Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 692. 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 05-Mar-2014 ****************************************** %chk=H:\3C-Inorganic\day 7\s2mo.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----- s2 mo ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 0. 0.66292 C 0. 1.39463 -0.51512 H 0. 2.31263 0.07642 H 0.89411 1.38145 -1.14456 H -0.89411 1.38145 -1.14456 C 0. -1.39463 -0.51512 H 0.89411 -1.38145 -1.14456 H 0. -2.31263 0.07642 H -0.89411 -1.38145 -1.14456 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.662923 2 6 0 0.000000 1.394631 -0.515116 3 1 0 0.000000 2.312626 0.076422 4 1 0 0.894105 1.381453 -1.144556 5 1 0 -0.894105 1.381453 -1.144556 6 6 0 0.000000 -1.394631 -0.515116 7 1 0 0.894105 -1.381453 -1.144556 8 1 0 0.000000 -2.312626 0.076422 9 1 0 -0.894105 -1.381453 -1.144556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.825588 0.000000 3 H 2.385838 1.092077 0.000000 4 H 2.444344 1.093523 1.776878 0.000000 5 H 2.444344 1.093523 1.776878 1.788210 0.000000 6 C 1.825588 2.789262 3.754154 2.983666 2.983666 7 H 2.444344 2.983666 3.992046 2.762906 3.291101 8 H 2.385838 3.754154 4.625252 3.992046 3.992046 9 H 2.444344 2.983666 3.992046 3.291101 2.762906 6 7 8 9 6 C 0.000000 7 H 1.093523 0.000000 8 H 1.092077 1.776878 0.000000 9 H 1.093523 1.788210 1.776878 0.000000 Stoichiometry C2H6S Framework group C2V[C2(S),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.662923 2 6 0 0.000000 1.394631 -0.515116 3 1 0 0.000000 2.312626 0.076422 4 1 0 0.894105 1.381453 -1.144556 5 1 0 -0.894105 1.381453 -1.144556 6 6 0 0.000000 -1.394631 -0.515116 7 1 0 0.894105 -1.381453 -1.144556 8 1 0 0.000000 -2.312626 0.076422 9 1 0 -0.894105 -1.381453 -1.144556 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6544021 7.3911554 5.5807846 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 150 primitive gaussians, 79 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.9465404839 Hartrees. NAtoms= 9 NActive= 9 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= 79 RedAO= T EigKep= 1.49D-02 NBF= 30 11 14 24 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 30 11 14 24 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=6318387. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -478.022305379 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.86745 -10.20846 -10.20845 -7.92851 -5.89389 Alpha occ. eigenvalues -- -5.89011 -5.88274 -0.79150 -0.70357 -0.59663 Alpha occ. eigenvalues -- -0.43835 -0.43634 -0.42299 -0.40732 -0.36177 Alpha occ. eigenvalues -- -0.31024 -0.21707 Alpha virt. eigenvalues -- 0.04379 0.08516 0.09851 0.13011 0.14660 Alpha virt. eigenvalues -- 0.15988 0.16768 0.18138 0.37493 0.38957 Alpha virt. eigenvalues -- 0.39584 0.40102 0.44730 0.51252 0.55879 Alpha virt. eigenvalues -- 0.58950 0.59547 0.73668 0.81142 0.81321 Alpha virt. eigenvalues -- 0.83930 0.86114 0.87809 0.88623 0.88670 Alpha virt. eigenvalues -- 0.89173 0.91646 0.97139 1.02268 1.22586 Alpha virt. eigenvalues -- 1.29520 1.44342 1.45897 1.47583 1.50228 Alpha virt. eigenvalues -- 1.99238 2.02292 2.02937 2.04943 2.06207 Alpha virt. eigenvalues -- 2.06390 2.08497 2.12055 2.32493 2.33250 Alpha virt. eigenvalues -- 2.33701 2.33797 2.62227 2.64527 2.79659 Alpha virt. eigenvalues -- 2.79987 2.81634 2.83593 3.13877 3.17705 Alpha virt. eigenvalues -- 3.39189 3.41249 3.41254 3.42388 3.95230 Alpha virt. eigenvalues -- 4.38053 4.42843 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -88.86745 -10.20846 -10.20845 -7.92851 -5.89389 1 1 S 1S 0.99611 0.00000 0.00000 -0.27974 0.00000 2 2S 0.01487 0.00000 -0.00005 1.02205 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00003 0.00000 0.00000 0.99052 5 2PZ -0.00009 0.00000 0.00000 -0.00867 0.00000 6 3S -0.02418 0.00000 0.00012 0.07862 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00045 0.00000 0.00000 0.03222 9 3PZ 0.00014 0.00000 -0.00023 -0.00183 0.00000 10 4S 0.00308 0.00000 0.00426 -0.01819 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00148 0.00000 0.00000 -0.00858 13 4PZ -0.00023 0.00000 -0.00195 0.00290 0.00000 14 5XX 0.00849 0.00000 -0.00025 -0.01792 0.00000 15 5YY 0.00848 0.00000 -0.00010 -0.01699 0.00000 16 5ZZ 0.00849 0.00000 -0.00019 -0.01738 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00001 0.00000 0.00000 -0.00191 20 2 C 1S -0.00001 0.70214 0.70209 -0.00002 0.00011 21 2S 0.00003 0.03511 0.03498 0.00058 0.00169 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00009 -0.00023 -0.00005 0.00055 0.00058 24 2PZ 0.00007 0.00011 0.00016 -0.00047 -0.00068 25 3S 0.00032 -0.01075 -0.01061 -0.00076 -0.00444 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00012 0.00083 0.00027 -0.00107 0.00078 28 3PZ -0.00006 0.00018 -0.00078 0.00054 -0.00104 