Entering Gaussian System, Link 0=g09 Initial command: /opt/G09/g09d01/g09/l1.exe "/scratch/Gau-18822.inp" -scrdir="/scratch/" Entering Link 1 = /opt/G09/g09d01/g09/l1.exe PID= 18823. 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 24-Nov-2018 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=26000MB ----------------------------------------------------------- #p gen scrf=(solvent=thf,smd) integral=grid=ultrafine m062x ----------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,70=32201,72=20,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sat Nov 24 11:51:42 2018, MaxMem= 3407872000 cpu: 0.5 (Enter /opt/G09/g09d01/g09/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 2.06757 0.42873 -0.16174 C 2.11547 1.06699 -1.5102 H 1.33167 0.57567 -2.10487 C 3.08893 0.93165 0.79477 H 3.47416 1.86328 0.3695 C 3.4536 0.8689 -2.22718 H 3.73011 -0.18671 -2.29451 H 3.39442 1.2717 -3.24294 H 4.25677 1.40203 -1.70735 C 1.76525 2.55502 -1.45711 H 1.68529 2.94474 -2.4766 H 0.81211 2.73005 -0.95342 H 2.54235 3.13493 -0.94954 C 4.28516 -0.0064 0.97958 H 4.71353 -0.29552 0.01495 H 5.06733 0.49426 1.55872 H 3.99659 -0.91484 1.51614 C 2.44246 1.27909 2.13158 H 3.18679 1.67356 2.83085 H 1.66087 2.03607 2.00106 H 1.9839 0.39679 2.58986 Li -0.12519 0.78863 0.42389 Si 1.5721 -1.24912 -0.18673 H -1.10403 0.71092 1.91429 O 1.89299 -2.05769 1.21151 O -0.08651 -1.02915 -0.31483 C 2.20058 -2.30915 -1.57244 H 2.02897 -1.85338 -2.55169 H 3.27049 -2.51177 -1.46514 H 1.67628 -3.27088 -1.55061 C -1.00666 -2.11301 -0.19073 H -1.85201 -1.78345 0.41969 H -1.36335 -2.41069 -1.18024 H -0.5395 -2.97823 0.29401 C 1.10451 -2.05878 2.39726 H 1.74483 -1.81531 3.24982 H 0.28336 -1.3338 2.35059 H 0.69029 -3.06011 2.54849 C -3.93264 -0.80974 -1.67254 C -4.82397 -1.38141 -0.76805 C -4.88773 -0.90506 0.54291 C -4.06613 0.14086 0.94782 C -3.15776 0.70809 0.04743 C -3.09739 0.22701 -1.26418 H -3.88352 -1.17354 -2.69421 H -5.47021 -2.19569 -1.0809 H -5.57922 -1.35189 1.25013 H -4.10739 0.49047 1.97431 H -2.3898 0.67496 -1.95461 C -2.24919 1.84247 0.42216 O -1.29844 2.11938 -0.33399 C -2.71637 2.84313 1.44408 H -3.46449 3.47985 0.95335 H -3.1802 2.37792 2.3125 H -1.87616 3.46103 1.76056 NAtoms= 55 NQM= 55 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= 14 12 1 12 1 12 1 1 1 12 AtmWgt= 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 2 0 1 0 1 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 7.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 1 0 1 1 1 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= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 7 28 1 16 16 12 1 1 1 AtmWgt= 1.0078250 7.0160045 27.9769284 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 3 0 1 0 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 -4.0100000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 3.2564240 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 3.0000000 14.0000000 1.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 1 1 1 12 1 1 1 12 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 1 1 0 1 1 1 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= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 12 12 1 1 1 1 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 0 0 1 1 1 1 1 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= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 51 52 53 54 55 IAtWgt= 16 12 1 1 1 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Sat Nov 24 11:51:42 2018, MaxMem= 3407872000 cpu: 1.1 (Enter /opt/G09/g09d01/g09/l202.exe) Stoichiometry C17H32LiNO3Si Framework group C1[X(C17H32LiNO3Si)] Deg. of freedom 159 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.067567 0.428726 -0.161743 2 6 0 2.115469 1.066989 -1.510203 3 1 0 1.331671 0.575670 -2.104871 4 6 0 3.088927 0.931648 0.794772 5 1 0 3.474163 1.863275 0.369497 6 6 0 3.453600 0.868903 -2.227180 7 1 0 3.730107 -0.186711 -2.294514 8 1 0 3.394417 1.271697 -3.242939 9 1 0 4.256769 1.402032 -1.707350 10 6 0 1.765250 2.555015 -1.457109 11 1 0 1.685288 2.944744 -2.476598 12 1 0 0.812108 2.730050 -0.953419 13 1 0 2.542347 3.134932 -0.949535 14 6 0 4.285158 -0.006397 0.979584 15 1 0 4.713526 -0.295516 0.014948 16 1 0 5.067327 0.494259 1.558719 17 1 0 3.996587 -0.914837 1.516141 18 6 0 2.442463 1.279093 2.131582 