Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4956. 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 17-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2412\Desktop\3rdyearlab\project\LY_SCH33_pop_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ult rafine scf=conver=9 ---------------------------------------------------------------------- 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=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- S(CH3)3+ population ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.64413 -0.26546 H -0.89107 2.16969 0.08287 H 0.89107 2.16969 0.08287 H 0. 1.54882 -1.35269 C -1.42386 -0.82207 -0.26546 H -1.43347 -1.85653 0.08287 H -2.32454 -0.31316 0.08287 H -1.34132 -0.77441 -1.35269 C 1.42386 -0.82207 -0.26546 H 2.32454 -0.31316 0.08287 H 1.43347 -1.85653 0.08287 H 1.34132 -0.77441 -1.35269 S 0. 0. 0.5212 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644131 -0.265465 2 1 0 -0.891068 2.169692 0.082866 3 1 0 0.891068 2.169692 0.082866 4 1 0 0.000000 1.548823 -1.352687 5 6 0 -1.423859 -0.822066 -0.265465 6 1 0 -1.433475 -1.856533 0.082866 7 1 0 -2.324542 -0.313159 0.082866 8 1 0 -1.341320 -0.774411 -1.352687 9 6 0 1.423859 -0.822066 -0.265465 10 1 0 2.324542 -0.313159 0.082866 11 1 0 1.433475 -1.856533 0.082866 12 1 0 1.341320 -0.774411 -1.352687 13 16 0 0.000000 0.000000 0.521202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091581 1.782135 0.000000 4 H 1.091392 1.800081 1.800081 0.000000 5 C 2.847719 3.058728 3.798794 2.971622 0.000000 6 H 3.798794 4.062598 4.649085 3.963851 1.091581 7 H 3.058728 2.866950 4.062598 3.306249 1.091581 8 H 2.971622 3.306249 3.963851 2.682639 1.091392 9 C 2.847719 3.798794 3.058728 2.971622 2.847719 10 H 3.058728 4.062598 2.866950 3.306249 3.798794 11 H 3.798794 4.649085 4.062598 3.963851 3.058728 12 H 2.971622 3.963851 3.306249 2.682639 2.971622 13 S 1.822639 2.386149 2.386149 2.431114 1.822639 6 7 8 9 10 6 H 0.000000 7 H 1.782135 0.000000 8 H 1.800081 1.800081 0.000000 9 C 3.058728 3.798794 2.971622 0.000000 10 H 4.062598 4.649085 3.963851 1.091581 0.000000 11 H 2.866950 4.062598 3.306249 1.091581 1.782135 12 H 3.306249 3.963851 2.682639 1.091392 1.800081 13 S 2.386149 2.386149 2.431114 1.822639 2.386149 11 12 13 11 H 0.000000 12 H 1.800081 0.000000 13 S 2.386149 2.431114 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 1.644131 -0.265465 2 1 0 -0.891068 2.169692 0.082866 3 1 0 0.891068 2.169692 0.082866 4 1 0 0.000000 1.548823 -1.352687 5 6 0 -1.423859 -0.822066 -0.265465 6 1 0 -1.433475 -1.856533 0.082866 7 1 0 -2.324542 -0.313159 0.082866 8 1 0 -1.341320 -0.774411 -1.352687 9 6 0 1.423859 -0.822066 -0.265465 10 1 0 2.324542 -0.313159 0.082866 11 1 0 1.433475 -1.856533 0.082866 12 1 0 1.341320 -0.774411 -1.352687 13 16 0 0.000000 0.000000 0.521202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072295 5.9072295 3.6665614 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 185.9418115470 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= 4.73D-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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683272996 