29 4XX 0.00003 -0.00625 -0.00634 -0.00008 0.00028 30 4YY -0.00003 -0.00636 -0.00650 -0.00049 -0.00057 31 4ZZ 0.00000 -0.00631 -0.00643 -0.00045 -0.00079 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00004 0.00014 0.00015 0.00043 0.00093 35 3 H 1S -0.00005 -0.00016 -0.00012 0.00011 0.00021 36 2S -0.00023 0.00114 0.00201 0.00140 0.00252 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00004 0.00016 0.00007 -0.00020 -0.00039 39 3PZ 0.00000 0.00010 0.00010 0.00004 0.00028 40 4 H 1S -0.00005 -0.00008 -0.00013 0.00003 0.00024 41 2S -0.00022 0.00198 0.00132 0.00151 0.00099 42 3PX 0.00002 0.00009 0.00013 -0.00008 0.00000 43 3PY 0.00002 -0.00008 0.00002 -0.00014 -0.00013 44 3PZ -0.00004 -0.00008 -0.00007 0.00020 0.00016 45 5 H 1S -0.00005 -0.00008 -0.00013 0.00003 0.00024 46 2S -0.00022 0.00198 0.00132 0.00151 0.00099 47 3PX -0.00002 -0.00009 -0.00013 0.00008 0.00000 48 3PY 0.00002 -0.00008 0.00002 -0.00014 -0.00013 49 3PZ -0.00004 -0.00008 -0.00007 0.00020 0.00016 50 6 C 1S -0.00001 -0.70214 0.70209 -0.00002 -0.00011 51 2S 0.00003 -0.03511 0.03498 0.00058 -0.00169 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00009 -0.00023 0.00005 -0.00055 0.00058 54 2PZ 0.00007 -0.00011 0.00016 -0.00047 0.00068 55 3S 0.00032 0.01075 -0.01061 -0.00076 0.00444 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY -0.00012 0.00083 -0.00027 0.00107 0.00078 58 3PZ -0.00006 -0.00018 -0.00078 0.00054 0.00104 59 4XX 0.00003 0.00625 -0.00634 -0.00008 -0.00028 60 4YY -0.00003 0.00636 -0.00650 -0.00049 0.00057 61 4ZZ 0.00000 0.00631 -0.00643 -0.00045 0.00079 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00004 0.00014 -0.00015 -0.00043 0.00093 65 7 H 1S -0.00005 0.00008 -0.00013 0.00003 -0.00024 66 2S -0.00022 -0.00198 0.00132 0.00151 -0.00099 67 3PX 0.00002 -0.00009 0.00013 -0.00008 0.00000 68 3PY -0.00002 -0.00008 -0.00002 0.00014 -0.00013 69 3PZ -0.00004 0.00008 -0.00007 0.00020 -0.00016 70 8 H 1S -0.00005 0.00016 -0.00012 0.00011 -0.00021 71 2S -0.00023 -0.00114 0.00201 0.00140 -0.00252 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY -0.00004 0.00016 -0.00007 0.00020 -0.00039 74 3PZ 0.00000 -0.00010 0.00010 0.00004 -0.00028 75 9 H 1S -0.00005 0.00008 -0.00013 0.00003 -0.00024 76 2S -0.00022 -0.00198 0.00132 0.00151 -0.00099 77 3PX -0.00002 0.00009 -0.00013 0.00008 0.00000 78 3PY -0.00002 -0.00008 -0.00002 0.00014 -0.00013 79 3PZ -0.00004 0.00008 -0.00007 0.00020 -0.00016 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -5.89011 -5.88274 -0.79150 -0.70357 -0.59663 1 1 S 1S -0.00259 0.00000 0.05098 0.00000 0.05516 2 2S 0.00972 0.00000 -0.23257 0.00000 -0.25127 3 2PX 0.00000 0.99135 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.06459 0.00000 5 2PZ 0.99079 0.00000 0.04880 0.00000 -0.00405 6 3S -0.00074 0.00000 0.46364 0.00000 0.53685 7 3PX 0.00000 0.02889 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14907 0.00000 9 3PZ 0.03089 0.00000 -0.11358 0.00000 0.00396 10 4S -0.00180 0.00000 0.11159 0.00000 0.23458 11 4PX 0.00000 -0.00825 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00007 0.00000 13 4PZ -0.00803 0.00000 0.00641 0.00000 0.00344 14 5XX 0.00079 0.00000 -0.02321 0.00000 -0.01014 15 5YY -0.00017 0.00000 0.01672 0.00000 -0.00038 16 5ZZ -0.00113 0.00000 0.00855 0.00000 -0.00491 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00070 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.03487 0.00000 20 2 C 1S -0.00004 0.00000 -0.10823 -0.14208 0.08593 21 2S -0.00110 0.00000 0.20596 0.27713 -0.17278 22 2PX 0.00000 -0.00013 0.00000 0.00000 0.00000 23 2PY -0.00061 0.00000 -0.04420 0.02034 -0.11165 24 2PZ 0.00034 0.00000 0.03183 0.00335 0.10168 25 3S 0.00258 0.00000 0.19105 0.26827 -0.16845 26 3PX 0.00000 -0.00063 0.00000 0.00000 0.00000 27 3PY -0.00118 0.00000 -0.01893 -0.00143 -0.03182 28 3PZ 0.00046 0.00000 0.01148 0.00510 0.03485 29 4XX 0.00002 0.00000 -0.00745 -0.00639 -0.00112 30 4YY 0.00088 0.00000 0.00057 -0.00588 0.00854 31 4ZZ 0.00006 0.00000 -0.00236 -0.00414 0.00599 32 4XY 0.00000 0.00040 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.00016 0.00000 0.00000 0.00000 34 4YZ -0.00072 0.00000 -0.00615 -0.00115 -0.00933 35 3 H 1S -0.00020 0.00000 0.06090 0.10746 -0.08867 36 2S 0.00030 0.00000 0.01244 0.03739 -0.04542 37 3PX 0.00000 0.00010 0.00000 0.00000 0.00000 38 3PY -0.00002 0.00000 -0.00589 -0.00848 0.00405 39 3PZ -0.00002 0.00000 -0.00293 -0.00510 0.00574 40 4 H 1S -0.00016 -0.00001 0.06145 0.09762 -0.09709 41 2S -0.00130 0.00124 0.01300 0.02882 -0.04919 42 3PX 0.00003 0.00002 -0.00525 -0.00752 0.00640 43 3PY 0.00028 -0.00015 -0.00075 0.00079 -0.00172 44 3PZ -0.00018 0.00018 0.00415 0.00522 -0.00276 45 5 H 1S -0.00016 0.00001 0.06145 0.09762 -0.09709 46 2S -0.00130 -0.00124 0.01300 0.02882 -0.04919 47 3PX -0.00003 0.00002 