19 1 0 3.186790 1.673562 2.830854 20 1 0 1.660873 2.036066 2.001064 21 1 0 1.983897 0.396787 2.589858 22 3 0 -0.125186 0.788629 0.423893 23 14 0 1.572097 -1.249123 -0.186731 24 1 0 -1.104027 0.710916 1.914285 25 8 0 1.892987 -2.057690 1.211510 26 8 0 -0.086514 -1.029147 -0.314825 27 6 0 2.200582 -2.309149 -1.572443 28 1 0 2.028975 -1.853384 -2.551686 29 1 0 3.270495 -2.511768 -1.465140 30 1 0 1.676284 -3.270875 -1.550608 31 6 0 -1.006662 -2.113010 -0.190733 32 1 0 -1.852005 -1.783448 0.419687 33 1 0 -1.363348 -2.410689 -1.180236 34 1 0 -0.539496 -2.978231 0.294005 35 6 0 1.104514 -2.058782 2.397256 36 1 0 1.744834 -1.815310 3.249820 37 1 0 0.283364 -1.333799 2.350594 38 1 0 0.690290 -3.060105 2.548492 39 6 0 -3.932639 -0.809743 -1.672536 40 6 0 -4.823971 -1.381409 -0.768049 41 6 0 -4.887727 -0.905057 0.542912 42 6 0 -4.066131 0.140861 0.947822 43 6 0 -3.157765 0.708091 0.047433 44 6 0 -3.097391 0.227009 -1.264178 45 1 0 -3.883521 -1.173539 -2.694210 46 1 0 -5.470213 -2.195689 -1.080897 47 1 0 -5.579222 -1.351893 1.250134 48 1 0 -4.107392 0.490470 1.974305 49 1 0 -2.389796 0.674964 -1.954612 50 6 0 -2.249191 1.842474 0.422161 51 8 0 -1.298438 2.119380 -0.333987 52 6 0 -2.716371 2.843127 1.444075 53 1 0 -3.464492 3.479849 0.953346 54 1 0 -3.180196 2.377922 2.312496 55 1 0 -1.876158 3.461026 1.760555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3706903 0.1623729 0.1485730 Leave Link 202 at Sat Nov 24 11:51:42 2018, MaxMem= 3407872000 cpu: 0.1 (Enter /opt/G09/g09d01/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 25 26 51 23 22 1 2 4 6 10 Centers: 14 18 27 31 35 39 40 41 42 43 Centers: 44 50 52 3 5 7 8 9 11 12 Centers: 13 15 16 17 19 20 21 24 28 29 Centers: 30 32 33 34 36 37 38 45 46 47 Centers: 48 49 53 54 55 6-311++G** **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 761 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1130 primitive gaussians, 761 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2275.9562539441 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= 4 NAtoms= 55 NActive= 55 NUniq= 55 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 on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 55. 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). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 55 GePol: Total number of spheres = 55 GePol: Number of exposed spheres = 55 (100.00%) GePol: Number of points = 3520 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-11 GePol: Maximum weight of points = 0.18530 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.77% GePol: Cavity surface area = 387.314 Ang**2 GePol: Cavity volume = 404.739 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0044558682 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2275.9517980759 Hartrees. Leave Link 301 at Sat Nov 24 11:51:42 2018, MaxMem= 3407872000 cpu: 1.3 (Enter /opt/G09/g09d01/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. NBasis= 738 RedAO= T EigKep= 1.20D-06 NBF= 738 NBsUse= 737 1.00D-06 EigRej= 4.30D-07 NBFU= 737 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= 759 760 760 760 760 MxSgAt= 55 MxSgA2= 55. Leave Link 302 at Sat Nov 24 11:51:45 2018, MaxMem= 3407872000 cpu: 27.7 (Enter /opt/G09/g09d01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Nov 24 11:51:45 2018, MaxMem= 3407872000 cpu: 2.2 (Enter /opt/G09/g09d01/g09/l401.exe) ExpMin= 7.40D-03 ExpMax= 6.94D+04 ExpMxC= 2.33D+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 Petite list used in FoFCou. Harris En= -1244.00206390089 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sat Nov 24 11:51:58 2018, MaxMem= 3407872000 cpu: 156.8 (Enter /opt/G09/g09d01/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1770764 IEndB= 1770764 NGot= 3407872000 MDV= 3406697759 LenX= 3406697759 LenY= 3406117877 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 830000000 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= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2783 360. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-11 for 1995 1971. E= -1243.73355568217 DIIS: error= 2.