Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 900. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\S(CH3 )3\acc_S(CH3)3_OPT_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- MO thing S(CH3)3 ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.64327 -0.2654 H -0.89067 2.16971 0.08293 H 0.89067 2.16971 0.08293 H 0. 1.54802 -1.35258 C 1.42311 -0.82164 -0.2654 H 1.43369 -1.8562 0.08293 H 2.32436 -0.31351 0.08293 H 1.34062 -0.77401 -1.35258 C -1.42311 -0.82164 -0.2654 H -1.43369 -1.8562 0.08293 H -2.32436 -0.31351 0.08293 H -1.34062 -0.77401 -1.35258 S 0. 0. 0.52108 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.643271 -0.265397 2 1 0 -0.890670 2.169707 0.082932 3 1 0 0.890670 2.169707 0.082932 4 1 0 0.000000 1.548016 -1.352584 5 6 0 1.423114 -0.821636 -0.265397 6 1 0 1.433687 -1.856197 0.082932 7 1 0 2.324357 -0.313511 0.082932 8 1 0 1.340621 -0.774008 -1.352584 9 6 0 -1.423114 -0.821636 -0.265397 10 1 0 -1.433687 -1.856197 0.082932 11 1 0 -2.324357 -0.313511 0.082932 12 1 0 -1.340621 -0.774008 -1.352584 13 16 0 0.000000 0.000000 0.521082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091678 0.000000 3 H 1.091678 1.781341 0.000000 4 H 1.091352 1.800139 1.800139 0.000000 5 C 2.846229 3.797771 3.058261 2.970266 0.000000 6 H 3.797771 4.648714 4.062360 3.962932 1.091678 7 H 3.058261 4.062360 2.867373 3.305847 1.091678 8 H 2.970266 3.962932 3.305847 2.681243 1.091352 9 C 2.846229 3.058261 3.797771 2.970266 2.846229 10 H 3.797771 4.062360 4.648714 3.962932 3.058261 11 H 3.058261 2.867373 4.062360 3.305847 3.797771 12 H 2.970266 3.305847 3.962932 2.681243 2.970266 13 S 1.821782 2.385980 2.385980 2.430428 1.821782 6 7 8 9 10 6 H 0.000000 7 H 1.781341 0.000000 8 H 1.800139 1.800139 0.000000 9 C 3.058261 3.797771 2.970266 0.000000 10 H 2.867373 4.062360 3.305847 1.091678 0.000000 11 H 4.062360 4.648714 3.962932 1.091678 1.781341 12 H 3.305847 3.962932 2.681243 1.091352 1.800139 13 S 2.385980 2.385980 2.430428 1.821782 2.385980 11 12 13 11 H 0.000000 12 H 1.800139 0.000000 13 S 2.385980 2.430428 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.643271 -0.265397 2 1 0 -0.890670 2.169707 0.082932 3 1 0 0.890670 2.169707 0.082932 4 1 0 0.000000 1.548016 -1.352584 5 6 0 1.423114 -0.821635 -0.265397 6 1 0 1.433687 -1.856197 0.082932 7 1 0 2.324357 -0.313511 0.082932 8 1 0 1.340621 -0.774008 -1.352584 9 6 0 -1.423114 -0.821635 -0.265397 10 1 0 -1.433687 -1.856197 0.082932 11 1 0 -2.324357 -0.313511 0.082932 12 1 0 -1.340621 -0.774008 -1.352584 13 16 0 0.000000 0.000000 0.521082 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9115583 5.9115583 3.6695762 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0010578134 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+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. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.72D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683271895 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16716 -10.41822 -10.41822 -10.41821 -8.22570 Alpha occ. eigenvalues -- -6.18830 -6.18830 -6.18218 -1.06938 -0.92100 Alpha occ. eigenvalues -- -0.92100 -0.81207 -0.66874 -0.66221 -0.66221 Alpha occ. eigenvalues -- -0.62224 -0.62224 -0.60251 -0.58070 -0.58070 Alpha occ. eigenvalues -- -0.51516 Alpha virt. eigenvalues -- -0.17612 -0.17612 -0.13398 -0.09925 -0.05824 Alpha virt. eigenvalues -- -0.05824 -0.05751 -0.02772 -0.02772 -0.00488 Alpha virt. eigenvalues -- -0.00488 0.01350 0.16083 0.17608 0.17608 Alpha virt. eigenvalues -- 0.23377 0.23377 0.25276 0.37284 0.39646 Alpha virt. eigenvalues -- 0.39646 0.45564 0.48824 0.48824 0.56394 Alpha virt. eigenvalues -- 0.58621 0.59305 0.59305 0.65032 0.65032 Alpha virt. eigenvalues -- 0.65533 0.66910 0.71094 0.71094 0.71740 Alpha virt. eigenvalues -- 0.71740 0.71840 0.80405 0.80405 1.09245 Alpha virt. eigenvalues -- 1.10806 1.10806 1.21633 1.24091 1.24091 Alpha virt. eigenvalues -- 1.31747 1.31747 1.39911 1.74961 1.81867 Alpha virt. eigenvalues -- 1.81867 1.82575 1.82576 1.84455 1.84455 Alpha virt. eigenvalues -- 1.87331 1.87331 1.89752 1.91363 1.91363 Alpha virt. eigenvalues -- 2.14982 2.14982 2.15176 2.15340 2.16356 Alpha virt. eigenvalues -- 2.16356 2.38529 2.42285 2.42285 2.59510 Alpha virt. eigenvalues -- 2.59510 2.62146 2.63266 2.63880 2.63880 Alpha virt. eigenvalues -- 2.93711 2.98994 2.98994 3.18687 3.20236 Alpha virt. eigenvalues -- 3.20236 3.21841 3.22626 3.22626 3.70255 Alpha virt. eigenvalues -- 4.20654 4.24003 4.24003 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (A1)--O Eigenvalues -- -89.16716 -10.41822 -10.41822 -10.41821 -8.22570 1 1 C 1S 0.00001 0.81074 0.00000 0.57328 -0.00020 2 2S 0.00009 0.04076 0.00000 0.02895 -0.00035 3 2PX 0.00000 0.00000 -0.00012 0.00000 0.00000 4 2PY -0.00010 -0.00058 0.00000 -0.00025 0.00066 5 2PZ 0.00004 0.00022 0.00000 0.00015 -0.00021 6 3S -0.00004 -0.01260 0.00000 -0.01051 0.00526 7 3PX 0.00000 0.00000 0.00084 0.00000 0.00000 8 3PY 0.00031 0.00105 0.00000 0.00169 -0.00444 9 3PZ 0.00000 -0.00012 0.00000 -0.00060 0.00013 10 4XX 0.00005 -0.00723 0.00000 -0.00516 -0.00042 11 4YY -0.00005 -0.00746 0.00000 -0.00548 -0.00057 12 4ZZ 0.00003 -0.00730 0.00000 -0.00520 -0.00049 13 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00004 0.00011 0.00000 0.00011 0.00030 16 2 H 1S -0.00005 -0.00011 0.00005 -0.00005 0.00000 17 2S -0.00023 0.00178 0.00067 0.00123 0.00175 18 3PX -0.00003 -0.00015 0.00001 -0.00008 0.00016 19 3PY 0.00003 0.00003 -0.00008 0.00002 -0.00015 20 3PZ 0.00000 0.00005 -0.00002 0.00005 0.00005 21 3 H 1S -0.00005 -0.00011 -0.00005 -0.00005 0.00000 22 2S -0.00023 0.00178 -0.00067 0.00123 0.00175 23 3PX 0.00003 0.00015 0.00001 0.00008 -0.00016 24 3PY 0.00003 0.00003 0.00008 0.00002 -0.00015 25 3PZ 0.00000 0.00005 0.00002 0.00005 0.00005 26 4 H 1S -0.00003 -0.00005 0.00000 -0.00002 -0.00028 27 2S -0.00017 0.00221 0.00000 0.00090 0.00123 28 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 29 3PY 0.00003 -0.00008 0.00000 0.00003 -0.00020 30 3PZ -0.00004 -0.00011 0.00000 -0.00012 0.00021 31 5 C 1S 0.00001 -0.40537 0.70212 