A.U. after 13 cycles NFock= 13 Conv=0.25D-09 -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 -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09931 -0.05808 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25273 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48795 0.48795 0.56394 Alpha virt. eigenvalues -- 0.58600 0.59307 0.59307 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71072 0.71072 0.71732 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10801 1.10801 1.21620 1.24093 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39900 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81888 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89732 1.91315 1.91315 Alpha virt. eigenvalues -- 2.15000 2.15000 2.15225 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42226 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63300 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18694 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22616 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20641 4.23994 4.23994 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (A1)--O Eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 1 1 C 1S 0.00001 0.00000 0.81074 0.57328 -0.00020 2 2S 0.00009 0.00000 0.04076 0.02895 -0.00035 3 2PX 0.00000 0.00012 0.00000 0.00000 0.00000 4 2PY -0.00010 0.00000 -0.00058 -0.00025 0.00066 5 2PZ 0.00004 0.00000 0.00022 0.00015 -0.00021 6 3S -0.00004 0.00000 -0.01260 -0.01050 0.00524 7 3PX 0.00000 -0.00084 0.00000 0.00000 0.00000 8 3PY 0.00030 0.00000 0.00105 0.00169 -0.00443 9 3PZ 0.00000 0.00000 -0.00012 -0.00060 0.00013 10 4XX 0.00005 0.00000 -0.00723 -0.00516 -0.00042 11 4YY -0.00005 0.00000 -0.00746 -0.00548 -0.00057 12 4ZZ 0.00003 0.00000 -0.00730 -0.00520 -0.00049 13 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00004 0.00000 0.00011 0.00011 0.00030 16 2 H 1S -0.00005 -0.00005 -0.00011 -0.00005 0.00000 17 2S -0.00023 -0.00067 0.00178 0.00123 0.00174 18 3PX -0.00003 -0.00001 -0.00015 -0.00008 0.00016 19 3PY 0.00003 0.00008 0.00003 0.00002 -0.00015 20 3PZ 0.00000 0.00002 0.00005 0.00005 0.00005 21 3 H 1S -0.00005 0.00005 -0.00011 -0.00005 0.00000 22 2S -0.00023 0.00067 0.00178 0.00123 0.00174 23 3PX 0.00003 -0.00001 0.00015 0.00008 -0.00016 24 3PY 0.00003 -0.00008 0.00003 0.00002 -0.00015 25 3PZ 0.00000 -0.00002 0.00005 0.00005 0.00005 26 4 H 1S -0.00003 0.00000 -0.00005 -0.00002 -0.00028 27 2S -0.00017 0.00000 0.00221 0.00090 0.00123 28 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 29 3PY 0.00003 0.00000 -0.00008 0.00003 -0.00020 30 3PZ -0.00004 0.00000 -0.00011 -0.00012 0.00021 31 5 C 1S 0.00001 0.70212 -0.40537 0.57328 -0.00020 32 2S 0.00009 0.03530 -0.02038 0.02895 -0.00035 33 2PX 0.00009 0.00047 -0.00020 0.00022 -0.00057 34 2PY 0.00005 0.00020 -0.00024 0.00012 -0.00033 35 2PZ 0.00004 0.00019 -0.00011 0.00015 -0.00021 36 3S -0.00004 -0.01091 0.00630 -0.01050 0.00524 37 3PX -0.00026 -0.00100 0.00009 -0.00146 0.00384 38 3PY -0.00015 -0.00009 0.00089 -0.00084 0.00222 39 3PZ 0.00000 -0.00010 0.00006 -0.00060 0.00013 40 4XX -0.00002 -0.00641 0.00371 -0.00540 -0.00053 41 4YY 0.00002 -0.00632 0.00364 -0.00524 -0.00046 42 4ZZ 0.00003 -0.00632 0.00365 -0.00520 -0.00049 43 4XY -0.00005 -0.00010 0.00005 -0.00016 -0.00007 44 4XZ -0.00003 -0.00009 0.00005 -0.00009 -0.00026 45 4YZ -0.00002 -0.00005 0.00003 -0.00005 -0.00015 46 6 H 1S -0.00005 -0.00007 0.00010 -0.00005 0.00000 47 2S -0.00023 0.00188 -0.00031 0.00123 0.00174 48 3PX -0.00001 0.00007 0.00003 0.00002 0.00005 49 3PY -0.00004 -0.00011 0.00011 -0.00008 0.00022 50 3PZ 0.00000 0.00003 -0.00004 0.00005 0.00005 51 7 H 1S -0.00005 -0.00012 0.00001 -0.00005 0.00000 52 2S -0.00023 0.00121 -0.00147 0.00123 0.00174 53 3PX -0.00004 -0.00013 -0.00001 -0.00006 0.00021 54 3PY 0.00001 0.00008 -0.00009 0.00006 -0.00007 55 3PZ 0.00000 0.00005 -0.00001 0.00005 0.00005 56 8 H 1S -0.00003 -0.00005 0.00003 -0.00002 -0.00028 57 2S -0.00017 0.00191 -0.00110 0.00090 0.00123 58 3PX -0.00003 0.00008 0.00000 -0.00003 0.00017 59 3PY -0.00001 0.00000 -0.00007 -0.00001 0.00010 60 3PZ -0.00004 -0.00010 0.00006 -0.00012 0.00021 61 9 C 1S 0.00001 -0.70212 -0.40537 0.57328 -0.00020 62 2S 0.00009 -0.03530 -0.02038 0.02895 -0.00035 63 2PX -0.00009 0.00047 0.00020 -0.00022 0.00057 64 2PY 0.00005 -0.00020 -0.00024 0.00012 -0.00033 65 2PZ 0.00004 -0.00019 -0.00011 0.00015 -0.00021 66 3S -0.00004 0.01091 0.00630 -0.01050 0.00524 67 3PX 0.00026 -0.00100 -0.00009 0.00146 -0.00384 68 3PY -0.00015 0.00009 0.00089 -0.00084 0.00222 69 3PZ 0.00000 0.00010 0.00006 -0.00060 0.00013 70 4XX -0.00002 0.00641 0.00371 -0.00540 -0.00053 71 4YY 0.00002 0.00632 0.00364 -0.00524 -0.00046 72 4ZZ 0.00003 0.00632 0.00365 -0.00520 -0.00049 73 4XY 0.00005 -0.00010 -0.00005 0.00016 0.00007 74 4XZ 0.00003 -0.00009 -0.00005 0.00009 0.00026 75 4YZ -0.00002 0.00005 0.00003 -0.00005 -0.00015 76 10 H 1S -0.00005 0.00012 0.00001 -0.00005 0.00000 77 2S -0.00023 -0.00121 -0.00147 0.00123 0.00174 78 3PX 0.00004 -0.00013 0.00001 0.00006 -0.00021 79 3PY 0.00001 -0.00008 -0.00009 0.00006 -0.00007 80 3PZ 0.00000 -0.00005 -0.00001 0.00005 0.00005 81 11 H 1S -0.00005 0.00007 0.00010 -0.00005 0.00000 82 2S -0.00023 -0.00188 -0.00031 0.00123 0.00174 83 3PX 0.00001 0.00007 -0.00003 -0.00002 -0.00005 84 3PY -0.00004 0.00011 0.00011 -0.00008 0.00022 85 3PZ 0.00000 -0.00003 -0.00004 0.00005 0.00005 86 12 H 1S -0.00003 0.00005 0.00003 -0.00002 -0.00028 87 2S -0.00017 -0.00191 -0.00110 0.00090 0.00123 88 3PX 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0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00002 0.00000 0.00000 6 7 8 9 10 (E)--O (E)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 1 1 C 1S 0.00010 0.00000 0.00000 -0.07439 -0.16371 2 2S 0.00181 0.00000 -0.00056 0.14045 0.31742 3 2PX 0.00000 -0.00023 0.00000 0.00000 0.00000 4 2PY 0.00090 0.00000 -0.00045 -0.05916 -0.00517 5 2PZ -0.00059 0.00000 0.00006 0.02361 0.01463 6 3S -0.00443 0.00000 0.00101 0.11996 0.32353 7 3PX 0.00000 -0.00014 0.00000 0.00000 0.00000 8 3PY 0.00103 0.00000 -0.00072 -0.01529 -0.02152 9 3PZ -0.00031 0.00000 -0.00010 0.00771 0.00942 10 4XX 0.00014 0.00000 -0.00014 -0.00529 -0.00733 11 4YY -0.00120 0.00000 0.00084 0.00503 -0.00491 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 -0.00549 -0.00243 16 2 H 1S 0.00024 0.00004 -0.00010 0.03588 0.11193 17 2S 0.00204 -0.00120 0.00014 0.00091 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0.00010 0.00121 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00008 0.00016 0.00000 0.00000 0.00000 108 5XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 109 5YZ -0.00001 -0.00010 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21043 87 2S 0.08950 0.10205 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 0.00145 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 -0.01242 0.00005 0.00002 0.00001 100 4S 0.00204 0.01147 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 -0.01686 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 2.35106 93 2PX 0.00000 0.00000 2.05839 94 2PY 0.00000 0.00000 0.00000 2.05839 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.09494 96 3S 0.00030 -0.12575 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 -0.08920 100 4S 0.00237 -0.06948 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.00460 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00460 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01114 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 1.21260 97 3PX 0.00000 0.65308 98 3PY 0.00000 0.00000 0.65308 99 3PZ 0.00000 0.00000 0.00000 0.92393 100 4S 0.37355 0.00000 0.00000 0.00000 0.24137 101 4PX 0.00000 0.07787 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.07787 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.24136 0.00000 104 5XX -0.00099 0.00000 0.00000 0.00000 -0.00371 105 5YY -0.00099 0.00000 0.00000 0.00000 -0.00371 106 5ZZ -0.01923 0.00000 0.00000 0.00000 0.00089 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 0.03092 102 4PY 0.00000 0.03092 103 4PZ 0.00000 0.00000 0.16195 104 5XX 0.00000 0.00000 0.00000 0.00831 105 5YY 0.00000 0.00000 0.00000 -0.00153 0.00831 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 0.00397 107 5XY 0.00000 0.00861 108 5XZ 0.00000 0.00000 0.00792 109 5YZ 0.00000 0.00000 0.00000 0.00792 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69063 3 2PX 0.76062 4 2PY 0.60541 5 2PZ 0.72604 6 3S 0.71236 7 3PX 0.39818 8 3PY 0.25113 9 3PZ 0.35859 10 4XX -0.00821 11 4YY -0.00574 12 4ZZ -0.00668 13 4XY 0.00500 14 4XZ 0.00362 15 4YZ 0.00513 16 2 H 1S 0.51495 17 2S 0.25542 18 3PX 0.00604 19 3PY 0.00381 20 3PZ 0.00261 21 3 H 1S 0.51495 22 2S 0.25542 23 3PX 0.00604 24 3PY 0.00381 25 3PZ 0.00261 26 4 H 1S 0.51818 27 2S 0.26810 28 3PX 0.00211 29 3PY 0.00198 30 3PZ 0.00821 31 5 C 1S 1.99203 32 2S 0.69063 33 2PX 0.64421 34 2PY 0.72181 35 2PZ 0.72604 36 3S 0.71236 37 3PX 0.28789 38 3PY 0.36141 39 3PZ 0.35859 40 4XX -0.00673 41 4YY -0.00796 42 4ZZ -0.00668 43 4XY 0.00574 44 4XZ 0.00475 45 4YZ 0.00400 46 6 H 1S 0.51495 47 2S 0.25542 48 3PX 0.00213 49 3PY 0.00772 50 3PZ 0.00261 51 7 H 1S 0.51495 52 2S 0.25542 53 3PX 0.00660 54 3PY 0.00325 55 3PZ 0.00261 56 8 H 1S 0.51818 57 2S 0.26810 58 3PX 0.00201 59 3PY 0.00208 60 3PZ 0.00821 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.64421 