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1243.73355568217 IErMin= 1 ErrMin= 2.11D-02 ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-01 BMatP= 9.58D-01 IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.252 Goal= None Shift= 0.000 GapD= 0.252 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.73D-02 MaxDP=3.91D+00 OVMax= 1.93D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.09D-03 CP: 9.32D-01 E= -1244.12454615989 Delta-E= -0.390990477722 Rises=F Damp=T DIIS: error= 5.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1244.12454615989 IErMin= 2 ErrMin= 5.99D-03 ErrMax= 5.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-02 BMatP= 9.58D-01 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.99D-02 Coeff-Com: -0.986D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.927D-01 0.109D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.00D-02 MaxDP=2.13D+00 DE=-3.91D-01 OVMax= 9.22D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.31D-03 CP: 7.66D-01 1.23D+00 E= -1244.48014678927 Delta-E= -0.355600629377 Rises=F Damp=F DIIS: error= 7.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1244.48014678927 IErMin= 2 ErrMin= 5.99D-03 ErrMax= 7.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-02 BMatP= 6.41D-02 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.83D-02 Coeff-Com: -0.906D-01 0.438D+00 0.652D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.835D-01 0.404D+00 0.680D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.17D-03 MaxDP=2.42D-01 DE=-3.56D-01 OVMax= 3.56D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.80D-03 CP: 7.59D-01 1.34D+00 8.84D-01 E= -1244.49363337629 Delta-E= -0.013486587019 Rises=F Damp=F DIIS: error= 3.89D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1244.49363337629 IErMin= 4 ErrMin= 3.89D-03 ErrMax= 3.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-03 BMatP= 2.68D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.89D-02 Coeff-Com: -0.301D-01 0.836D-01 0.374D+00 0.573D+00 Coeff-En: 0.000D+00 0.000D+00 0.220D+00 0.780D+00 Coeff: -0.290D-01 0.803D-01 0.368D+00 0.581D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=1.43D-01 DE=-1.35D-02 OVMax= 1.50D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.07D-04 CP: 7.46D-01 1.33D+00 9.12D-01 7.88D-01 E= -1244.49905521563 Delta-E= -0.005421839336 Rises=F Damp=F DIIS: error= 4.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1244.49905521563 IErMin= 5 ErrMin= 4.11D-04 ErrMax= 4.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 7.44D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 Coeff-Com: -0.643D-02 0.132D-01 0.107D+00 0.215D+00 0.671D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.641D-02 0.131D-01 0.106D+00 0.214D+00 0.673D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=2.58D-02 DE=-5.42D-03 OVMax= 5.46D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-04 CP: 7.48D-01 1.32D+00 9.19D-01 8.48D-01 1.04D+00 E= -1244.49917096463 Delta-E= -0.000115749002 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1244.49917096463 IErMin= 6 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.249D-03-0.276D-02 0.135D-01 0.444D-01 0.332D+00 0.613D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.249D-03-0.276D-02 0.134D-01 0.444D-01 0.332D+00 0.613D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.31D-02 DE=-1.16D-04 OVMax= 2.57D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.18D-05 CP: 7.48D-01 1.33D+00 9.21D-01 8.63D-01 1.14D+00 CP: 1.25D+00 E= -1244.49919737593 Delta-E= -0.000026411302 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1244.49919737593 IErMin= 7 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 2.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.295D-02-0.162D-01-0.333D-01-0.637D-01 0.440D-01 Coeff-Com: 0.107D+01 Coeff: 0.134D-02-0.295D-02-0.162D-01-0.333D-01-0.637D-01 0.440D-01 Coeff: 0.107D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=1.37D-02 DE=-2.64D-05 OVMax= 2.91D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.38D-05 CP: 7.48D-01 1.33D+00 9.21D-01 8.88D-01 1.22D+00 CP: 1.56D+00 1.41D+00 E= -1244.49920343354 Delta-E= -0.000006057611 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1244.49920343354 IErMin= 8 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-03-0.631D-03-0.592D-02-0.152D-01-0.516D-01-0.605D-01 Coeff-Com: 0.353D+00 0.781D+00 Coeff: 0.380D-03-0.631D-03-0.592D-02-0.152D-01-0.516D-01-0.605D-01 Coeff: 0.353D+00 0.781D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=3.38D-03 