0.00525 0.00752 -0.00640 48 3PY 0.00028 0.00015 -0.00075 0.00079 -0.00172 49 3PZ -0.00018 -0.00018 0.00415 0.00522 -0.00276 50 6 C 1S -0.00004 0.00000 -0.10823 0.14208 0.08593 51 2S -0.00110 0.00000 0.20596 -0.27713 -0.17278 52 2PX 0.00000 -0.00013 0.00000 0.00000 0.00000 53 2PY 0.00061 0.00000 0.04420 0.02034 0.11165 54 2PZ 0.00034 0.00000 0.03183 -0.00335 0.10168 55 3S 0.00258 0.00000 0.19105 -0.26827 -0.16845 56 3PX 0.00000 -0.00063 0.00000 0.00000 0.00000 57 3PY 0.00118 0.00000 0.01893 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78 3PY -0.00028 -0.00015 0.00075 0.00079 0.00172 79 3PZ -0.00018 -0.00018 0.00415 -0.00522 -0.00276 11 12 13 14 15 (A1)--O (B1)--O (B2)--O (A2)--O (B2)--O Eigenvalues -- -0.43835 -0.43634 -0.42299 -0.40732 -0.36177 1 1 S 1S 0.00462 0.00000 0.00000 0.00000 0.00000 2 2S -0.02129 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.07389 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.11370 0.00000 -0.15246 5 2PZ -0.06901 0.00000 0.00000 0.00000 0.00000 6 3S 0.04657 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.18363 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.28496 0.00000 0.39220 9 3PZ 0.17161 0.00000 0.00000 0.00000 0.00000 10 4S 0.03137 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.06815 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.07805 0.00000 0.08112 13 4PZ 0.05739 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00186 0.00000 0.00000 0.00000 0.00000 15 5YY 0.02919 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.03480 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 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75 9 H 1S -0.00542 0.00004 0.00001 0.00005 0.21396 76 2S -0.01506 0.00019 -0.00006 0.00012 0.11182 77 3PX -0.00005 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00018 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00011 0.00000 0.00000 0.00000 0.00000 76 77 78 79 76 2S 0.15843 77 3PX 0.00000 0.00036 78 3PY 0.00000 0.00000 0.00014 79 3PZ 0.00000 0.00000 0.00000 0.00023 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98823 3 2PX 1.99232 4 2PY 1.98693 5 2PZ 1.98879 6 3S 1.40635 7 3PX 1.27115 8 3PY 0.78093 9 3PZ 0.94509 10 4S 0.48696 11 4PX 0.67156 12 4PY 0.10642 13 4PZ 0.26519 14 5XX -0.02454 15 5YY 0.01183 16 5ZZ -0.00558 17 5XY 0.00520 18 5XZ 0.00452 19 5YZ 0.03633 20 2 C 1S 1.99192 21 2S 0.68555 22 2PX 0.72968 23 2PY 0.66525 24 2PZ 0.68453 25 3S 0.68316 26 3PX 0.35684 27 3PY 0.32805 28 3PZ 0.33372 29 4XX -0.00956 30 4YY -0.00568 31 4ZZ -0.00989 32 4XY 0.00197 33 4XZ 0.01153 34 4YZ 0.00838 35 3 H 1S 0.52530 36 2S 0.31958 37 3PX 0.00235 38 3PY 0.00607 39 3PZ 0.00383 40 4 H 1S 0.52714 41 2S 0.32548 42 3PX 0.00585 43 3PY 0.00227 44 3PZ 0.00390 45 5 H 1S 0.52714 46 2S 0.32548 47 3PX 0.00585 48 3PY 0.00227 49 3PZ 0.00390 50 6 C 1S 1.99192 51 2S 0.68555 52 2PX 0.72968 53 2PY 0.66525 54 2PZ 0.68453 55 3S 0.68316 56 3PX 0.35684 57 3PY 0.32805 58 3PZ 0.33372 59 4XX -0.00956 60 4YY -0.00568 61 4ZZ -0.00989 62 4XY 0.00197 63 4XZ 0.01153 64 4YZ 0.00838 65 7 H 1S 0.52714 66 2S 0.32548 67 3PX 0.00585 68 3PY 0.00227 69 3PZ 0.00390 70 8 H 1S 0.52530 71 2S 0.31958 72 3PX 0.00235 73 3PY 0.00607 74 3PZ 0.00383 75 9 H 1S 0.52714 76 2S 0.32548 77 3PX 0.00585 78 3PY 0.00227 79 3PZ 0.00390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.656799 0.257156 -0.033479 -0.046961 -0.046961 0.257156 2 C 0.257156 5.086892 0.383017 0.378302 0.378302 -0.023229 3 H -0.033479 0.383017 0.556507 -0.025754 -0.025754 0.002678 4 H -0.046961 0.378302 -0.025754 0.596774 -0.038754 -0.003829 5 H -0.046961 0.378302 -0.025754 -0.038754 0.596774 -0.003829 6 C 0.257156 -0.023229 0.002678 -0.003829 -0.003829 5.086892 7 H -0.046961 -0.003829 -0.000009 0.006086 -0.001222 0.378302 8 H -0.033479 0.002678 -0.000078 -0.000009 -0.000009 0.383017 9 H -0.046961 -0.003829 -0.000009 -0.001222 0.006086 0.378302 7 8 9 1 S -0.046961 -0.033479 -0.046961 2 C -0.003829 0.002678 -0.003829 3 H -0.000009 -0.000078 -0.000009 4 H 0.006086 -0.000009 -0.001222 5 H -0.001222 -0.000009 0.006086 6 C 0.378302 0.383017 0.378302 7 H 0.596774 -0.025754 -0.038754 8 H -0.025754 0.556507 -0.025754 9 H -0.038754 -0.025754 0.596774 Mulliken charges: 1 1 S 0.083692 2 C -0.455460 3 H 0.142880 4 H 0.135367 5 H 0.135367 6 C -0.455460 7 H 0.135367 8 H 0.142880 9 H 0.135367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.083692 2 C -0.041846 6 C -0.041846 Electronic spatial extent (au): = 275.1940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7186 Tot= 1.7186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5014 YY= -23.6889 ZZ= -28.1532 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7202 YY= 3.0922 ZZ= -1.3720 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6874 XYY= 0.0000 XXY= 0.0000 XXZ= -3.2936 