64 2PY 0.72181 65 2PZ 0.72604 66 3S 0.71236 67 3PX 0.28789 68 3PY 0.36141 69 3PZ 0.35859 70 4XX -0.00673 71 4YY -0.00796 72 4ZZ -0.00668 73 4XY 0.00574 74 4XZ 0.00475 75 4YZ 0.00400 76 10 H 1S 0.51495 77 2S 0.25542 78 3PX 0.00660 79 3PY 0.00325 80 3PZ 0.00261 81 11 H 1S 0.51495 82 2S 0.25542 83 3PX 0.00213 84 3PY 0.00772 85 3PZ 0.00261 86 12 H 1S 0.51818 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 1.43319 97 3PX 0.90911 98 3PY 0.90911 99 3PZ 1.18083 100 4S 0.35912 101 4PX 0.11341 102 4PY 0.11341 103 4PZ 0.38372 104 5XX 0.01476 105 5YY 0.01476 106 5ZZ -0.01922 107 5XY 0.02888 108 5XZ 0.02341 109 5YZ 0.02341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162917 0.381890 0.381890 0.376171 -0.030112 0.002099 2 H 0.381890 0.462081 -0.014792 -0.018449 -0.000573 0.000001 3 H 0.381890 -0.014792 0.462081 -0.018449 0.002099 -0.000053 4 H 0.376171 -0.018449 -0.018449 0.492236 -0.004101 0.000005 5 C -0.030112 -0.000573 0.002099 -0.004101 5.162917 0.381890 6 H 0.002099 0.000001 -0.000053 0.000005 0.381890 0.462081 7 H -0.000573 0.001494 0.000001 -0.000283 0.381890 -0.014792 8 H -0.004101 -0.000283 0.000005 0.004024 0.376171 -0.018449 9 C -0.030112 0.002099 -0.000573 -0.004101 -0.030112 -0.000573 10 H -0.000573 0.000001 0.001494 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000053 0.000001 0.000005 -0.000573 0.001494 12 H -0.004101 0.000005 -0.000283 0.004024 -0.004101 -0.000283 13 S 0.250602 -0.030589 -0.030589 -0.032215 0.250602 -0.030589 7 8 9 10 11 12 1 C -0.000573 -0.004101 -0.030112 -0.000573 0.002099 -0.004101 2 H 0.001494 -0.000283 0.002099 0.000001 -0.000053 0.000005 3 H 0.000001 0.000005 -0.000573 0.001494 0.000001 -0.000283 4 H -0.000283 0.004024 -0.004101 -0.000283 0.000005 0.004024 5 C 0.381890 0.376171 -0.030112 0.002099 -0.000573 -0.004101 6 H -0.014792 -0.018449 -0.000573 0.000001 0.001494 -0.000283 7 H 0.462081 -0.018449 0.002099 -0.000053 0.000001 0.000005 8 H -0.018449 0.492236 -0.004101 0.000005 -0.000283 0.004024 9 C 0.002099 -0.004101 5.162917 0.381890 0.381890 0.376171 10 H -0.000053 0.000005 0.381890 0.462081 -0.014792 -0.018449 11 H 0.000001 -0.000283 0.381890 -0.014792 0.462081 -0.018449 12 H 0.000005 0.004024 0.376171 -0.018449 -0.018449 0.492236 13 S -0.030589 -0.032215 0.250602 -0.030589 -0.030589 -0.032215 13 1 C 0.250602 2 H -0.030589 3 H -0.030589 4 H -0.032215 5 C 0.250602 6 H -0.030589 7 H -0.030589 8 H -0.032215 9 C 0.250602 10 H -0.030589 11 H -0.030589 12 H -0.032215 13 S 14.971337 Mulliken charges: 1 1 C -0.488097 2 H 0.217168 3 H 0.217168 4 H 0.201415 5 C -0.488097 6 H 0.217168 7 H 0.217168 8 H 0.201415 9 C -0.488097 10 H 0.217168 11 H 0.217168 12 H 0.201415 13 S 0.557036 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147655 5 C 0.147655 9 C 0.147655 13 S 0.557036 Electronic spatial extent (au): = 413.9508 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8903 YY= -22.8903 ZZ= -30.6368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5822 YY= 2.5822 ZZ= -5.1643 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0072 ZZZ= -5.4632 XYY= 0.0000 XXY= -3.0072 XXZ= 