DE=-6.06D-06 OVMax= 9.54D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.34D-06 CP: 7.48D-01 1.33D+00 9.21D-01 8.91D-01 1.25D+00 CP: 1.63D+00 1.57D+00 1.21D+00 E= -1244.49920419703 Delta-E= -0.000000763489 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1244.49920419703 IErMin= 9 ErrMin= 5.86D-06 ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.342D-03 0.144D-02 0.146D-02-0.343D-02-0.303D-01 Coeff-Com: -0.997D-01 0.244D+00 0.886D+00 Coeff: -0.136D-03 0.342D-03 0.144D-02 0.146D-02-0.343D-02-0.303D-01 Coeff: -0.997D-01 0.244D+00 0.886D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=1.88D-03 DE=-7.63D-07 OVMax= 4.57D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.90D-06 CP: 7.48D-01 1.33D+00 9.20D-01 8.93D-01 1.25D+00 CP: 1.67D+00 1.66D+00 1.38D+00 1.21D+00 E= -1244.49920432597 Delta-E= -0.000000128940 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1244.49920432597 IErMin=10 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-09 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-04 0.180D-03 0.110D-02 0.186D-02 0.319D-02-0.606D-02 Coeff-Com: -0.674D-01 0.200D-01 0.314D+00 0.733D+00 Coeff: -0.800D-04 0.180D-03 0.110D-02 0.186D-02 0.319D-02-0.606D-02 Coeff: -0.674D-01 0.200D-01 0.314D+00 0.733D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=4.27D-04 DE=-1.29D-07 OVMax= 9.25D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.87D-07 CP: 7.48D-01 1.33D+00 9.20D-01 8.93D-01 1.25D+00 CP: 1.67D+00 1.67D+00 1.41D+00 1.26D+00 1.13D+00 E= -1244.49920433382 Delta-E= -0.000000007852 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1244.49920433382 IErMin=11 ErrMin= 9.45D-07 ErrMax= 9.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-10 BMatP= 4.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-04 0.323D-04 0.315D-03 0.657D-03 0.184D-02 0.115D-02 Coeff-Com: -0.172D-01-0.244D-01 0.231D-01 0.326D+00 0.688D+00 Coeff: -0.164D-04 0.323D-04 0.315D-03 0.657D-03 0.184D-02 0.115D-02 Coeff: -0.172D-01-0.244D-01 0.231D-01 0.326D+00 0.688D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=7.49D-05 DE=-7.85D-09 OVMax= 2.76D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.45D-07 CP: 7.48D-01 1.33D+00 9.20D-01 8.93D-01 1.25D+00 CP: 1.68D+00 1.67D+00 1.42D+00 1.27D+00 1.24D+00 CP: 1.26D+00 E= -1244.49920433486 Delta-E= -0.000000001041 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1244.49920433486 IErMin=12 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 7.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-05-0.138D-04-0.455D-04-0.434D-04 0.100D-03 0.929D-03 Coeff-Com: 0.366D-02-0.867D-02-0.315D-01-0.450D-02 0.197D+00 0.843D+00 Coeff: 0.589D-05-0.138D-04-0.455D-04-0.434D-04 0.100D-03 0.929D-03 Coeff: 0.366D-02-0.867D-02-0.315D-01-0.450D-02 0.197D+00 0.843D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=2.92D-05 DE=-1.04D-09 OVMax= 7.73D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 7.48D-01 1.33D+00 9.20D-01 8.93D-01 1.25D+00 CP: 1.68D+00 1.67D+00 1.42D+00 1.28D+00 1.29D+00 CP: 1.41D+00 1.27D+00 E= -1244.49920433493 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1244.49920433493 IErMin=13 ErrMin= 6.00D-08 ErrMax= 6.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 5.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-05-0.595D-05-0.372D-04-0.631D-04-0.125D-03 0.147D-03 Coeff-Com: 0.239D-02-0.452D-03-0.106D-01-0.289D-01-0.145D-02 0.225D+00 Coeff-Com: 0.814D+00 Coeff: 0.273D-05-0.595D-05-0.372D-04-0.631D-04-0.125D-03 0.147D-03 Coeff: 0.239D-02-0.452D-03-0.106D-01-0.289D-01-0.145D-02 0.225D+00 Coeff: 0.814D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=9.23D-08 MaxDP=9.41D-06 DE=-7.14D-11 OVMax= 1.78D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 7.48D-01 1.33D+00 9.20D-01 8.93D-01 1.25D+00 CP: 1.68D+00 1.67D+00 1.42D+00 1.28D+00 1.30D+00 CP: 1.45D+00 1.36D+00 1.20D+00 E= -1244.49920433511 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1244.49920433511 IErMin=14 ErrMin= 3.02D-08 ErrMax= 3.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-13 BMatP= 4.