0.57328 -0.00020 32 2S 0.00009 -0.02038 0.03530 0.02895 -0.00035 33 2PX -0.00009 0.00020 -0.00047 -0.00022 0.00057 34 2PY 0.00005 -0.00024 0.00020 0.00012 -0.00033 35 2PZ 0.00004 -0.00011 0.00019 0.00015 -0.00021 36 3S -0.00004 0.00630 -0.01091 -0.01051 0.00526 37 3PX 0.00026 -0.00009 0.00100 0.00146 -0.00385 38 3PY -0.00015 0.00089 -0.00009 -0.00084 0.00222 39 3PZ 0.00000 0.00006 -0.00010 -0.00060 0.00013 40 4XX -0.00002 0.00371 -0.00641 -0.00540 -0.00053 41 4YY 0.00002 0.00364 -0.00632 -0.00524 -0.00046 42 4ZZ 0.00003 0.00365 -0.00632 -0.00520 -0.00049 43 4XY 0.00005 -0.00005 0.00010 0.00016 0.00007 44 4XZ 0.00003 -0.00005 0.00009 0.00009 0.00026 45 4YZ -0.00002 0.00003 -0.00005 -0.00005 -0.00015 46 6 H 1S -0.00005 0.00010 -0.00007 -0.00005 0.00000 47 2S -0.00023 -0.00031 0.00188 0.00123 0.00175 48 3PX 0.00001 -0.00003 -0.00007 -0.00002 -0.00005 49 3PY -0.00004 0.00011 -0.00011 -0.00008 0.00022 50 3PZ 0.00000 -0.00004 0.00003 0.00005 0.00005 51 7 H 1S -0.00005 0.00001 -0.00012 -0.00005 0.00000 52 2S -0.00023 -0.00147 0.00121 0.00123 0.00175 53 3PX 0.00004 0.00001 0.00013 0.00006 -0.00021 54 3PY 0.00001 -0.00009 0.00008 0.00006 -0.00007 55 3PZ 0.00000 -0.00001 0.00005 0.00005 0.00005 56 8 H 1S -0.00003 0.00003 -0.00005 -0.00002 -0.00028 57 2S -0.00017 -0.00110 0.00191 0.00090 0.00123 58 3PX 0.00003 0.00000 -0.00008 0.00003 -0.00017 59 3PY -0.00001 -0.00007 0.00000 -0.00001 0.00010 60 3PZ -0.00004 0.00006 -0.00010 -0.00012 0.00021 61 9 C 1S 0.00001 -0.40537 -0.70212 0.57328 -0.00020 62 2S 0.00009 -0.02038 -0.03530 0.02895 -0.00035 63 2PX 0.00009 -0.00020 -0.00047 0.00022 -0.00057 64 2PY 0.00005 -0.00024 -0.00020 0.00012 -0.00033 65 2PZ 0.00004 -0.00011 -0.00019 0.00015 -0.00021 66 3S -0.00004 0.00630 0.01091 -0.01051 0.00526 67 3PX -0.00026 0.00009 0.00100 -0.00146 0.00385 68 3PY -0.00015 0.00089 0.00009 -0.00084 0.00222 69 3PZ 0.00000 0.00006 0.00010 -0.00060 0.00013 70 4XX -0.00002 0.00371 0.00641 -0.00540 -0.00053 71 4YY 0.00002 0.00364 0.00632 -0.00524 -0.00046 72 4ZZ 0.00003 0.00365 0.00632 -0.00520 -0.00049 73 4XY -0.00005 0.00005 0.00010 -0.00016 -0.00007 74 4XZ -0.00003 0.00005 0.00009 -0.00009 -0.00026 75 4YZ -0.00002 0.00003 0.00005 -0.00005 -0.00015 76 10 H 1S -0.00005 0.00010 0.00007 -0.00005 0.00000 77 2S -0.00023 -0.00031 -0.00188 0.00123 0.00175 78 3PX -0.00001 0.00003 -0.00007 0.00002 0.00005 79 3PY -0.00004 0.00011 0.00011 -0.00008 0.00022 80 3PZ 0.00000 -0.00004 -0.00003 0.00005 0.00005 81 11 H 1S -0.00005 0.00001 0.00012 -0.00005 0.00000 82 2S -0.00023 -0.00147 -0.00121 0.00123 0.00175 83 3PX -0.00004 -0.00001 0.00013 -0.00006 0.00021 84 3PY 0.00001 -0.00009 -0.00008 0.00006 -0.00007 85 3PZ 0.00000 -0.00001 -0.00005 0.00005 0.00005 86 12 H 1S -0.00003 0.00003 0.00005 -0.00002 -0.00028 87 2S -0.00017 -0.00110 -0.00191 0.00090 0.00123 88 3PX -0.00003 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0.00000 0.00000 109 5YZ 0.00000 0.00002 0.00000 0.00000 0.00000 6 7 8 9 10 (E)--O (E)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -6.18830 -6.18830 -6.18218 -1.06938 -0.92100 1 1 C 1S 0.00010 0.00000 0.00000 -0.07439 -0.16370 2 2S 0.00181 0.00000 -0.00056 0.14046 0.31740 3 2PX 0.00000 -0.00023 0.00000 0.00000 0.00000 4 2PY 0.00090 0.00000 -0.00045 -0.05924 -0.00521 5 2PZ -0.00059 0.00000 0.00006 0.02365 0.01470 6 3S -0.00443 0.00000 0.00102 0.11987 0.32349 7 3PX 0.00000 -0.00014 0.00000 0.00000 0.00000 8 3PY 0.00103 0.00000 -0.00073 -0.01527 -0.02150 9 3PZ -0.00032 0.00000 -0.00010 0.00770 0.00945 10 4XX 0.00014 0.00000 -0.00014 -0.00530 -0.00735 11 4YY -0.00120 0.00000 0.00084 0.00504 -0.00489 12 4ZZ -0.00027 0.00000 -0.00007 -0.00358 -0.00617 13 4XY 0.00000 0.00031 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00032 0.00000 0.00000 0.00000 15 4YZ 0.00094 0.00000 -0.00002 -0.00550 -0.00243 16 2 H 1S 0.00024 0.00004 -0.00010 0.03584 0.11189 17 2S 0.00204 -0.00119 0.00014 0.00089 0.02790 18 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0.00116 0.00001 0.00000 0.00000 105 5YY -0.00001 -0.00027 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00014 0.00000 0.00000 0.00000 108 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 109 5YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21043 87 2S 0.08949 0.10204 88 3PX 0.00000 0.00000 0.00013 89 3PY 0.00000 0.00000 0.00000 0.00012 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 96 3S -0.00009 0.00146 0.00000 0.00000 -0.00001 97 3PX -0.00039 -0.00300 0.00002 0.00001 0.00001 98 3PY -0.00013 -0.00100 0.00001 0.00000 0.00000 99 3PZ -0.00092 -0.01245 0.00005 0.00002 0.00001 100 4S 0.00205 0.01151 0.00001 0.00000 -0.00002 101 4PX -0.00260 -0.00415 0.00001 0.00001 -0.00006 102 4PY -0.00087 -0.00138 0.00001 0.00000 -0.00002 103 4PZ -0.00401 -0.01688 0.00011 0.00004 0.00000 104 5XX -0.00002 -0.00050 0.00000 0.00000 0.00000 105 5YY -0.00001 -0.00020 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00007 0.00000 0.00000 0.00000 108 5XZ 0.00005 0.00016 0.00000 0.00000 0.00000 109 5YZ 0.00002 0.00005 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.15759 2.35101 93 2PX 0.00000 0.00000 2.05840 94 2PY 0.00000 0.00000 0.00000 2.05840 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.09497 96 3S 0.00030 -0.12571 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.05778 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.05778 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08923 100 4S 0.00237 -0.06948 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.00459 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00459 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01113 104 5XX 0.00007 -0.00540 0.00000 0.00000 0.00000 105 5YY 0.00007 -0.00540 0.00000 0.00000 0.00000 106 5ZZ 0.00006 -0.00382 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.21244 97 3PX 0.00000 0.65304 98 3PY 0.00000 0.00000 0.65304 99 3PZ 0.00000 0.00000 0.00000 0.92422 100 4S 0.37336 0.00000 0.00000 0.00000 0.24150 101 4PX 0.00000 0.07768 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.07768 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.24128 