0.7845 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7845 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2029 YYYY= -194.2029 ZZZZ= -76.3886 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5822 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7343 XXZZ= -50.5172 YYZZ= -50.5172 XXYZ= 2.5822 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859418115470D+02 E-N=-1.583507738985D+03 KE= 5.151295136940D+02 Symmetry A' KE= 4.360000729907D+02 Symmetry A" KE= 7.912944070335D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.167081 120.978256 2 (E)--O -10.418266 15.883048 3 (E)--O -10.418266 15.883048 4 (A1)--O -10.418259 15.882756 5 (A1)--O -8.225609 18.498355 6 (E)--O -6.188212 17.505053 7 (E)--O -6.188212 17.505053 8 (A1)--O -6.182100 17.520704 9 (A1)--O -1.069074 1.909478 10 (E)--O -0.920923 1.421194 11 (E)--O -0.920923 1.421194 12 (A1)--O -0.812074 1.816952 13 (A1)--O -0.668535 1.045135 14 (E)--O -0.662153 1.229684 15 (E)--O -0.662153 1.229684 16 (E)--O -0.622212 1.050849 17 (E)--O -0.622212 1.050849 18 (A2)--O -0.602685 1.076952 19 (E)--O -0.580610 1.397941 20 (E)--O -0.580610 1.397941 21 (A1)--O -0.515132 1.860633 22 (E)--V -0.176262 1.786041 23 (E)--V -0.176262 1.786041 24 (A1)--V -0.134277 2.058108 25 (A1)--V -0.099314 1.259459 26 (E)--V -0.058085 0.834205 27 (E)--V -0.058085 0.834205 28 (A1)--V -0.057530 0.916055 29 (E)--V -0.027757 1.093920 30 (E)--V -0.027757 1.093920 31 (E)--V -0.004926 1.016687 32 (E)--V -0.004926 1.016687 33 (A2)--V 0.013581 1.038281 34 (A1)--V 0.160855 2.140489 35 (E)--V 0.176150 2.096438 36 (E)--V 0.176150 2.096438 37 (E)--V 0.233687 1.721818 38 (E)--V 0.233687 1.721818 39 (A1)--V 0.252725 1.741879 40 (A1)--V 0.372672 2.079780 41 (E)--V 0.396436 1.912914 42 (E)--V 0.396436 1.912914 43 (A1)--V 0.455459 1.831635 44 (E)--V 0.487952 1.887075 45 (E)--V 0.487952 1.887075 46 (A1)--V 0.563945 2.278673 47 (A2)--V 0.585998 1.814182 48 (E)--V 0.593071 2.123103 49 (E)--V 0.593071 2.123103 50 (E)--V 0.650381 2.429875 51 (E)--V 0.650381 2.429875 52 (A1)--V 0.655218 2.418202 53 (A2)--V 0.669356 2.430608 54 (E)--V 0.710716 2.499004 55 (E)--V 0.710716 2.499004 56 (E)--V 0.717322 2.479698 57 (E)--V 0.717322 2.479698 58 (A1)--V 0.718401 2.508253 59 (E)--V 0.803891 2.776229 60 (E)--V 0.803891 2.776229 61 (A1)--V 1.092746 2.266897 62 (E)--V 1.108012 2.319163 63 (E)--V 1.108012 2.319163 64 (A2)--V 1.216197 2.475702 65 (E)--V 1.240932 2.512721 66 (E)--V 1.240932 2.512721 67 (E)--V 1.317308 2.585757 68 (E)--V 1.317308 2.585757 69 (A1)--V 1.399000 2.682190 70 (A1)--V 1.749365 3.571107 71 (E)--V 1.818884 2.881834 72 (E)--V 1.818884 2.881834 73 (A1)--V 1.825601 3.154451 74 (A2)--V 1.825742 2.832275 75 (E)--V 1.843954 3.127137 76 (E)--V 1.843954 3.127137 77 (E)--V 1.873097 3.216707 78 (E)--V 1.873097 3.216707 79 (A2)--V 1.897316 3.267728 80 (E)--V 1.913149 3.548143 81 (E)--V 1.913149 3.548143 82 (E)--V 2.149999 3.284841 83 (E)--V 2.149999 3.284841 84 (A2)--V 2.152246 3.250619 85 (A1)--V 2.153361 3.310265 86 (E)--V 2.163889 3.353575 87 (E)--V 2.163889 3.353575 88 (A1)--V 2.384631 3.474175 89 (E)--V 2.422255 3.506790 