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-07 0.188D-06-0.473D-05-0.114D-04-0.453D-04-0.745D-04 Coeff-Com: 0.189D-03 0.103D-02 0.141D-02-0.739D-02-0.255D-01-0.500D-01 Coeff-Com: 0.223D+00 0.857D+00 Coeff: -0.736D-07 0.188D-06-0.473D-05-0.114D-04-0.453D-04-0.745D-04 Coeff: 0.189D-03 0.103D-02 0.141D-02-0.739D-02-0.255D-01-0.500D-01 Coeff: 0.223D+00 0.857D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=6.71D-06 DE=-1.77D-10 OVMax= 1.04D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 7.48D-01 1.33D+00 9.20D-01 8.93D-01 1.25D+00 CP: 1.68D+00 1.67D+00 1.42D+00 1.28D+00 1.30D+00 CP: 1.46D+00 1.40D+00 1.27D+00 1.28D+00 E= -1244.49920433491 Delta-E= 0.000000000205 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1244.49920433511 IErMin=15 ErrMin= 1.31D-08 ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 7.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-06 0.814D-06 0.279D-05 0.415D-05-0.332D-06-0.405D-04 Coeff-Com: -0.232D-03 0.411D-03 0.185D-02 0.924D-03-0.876D-02-0.489D-01 Coeff-Com: -0.449D-01 0.297D+00 0.803D+00 Coeff: -0.380D-06 0.814D-06 0.279D-05 0.415D-05-0.332D-06-0.405D-04 Coeff: -0.232D-03 0.411D-03 0.185D-02 0.924D-03-0.876D-02-0.489D-01 Coeff: -0.449D-01 0.297D+00 0.803D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.62D-06 DE= 2.05D-10 OVMax= 5.13D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 6.01D-09 CP: 7.48D-01 1.33D+00 9.20D-01 8.93D-01 1.25D+00 CP: 1.68D+00 1.67D+00 1.42D+00 1.28D+00 1.30D+00 CP: 1.47D+00 1.41D+00 1.29D+00 1.38D+00 1.29D+00 E= -1244.49920433510 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 5.30D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1244.49920433511 IErMin=16 ErrMin= 5.30D-09 ErrMax= 5.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-14 BMatP= 1.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-06 0.285D-06 0.173D-05 0.339D-05 0.606D-05-0.299D-05 Coeff-Com: -0.122D-03-0.303D-04 0.440D-03 0.162D-02 0.145D-02-0.902D-02 Coeff-Com: -0.570D-01-0.440D-01 0.316D+00 0.790D+00 Coeff: -0.125D-06 0.285D-06 0.173D-05 0.339D-05 0.606D-05-0.299D-05 Coeff: -0.122D-03-0.303D-04 0.440D-03 0.162D-02 0.145D-02-0.902D-02 Coeff: -0.570D-01-0.440D-01 0.316D+00 0.790D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.76D-09 MaxDP=9.66D-07 DE=-1.95D-10 OVMax= 2.39D-07 Error on total polarization charges = 0.06410 SCF Done: E(RM062X) = -1244.49920434 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0037 KE= 1.239869531086D+03 PE=-7.465780414625D+03 EE= 2.705459881128D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.80 (included in total energy above) Leave Link 502 at Sat Nov 24 12:21:11 2018, MaxMem= 3407872000 cpu: 20931.6 (Enter /opt/G09/g09d01/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -67.03738 -19.62740 -19.61731 -19.60479 -14.73097 Alpha occ. eigenvalues -- -10.64352 -10.57886 -10.57401 -10.57318 -10.56640 Alpha occ. eigenvalues -- -10.55281 -10.54823 -10.54777 -10.54619 -10.54528 Alpha occ. eigenvalues -- -10.54474 -10.52543 -10.51864 -10.51520 -10.51481 Alpha occ. eigenvalues -- -10.51479 -10.51192 -5.58036 -3.89407 -3.89236 Alpha occ. eigenvalues -- -3.89112 -2.07544 -1.15789 -1.14812 -1.12344 Alpha occ. eigenvalues -- -1.00853 -0.96647 -0.88266 -0.86849 -0.84664 Alpha occ. eigenvalues -- -0.82946 -0.81930 -0.79612 -0.77657 -0.77286 Alpha occ. eigenvalues -- -0.76903 -0.76270 -0.71197 -0.68892 -0.68406 Alpha occ. eigenvalues -- -0.64422 -0.63157 -0.59791 -0.58846 -0.56392 Alpha occ. eigenvalues -- -0.55882 -0.53914 -0.53602 -0.53521 -0.53467 Alpha occ. eigenvalues -- -0.52357 -0.51718 -0.51226 -0.51029 -0.50585 Alpha occ. eigenvalues -- -0.49968 -0.49407 -0.48939 -0.48745 -0.48098 Alpha occ. eigenvalues -- -0.46790 -0.46228 -0.45378 -0.44806 -0.44402 Alpha occ. eigenvalues -- -0.44282 -0.44224 -0.43641 -0.42908 -0.42195 Alpha occ. eigenvalues -- -0.42019 -0.41353 -0.41027 -0.40084 -0.39798 Alpha occ. eigenvalues -- -0.39134 -0.38439 -0.37795 -0.37440 -0.36902 Alpha occ. eigenvalues -- -0.34713 -0.32993 -0.31653 -0.31156 -0.29482 Alpha occ. eigenvalues -- -0.24561 Alpha virt. eigenvalues -- -0.02684 -0.00719 -0.00103 -0.00009 0.00122 Alpha virt. eigenvalues -- 0.01501 0.01808 0.02014 0.02287 0.02382 Alpha virt. eigenvalues -- 0.02547 0.03395 0.03501 0.03980 0.04124 Alpha virt. eigenvalues -- 0.04153 0.04400 0.04452 0.04601 0.04736 Alpha virt. eigenvalues -- 0.04910 0.05023 0.05756 0.05901 0.06122 Alpha virt. eigenvalues -- 0.06462 0.06881 0.07109 0.07202 0.07520 Alpha virt. eigenvalues -- 0.07884 0.08353 0.08460 0.08695 