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8343 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.6365 YYYY= -217.0015 ZZZZ= -108.0959 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.3674 XXZZ= -25.1379 YYZZ= -54.8481 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.099465404839D+02 E-N=-1.350344568408D+03 KE= 4.758678785116D+02 Symmetry A1 KE= 3.585318323669D+02 Symmetry A2 KE= 2.023086094706D+00 Symmetry B1 KE= 4.057809276634D+01 Symmetry B2 KE= 7.473486728371D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -88.867451 120.978638 2 (B2)--O -10.208458 15.884313 3 (A1)--O -10.208452 15.883338 4 (A1)--O -7.928509 18.500065 5 (B2)--O -5.893889 17.502381 6 (A1)--O -5.890108 17.511820 7 (B1)--O -5.882738 17.526988 8 (A1)--O -0.791495 1.729267 9 (B2)--O -0.703566 1.377623 10 (A1)--O -0.596633 1.911817 11 (A1)--O -0.438346 0.977211 12 (B1)--O -0.436337 0.966244 13 (B2)--O -0.422988 1.161502 14 (A2)--O -0.407321 1.011543 15 (B2)--O -0.361773 1.441614 16 (A1)--O -0.310235 1.773761 17 (B1)--O -0.217068 1.795814 18 (B2)--V 0.043792 1.574217 19 (A1)--V 0.085163 1.670473 20 (A1)--V 0.098508 1.274551 21 (A1)--V 0.130112 0.872291 22 (B1)--V 0.146599 0.869150 23 (B2)--V 0.159877 1.165800 24 (A2)--V 0.167679 0.892763 25 (B2)--V 0.181377 0.983308 26 (A1)--V 0.374935 2.168068 27 (B2)--V 0.389569 2.205397 28 (A1)--V 0.395843 1.778459 29 (B1)--V 0.401016 2.293051 30 (A1)--V 0.447296 1.671910 31 (A2)--V 0.512521 1.745759 32 (B1)--V 0.558793 1.677908 33 (A1)--V 0.589499 2.106639 34 (B2)--V 0.595472 1.954050 35 (B2)--V 0.736683 1.885323 36 (A1)--V 0.811416 2.275999 37 (B1)--V 0.813212 2.435890 38 (B2)--V 0.839302 2.396807 39 (A1)--V 0.861135 2.506436 40 (A2)--V 0.878095 2.227515 41 (B1)--V 0.886231 2.244840 42 (A2)--V 0.886704 2.409516 43 (A1)--V 0.891725 2.435164 44 (B2)--V 0.916461 2.563413 45 (A1)--V 0.971395 2.536035 46 (B2)--V 1.022681 2.847275 47 (A1)--V 1.225858 2.212379 48 (B2)--V 1.295205 2.273175 49 (A2)--V 1.443421 2.499981 50 (B2)--V 1.458970 2.500518 51 (B1)--V 1.475834 2.530441 52 (A1)--V 1.502275 2.580487 53 (A1)--V 1.992383 3.613446 54 (B1)--V 2.022919 2.909266 55 (A2)--V 2.029370 2.838505 56 (B1)--V 2.049425 3.087975 57 (A1)--V 2.062072 3.169860 58 (A2)--V 2.063899 3.150257 59 (B2)--V 2.084970 3.324005 60 (B2)--V 2.120547 3.519213 61 (B1)--V 2.324933 3.261578 62 (A1)--V 2.332501 3.296982 63 (A2)--V 2.337007 3.293230 64 (B2)--V 2.337968 3.247248 65 (A1)--V 2.622271 3.516688 66 (B2)--V 2.645272 3.540907 67 (A2)--V 2.796591 3.771332 68 (A1)--V 2.799869 3.791260 69 (B1)--V 2.816337 3.791046 70 (B2)--V 2.835929 3.786767 71 (A1)--V 3.138768 4.989489 72 (B2)--V 3.177051 4.931009 73 (B1)--V 3.391888 5.060725 74 (B2)--V 3.412489 5.058340 75 (A2)--V 3.412544 5.070596 76 (A1)--V 3.423883 5.080323 77 (A1)--V 3.952303 12.692822 78 (A1)--V 4.380530 10.047038 79 (B2)--V 4.428425 9.977739 Total kinetic energy from orbitals= 4.758678785116D+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: s2 mo Storage needed: 19159 in NPA, 25301 in NBO ( 268434961 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -87.93047 2 S 1 S Cor( 2S) 1.99956 -8.64620 3 S 1 S Val( 3S) 1.68744 -0.68609 4 S 1 S Ryd( 4S) 0.00668 0.48623 5 S 1 S Ryd( 5S) 0.00000 3.91838 6 S 1 px Cor( 2p) 1.99998 -5.87874 7 S 1 px Val( 3p) 1.93547 -0.22131 8 S 1 px Ryd( 4p) 0.00737 0.41160 9 S 1 py Cor( 2p) 1.99991 -5.88739 10 S 1 py Val( 3p) 0.85525 -0.13728 11 S 1 py Ryd( 4p) 0.00804 0.39825 12 S 1 pz Cor( 2p) 1.99992 -5.88470 13 S 1 pz Val( 3p) 1.27260 -0.17878 14 S 1 pz Ryd( 4p) 0.00087 0.38042 15 S 1 dxy Ryd( 3d) 0.00123 0.89849 16 S 1 dxz Ryd( 3d) 0.00151 0.88168 17 S 1 dyz Ryd( 3d) 0.00928 1.12506 18 S 1 dx2y2 Ryd( 3d) 0.00299 1.04722 19 S 1 dz2 Ryd( 3d) 0.00248 0.90938 20 C 2 S Cor( 1S) 1.99945 -10.09808 21 C 2 S Val( 2S) 1.19450 -0.33224 22 C 2 S Ryd( 3S) 0.00092 1.13350 23 C 2 S Ryd( 4S) 0.00002 4.26630 24 C 2 px Val( 2p) 1.27140 -0.10607 25 C 2 px Ryd( 3p) 0.00050 0.60118 26 C 2 py Val( 2p) 1.16537 -0.13696 27 C 2 py Ryd( 3p) 0.00153 0.64912 28 C 2 pz Val( 2p) 1.19913 -0.12729 29 C 2 pz Ryd( 3p) 0.00065 0.62083 30 C 2 dxy Ryd( 3d) 0.00036 1.90963 31 C 2 dxz Ryd( 3d) 0.00111 2.50162 32 C 2 dyz Ryd( 3d) 0.00131 2.27969 33 C 2 dx2y2 Ryd( 3d) 0.00093 2.41479 34 C 2 dz2 Ryd( 3d) 0.00021 1.91445 35 H 3 S Val( 1S) 0.74197 0.08430 36 H 3 S Ryd( 2S) 0.00077 0.62528 37 H 3 px Ryd( 2p) 0.00007 2.28054 38 H 3 py Ryd( 2p) 0.00027 2.78318 39 H 3 pz Ryd( 2p) 0.00016 2.48561 40 H 4 S Val( 1S) 0.75937 0.07915 41 H 4 S Ryd( 2S) 0.00216 0.63314 42 H 4 px Ryd( 2p) 0.00028 2.76808 43 H 4 py Ryd( 2p) 0.00007 2.27940 44 H 4 pz Ryd( 2p) 0.00014 2.51945 45 H 5 S Val( 1S) 0.75937 0.07915 46 H 5 S Ryd( 2S) 0.00216 0.63314 47 H 5 px Ryd( 2p) 0.00028 2.76808 48 H 5 py Ryd( 2p) 0.00007 2.27940 49 H 5 pz Ryd( 