0.00000 104 5XX -0.00099 0.00000 0.00000 0.00000 -0.00372 105 5YY -0.00099 0.00000 0.00000 0.00000 -0.00372 106 5ZZ -0.01924 0.00000 0.00000 0.00000 0.00091 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.03082 102 4PY 0.00000 0.03082 103 4PZ 0.00000 0.00000 0.16180 104 5XX 0.00000 0.00000 0.00000 0.00833 105 5YY 0.00000 0.00000 0.00000 -0.00154 0.00833 106 5ZZ 0.00000 0.00000 0.00000 -0.00031 -0.00031 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 5ZZ 0.00398 107 5XY 0.00000 0.00863 108 5XZ 0.00000 0.00000 0.00794 109 5YZ 0.00000 0.00000 0.00000 0.00794 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69059 3 2PX 0.76057 4 2PY 0.60585 5 2PZ 0.72604 6 3S 0.71218 7 3PX 0.39835 8 3PY 0.25099 9 3PZ 0.35862 10 4XX -0.00823 11 4YY -0.00571 12 4ZZ -0.00667 13 4XY 0.00501 14 4XZ 0.00362 15 4YZ 0.00514 16 2 H 1S 0.51490 17 2S 0.25545 18 3PX 0.00603 19 3PY 0.00382 20 3PZ 0.00261 21 3 H 1S 0.51490 22 2S 0.25545 23 3PX 0.00603 24 3PY 0.00382 25 3PZ 0.00261 26 4 H 1S 0.51819 27 2S 0.26810 28 3PX 0.00211 29 3PY 0.00198 30 3PZ 0.00821 31 5 C 1S 1.99203 32 2S 0.69059 33 2PX 0.64453 34 2PY 0.72189 35 2PZ 0.72604 36 3S 0.71218 37 3PX 0.28783 38 3PY 0.36151 39 3PZ 0.35862 40 4XX -0.00671 41 4YY -0.00797 42 4ZZ -0.00667 43 4XY 0.00574 44 4XZ 0.00476 45 4YZ 0.00400 46 6 H 1S 0.51490 47 2S 0.25545 48 3PX 0.00214 49 3PY 0.00772 50 3PZ 0.00261 51 7 H 1S 0.51490 52 2S 0.25545 53 3PX 0.00661 54 3PY 0.00324 55 3PZ 0.00261 56 8 H 1S 0.51819 57 2S 0.26810 58 3PX 0.00201 59 3PY 0.00208 60 3PZ 0.00821 61 9 C 1S 1.99203 62 2S 0.69059 63 2PX 0.64453 64 2PY 0.72189 65 2PZ 0.72604 66 3S 0.71218 67 3PX 0.28783 68 3PY 0.36151 69 3PZ 0.35862 70 4XX -0.00671 71 4YY -0.00797 72 4ZZ -0.00667 73 4XY 0.00574 74 4XZ 0.00476 75 4YZ 0.00400 76 10 H 1S 0.51490 77 2S 0.25545 78 3PX 0.00214 79 3PY 0.00772 80 3PZ 0.00261 81 11 H 1S 0.51490 82 2S 0.25545 83 3PX 0.00661 84 3PY 0.00324 85 3PZ 0.00261 86 12 H 1S 0.51819 87 2S 0.26810 88 3PX 0.00201 89 3PY 0.00208 90 3PZ 0.00821 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43305 97 3PX 0.90915 98 3PY 0.90915 99 3PZ 1.18112 100 4S 0.35883 101 4PX 0.11308 102 4PY 0.11308 103 4PZ 0.38342 104 5XX 0.01481 105 5YY 0.01481 106 5ZZ -0.01921 107 5XY 0.02896 108 5XZ 0.02347 109 5YZ 0.02347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163306 0.381864 0.381864 0.376175 -0.030215 0.002105 2 H 0.381864 0.462084 -0.014840 -0.018427 0.002105 -0.000053 3 H 0.381864 -0.014840 0.462084 -0.018427 -0.000576 0.000001 4 H 0.376175 -0.018427 -0.018427 0.492214 -0.004117 0.000005 5 C -0.030215 0.002105 -0.000576 -0.004117 5.163306 0.381864 6 H 0.002105 -0.000053 0.000001 0.000005 0.381864 0.462084 7 H -0.000576 0.000001 0.001492 -0.000283 0.381864 -0.014840 8 H -0.004117 0.000005 -0.000283 0.004039 0.376175 -0.018427 9 C -0.030215 -0.000576 0.002105 -0.004117 -0.030215 -0.000576 10 H 0.002105 0.000001 -0.000053 0.000005 -0.000576 0.001492 11 H -0.000576 0.001492 0.000001 -0.000283 0.002105 0.000001 12 H -0.004117 -0.000283 0.000005 0.004039 -0.004117 -0.000283 13 S 0.250767 -0.030564 -0.030564 -0.032232 0.250767 -0.030564 7 8 9 10 11 12 1 C -0.000576 -0.004117 -0.030215 0.002105 -0.000576 -0.004117 2 H 0.000001 0.000005 -0.000576 0.000001 0.001492 -0.000283 3 H 0.001492 -0.000283 0.002105 -0.000053 0.000001 0.000005 4 H -0.000283 0.004039 -0.004117 0.000005 -0.000283 0.004039 5 C 0.381864 0.376175 -0.030215 -0.000576 0.002105 -0.004117 6 H -0.014840 -0.018427 -0.000576 0.001492 0.000001 -0.000283 7 H 0.462084 -0.018427 0.002105 0.000001 -0.000053 0.000005 8 H -0.018427 0.492214 -0.004117 -0.000283 0.000005 0.004039 9 C 0.002105 -0.004117 5.163306 0.381864 0.381864 0.376175 10 H 0.000001 -0.000283 0.381864 0.462084 -0.014840 -0.018427 11 H -0.000053 0.000005 0.381864 -0.014840 0.462084 -0.018427 12 H 0.000005 0.004039 0.376175 -0.018427 -0.018427 0.492214 13 S -0.030564 -0.032232 0.250767 -0.030564 -0.030564 -0.032232 13 1 C 0.250767 2 H -0.030564 3 H -0.030564 4 H -0.032232 5 C 0.250767 6 H -0.030564 7 H -0.030564 8 H -0.032232 9 C 0.250767 10 H -0.030564 11 H -0.030564 12 H -0.032232 13 S 14.970037 Mulliken charges: 1 1 C -0.488372 2 H 0.217190 3 H 0.217190 4 H 0.201411 5 C -0.488372 6 H 0.217190 7 H 0.217190 8 H 0.201411 9 C -0.488372 10 H 0.217190 11 H 0.217190 12 H 0.201411 13 S 0.557741 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147420 5 C 0.147420 9 C 0.147420 13 S 0.557741 Electronic spatial extent (au): = 413.7175 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9630 Tot= 0.9630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8918 YY= -22.8918 ZZ= -30.6354 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5812 YY= 2.5812 ZZ= -5.1624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0215 ZZZ= -5.4600 XYY= 0.0000 XXY= -3.0215 XXZ= 0.7923 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7923 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.0414 YYYY= -194.0414 ZZZZ= -76.3709 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5743 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6805 XXZZ= -50.4923 YYZZ= -50.4923 XXYZ= 2.5743 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.860010578134D+02 E-N=-1.583625383605D+03 KE= 5.151313024674D+02 Symmetry A' KE= 4.360008441577D+02 Symmetry A" KE= 7.913045830973D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.167156 120.978251 2 (E)--O -10.418221 15.883035 3 (E)--O -10.418221 15.883035 4 (A1)--O -10.418214 15.882738 5 (A1)--O -8.225696 18.498336 6 (E)--O -6.188300 17.505018 7 (E)--O -6.188300 17.505018 8 (A1)--O -6.182185 17.520681 9 (A1)--O -1.069378 1.909974 10 (E)--O -0.921005 1.421545 11 (E)--O -0.921005 1.421545 12 (A1)--O -0.812070 1.816104 13 (A1)--O -0.668738 1.045378 14 (E)--O -0.662210 1.231178 15 (E)--O -0.662210 1.231178 16 (E)--O -0.622242 1.050507 17 (E)--O -0.622242 1.050507 18 (A2)--O -0.602510 1.077004 19 (E)--O -0.580696 1.396942 20 (E)--O -0.580696 1.396942 21 (A1)--O -0.515162 1.860734 22 (E)--V -0.176121 1.785470 23 (E)--V -0.176121 1.785470 24 (A1)--V -0.133984 2.053489 25 (A1)--V -0.099246 