0.09117 Alpha virt. eigenvalues -- 0.09431 0.09829 0.10044 0.10212 0.10588 Alpha virt. eigenvalues -- 0.10740 0.11171 0.11506 0.11886 0.11961 Alpha virt. eigenvalues -- 0.12145 0.12507 0.12767 0.12978 0.13117 Alpha virt. eigenvalues -- 0.13418 0.13527 0.13695 0.13976 0.14110 Alpha virt. eigenvalues -- 0.14378 0.14680 0.14760 0.14931 0.15225 Alpha virt. eigenvalues -- 0.15350 0.15459 0.15666 0.15886 0.16014 Alpha virt. eigenvalues -- 0.16290 0.16509 0.16547 0.16772 0.16962 Alpha virt. eigenvalues -- 0.17204 0.17346 0.17557 0.17703 0.17864 Alpha virt. eigenvalues -- 0.18075 0.18245 0.18316 0.18490 0.18655 Alpha virt. eigenvalues -- 0.18733 0.19047 0.19194 0.19551 0.19742 Alpha virt. eigenvalues -- 0.19961 0.20140 0.20167 0.20305 0.20484 Alpha virt. eigenvalues -- 0.20655 0.20874 0.21173 0.21181 0.21485 Alpha virt. eigenvalues -- 0.21694 0.21867 0.22065 0.22375 0.22481 Alpha virt. eigenvalues -- 0.22629 0.23005 0.23229 0.23665 0.23814 Alpha virt. eigenvalues -- 0.24168 0.24266 0.24455 0.24733 0.25050 Alpha virt. eigenvalues -- 0.25427 0.25633 0.25743 0.25971 0.26131 Alpha virt. eigenvalues -- 0.26624 0.26881 0.27226 0.27439 0.27896 Alpha virt. eigenvalues -- 0.27974 0.28264 0.28470 0.28630 0.29240 Alpha virt. eigenvalues -- 0.29507 0.29938 0.30313 0.30366 0.30795 Alpha virt. eigenvalues -- 0.31034 0.31399 0.31557 0.31831 0.31951 Alpha virt. eigenvalues -- 0.32177 0.32609 0.32668 0.32904 0.33490 Alpha virt. eigenvalues -- 0.33726 0.34077 0.34087 0.34479 0.34794 Alpha virt. eigenvalues -- 0.34831 0.35373 0.36024 0.36100 0.36278 Alpha virt. eigenvalues -- 0.36874 0.37090 0.37487 0.37731 0.37883 Alpha virt. eigenvalues -- 0.38462 0.38891 0.39124 0.39264 0.39573 Alpha virt. eigenvalues -- 0.39883 0.40220 0.40389 0.41040 0.41149 Alpha virt. eigenvalues -- 0.41521 0.41768 0.41995 0.42602 0.42869 Alpha virt. eigenvalues -- 0.43173 0.44145 0.45018 0.45274 0.45824 Alpha virt. eigenvalues -- 0.46181 0.47023 0.47096 0.48012 0.48822 Alpha virt. eigenvalues -- 0.49713 0.50513 0.50886 0.51495 0.51618 Alpha virt. eigenvalues -- 0.52037 0.52935 0.53007 0.54183 0.55038 Alpha virt. eigenvalues -- 0.55412 0.56247 0.56847 0.57058 0.57621 Alpha virt. eigenvalues -- 0.58141 0.58409 0.58828 0.59071 0.59925 Alpha virt. eigenvalues -- 0.60339 0.60583 0.61156 0.61795 0.62489 Alpha virt. eigenvalues -- 0.62703 0.63034 0.63476 0.64188 0.64849 Alpha virt. eigenvalues -- 0.65490 0.65525 0.65984 0.66321 0.66663 Alpha virt. eigenvalues -- 0.67007 0.67469 0.67880 0.68363 0.68796 Alpha virt. eigenvalues -- 0.69168 0.69834 0.70125 0.70496 0.71049 Alpha virt. eigenvalues -- 0.71377 0.71574 0.71989 0.72356 0.73185 Alpha virt. eigenvalues -- 0.73484 0.73885 0.74263 0.74620 0.75441 Alpha virt. eigenvalues -- 0.75663 0.76274 0.76464 0.76924 0.77129 Alpha virt. eigenvalues -- 0.77453 0.77954 0.78368 0.78517 0.79217 Alpha virt. eigenvalues -- 0.79819 0.80009 0.80425 0.80589 0.80935 Alpha virt. eigenvalues -- 0.81436 0.81826 0.82449 0.82807 0.83179 Alpha virt. eigenvalues -- 0.83627 0.83699 0.83985 0.84801 0.85339 Alpha virt. eigenvalues -- 0.85713 0.86255 0.86406 0.86928 0.87524 Alpha virt. eigenvalues -- 0.87715 0.88809 0.89029 0.89567 0.90049 Alpha virt. eigenvalues -- 0.90540 0.90904 0.91305 0.91978 0.92565 Alpha virt. eigenvalues -- 0.93489 0.94058 0.94134 0.94771 0.95771 Alpha virt. eigenvalues -- 0.96279 0.97604 0.98326 0.99435 1.00030 Alpha virt. eigenvalues -- 1.00668 1.01833 1.02742 1.03376 1.03650 Alpha virt. eigenvalues -- 1.04889 1.05382 1.05728 1.07244 1.08532 Alpha virt. eigenvalues -- 1.09123 1.09946 1.10985 1.12101 1.12235 Alpha virt. eigenvalues -- 1.12883 1.13832 1.15718 1.15902 1.17196 Alpha virt. eigenvalues -- 1.18512 1.18632 1.19565 1.20452 1.20750 Alpha virt. eigenvalues -- 1.22107 1.22573 1.23689 1.24535 1.26049 Alpha virt. eigenvalues -- 1.26791 1.27549 1.28677 1.30759 1.31637 Alpha virt. eigenvalues -- 1.32224 1.33182 1.35384 1.35906 1.36213 Alpha virt. eigenvalues -- 1.37693 1.39775 1.40274 1.40854 1.41376 Alpha virt. eigenvalues -- 1.42645 1.43993 1.46122 1.46512 1.48520 Alpha virt. eigenvalues -- 1.49237 1.50898 1.51220 1.52506 1.53224 Alpha virt. eigenvalues -- 1.53511 1.53970 1.54216 1.54589 1.55770 Alpha virt. eigenvalues -- 1.56625 1.57310 1.57602 1.57700 1.58136 Alpha virt. eigenvalues -- 1.58301 1.58530 1.59385 