2p) 0.00014 2.51945 50 C 6 S Cor( 1S) 1.99945 -10.09808 51 C 6 S Val( 2S) 1.19450 -0.33224 52 C 6 S Ryd( 3S) 0.00092 1.13350 53 C 6 S Ryd( 4S) 0.00002 4.26630 54 C 6 px Val( 2p) 1.27140 -0.10607 55 C 6 px Ryd( 3p) 0.00050 0.60118 56 C 6 py Val( 2p) 1.16537 -0.13696 57 C 6 py Ryd( 3p) 0.00153 0.64912 58 C 6 pz Val( 2p) 1.19913 -0.12729 59 C 6 pz Ryd( 3p) 0.00065 0.62083 60 C 6 dxy Ryd( 3d) 0.00036 1.90963 61 C 6 dxz Ryd( 3d) 0.00111 2.50162 62 C 6 dyz Ryd( 3d) 0.00131 2.27969 63 C 6 dx2y2 Ryd( 3d) 0.00093 2.41479 64 C 6 dz2 Ryd( 3d) 0.00021 1.91445 65 H 7 S Val( 1S) 0.75937 0.07915 66 H 7 S Ryd( 2S) 0.00216 0.63314 67 H 7 px Ryd( 2p) 0.00028 2.76808 68 H 7 py Ryd( 2p) 0.00007 2.27940 69 H 7 pz Ryd( 2p) 0.00014 2.51945 70 H 8 S Val( 1S) 0.74197 0.08430 71 H 8 S Ryd( 2S) 0.00077 0.62528 72 H 8 px Ryd( 2p) 0.00007 2.28054 73 H 8 py Ryd( 2p) 0.00027 2.78318 74 H 8 pz Ryd( 2p) 0.00016 2.48561 75 H 9 S Val( 1S) 0.75937 0.07915 76 H 9 S Ryd( 2S) 0.00216 0.63314 77 H 9 px Ryd( 2p) 0.00028 2.76808 78 H 9 py Ryd( 2p) 0.00007 2.27940 79 H 9 pz Ryd( 2p) 0.00014 2.51945 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.20939 9.99937 5.75077 0.04046 15.79061 C 2 -0.83739 1.99945 4.83040 0.00754 6.83739 H 3 0.25676 0.00000 0.74197 0.00128 0.74324 H 4 0.23797 0.00000 0.75937 0.00266 0.76203 H 5 0.23797 0.00000 0.75937 0.00266 0.76203 C 6 -0.83739 1.99945 4.83040 0.00754 6.83739 H 7 0.23797 0.00000 0.75937 0.00266 0.76203 H 8 0.25676 0.00000 0.74197 0.00128 0.74324 H 9 0.23797 0.00000 0.75937 0.00266 0.76203 ======================================================================= * Total * 0.00000 13.99827 19.93298 0.06875 34.00000 Natural Population -------------------------------------------------------- Core 13.99827 ( 99.9877% of 14) Valence 19.93298 ( 99.6649% of 20) Natural Minimal Basis 33.93125 ( 99.7978% of 34) Natural Rydberg Basis 0.06875 ( 0.2022% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.69)3p( 4.06)4S( 0.01)3d( 0.02)4p( 0.02) C 2 [core]2S( 1.19)2p( 3.64) H 3 1S( 0.74) H 4 1S( 0.76) H 5 1S( 0.76) C 6 [core]2S( 1.19)2p( 3.64) H 7 1S( 0.76) H 8 1S( 0.74) H 9 1S( 0.76) 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 33.87647 0.12353 7 8 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99826 ( 99.988% of 14) Valence Lewis 19.87821 ( 99.391% of 20) ================== ============================ Total Lewis 33.87647 ( 99.637% of 34) ----------------------------------------------------- Valence non-Lewis 0.09465 ( 0.278% of 34) Rydberg non-Lewis 0.02888 ( 0.085% of 34) ================== ============================ Total non-Lewis 0.12353 ( 0.363% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99110) BD ( 1) S 1 - C 2 ( 46.30%) 0.6805* S 1 s( 15.18%)p 5.55( 84.17%)d 0.04( 0.65%) 0.0000 0.0001 0.3864 -0.0496 0.0003 0.0000 0.0000 0.0000 0.0000 0.7002 -0.0676 -0.0001 -0.5888 0.0135 0.0000 0.0000 -0.0718 -0.0314 0.0191 ( 53.70%) 0.7328* C 2 s( 22.42%)p 3.46( 77.48%)d 0.00( 0.10%) 0.0003 0.4734 0.0096 -0.0032 0.0000 0.0000 -0.6889 0.0139 0.5476 0.0071 0.0000 0.0000 -0.0268 -0.0171 0.0033 2. (1.99110) BD ( 1) S 1 - C 6 ( 46.30%) 0.6805* S 1 s( 15.18%)p 5.55( 84.17%)d 0.04( 0.65%) 0.0000 0.0001 0.3864 -0.0496 0.0003 0.0000 0.0000 0.0000 0.0000 -0.7002 0.0676 -0.0001 -0.5888 0.0135 0.0000 0.0000 0.0718 -0.0314 0.0191 ( 53.70%) 0.7328* C 6 s( 22.42%)p 3.46( 77.48%)d 0.00( 0.10%) 0.0003 0.4734 0.0096 -0.0032 0.0000 0.0000 0.6889 -0.0139 0.5476 0.0071 0.0000 0.0000 0.0268 -0.0171 0.0033 3. (1.99076) BD ( 1) C 2 - H 3 ( 62.87%) 0.7929* C 2 s( 25.21%)p 2.97( 74.74%)d 0.00( 0.05%) 0.0000 0.5020 -0.0063 0.0006 0.0000 0.0000 0.7222 0.0021 0.4752 -0.0063 0.0000 0.0000 0.0186 -0.0127 0.0018 ( 37.13%) 0.6094* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0000 -0.0186 -0.0108 4. (1.99671) BD ( 1) C 2 - H 4 ( 62.48%) 0.7904* C 2 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) 0.0001 0.5116 -0.0016 0.0010 0.7069 0.0035 -0.0354 0.0101 -0.4865 -0.0052 -0.0015 -0.0179 0.0006 0.0124 -0.0013 ( 37.52%) 0.6126* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0050 -0.0177 -0.0004 0.0118 5. (1.99671) BD ( 1) C 2 - H 5 ( 62.48%) 0.7904* C 2 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) -0.0001 -0.5116 0.0016 -0.0010 0.7069 0.0035 0.0354 -0.0101 0.4865 0.0052 -0.0015 -0.0179 -0.0006 -0.0124 0.0013 ( 37.52%) 0.6126* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0050 -0.0177 0.0004 -0.0118 6. (1.99671) BD ( 1) C 6 - H 7 ( 62.48%) 0.7904* C 6 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) 0.0001 0.5116 -0.0016 0.0010 0.7069 0.0035 0.0354 -0.0101 -0.4865 -0.0052 0.0015 -0.0179 -0.0006 0.0124 -0.0013 ( 37.52%) 0.6126* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0050 -0.0177 0.0004 0.0118 7. (1.99076) BD ( 1) C 6 - H 8 ( 62.87%) 0.7929* C 6 s( 25.21%)p 2.97( 74.74%)d 0.00( 0.05%) 0.0000 0.5020 -0.0063 0.0006 0.0000 0.0000 -0.7222 -0.0021 0.4752 -0.0063 0.0000 0.0000 -0.0186 -0.0127 0.0018 ( 37.13%) 0.6094* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0000 0.0186 -0.0108 8. (1.99671) BD ( 1) C 6 - H 9 ( 62.48%) 0.7904* C 6 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) -0.0001 -0.5116 0.0016 -0.0010 0.7069 0.0035 -0.0354 0.0101 0.4865 0.0052 0.0015 -0.0179 0.0006 -0.0124 0.0013 ( 37.52%) 0.6126* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0050 -0.0177 -0.0004 -0.0118 9. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99956) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 3) S 1 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 12. (1.99991) CR ( 4) S 1 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 13. (1.99992) CR ( 5) S 1 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 14. (1.99945) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99945) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.98718) LP ( 1) S 1 s( 70.08%)p 0.43( 29.90%)d 0.00( 0.01%) 0.0000 -0.0002 0.8369 0.0221 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5468 0.0050 0.0000 0.0000 0.0000 0.0046 -0.0112 17. (1.94047) LP ( 2) S 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0000 18. (0.00390) RY*( 1) S 1 s( 26.06%)p 0.33( 8.53%)d 2.51( 65.41%) 0.0000 0.0000 0.0139 0.5101 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0369 0.2897 0.0000 0.0000 0.0000 0.5448 0.5977 19. (0.00389) RY*( 2) S 1 s( 0.00%)p 1.00( 73.75%)d 0.36( 26.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0333 0.8582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5123 0.0000 0.0000 0.0000 20. (0.00123) RY*( 3) S 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 21. (0.00070) RY*( 4) S 1 s( 0.00%)p 1.00( 1.78%)d55.07( 98.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1090 0.0771 0.0000 0.0000 0.0000 0.0000 0.0000 0.9910 0.0000 0.0000 22. (0.00024) RY*( 5) S 1 s( 47.54%)p 0.97( 46.20%)d 0.13( 6.26%) 0.0000 0.0000 0.0247 0.6872 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0644 -0.6767 0.0000 0.0000 0.0000 -0.0161 -0.2497 23. (0.00007) RY*( 6) S 1 s( 0.00%)p 1.00( 99.25%)d 0.01( 0.75%) 24. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 26.27%)d 2.81( 73.73%) 25. (0.00000) RY*( 8) S 1 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.01%) 26. (0.00001) RY*( 9) S 1 s( 21.69%)p 1.01( 21.91%)d 2.60( 56.40%) 27. (0.00000) RY*(10) S 1 s( 4.36%)p 5.50( 23.99%)d16.42( 71.64%) 28. (0.00198) RY*( 1) C 2 s( 36.83%)p 1.36( 50.13%)d 0.35( 13.04%) 0.0000 -0.0133 0.6058 0.0343 0.0000 0.0000 0.0180 0.7053 0.0013 -0.0593 0.0000 0.0000 -0.1802 0.1637 0.2666 29. (0.00123) RY*( 2) C 2 s( 0.00%)p 1.00( 39.83%)d 1.51( 60.17%) 0.0000 0.0000 0.0000 0.0000 -0.0165 0.6309 0.0000 0.0000 0.0000 0.0000 0.5247 -0.5713 0.0000 0.0000 0.0000 30. (0.00051) RY*( 3) C 2 s( 2.24%)p42.58( 95.29%)d 1.10( 2.47%) 0.0000 0.0043 0.1209 0.0880 0.0000 0.0000 0.0111 0.0357 -0.0087 0.9754 0.0000 0.0000 -0.0211 -0.1081 -0.1121 31. (0.00009) RY*( 4) C 2 s( 5.20%)p 6.26( 32.57%)d11.96( 62.22%) 32. (0.00000) RY*( 5) C 2 s( 54.99%)p 0.34( 18.79%)d 0.48( 26.23%) 33. (0.00001) RY*( 6) C 2 s( 0.00%)p 1.00( 40.87%)d 1.45( 59.13%) 34. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 19.36%)d 4.16( 80.64%) 35. (0.00001) RY*( 8) C 2 s( 0.10%)p 9.52( 0.95%)d99.99( 98.95%) 36. (0.00001) RY*( 9) C 2 s( 1.86%)p 0.76( 1.41%)d51.96( 96.73%) 37. (0.00000) RY*(10) C 2 s( 98.80%)p 0.01( 1.02%)d 0.00( 0.18%) 38. (0.00079) RY*( 1) H 3 s( 97.06%)p 0.03( 2.94%) -0.0010 0.9852 0.0000 -0.0991 0.1400 39. (0.00007) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 40. (0.00006) RY*( 3) H 3 s( 2.81%)p34.64( 97.19%) 41. (0.00001) RY*( 4) H 3 s( 0.18%)p99.99( 99.82%) 42. (0.00222) RY*( 1) H 4 s( 98.37%)p 0.02( 1.63%) -0.0047 0.9918 0.0542 -0.1014 0.0558 43. (0.00005) RY*( 2) H 4 s( 1.03%)p96.23( 98.97%) 44. (0.00005) RY*( 3) H 4 s( 0.59%)p99.99( 99.41%) 45. (0.00000) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 46. (0.00222) RY*( 1) H 5 s( 98.37%)p 0.02( 1.63%) -0.0047 0.9918 -0.0542 -0.1014 0.0558 47. (0.00005) RY*( 2) H 5 s( 1.03%)p96.23( 98.97%) 48. (0.00005) RY*( 3) H 5 s( 0.59%)p99.99( 99.41%) 49. (0.00000) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 50. (0.00198) RY*( 1) C 6 s( 36.83%)p 1.36( 50.13%)d 0.35( 13.04%) 0.0000 -0.0133 0.6058 0.0343 0.0000 0.0000 -0.0180 -0.7053 0.0013 -0.0593 0.0000 0.0000 0.1802 0.1637 0.2666 51. (0.00123) RY*( 2) C 6 s( 0.00%)p 1.00( 39.83%)d 1.51( 60.17%) 0.0000 0.0000 0.0000 0.0000 -0.0165 0.6309 0.0000 0.0000 0.0000 0.0000 -0.5247 -0.5713 0.0000 0.0000 0.0000 52. (0.00051) RY*( 3) C 6 s( 2.24%)p42.58( 95.29%)d 1.10( 2.47%) 0.0000 0.0043 0.1209 0.0880 0.0000 0.0000 -0.0111 -0.0357 -0.0087 0.9754 0.0000 0.0000 0.0211 -0.1081 -0.1121 53. (0.00009) RY*( 4) C 6 s( 5.20%)p 6.26( 32.57%)d11.96( 62.22%) 54. (0.00000) RY*( 5) C 6 s( 54.99%)p 0.34( 18.79%)d 0.48( 26.23%) 55. (0.00001) RY*( 6) C 6 s( 0.00%)p 1.00( 40.87%)d 1.45( 59.13%) 56. (0.00000) RY*( 7) C 6 s( 0.00%)p 1.00( 19.36%)d 4.16( 80.64%) 57. (0.00001) RY*( 8) C 6 s( 0.10%)p 9.52( 0.95%)d99.99( 98.95%) 58. (0.00001) RY*( 9) C 6 s( 1.86%)p 0.76( 1.41%)d51.96( 96.73%) 59. (0.00000) RY*(10) C 6 s( 98.80%)p 0.01( 1.02%)d 0.00( 0.18%) 60. (0.00222) RY*( 1) H 7 s( 98.37%)p 0.02( 1.63%) -0.0047 0.9918 0.0542 0.1014 0.0558 61. (0.00005) RY*( 2) H 7 s( 1.03%)p96.23( 98.97%) 62. (0.00005) RY*( 3) H 7 s( 0.59%)p99.99( 99.41%) 63. (0.00000) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 64. (0.00079) RY*( 1) H 8 s( 97.06%)p 0.03( 2.94%) -0.0010 0.9852 0.0000 0.0991 0.1400 65. (0.00007) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 66. (0.00006) RY*( 3) H 8 s( 2.81%)p34.64( 97.19%) 67. (0.00001) RY*( 4) H 8 s( 0.18%)p99.99( 99.82%) 68. (0.00222) RY*( 1) H 9 s( 98.37%)p 0.02( 1.63%) -0.0047 0.9918 -0.0542 0.1014 0.0558 69. (0.00005) RY*( 2) H 9 s( 1.03%)p96.23( 98.97%) 70. (0.00005) RY*( 3) H 9 s( 0.59%)p99.99( 99.41%) 71. (0.00000) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 72. (0.00898) BD*( 1) S 1 - C 2 ( 53.70%) 0.7328* S 1 s( 15.18%)p 5.55( 84.17%)d 0.04( 0.65%) 0.0000 0.0001 0.3864 -0.0496 0.0003 0.0000 0.0000 0.0000 0.0000 0.7002 -0.0676 -0.0001 -0.5888 0.0135 0.0000 0.0000 -0.0718 -0.0314 0.0191 ( 46.30%) -0.6805* C 2 s( 22.42%)p 3.46( 77.48%)d 0.00( 0.10%) 0.0003 0.4734 0.0096 -0.0032 0.0000 0.0000 -0.6889 0.0139 0.5476 0.0071 0.0000 0.0000 -0.0268 -0.0171 0.0033 73. (0.00898) BD*( 1) S 1 - C 6 ( 53.70%) 0.7328* S 1 s( 15.18%)p 5.55( 84.17%)d 0.04( 0.65%) 0.0000 0.0001 0.3864 -0.0496 0.0003 0.0000 0.0000 0.0000 0.0000 -0.7002 0.0676 -0.0001 -0.5888 0.0135 0.0000 0.0000 0.0718 -0.0314 0.0191 ( 46.30%) -0.6805* C 6 s( 22.42%)p 3.46( 77.48%)d 0.00( 0.10%) 0.0003 0.4734 0.0096 -0.0032 0.0000 0.0000 0.6889 -0.0139 0.5476 0.0071 0.0000 0.0000 0.0268 -0.0171 0.0033 74. (0.00490) BD*( 1) C 2 - H 3 ( 37.13%) 0.6094* C 2 s( 25.21%)p 2.97( 74.74%)d 0.00( 0.05%) 0.0000 -0.5020 0.0063 -0.0006 0.0000 0.0000 -0.7222 -0.0021 -0.4752 0.0063 0.0000 0.0000 -0.0186 0.0127 -0.0018 ( 62.87%) -0.7929* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0000 0.0186 0.0108 75. (0.01672) BD*( 1) C 2 - H 4 ( 37.52%) 0.6126* C 2 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) -0.0001 -0.5116 0.0016 -0.0010 -0.7069 -0.0035 0.0354 -0.0101 0.4865 0.0052 0.0015 0.0179 -0.0006 -0.0124 0.0013 ( 62.48%) -0.7904* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0050 0.0177 0.0004 -0.0118 76. (0.01672) BD*( 1) C 2 - H 5 ( 37.52%) 0.6126* C 2 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) 0.0001 0.5116 -0.0016 0.0010 -0.7069 -0.0035 -0.0354 0.0101 -0.4865 -0.0052 0.0015 0.0179 0.0006 0.0124 -0.0013 ( 62.48%) -0.7904* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0050 0.0177 -0.0004 0.0118 77. (0.01672) BD*( 1) C 6 - H 7 ( 37.52%) 0.6126* C 6 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) -0.0001 -0.5116 0.0016 -0.0010 -0.7069 -0.0035 -0.0354 0.0101 0.4865 0.0052 -0.0015 0.0179 0.0006 -0.0124 0.0013 ( 62.48%) -0.7904* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0050 0.0177 -0.0004 -0.0118 78. (0.00490) BD*( 1) C 6 - H 8 ( 37.13%) 0.6094* C 6 s( 25.21%)p 2.97( 74.74%)d 0.00( 0.05%) 0.0000 -0.5020 0.0063 -0.0006 0.0000 0.0000 0.7222 0.0021 -0.4752 0.0063 0.0000 0.0000 0.0186 0.0127 -0.0018 ( 62.87%) -0.7929* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0000 -0.0186 0.0108 79. (0.01672) BD*( 1) C 6 - H 9 ( 37.52%) 0.6126* C 6 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) 0.0001 0.5116 -0.0016 0.0010 -0.7069 -0.0035 0.0354 -0.0101 -0.4865 -0.0052 -0.0015 0.0179 -0.0006 0.0124 -0.0013 ( 62.48%) -0.7904* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0050 0.0177 0.0004 0.0118 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - C 2 130.2 90.0 132.3 90.0 2.1 -- -- -- 2. BD ( 1) S 1 - C 6 130.2 270.0 132.3 270.0 2.1 -- -- -- 4. BD ( 1) C 2 - H 4 125.1 359.2 124.7 358.0 1.1 -- -- -- 5. BD ( 1) C 2 - H 5 125.1 180.8 124.7 182.0 1.1 -- -- -- 6. BD ( 1) C 6 - H 7 125.1 0.8 124.7 2.0 1.1 -- -- -- 8. BD ( 1) C 6 - H 9 125.1 179.2 124.7 178.0 1.1 -- -- -- 16. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2) S 1 -- -- 90.0 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) S 1 - C 2 / 50. RY*( 1) C 6 0.70 1.68 0.031 1. BD ( 1) S 1 - C 2 / 78. BD*( 1) C 6 - H 8 1.38 1.03 0.034 2. BD ( 1) S 1 - C 6 / 28. RY*( 1) C 2 0.70 1.68 0.031 2. BD ( 1) S 1 - C 6 / 74. BD*( 1) C 2 - H 3 1.38 1.03 0.034 3. BD ( 1) C 2 - H 3 / 18. RY*( 1) S 1 0.87 1.21 0.029 3. BD ( 1) C 2 - H 3 / 73. BD*( 1) S 1 - C 6 1.50 0.69 0.029 4. BD ( 1) C 2 - H 4 / 19. RY*( 2) S 1 0.52 1.00 0.020 5. BD ( 1) C 2 - H 5 / 19. RY*( 2) S 1 0.52 1.00 0.020 6. BD ( 1) C 6 - H 7 / 19. RY*( 2) S 1 0.52 1.00 0.020 7. BD ( 1) C 6 - H 8 / 18. RY*( 1) S 1 0.87 1.21 0.029 7. BD ( 1) C 6 - H 8 / 72. BD*( 1) S 1 - C 2 1.50 0.69 0.029 8. BD ( 1) C 6 - H 9 / 19. RY*( 2) S 1 0.52 1.00 0.020 14. CR ( 1) C 2 / 38. RY*( 1) H 3 0.51 10.77 0.066 14. CR ( 1) C 2 / 72. BD*( 1) S 1 - C 2 0.81 10.27 0.081 15. CR ( 1) C 6 / 64. RY*( 1) H 8 0.51 10.77 0.066 15. CR ( 1) C 6 / 73. BD*( 1) S 1 - C 6 0.81 10.27 0.081 16. LP ( 1) S 1 / 75. BD*( 1) C 2 - H 4 0.79 1.06 0.026 16. LP ( 1) S 1 / 76. BD*( 1) C 2 - H 5 0.79 1.06 0.026 16. LP ( 1) S 1 / 77. BD*( 1) C 6 - H 7 0.79 1.06 0.026 16. LP ( 1) S 1 / 79. BD*( 1) C 6 - H 9 0.79 1.06 0.026 17. LP ( 2) S 1 / 75. BD*( 1) C 2 - H 4 3.73 0.68 0.045 17. LP ( 2) S 1 / 76. BD*( 1) C 2 - H 5 3.73 0.68 0.045 17. LP ( 2) S 1 / 77. BD*( 1) C 6 - H 7 3.73 0.68 0.045 17. LP ( 2) S 1 / 79. BD*( 1) C 6 - H 9 3.73 0.68 0.045 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6S) 1. BD ( 1) S 1 - C 2 1.99110 -0.57763 78(v),50(v) 2. BD ( 1) S 1 - C 6 1.99110 -0.57763 74(v),28(v) 3. BD ( 1) C 2 - H 3 1.99076 -0.51741 73(v),18(v) 4. BD ( 1) C 2 - H 4 1.99671 -0.51837 19(v) 5. BD ( 1) C 2 - H 5 1.99671 -0.51837 19(v) 6. BD ( 1) C 6 - H 7 1.99671 -0.51837 19(v) 7. BD ( 1) C 6 - H 8 1.99076 -0.51741 72(v),18(v) 8. BD ( 1) C 6 - H 9 1.99671 -0.51837 19(v) 9. CR ( 1) S 1 2.00000 -87.93047 10. CR ( 2) S 1 1.99956 -8.64652 11. CR ( 3) S 1 1.99998 -5.87875 12. CR ( 4) S 1 1.99991 -5.88739 13. CR ( 5) S 1 1.99992 -5.88466 14. CR ( 1) C 2 1.99945 -10.09772 72(g),38(v) 15. CR ( 1) C 6 1.99945 -10.09772 73(g),64(v) 16. LP ( 1) S 1 1.98718 -0.60733 75(v),76(v),77(v),79(v) 17. LP ( 2) S 1 1.94047 -0.22285 75(v),76(v),77(v),79(v) 18. RY*( 1) S 1 0.00390 0.69364 19. RY*( 2) S 1 0.00389 0.48183 20. RY*( 3) S 1 0.00123 0.89849 21. RY*( 4) S 1 0.00070 1.08956 22. RY*( 5) S 1 0.00024 0.45455 23. RY*( 6) S 1 0.00007 0.40086 24. RY*( 7) S 1 0.00000 0.81300 25. RY*( 8) S 1 0.00000 3.91835 26. RY*( 9) S 1 0.00001 0.84944 27. RY*( 10) S 1 0.00000 0.81423 28. RY*( 1) C 2 0.00198 1.09822 29. RY*( 2) C 2 0.00123 1.53979 30. RY*( 3) C 2 0.00051 0.68831 31. RY*( 4) C 2 0.00009 1.54548 32. RY*( 5) C 2 0.00000 1.27585 33. RY*( 6) C 2 0.00001 1.34971 34. RY*( 7) C 2 0.00000 2.11620 35. RY*( 8) C 2 0.00001 2.09908 36. RY*( 9) C 2 0.00001 2.33517 37. RY*( 10) C 2 0.00000 4.22743 38. RY*( 1) H 3 0.00079 0.67317 39. RY*( 2) H 3 0.00007 2.28054 40. RY*( 3) H 3 0.00006 2.24876 41. RY*( 4) H 3 0.00001 2.96737 42. RY*( 1) H 4 0.00222 0.65418 43. RY*( 2) H 4 0.00005 2.29703 44. RY*( 3) H 4 0.00005 2.28274 45. RY*( 4) H 4 0.00000 2.95902 46. RY*( 1) H 5 0.00222 0.65418 47. RY*( 2) H 5 0.00005 2.29703 48. RY*( 3) H 5 0.00005 2.28274 49. RY*( 4) H 5 0.00000 2.95902 50. RY*( 1) C 6 0.00198 1.09822 51. RY*( 2) C 6 0.00123 1.53979 52. RY*( 3) C 6 0.00051 0.68831 53. RY*( 4) C 6 0.00009 1.54548 54. RY*( 5) C 6 0.00000 1.27585 55. RY*( 6) C 6 0.00001 1.34971 56. RY*( 7) C 6 0.00000 2.11620 57. RY*( 8) C 6 0.00001 2.09908 58. RY*( 9) C 6 0.00001 2.33517 59. RY*( 10) C 6 0.00000 4.22743 60. RY*( 1) H 7 0.00222 0.65418 61. RY*( 2) H 7 0.00005 2.29703 62. RY*( 3) H 7 0.00005 2.28274 63. RY*( 4) H 7 0.00000 2.95902 64. RY*( 1) H 8 0.00079 0.67317 65. RY*( 2) H 8 0.00007 2.28054 66. RY*( 3) H 8 0.00006 2.24876 67. RY*( 4) H 8 0.00001 2.96737 68. RY*( 1) H 9 0.00222 0.65418 69. RY*( 2) H 9 0.00005 2.29703 70. RY*( 3) H 9 0.00005 2.28274 71. RY*( 4) H 9 0.00000 2.95902 72. BD*( 1) S 1 - C 2 0.00898 0.17114 73. BD*( 1) S 1 - C 6 0.00898 0.17114 74. BD*( 1) C 2 - H 3 0.00490 0.45556 75. BD*( 1) C 2 - H 4 0.01672 0.45226 76. BD*( 1) C 2 - H 5 0.01672 0.45226 77. BD*( 1) C 6 - H 7 0.01672 0.45226 78. BD*( 1) C 6 - H 8 0.00490 0.45556 79. BD*( 1) C 6 - H 9 0.01672 0.45226 ------------------------------- Total Lewis 33.87647 ( 99.6367%) Valence non-Lewis 0.09465 ( 0.2784%) Rydberg non-Lewis 0.02888 ( 0.0849%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-266|SP|RB3LYP|6-31G(d,p)|C2H6S1|SL7211|05-M ar-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||s2 mo| |0,1|S,0,0.,0.,0.66292305|C,0,0.,1.39463111,-0.51511604|H,0,0.,2.31262 618,0.07642201|H,0,0.89410507,1.38145311,-1.14455609|H,0,-0.89410507,1 .38145311,-1.14455609|C,0,0.,-1.39463111,-0.51511604|H,0,0.89410507,-1 .38145311,-1.14455609|H,0,0.,-2.31262618,0.07642201|H,0,-0.89410507,-1 .38145311,-1.14455609||Version=EM64W-G09RevD.01|State=1-A1|HF=-478.022 3054|RMSD=7.854e-009|Dipole=0.,0.,-0.6761576|Quadrupole=-1.2789322,2.2 989932,-1.020061,0.,0.,0.|PG=C02V [C2(S1),SGV(C2H2),X(H4)]||@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 14:07:12 2014.