1.263274 26 (E)--V -0.058241 0.834148 27 (E)--V -0.058241 0.834148 28 (A1)--V -0.057513 0.917551 29 (E)--V -0.027719 1.094049 30 (E)--V -0.027719 1.094049 31 (E)--V -0.004876 1.016921 32 (E)--V -0.004876 1.016921 33 (A2)--V 0.013502 1.038679 34 (A1)--V 0.160832 2.140558 35 (E)--V 0.176084 2.096899 36 (E)--V 0.176084 2.096899 37 (E)--V 0.233765 1.721812 38 (E)--V 0.233765 1.721812 39 (A1)--V 0.252757 1.742144 40 (A1)--V 0.372841 2.081374 41 (E)--V 0.396456 1.913060 42 (E)--V 0.396456 1.913060 43 (A1)--V 0.455640 1.830779 44 (E)--V 0.488241 1.888060 45 (E)--V 0.488241 1.888060 46 (A1)--V 0.563944 2.278250 47 (A2)--V 0.586213 1.813828 48 (E)--V 0.593051 2.122447 49 (E)--V 0.593051 2.122447 50 (E)--V 0.650323 2.428995 51 (E)--V 0.650323 2.428995 52 (A1)--V 0.655330 2.418640 53 (A2)--V 0.669097 2.430571 54 (E)--V 0.710940 2.495929 55 (E)--V 0.710940 2.495929 56 (E)--V 0.717396 2.483362 57 (E)--V 0.717396 2.483362 58 (A1)--V 0.718399 2.508351 59 (E)--V 0.804051 2.777861 60 (E)--V 0.804051 2.777861 61 (A1)--V 1.092446 2.266834 62 (E)--V 1.108064 2.318750 63 (E)--V 1.108064 2.318750 64 (A2)--V 1.216331 2.475937 65 (E)--V 1.240908 2.512861 66 (E)--V 1.240908 2.512861 67 (E)--V 1.317470 2.586123 68 (E)--V 1.317470 2.586123 69 (A1)--V 1.399109 2.682227 70 (A1)--V 1.749612 3.572607 71 (E)--V 1.818673 2.883471 72 (E)--V 1.818673 2.883471 73 (A1)--V 1.825754 3.154748 74 (A2)--V 1.825759 2.832747 75 (E)--V 1.844549 3.126349 76 (E)--V 1.844549 3.126349 77 (E)--V 1.873306 3.216957 78 (E)--V 1.873306 3.216957 79 (A2)--V 1.897519 3.267940 80 (E)--V 1.913631 3.549284 81 (E)--V 1.913631 3.549284 82 (E)--V 2.149818 3.284636 83 (E)--V 2.149818 3.284636 84 (A2)--V 2.151761 3.249754 85 (A1)--V 2.153400 3.310194 86 (E)--V 2.163562 3.353214 87 (E)--V 2.163562 3.353214 88 (A1)--V 2.385288 3.475052 89 (E)--V 2.422851 3.507613 90 (E)--V 2.422851 3.507613 91 (E)--V 2.595096 3.785754 92 (E)--V 2.595096 3.785754 93 (A1)--V 2.621456 3.804798 94 (A2)--V 2.632664 3.773717 95 (E)--V 2.638801 3.793396 96 (E)--V 2.638801 3.793396 97 (A1)--V 2.937110 5.040031 98 (E)--V 2.989938 4.939178 99 (E)--V 2.989938 4.939178 100 (A1)--V 3.186867 5.071990 101 (E)--V 3.202364 5.067137 102 (E)--V 3.202364 5.067137 103 (A2)--V 3.218410 5.053340 104 (E)--V 3.226264 5.083046 105 (E)--V 3.226264 5.083046 106 (A1)--V 3.702551 12.396735 107 (A1)--V 4.206541 10.208279 108 (E)--V 4.240030 9.992635 109 (E)--V 4.240030 9.992635 Total kinetic energy from orbitals= 5.151313024674D+02 ******************************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: MO thing S(CH3)3 Storage needed: 36272 in NPA, 48039 in NBO ( 268434481 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.30662 2 C 1 S Val( 2S) 1.21210 -0.55117 3 C 1 S Ryd( 3S) 0.00152 0.95280 4 C 1 S Ryd( 4S) 0.00002 4.06522 5 C 1 px Val( 2p) 1.31919 -0.32591 6 C 1 px Ryd( 3p) 0.00078 0.46848 7 C 1 py Val( 2p) 1.05406 -0.35272 8 C 1 py Ryd( 3p) 0.00208 0.43660 9 C 1 pz Val( 2p) 1.25261 -0.32729 10 C 1 pz Ryd( 3p) 0.00069 0.42911 11 C 1 dxy Ryd( 3d) 0.00042 2.07693 12 C 1 dxz Ryd( 3d) 0.00056 1.93076 13 C 1 dyz Ryd( 3d) 0.00099 1.82232 14 C 1 dx2y2 Ryd( 3d) 0.00106 1.91139 15 C 1 dz2 Ryd( 3d) 0.00077 2.25682 16 H 2 S Val( 1S) 0.70147 -0.09039 17 H 2 S Ryd( 2S) 0.00058 0.44970 18 H 2 px Ryd( 2p) 0.00024 2.58246 19 H 2 py Ryd( 2p) 0.00017 2.24865 20 H 2 pz Ryd( 2p) 0.00008 2.16759 21 H 3 S Val( 1S) 0.70147 -0.09039 22 H 3 S Ryd( 2S) 0.00058 0.44970 23 H 3 px Ryd( 2p) 0.00024 2.58246 24 H 3 py Ryd( 2p) 0.00017 2.24865 25 H 3 pz Ryd( 2p) 0.00008 2.16759 26 H 4 S Val( 1S) 0.71947 -0.10095 27 H 4 S Ryd( 2S) 0.00141 0.45785 28 H 4 px Ryd( 2p) 0.00003 2.11417 29 H 4 py Ryd( 2p) 0.00008 2.07242 30 H 4 pz Ryd( 2p) 0.00038 2.80446 31 C 5 S Cor( 1S) 1.99943 -10.30662 32 C 5 S Val( 2S) 1.21210 -0.55117 33 C 5 S Ryd( 3S) 0.00152 0.95280 34 C 5 S Ryd( 4S) 0.00002 4.06522 35 C 5 px Val( 2p) 1.12034 -0.34602 36 C 5 px Ryd( 3p) 0.00175 0.44457 37 C 5 py Val( 2p) 1.25291 -0.33261 38 C 5 py Ryd( 3p) 0.00110 0.46051 39 C 5 pz Val( 2p) 1.25261 -0.32729 40 C 5 pz Ryd( 3p) 0.00069 0.42911 41 C 5 dxy Ryd( 3d) 0.00090 1.95278 42 C 5 dxz Ryd( 3d) 0.00088 1.84943 43 C 5 dyz Ryd( 3d) 0.00067 1.90365 44 C 5 dx2y2 Ryd( 3d) 0.00058 2.03555 45 C 5 dz2 Ryd( 3d) 0.00077 2.25682 46 H 6 S Val( 1S) 0.70147 -0.09039 47 H 6 S Ryd( 2S) 0.00058 0.44970 48 H 6 px Ryd( 2p) 0.00007 2.09106 49 H 6 py Ryd( 2p) 0.00035 2.74005 50 H 6 pz Ryd( 2p) 0.00008 2.16759 51 H 7 S Val( 1S) 0.70147 -0.09039 52 H 7 S Ryd( 2S) 0.00058 0.44970 53 H 7 px Ryd( 2p) 0.00032 2.57314 54 H 7 py Ryd( 2p) 0.00010 2.25796 55 H 7 pz Ryd( 2p) 0.00008 2.16759 56 H 8 S Val( 1S) 0.71947 -0.10095 57 H 8 S Ryd( 2S) 0.00141 0.45785 58 H 8 px Ryd( 2p) 0.00006 2.08286 59 H 8 py Ryd( 2p) 0.00004 2.10373 60 H 8 pz Ryd( 2p) 0.00038 2.80446 61 C 9 S Cor( 1S) 1.99943 -10.30662 62 C 9 S Val( 2S) 1.21210 -0.55117 63 C 9 S Ryd( 3S) 0.00152 0.95280 64 C 9 S Ryd( 4S) 0.00002 4.06522 65 C 9 px Val( 2p) 1.12034 -0.34602 66 C 9 px Ryd( 3p) 0.00175 0.44457 67 C 9 py Val( 2p) 1.25291 -0.33261 68 C 9 py Ryd( 3p) 0.00110 0.46051 69 C 9 pz Val( 2p) 1.25261 -0.32729 70 C 9 pz Ryd( 3p) 0.00069 0.42911 71 C 9 dxy Ryd( 3d) 0.00090 1.95278 72 C 9 dxz Ryd( 3d) 0.00088 1.84943 73 C 9 dyz Ryd( 3d) 0.00067 1.90365 74 C 9 dx2y2 Ryd( 3d) 0.00058 2.03555 75 C 9 dz2 Ryd( 3d) 0.00077 2.25682 76 H 10 S Val( 1S) 0.70147 -0.09039 77 H 10 S Ryd( 2S) 0.00058 0.44970 78 H 10 px Ryd( 2p) 0.00007 2.09106 79 H 10 py Ryd( 2p) 0.00035 2.74005 80 H 10 pz Ryd( 2p) 0.00008 2.16759 81 H 11 S Val( 1S) 0.70147 -0.09039 82 H 11 S Ryd( 2S) 0.00058 0.44970 83 H 11 px Ryd( 2p) 0.00032 2.57314 84 H 11 py Ryd( 2p) 0.00010 2.25796 85 H 11 pz Ryd( 2p) 0.00008 2.16759 86 H 12 S Val( 1S) 0.71947 -0.10095 87 H 12 S Ryd( 2S) 0.00141 0.45785 88 H 12 px Ryd( 2p) 0.00006 2.08286 89 H 12 py Ryd( 2p) 0.00004 2.10373 90 H 12 pz Ryd( 2p) 0.00038 2.80446 91 S 13 S Cor( 1S) 2.00000 -88.28649 92 S 13 S Cor( 2S) 1.99923 -8.86909 93 S 13 S Val( 3S) 1.54875 -0.91665 94 S 13 S Ryd( 4S) 0.00229 0.67056 95 S 13 S Ryd( 5S) 0.00001 3.65516 96 S 13 px Cor( 2p) 1.99989 -6.18079 97 S 13 