1.59480 1.60665 Alpha virt. eigenvalues -- 1.60943 1.61374 1.62100 1.62542 1.63043 Alpha virt. eigenvalues -- 1.63387 1.63995 1.64418 1.65114 1.65458 Alpha virt. eigenvalues -- 1.66040 1.66156 1.66673 1.67247 1.68219 Alpha virt. eigenvalues -- 1.68852 1.69501 1.70038 1.70106 1.70729 Alpha virt. eigenvalues -- 1.70792 1.71600 1.72052 1.72292 1.72681 Alpha virt. eigenvalues -- 1.74104 1.74179 1.74745 1.75640 1.75745 Alpha virt. eigenvalues -- 1.76064 1.76473 1.77284 1.77742 1.78315 Alpha virt. eigenvalues -- 1.78760 1.79942 1.80164 1.80677 1.81761 Alpha virt. eigenvalues -- 1.82429 1.82801 1.83526 1.84059 1.84119 Alpha virt. eigenvalues -- 1.84569 1.85316 1.86263 1.87047 1.87837 Alpha virt. eigenvalues -- 1.88838 1.89144 1.89677 1.90669 1.91617 Alpha virt. eigenvalues -- 1.92097 1.92503 1.92576 1.93836 1.94538 Alpha virt. eigenvalues -- 1.94896 1.95996 1.96993 1.97128 1.97913 Alpha virt. eigenvalues -- 1.98409 1.99777 2.00591 2.01546 2.01850 Alpha virt. eigenvalues -- 2.02369 2.02947 2.03889 2.04285 2.05200 Alpha virt. eigenvalues -- 2.06888 2.07465 2.09068 2.10104 2.10914 Alpha virt. eigenvalues -- 2.11362 2.12060 2.12094 2.14032 2.15481 Alpha virt. eigenvalues -- 2.16230 2.16970 2.18930 2.19732 2.19803 Alpha virt. eigenvalues -- 2.20936 2.23438 2.23745 2.24779 2.25764 Alpha virt. eigenvalues -- 2.26506 2.27738 2.28346 2.29020 2.29360 Alpha virt. eigenvalues -- 2.31261 2.32711 2.33246 2.34254 2.37416 Alpha virt. eigenvalues -- 2.37697 2.38379 2.39702 2.41326 2.42309 Alpha virt. eigenvalues -- 2.42513 2.44946 2.47797 2.50072 2.51982 Alpha virt. eigenvalues -- 2.52603 2.52844 2.53640 2.54560 2.55167 Alpha virt. eigenvalues -- 2.55694 2.55805 2.56291 2.56681 2.57351 Alpha virt. eigenvalues -- 2.58992 2.59195 2.59820 2.60567 2.60990 Alpha virt. eigenvalues -- 2.61818 2.62048 2.62237 2.62836 2.63312 Alpha virt. eigenvalues -- 2.64000 2.64616 2.64889 2.65694 2.66152 Alpha virt. eigenvalues -- 2.66769 2.67091 2.68493 2.69257 2.69868 Alpha virt. eigenvalues -- 2.70808 2.71216 2.72568 2.73273 2.74900 Alpha virt. eigenvalues -- 2.75058 2.75697 2.75911 2.77247 2.77612 Alpha virt. eigenvalues -- 2.78612 2.78815 2.79074 2.79557 2.80053 Alpha virt. eigenvalues -- 2.80336 2.82040 2.82383 2.83075 2.83645 Alpha virt. eigenvalues -- 2.84764 2.85856 2.86487 2.87039 2.88505 Alpha virt. eigenvalues -- 2.90668 2.92259 2.92432 2.93959 2.94346 Alpha virt. eigenvalues -- 2.95648 2.96305 2.96773 2.98164 2.98508 Alpha virt. eigenvalues -- 3.00335 3.00615 3.01040 3.01306 3.03772 Alpha virt. eigenvalues -- 3.04754 3.05472 3.06647 3.07759 3.08729 Alpha virt. eigenvalues -- 3.09639 3.11080 3.11803 3.14252 3.14763 Alpha virt. eigenvalues -- 3.16071 3.17557 3.18477 3.19819 3.22013 Alpha virt. eigenvalues -- 3.22285 3.25479 3.25964 3.27181 3.28617 Alpha virt. eigenvalues -- 3.29391 3.33071 3.33348 3.42338 3.43698 Alpha virt. eigenvalues -- 3.44729 3.46097 3.47169 3.48843 3.52272 Alpha virt. eigenvalues -- 3.56308 3.60668 3.61766 3.66569 3.71085 Alpha virt. eigenvalues -- 3.72376 3.74388 3.82008 3.82401 3.83849 Alpha virt. eigenvalues -- 3.84299 3.85407 3.86167 3.86284 3.87404 Alpha virt. eigenvalues -- 3.88330 3.88493 3.88935 3.89976 3.90630 Alpha virt. eigenvalues -- 3.91617 3.92048 3.92163 3.93066 4.05517 Alpha virt. eigenvalues -- 4.08973 4.14404 4.15717 4.17894 4.19948 Alpha virt. eigenvalues -- 4.21149 4.21685 4.25912 4.30215 4.34400 Alpha virt. eigenvalues -- 4.41167 4.41876 4.53014 4.65649 4.87177 Alpha virt. eigenvalues -- 4.93725 5.28973 5.31332 5.35242 5.37948 Alpha virt. eigenvalues -- 5.40002 5.46560 5.66722 5.72925 5.94930 Alpha virt. eigenvalues -- 6.23985 11.80854 11.82120 11.86025 23.77123 Alpha virt. eigenvalues -- 23.91819 23.95044 23.98046 24.03787 24.05586 Alpha virt. eigenvalues -- 24.06496 24.07106 24.07904 24.08423 24.09404 Alpha virt. eigenvalues -- 24.10377 24.13538 24.14273 24.15993 24.18173 Alpha virt. eigenvalues -- 24.26973 35.71387 50.10725 50.12002 50.15799 Alpha virt. eigenvalues -- 141.85513 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.347904 2 C -0.175015 3 H 0.202396 4 C -0.050056 5 H 0.186133 6 C -0.531536 7 H 0.180567 8 H 0.200565 9 H 0.197702 10 C -0.580880 11 H 0.199725 12 H 0.132043 13 H 0.168282 14 C -0.548188 15 H 0.161053 16 H 0.202312 17 H 0.194364 18 C -0.460746 19 H 0.207711 20 H 