492 361 469 172 440 633 631 784 Reordering of NBOs for storage: 785 416 497 815 819 252 733 467 634 544 Reordering of NBOs for storage: 708 471 848 738 230 852 170 444 788 222 Reordering of NBOs for storage: 709 519 735 173 754 166 254 632 466 445 Reordering of NBOs for storage: 518 758 413 178 148 278 495 199 387 251 Reordering of NBOs for storage: 608 464 147 523 522 470 256 409 818 706 Reordering of NBOs for storage: 607 228 703 250 202 604 849 276 144 197 Reordering of NBOs for storage: 517 204 787 363 366 547 761 392 850 536 Reordering of NBOs for storage: 277 635 521 609 764 415 711 465 293 118 Reordering of NBOs for storage: 280 194 414 710 851 789 820 417 702 150 Reordering of NBOs for storage: 763 737 146 198 116 308 305 302 306 304 Reordering of NBOs for storage: 303 307 334 335 299 336 297 301 300 295 Reordering of NBOs for storage: 124 125 126 119 705 195 171 145 602 221 Reordering of NBOs for storage: 756 624 780 811 412 462 359 488 541 516 Reordering of NBOs for storage: 731 246 383 436 275 842 294 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD LP BD LP BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD LP BD BD LP BD BD BD BD BD BD BD BD BD BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* LP* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Wed May 4 03:05:08 2016, MaxMem= 1073741824 cpu: 149.3 (Enter /mnt/data/applications/G09/g09/l9999.exe) This type of calculation cannot be archived. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 18 days 15 hours 32 minutes 2.5 seconds. File lengths (MBytes): RWF= 3611 Int= 0 D2E= 0 Chk= 107 Scr= 1 Normal termination of Gaussian 09 at Wed May 4 03:05:11 2016.