px Val( 3p) 0.96859 -0.39968 98 S 13 px Ryd( 4p) 0.00201 0.19059 99 S 13 py Cor( 2p) 1.99989 -6.18079 100 S 13 py Val( 3p) 0.96859 -0.39968 101 S 13 py Ryd( 4p) 0.00201 0.19059 102 S 13 pz Cor( 2p) 1.99993 -6.17636 103 S 13 pz Val( 3p) 1.55210 -0.45672 104 S 13 pz Ryd( 4p) 0.00720 0.19688 105 S 13 dxy Ryd( 3d) 0.00723 0.76541 106 S 13 dxz Ryd( 3d) 0.00689 0.74547 107 S 13 dyz Ryd( 3d) 0.00689 0.74547 108 S 13 dx2y2 Ryd( 3d) 0.00723 0.76541 109 S 13 dz2 Ryd( 3d) 0.00310 0.69990 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84626 1.99943 4.83796 0.00887 6.84626 H 2 0.29745 0.00000 0.70147 0.00107 0.70255 H 3 0.29745 0.00000 0.70147 0.00107 0.70255 H 4 0.27864 0.00000 0.71947 0.00190 0.72136 C 5 -0.84626 1.99943 4.83796 0.00887 6.84626 H 6 0.29745 0.00000 0.70147 0.00107 0.70255 H 7 0.29745 0.00000 0.70147 0.00107 0.70255 H 8 0.27864 0.00000 0.71947 0.00190 0.72136 C 9 -0.84626 1.99943 4.83796 0.00887 6.84626 H 10 0.29745 0.00000 0.70147 0.00107 0.70255 H 11 0.29745 0.00000 0.70147 0.00107 0.70255 H 12 0.27864 0.00000 0.71947 0.00190 0.72136 S 13 0.91815 9.99895 5.03803 0.04486 15.08185 ======================================================================= * Total * 1.00000 15.99723 25.91916 0.08361 42.00000 Natural Population -------------------------------------------------------- Core 15.99723 ( 99.9827% of 16) Valence 25.91916 ( 99.6891% of 26) Natural Minimal Basis 41.91639 ( 99.8009% of 42) Natural Rydberg Basis 0.08361 ( 0.1991% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.63) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.72) C 5 [core]2S( 1.21)2p( 3.63) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.72) C 9 [core]2S( 1.21)2p( 3.63) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.72) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) 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 41.83491 0.16509 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83769 ( 99.376% of 26) ================== ============================ Total Lewis 41.83491 ( 99.607% of 42) ----------------------------------------------------- Valence non-Lewis 0.12510 ( 0.298% of 42) Rydberg non-Lewis 0.03999 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16509 ( 0.393% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98719) BD ( 1) C 1 - H 2 ( 64.83%) 0.8052* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 0.0056 -0.0006 0.7069 -0.0053 -0.4003 -0.0136 -0.2730 0.0080 0.0098 0.0144 -0.0044 -0.0114 0.0059 ( 35.17%) 0.5930* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0171 0.0142 0.0058 2. (1.98719) BD ( 1) C 1 - H 3 ( 64.83%) 0.8052* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 -0.0056 0.0006 0.7069 -0.0053 0.4003 0.0136 0.2730 -0.0080 0.0098 0.0144 0.0044 0.0114 -0.0059 ( 35.17%) 0.5930* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0171 -0.0142 -0.0058 3. (1.99411) BD ( 1) C 1 - H 4 ( 64.23%) 0.8014* C 1 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0000 0.0000 0.0937 -0.0203 0.8472 0.0075 0.0000 0.0000 -0.0089 0.0023 -0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0000 0.0019 -0.0226 4. (1.98631) BD ( 1) C 1 - S 13 ( 48.69%) 0.6978* C 1 s( 19.74%)p 4.06( 80.12%)d 0.01( 0.14%) -0.0003 -0.4441 -0.0139 0.0033 0.0000 0.0000 0.8178 -0.0063 -0.3637 -0.0099 0.0000 0.0000 0.0240 0.0266 0.0096 ( 51.31%) 0.7163* S 13 s( 16.97%)p 4.86( 82.40%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4119 0.0076 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.8118 0.0358 0.0000 0.4036 0.0260 0.0000 0.0000 0.0621 0.0495 0.0051 5. (1.98719) BD ( 1) C 5 - H 6 ( 64.83%) 0.8052* C 5 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 -0.0056 0.0006 -0.0067 0.0144 -0.8123 -0.0022 0.2730 -0.0080 0.0050 -0.0034 -0.0147 -0.0142 -0.0059 ( 35.17%) 0.5930* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0037 0.0219 -0.0058 6. (1.98719) BD ( 1) C 5 - H 7 ( 64.83%) 0.8052* C 5 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 -0.0056 0.0006 0.7001 0.0091 0.4120 -0.0113 0.2730 -0.0080 0.0148 0.0110 0.0103 0.0028 -0.0059 ( 35.17%) 0.5930* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0209 -0.0077 -0.0058 7. (1.99411) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0812 -0.0176 -0.0469 0.0101 0.8472 0.0075 0.0020 -0.0077 0.0044 -0.0012 -0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0016 -0.0009 -0.0226 8. (1.98631) BD ( 1) C 5 - S 13 ( 48.69%) 0.6978* C 5 s( 19.74%)p 4.06( 80.12%)d 0.01( 0.14%) -0.0003 -0.4441 -0.0139 0.0033 0.7082 -0.0054 -0.4089 0.0031 -0.3637 -0.0099 0.0230 0.0208 -0.0120 -0.0133 0.0096 ( 51.31%) 0.7163* S 13 s( 16.97%)p 4.86( 82.40%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4119 0.0076 -0.0012 0.0000 -0.7031 0.0310 0.0000 0.4059 -0.0179 0.0000 0.4036 0.0260 0.0429 0.0538 -0.0310 -0.0248 0.0051 9. (1.98719) BD ( 1) C 9 - H 10 ( 64.83%) 0.8052* C 9 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 -0.0056 0.0006 0.0067 -0.0144 -0.8123 -0.0022 0.2730 -0.0080 -0.0050 0.0034 -0.0147 -0.0142 -0.0059 ( 35.17%) 0.5930* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0037 0.0219 -0.0058 10. (1.98719) BD ( 1) C 9 - H 11 ( 64.83%) 0.8052* C 9 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 -0.0056 0.0006 -0.7001 -0.0091 0.4120 -0.0113 0.2730 -0.0080 -0.0148 -0.0110 0.0103 0.0028 -0.0059 ( 35.17%) 0.5930* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0209 -0.0077 -0.0058 11. (1.99411) BD ( 1) C 9 - H 12 ( 64.23%) 0.8014* C 9 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0812 0.0176 -0.0469 0.0101 0.8472 0.0075 -0.0020 0.0077 0.0044 -0.0012 -0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0016 -0.0009 -0.0226 12. (1.98631) BD ( 1) C 9 - S 13 ( 48.69%) 0.6978* C 9 s( 19.74%)p 4.06( 80.12%)d 0.01( 0.14%) 0.0003 0.4441 0.0139 -0.0033 0.7082 -0.0054 0.4089 -0.0031 0.3637 0.0099 0.0230 0.0208 0.0120 0.0133 -0.0096 ( 51.31%) 0.7163* S 13 s( 16.97%)p 4.86( 82.40%)d 0.04( 0.63%) 0.0000 0.0001 0.4119 -0.0076 0.0012 0.0000 -0.7031 0.0310 0.0000 -0.4059 0.0179 0.0000 -0.4036 -0.0260 0.0429 0.0538 0.0310 0.0248 -0.0051 13. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 14. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 13 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 17. (1.99923) CR ( 2) S 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 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 19. (1.99989) CR ( 4) S 13 s( 0.00%)p 1.00(100.00%) 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 20. (1.99993) CR ( 5) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97332) LP ( 1) S 13 s( 49.08%)p 1.04( 50.91%)d 0.00( 0.01%) 0.0000 -0.0002 0.7006 0.0058 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7125 0.0365 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00238) RY*( 1) C 1 s( 47.72%)p 0.90( 42.77%)d 0.20( 9.51%) 0.0000 -0.0165 0.6898 0.0326 0.0000 0.0000 0.0169 0.6396 0.0020 0.1352 0.0000 0.0000 -0.2532 -0.0432 0.1706 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.74%)d 0.24( 19.26%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.8985 0.0000 0.0000 0.0000 0.0000 -0.4320 0.0772 0.0000 0.0000 0.0000 24. (0.00042) RY*( 3) C 1 s( 5.57%)p14.50( 80.69%)d 2.47( 13.75%) 0.0000 0.0142 0.2064 0.1134 0.0000 0.0000 0.0167 -0.2711 -0.0117 0.8561 0.0000 0.0000 0.1813 -0.1495 -0.2868 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.08( 25.25%)d82.12( 73.85%) 0.0000 -0.0133 -0.0272 0.0899 0.0000 0.0000 -0.0196 0.4712 0.0026 -0.1736 0.0000 0.0000 0.6918 -0.0044 -0.5099 26. (0.00005) RY*( 5) C 1 s( 16.55%)p 1.75( 28.94%)d 3.29( 54.52%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.85%)d 4.60( 82.15%) 28. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.47%)d66.82( 98.53%) 29. (0.00000) RY*( 8) C 1 s( 97.98%)p 0.01( 0.87%)d 0.01( 1.16%) 30. (0.00000) RY*( 9) C 1 s( 23.35%)p 0.64( 14.87%)d 2.65( 61.78%) 31. (0.00001) RY*(10) C 1 s( 8.00%)p 0.85( 6.78%)d10.66( 85.22%) 32. (0.00060) RY*( 1) H 2 s( 95.91%)p 0.04( 4.09%) -0.0015 0.9793 -0.0430 -0.1377 0.1419 33. (0.00005) RY*( 2) H 2 s( 3.16%)p30.62( 96.84%) 34. (0.00004) RY*( 3) H 2 s( 0.86%)p99.99( 99.14%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00060) RY*( 1) H 3 s( 95.91%)p 0.04( 4.09%) -0.0015 0.9793 0.0430 -0.1377 0.1419 37. (0.00005) RY*( 2) H 3 s( 3.16%)p30.62( 96.84%) 38. (0.00004) RY*( 3) H 3 s( 0.86%)p99.99( 99.14%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00145) RY*( 1) H 4 s( 98.01%)p 0.02( 1.99%) -0.0037 0.9900 0.0000 -0.1412 -0.0014 41. (0.00005) RY*( 2) H 4 s( 1.94%)p50.51( 98.06%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 44. (0.00238) RY*( 1) C 5 s( 47.72%)p 0.90( 42.77%)d 0.20( 9.51%) 0.0000 -0.0165 0.6898 0.0326 0.0147 0.5539 -0.0085 -0.3198 0.0020 0.1352 -0.0374 -0.2193 0.1266 0.0216 0.1706 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.74%)d 0.24( 19.26%) 0.0000 0.0000 0.0000 0.0000 0.0056 0.4492 0.0096 0.7781 0.0000 0.0000 -0.2160 0.0386 0.0668 -0.3741 0.0000 46. (0.00042) RY*( 3) C 5 s( 5.57%)p14.50( 80.69%)d 2.47( 13.75%) 0.0000 0.0142 0.2064 0.1134 0.0145 -0.2348 -0.0084 0.1356 -0.0117 0.8561 -0.1295 0.1570 -0.0907 0.0748 -0.2868 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.08( 25.25%)d82.12( 73.85%) 0.0000 -0.0133 -0.0272 0.0899 -0.0169 0.4080 0.0098 -0.2356 0.0026 -0.1736 -0.0038 0.5991 -0.3459 0.0022 -0.5099 48. (0.00005) RY*( 5) C 5 s( 16.55%)p 1.75( 28.94%)d 3.29( 54.52%) 49. (0.00001) RY*( 6) C 5 s( 8.34%)p 1.08( 9.03%)d 9.91( 82.63%) 50. (0.00001) RY*( 7) C 5 s( 2.17%)p 7.37( 15.98%)d37.74( 81.85%) 51. (0.00000) RY*( 8) C 5 s( 1.57%)p 0.96( 1.50%)d61.76( 96.93%) 52. (0.00000) RY*( 9) C 5 s( 97.96%)p 0.01( 0.86%)d 0.01( 1.18%) 53. (0.00001) RY*(10) C 5 s( 19.28%)p 0.75( 14.48%)d 3.44( 66.24%) 54. (0.00060) RY*( 1) H 6 s( 95.91%)p 0.04( 4.09%) -0.0015 0.9793 -0.1407 0.0316 0.1419 55. (0.00005) RY*( 2) H 6 s( 3.16%)p30.62( 96.84%) 56. (0.00004) RY*( 3) H 6 s( 0.86%)p99.99( 99.14%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00060) RY*( 1) H 7 s( 95.91%)p 0.04( 4.09%) -0.0015 0.9793 -0.0977 0.1061 0.1419 59. (0.00005) RY*( 2) H 7 s( 1.37%)p71.99( 98.63%) 60. (0.00004) RY*( 3) H 7 s( 2.65%)p36.77( 97.35%) 61. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 62. (0.00145) RY*( 1) H 8 s( 98.01%)p 0.02( 1.99%) -0.0037 0.9900 -0.1223 0.0706 -0.0014 63. (0.00005) RY*( 2) H 8 s( 1.48%)p66.75( 98.52%) 64. (0.00004) RY*( 3) H 8 s( 0.47%)p99.99( 99.53%) 65. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00238) RY*( 1) C 9 s( 47.72%)p 0.90( 42.77%)d 0.20( 9.51%) 0.0000 -0.0165 0.6898 0.0326 -0.0147 -0.5539 -0.0085 -0.3198 0.0020 0.1352 0.0374 0.2193 0.1266 0.0216 0.1706 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.74%)d 0.24( 19.26%) 0.0000 0.0000 0.0000 0.0000 -0.0056 -0.4492 0.0096 0.7781 0.0000 0.0000 0.2160 -0.0386 0.0668 -0.3741 0.0000 68. (0.00042) RY*( 3) C 9 s( 5.57%)p14.50( 80.69%)d 2.47( 13.75%) 0.0000 0.0142 0.2064 0.1134 -0.0145 0.2348 -0.0084 0.1356 -0.0117 0.8561 0.1295 -0.1570 -0.0907 0.0748 -0.2868 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.08( 25.25%)d82.12( 73.85%) 0.0000 -0.0133 -0.0272 0.0899 0.0169 -0.4080 0.0098 -0.2356 0.0026 -0.1736 0.0038 -0.5991 -0.3459 0.0022 -0.5099 70. (0.00005) RY*( 5) C 9 s( 16.55%)p 1.75( 28.94%)d 3.29( 54.52%) 71. (0.00001) RY*( 6) C 9 s( 8.34%)p 1.08( 9.03%)d 9.91( 82.63%) 72. (0.00001) RY*( 7) C 9 s( 2.17%)p 7.37( 15.98%)d37.74( 81.85%) 73. (0.00000) RY*( 8) C 9 s( 1.57%)p 0.96( 1.50%)d61.76( 96.93%) 74. (0.00000) RY*( 9) C 9 s( 97.96%)p 0.01( 0.86%)d 0.01( 1.18%) 75. (0.00001) RY*(10) C 9 s( 19.28%)p 0.75( 14.48%)d 3.44( 66.24%) 76. (0.00060) RY*( 1) H 10 s( 95.91%)p 0.04( 4.09%) -0.0015 0.9793 0.1407 0.0316 0.1419 77. (0.00005) RY*( 2) H 10 s( 3.16%)p30.62( 96.84%) 78. (0.00004) RY*( 3) H 10 s( 0.86%)p99.99( 99.14%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00060) RY*( 1) H 11 s( 95.91%)p 0.04( 4.09%) -0.0015 0.9793 0.0977 0.1061 0.1419 81. (0.00005) RY*( 2) H 11 s( 1.37%)p71.99( 98.63%) 82. (0.00004) RY*( 3) H 11 s( 2.65%)p36.77( 97.35%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.01%)p 0.02( 1.99%) -0.0037 0.9900 0.1223 0.0706 -0.0014 85. (0.00005) RY*( 2) H 12 s( 1.48%)p66.75( 98.52%) 86. (0.00004) RY*( 3) H 12 s( 0.47%)p99.99( 99.53%) 87. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 88. (0.00674) RY*( 1) S 13 s( 23.76%)p 1.44( 34.17%)d 1.77( 42.07%) 0.0000 0.0000 0.0151 0.4872 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0395 0.5832 0.0000 0.0000 0.0000 0.0000 0.6486 89. (0.00452) RY*( 2) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0469 0.0738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9746 -0.2062 0.0000 0.0000 0.0000 90. (0.00452) RY*( 3) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0469 0.0738 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2062 0.9746 0.0000 91. (0.00138) RY*( 4) S 13 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0849 -0.0484 0.0000 0.0000 0.0000 0.0000 0.0000 0.9738 0.2056 0.0000 92. (0.00138) RY*( 5) S 13 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0849 -0.0484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2056 0.9738 0.0000 0.0000 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.50%)p 0.38( 26.84%)d 0.04( 2.67%) 0.0000 0.0000 -0.0012 0.8384 0.0456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 -0.5177 0.0000 0.0000 0.0000 0.0000 -0.1633 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0593 -0.0649 0.0000 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0649 0.0593 0.0000 0.0000 0.0000 96. (0.00000) RY*( 9) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 97. (0.00000) RY*(10) S 13 s( 5.80%)p 6.72( 38.96%)d 9.53( 55.24%) 98. (0.00462) BD*( 1) C 1 - H 2 ( 35.17%) 0.5930* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 -0.0056 0.0006 -0.7069 0.0053 0.4003 0.0136 0.2730 -0.0080 -0.0098 -0.0144 0.0044 0.0114 -0.0059 ( 64.83%) -0.8052* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0171 -0.0142 -0.0058 99. (0.00462) BD*( 1) C 1 - H 3 ( 35.17%) 0.5930* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 0.0056 -0.0006 -0.7069 0.0053 -0.4003 -0.0136 -0.2730 0.0080 -0.0098 -0.0144 -0.0044 -0.0114 0.0059 ( 64.83%) -0.8052* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0171 0.0142 0.0058 100. (0.01014) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0000 0.0000 -0.0937 0.0203 -0.8472 -0.0075 0.0000 0.0000 0.0089 -0.0023 0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0000 -0.0019 0.0226 101. (0.02232) BD*( 1) C 1 - S 13 ( 51.31%) 0.7163* C 1 s( 19.74%)p 4.06( 80.12%)d 0.01( 0.14%) -0.0003 -0.4441 -0.0139 0.0033 0.0000 0.0000 0.8178 -0.0063 -0.3637 -0.0099 0.0000 0.0000 0.0240 0.0266 0.0096 ( 48.69%) -0.6978* S 13 s( 16.97%)p 4.86( 82.40%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4119 0.0076 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.8118 0.0358 0.0000 0.4036 0.0260 0.0000 0.0000 0.0621 0.0495 0.0051 102. (0.00462) BD*( 1) C 5 - H 6 ( 35.17%) 0.5930* C 5 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 0.0056 -0.0006 0.0067 -0.0144 0.8123 0.0022 -0.2730 0.0080 -0.0050 0.0034 0.0147 0.0142 0.0059 ( 64.83%) -0.8052* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0037 -0.0219 0.0058 103. (0.00462) BD*( 1) C 5 - H 7 ( 35.17%) 0.5930* C 5 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 0.0056 -0.0006 -0.7001 -0.0091 -0.4120 0.0113 -0.2730 0.0080 -0.0148 -0.0110 -0.0103 -0.0028 0.0059 ( 64.83%) -0.8052* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0209 0.0077 0.0058 104. (0.01014) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0812 0.0176 0.0469 -0.0101 -0.8472 -0.0075 -0.0020 0.0077 -0.0044 0.0012 0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0016 0.0009 0.0226 105. (0.02232) BD*( 1) C 5 - S 13 ( 51.31%) 0.7163* C 5 s( 19.74%)p 4.06( 80.12%)d 0.01( 0.14%) -0.0003 -0.4441 -0.0139 0.0033 0.7082 -0.0054 -0.4089 0.0031 -0.3637 -0.0099 0.0230 0.0208 -0.0120 -0.0133 0.0096 ( 48.69%) -0.6978* S 13 s( 16.97%)p 4.86( 82.40%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4119 0.0076 -0.0012 0.0000 -0.7031 0.0310 0.0000 0.4059 -0.0179 0.0000 0.4036 0.0260 0.0429 0.0538 -0.0310 -0.0248 0.0051 106. (0.00462) BD*( 1) C 9 - H 10 ( 35.17%) 0.5930* C 9 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 0.0056 -0.0006 -0.0067 0.0144 0.8123 0.0022 -0.2730 0.0080 0.0050 -0.0034 0.0147 0.0142 0.0059 ( 64.83%) -0.8052* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0037 -0.0219 0.0058 107. (0.00462) BD*( 1) C 9 - H 11 ( 35.17%) 0.5930* C 9 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 0.0056 -0.0006 0.7001 0.0091 -0.4120 0.0113 -0.2730 0.0080 0.0148 0.0110 -0.0103 -0.0028 0.0059 ( 64.83%) -0.8052* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0209 0.0077 0.0058 108. (0.01014) BD*( 1) C 9 - H 12 ( 35.77%) 0.5981* C 9 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0812 -0.0176 0.0469 -0.0101 -0.8472 -0.0075 0.0020 -0.0077 -0.0044 0.0012 0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0016 0.0009 0.0226 109. (0.02232) BD*( 1) C 9 - S 13 ( 51.31%) 0.7163* C 9 s( 19.74%)p 4.06( 80.12%)d 0.01( 0.14%) 0.0003 0.4441 0.0139 -0.0033 0.7082 -0.0054 0.4089 -0.0031 0.3637 0.0099 0.0230 0.0208 0.0120 0.0133 -0.0096 ( 48.69%) -0.6978* S 13 s( 16.97%)p 4.86( 82.40%)d 0.04( 0.63%) 0.0000 0.0001 0.4119 -0.0076 0.0012 0.0000 -0.7031 0.0310 0.0000 -0.4059 0.0179 0.0000 -0.4036 -0.0260 0.0429 0.0538 0.0310 0.0248 -0.0051 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 ======================================================================================== 4. BD ( 1) C 1 - S 13 64.4 270.0 -- -- -- 119.0 90.0 3.4 8. BD ( 1) C 5 - S 13 64.4 150.0 -- -- -- 119.0 330.0 3.4 12. BD ( 1) C 9 - S 13 64.4 30.0 -- -- -- 119.0 210.0 3.4 21. LP ( 1) S 13 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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) C 1 - H 2 / 89. RY*( 2) S 13 0.59 1.43 0.026 1. BD ( 1) C 1 - H 2 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 / 89. RY*( 2) S 13 0.59 1.43 0.026 2. BD ( 1) C 1 - H 3 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 6 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.77 0.018 4. BD ( 1) C 1 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.77 0.018 5. BD ( 1) C 5 - H 6 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 6. BD ( 1) C 5 - H 7 / 90. RY*( 3) S 13 0.64 1.43 0.027 6. BD ( 1) C 5 - H 7 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.77 0.018 8. BD ( 1) C 5 - S 13 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.77 0.018 9. BD ( 1) C 9 - H 10 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 10. BD ( 1) C 9 - H 11 / 90. RY*( 3) S 13 0.64 1.43 0.027 10. BD ( 1) C 9 - H 11 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.77 0.018 12. BD ( 1) C 9 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.77 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.63 10.82 0.074 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.61 10.79 0.073 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.33 1.02 0.044 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.33 1.02 0.044 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 2.33 1.02 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98719 -0.72246 105(v),89(v) 2. BD ( 1) C 1 - H 3 1.98719 -0.72246 109(v),89(v) 3. BD ( 1) C 1 - H 4 1.99411 -0.72713 4. BD ( 1) C 1 - S 13 1.98631 -0.83064 102(v),106(v),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.98719 -0.72246 101(v) 6. BD ( 1) C 5 - H 7 1.98719 -0.72246 109(v),90(v) 7. BD ( 1) C 5 - H 8 1.99411 -0.72713 8. BD ( 1) C 5 - S 13 1.98631 -0.83064 98(v),107(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98719 -0.72246 101(v) 10. BD ( 1) C 9 - H 11 1.98719 -0.72246 105(v),90(v) 11. BD ( 1) C 9 - H 12 1.99411 -0.72713 12. BD ( 1) C 9 - S 13 1.98631 -0.83064 99(v),103(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30638 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30638 105(g),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30638 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28649 17. CR ( 2) S 13 1.99923 -8.86911 18. CR ( 3) S 13 1.99989 -6.18079 19. CR ( 4) S 13 1.99989 -6.18079 20. CR ( 5) S 13 1.99993 -6.17633 21. LP ( 1) S 13 1.97332 -0.75292 100(v),104(v),108(v) 22. RY*( 1) C 1 0.00238 0.91185 23. RY*( 2) C 1 0.00088 0.76663 24. RY*( 3) C 1 0.00042 0.69025 25. RY*( 4) C 1 0.00013 1.53438 26. RY*( 5) C 1 0.00005 1.36967 27. RY*( 6) C 1 0.00002 1.56655 28. RY*( 7) C 1 0.00000 2.13807 29. RY*( 8) C 1 0.00000 3.99282 30. RY*( 9) C 1 0.00000 1.52195 31. RY*( 10) C 1 0.00001 1.84287 32. RY*( 1) H 2 0.00060 0.51057 33. RY*( 2) H 2 0.00005 2.07713 34. RY*( 3) H 2 0.00004 2.09371 35. RY*( 4) H 2 0.00001 2.76178 36. RY*( 1) H 3 0.00060 0.51057 37. RY*( 2) H 3 0.00005 2.07713 38. RY*( 3) H 3 0.00004 2.09371 39. RY*( 4) H 3 0.00001 2.76178 40. RY*( 1) H 4 0.00145 0.48435 41. RY*( 2) H 4 0.00005 2.09420 42. RY*( 3) H 4 0.00003 2.11417 43. RY*( 4) H 4 0.00000 2.74969 44. RY*( 1) C 5 0.00238 0.91185 45. RY*( 2) C 5 0.00088 0.76663 46. RY*( 3) C 5 0.00042 0.69025 47. RY*( 4) C 5 0.00013 1.53438 48. RY*( 5) C 5 0.00005 1.36967 49. RY*( 6) C 5 0.00001 1.78607 50. RY*( 7) C 5 0.00001 1.76848 51. RY*( 8) C 5 0.00000 1.94059 52. RY*( 9) C 5 0.00000 3.99313 53. RY*( 10) C 5 0.00001 1.57398 54. RY*( 1) H 6 0.00060 0.51057 55. RY*( 2) H 6 0.00005 2.07713 56. RY*( 3) H 6 0.00004 2.09371 57. RY*( 4) H 6 0.00001 2.76178 58. RY*( 1) H 7 0.00060 0.51057 59. RY*( 2) H 7 0.00005 2.11300 60. RY*( 3) H 7 0.00004 2.05784 61. RY*( 4) H 7 0.00001 2.76178 62. RY*( 1) H 8 0.00145 0.48435 63. RY*( 2) H 8 0.00005 2.09899 64. RY*( 3) H 8 0.00004 2.10938 65. RY*( 4) H 8 0.00000 2.74969 66. RY*( 1) C 9 0.00238 0.91185 67. RY*( 2) C 9 0.00088 0.76663 68. RY*( 3) C 9 0.00042 0.69025 69. RY*( 4) C 9 0.00013 1.53438 70. RY*( 5) C 9 0.00005 1.36967 71. RY*( 6) C 9 0.00001 1.78607 72. RY*( 7) C 9 0.00001 1.76848 73. RY*( 8) C 9 0.00000 1.94059 74. RY*( 9) C 9 0.00000 3.99313 75. RY*( 10) C 9 0.00001 1.57398 76. RY*( 1) H 10 0.00060 0.51057 77. RY*( 2) H 10 0.00005 2.07713 78. RY*( 3) H 10 0.00004 2.09371 79. RY*( 4) H 10 0.00001 2.76178 80. RY*( 1) H 11 0.00060 0.51057 81. RY*( 2) H 11 0.00005 2.11300 82. RY*( 3) H 11 0.00004 2.05784 83. RY*( 4) H 11 0.00001 2.76178 84. RY*( 1) H 12 0.00145 0.48435 85. RY*( 2) H 12 0.00005 2.09899 86. RY*( 3) H 12 0.00004 2.10938 87. RY*( 4) H 12 0.00000 2.74969 88. RY*( 1) S 13 0.00674 0.32840 89. RY*( 2) S 13 0.00452 0.70738 90. RY*( 3) S 13 0.00452 0.70738 91. RY*( 4) S 13 0.00138 0.78734 92. RY*( 5) S 13 0.00138 0.78734 93. RY*( 6) S 13 0.00075 0.66073 94. RY*( 7) S 13 0.00012 0.18379 95. RY*( 8) S 13 0.00012 0.18379 96. RY*( 9) S 13 0.00000 3.66874 97. RY*( 10) S 13 0.00000 0.56736 98. BD*( 1) C 1 - H 2 0.00462 0.26936 99. BD*( 1) C 1 - H 3 0.00462 0.26936 100. BD*( 1) C 1 - H 4 0.01014 0.26313 101. BD*( 1) C 1 - S 13 0.02232 -0.06481 102. BD*( 1) C 5 - H 6 0.00462 0.26936 103. BD*( 1) C 5 - H 7 0.00462 0.26936 104. BD*( 1) C 5 - H 8 0.01014 0.26313 105. BD*( 1) C 5 - S 13 0.02232 -0.06481 106. BD*( 1) C 9 - H 10 0.00462 0.26936 107. BD*( 1) C 9 - H 11 0.00462 0.26936 108. BD*( 1) C 9 - H 12 0.01014 0.26313 109. BD*( 1) C 9 - S 13 0.02232 -0.06481 ------------------------------- Total Lewis 41.83491 ( 99.6069%) Valence non-Lewis 0.12510 ( 0.2978%) Rydberg non-Lewis 0.03999 ( 0.0952%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-286|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|ACC212| 09-Mar-2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int egral=grid=ultrafine||MO thing S(CH3)3||1,1|C,0,0.,1.64327099,-0.26539 692|H,0,-0.89067039,2.16970743,0.08293165|H,0,0.89067039,2.16970743,0. 08293165|H,0,0.,1.5480162,-1.3525844|C,0,1.42311442,-0.8216355,-0.2653 9692|H,0,1.43368656,-1.8561969,0.08293165|H,0,2.32435695,-0.31351053,0 .08293165|H,0,1.34062136,-0.7740081,-1.3525844|C,0,-1.42311442,-0.8216 355,-0.26539692|H,0,-1.43368656,-1.8561969,0.08293165|H,0,-2.32435695, -0.31351053,0.08293165|H,0,-1.34062136,-0.7740081,-1.3525844|S,0,0.,0. ,0.52108174||Version=EM64W-G09RevD.01|State=1-A1|HF=-517.6832719|RMSD= 8.994e-009|Dipole=0.,0.,-0.378887|Quadrupole=1.9190525,1.9190525,-3.83 8105,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H6)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 13:49:26 2015.