0.232967 21 H 0.128686 22 Li 0.120444 23 Si 0.306049 24 H -0.200697 25 O -0.198572 26 O -0.256309 27 C -0.877476 28 H 0.224231 29 H 0.248676 30 H 0.199147 31 C -0.163500 32 H 0.160608 33 H 0.182831 34 H 0.202343 35 C -0.232380 36 H 0.185647 37 H 0.134173 38 H 0.195958 39 C -0.291060 40 C -0.327059 41 C -0.475796 42 C -0.376680 43 C 0.881538 44 C 0.419475 45 H 0.259616 46 H 0.253428 47 H 0.267279 48 H 0.263346 49 H 0.269644 50 C -0.759217 51 O -0.064464 52 C -1.025282 53 H 0.211712 54 H 0.166361 55 H 0.195808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.347904 2 C 0.027381 4 C 0.136077 6 C 0.047298 10 C -0.080830 14 C 0.009540 18 C 0.108618 22 Li -0.080253 23 Si 0.306049 25 O -0.198572 26 O -0.256309 27 C -0.205423 31 C 0.382282 35 C 0.283399 39 C -0.031444 40 C -0.073631 41 C -0.208517 42 C -0.113334 43 C 0.881538 44 C 0.689118 50 C -0.759217 51 O -0.064464 52 C -0.451401 Electronic spatial extent (au): = 8330.5073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5190 Y= -2.5592 Z= -3.2249 Tot= 4.3882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.9226 YY= -143.6222 ZZ= -147.3385 XY= 10.8478 XZ= -1.6997 YZ= 2.4889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3718 YY= -2.3278 ZZ= -6.0440 XY= 10.8478 XZ= -1.6997 YZ= 2.4889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3210 YYY= -20.3324 ZZZ= -29.2187 XYY= -13.4641 XXY= -12.4239 XXZ= 12.5013 XZZ= 9.1295 YZZ= -15.5782 YYZ= 4.4828 XYZ= -8.9363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7097.8199 YYYY= -2433.6909 ZZZZ= -1776.8573 XXXY= 229.5810 XXXZ= -91.0262 YYYX= 10.9859 YYYZ= 15.1612 ZZZX= 53.0743 ZZZY= -56.4283 XXYY= -1533.9988 XXZZ= -1440.6859 YYZZ= -683.5548 XXYZ= 71.9576 YYXZ= -11.3346 ZZXY= 22.2337 N-N= 2.275951798076D+03 E-N=-7.465780416985D+03 KE= 1.239869531086D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Nov 24 12:21:12 2018, MaxMem= 3407872000 cpu: 10.7 (Enter /opt/G09/g09d01/g09/l9999.exe) 1\1\GINC-TEKLA2132\SP\RM062X\Gen\C17H32Li1N1O3Si1\MORTUNO\24-Nov-2018\ 0\\#p gen scrf=(solvent=thf,smd) integral=grid=ultrafine m062x\\Title Card Required\\0,1\N,0,2.067567,0.428726,-0.161743\C,0,2.115469,1.0669 89,-1.510203\H,0,1.331671,0.57567,-2.104871\C,0,3.088927,0.931648,0.79 4772\H,0,3.474163,1.863275,0.369497\C,0,3.4536,0.868903,-2.22718\H,0,3 .730107,-0.186711,-2.294514\H,0,3.394417,1.271697,-3.242939\H,0,4.2567 69,1.402032,-1.70735\C,0,1.76525,2.555015,-1.457109\H,0,1.685288,2.944 744,-2.476598\H,0,0.812108,2.73005,-0.953419\H,0,2.542347,3.134932,-0. 949535\C,0,4.285158,-0.006397,0.979584\H,0,4.713526,-0.295516,0.014948 \H,0,5.067327,0.494259,1.558719\H,0,3.996587,-0.914837,1.516141\C,0,2. 442463,1.279093,2.131582\H,0,3.18679,1.673562,2.830854\H,0,1.660873,2. 036066,2.001064\H,0,1.983897,0.396787,2.589858\Li,0,-0.125186,0.788629 ,0.423893\Si,0,1.572097,-1.249123,-0.186731\H,0,-1.104027,0.710916,1.9 14285\O,0,1.892987,-2.05769,1.21151\O,0,-0.086514,-1.029147,-0.314825\ C,0,2.200582,-2.309149,-1.572443\H,0,2.028975,-1.853384,-2.551686\H,0, 3.270495,-2.511768,-1.46514\H,0,1.676284,-3.270875,-1.550608\C,0,-1.00 6662,-2.11301,-0.190733\H,0,-1.852005,-1.783448,0.419687\H,0,-1.363348 ,-2.410689,-1.180236\H,0,-0.539496,-2.978231,0.294005\C,0,1.104514,-2. 058782,2.397256\H,0,1.744834,-1.81531,3.24982\H,0,0.283364,-1.333799,2 .350594\H,0,0.69029,-3.060105,2.548492\C,0,-3.932639,-0.809743,-1.6725 36\C,0,-4.823971,-1.381409,-0.768049\C,0,-4.887727,-0.905057,0.542912\ C,0,-4.066131,0.140861,0.947822\C,0,-3.157765,0.708091,0.047433\C,0,-3 .097391,0.227009,-1.264178\H,0,-3.883521,-1.173539,-2.69421\H,0,-5.470 213,-2.195689,-1.080897\H,0,-5.579222,-1.351893,1.250134\H,0,-4.107392 ,0.49047,1.974305\H,0,-2.389796,0.674964,-1.954612\C,0,-2.249191,1.842 474,0.422161\O,0,-1.298438,2.11938,-0.333987\C,0,-2.716371,2.843127,1. 444075\H,0,-3.464492,3.479849,0.953346\H,0,-3.180196,2.377922,2.312496 \H,0,-1.876158,3.461026,1.760555\\Version=EM64L-G09RevD.01\State=1-A\H F=-1244.4992043\RMSD=6.756e-09\Dipole=0.5976322,-1.006854,-1.2687603\Q uadrupole=6.2242645,-1.7306631,-4.4936014,8.0650561,-1.2636769,1.85042 05\PG=C01 [X(C17H32Li1N1O3Si1)]\\@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 5 hours 52 minutes 12.6 seconds. File lengths (MBytes): RWF= 491 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 24 12:21:12 2018.