90 (E)--V 2.422255 3.506790 91 (E)--V 2.595259 3.785819 92 (E)--V 2.595259 3.785819 93 (A1)--V 2.621328 3.804479 94 (A2)--V 2.633004 3.774119 95 (E)--V 2.638854 3.793502 96 (E)--V 2.638854 3.793502 97 (A1)--V 2.937301 5.040736 98 (E)--V 2.990120 4.939150 99 (E)--V 2.990120 4.939150 100 (A1)--V 3.186944 5.071938 101 (E)--V 3.202439 5.067505 102 (E)--V 3.202439 5.067505 103 (A2)--V 3.218422 5.054075 104 (E)--V 3.226156 5.083293 105 (E)--V 3.226156 5.083293 106 (A1)--V 3.702373 12.397132 107 (A1)--V 4.206405 10.207298 108 (E)--V 4.239942 9.992084 109 (E)--V 4.239942 9.992084 Total kinetic energy from orbitals= 5.151295136940D+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: S(CH3)3+ population 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 -10.30668 2 C 1 S Val( 2S) 1.21218 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95246 4 C 1 S Ryd( 4S) 0.00002 4.06515 5 C 1 px Val( 2p) 1.31905 -0.32577 6 C 1 px Ryd( 3p) 0.00077 0.46829 7 C 1 py Val( 2p) 1.05350 -0.35267 8 C 1 py Ryd( 3p) 0.00208 0.43652 9 C 1 pz Val( 2p) 1.25254 -0.32722 10 C 1 pz Ryd( 3p) 0.00068 0.42904 11 C 1 dxy Ryd( 3d) 0.00042 2.07641 12 C 1 dxz Ryd( 3d) 0.00056 1.93127 13 C 1 dyz Ryd( 3d) 0.00099 1.82165 14 C 1 dx2y2 Ryd( 3d) 0.00106 1.91198 15 C 1 dz2 Ryd( 3d) 0.00077 2.25675 16 H 2 S Val( 1S) 0.70160 -0.09034 17 H 2 S Ryd( 2S) 0.00058 0.44965 18 H 2 px Ryd( 2p) 0.00024 2.58296 19 H 2 py Ryd( 2p) 0.00017 2.24811 20 H 2 pz Ryd( 2p) 0.00008 2.16764 21 H 3 S Val( 1S) 0.70160 -0.09034 22 H 3 S Ryd( 2S) 0.00058 0.44965 23 H 3 px Ryd( 2p) 0.00024 2.58296 24 H 3 py Ryd( 2p) 0.00017 2.24811 25 H 3 pz Ryd( 2p) 0.00008 2.16764 26 H 4 S Val( 1S) 0.71950 -0.10096 27 H 4 S Ryd( 2S) 0.00141 0.45780 28 H 4 px Ryd( 2p) 0.00003 2.11425 29 H 4 py Ryd( 2p) 0.00008 2.07221 30 H 4 pz Ryd( 2p) 0.00038 2.80436 31 C 5 S Cor( 1S) 1.99943 -10.30668 32 C 5 S Val( 2S) 1.21218 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95246 34 C 5 S Ryd( 4S) 0.00002 4.06515 35 C 5 px Val( 2p) 1.11988 -0.34594 36 C 5 px Ryd( 3p) 0.00175 0.44446 37 C 5 py Val( 2p) 1.25266 -0.33249 38 C 5 py Ryd( 3p) 0.00110 0.46035 39 C 5 pz Val( 2p) 1.25254 -0.32722 40 C 5 pz Ryd( 3p) 0.00068 0.42904 41 C 5 dxy Ryd( 3d) 0.00090 1.95309 42 C 5 dxz Ryd( 3d) 0.00088 1.84906 43 C 5 dyz Ryd( 3d) 0.00067 1.90387 44 C 5 dx2y2 Ryd( 3d) 0.00058 2.03530 45 C 5 dz2 Ryd( 3d) 0.00077 2.25675 46 H 6 S Val( 1S) 0.70160 -0.09034 47 H 6 S Ryd( 2S) 0.00058 0.44965 48 H 6 px Ryd( 2p) 0.00007 2.09094 49 H 6 py Ryd( 2p) 0.00035 2.74014 50 H 6 pz Ryd( 2p) 0.00008 2.16764 51 H 7 S Val( 1S) 0.70160 -0.09034 52 H 7 S Ryd( 2S) 0.00058 0.44965 53 H 7 px Ryd( 2p) 0.00032 2.57271 54 H 7 py Ryd( 2p) 0.00010 2.25836 55 H 7 pz Ryd( 2p) 0.00008 2.16764 56 H 8 S Val( 1S) 0.71950 -0.10096 57 H 8 S Ryd( 2S) 0.00141 0.45780 58 H 8 px Ryd( 2p) 0.00006 2.08272 59 H 8 py Ryd( 2p) 0.00004 2.10374 60 H 8 pz Ryd( 2p) 0.00038 2.80436 61 C 9 S Cor( 1S) 1.99943 -10.30668 62 C 9 S Val( 2S) 1.21218 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95246 64 C 9 S Ryd( 4S) 0.00002 4.06515 65 C 9 px Val( 2p) 1.11988 -0.34594 66 C 9 px Ryd( 3p) 0.00175 0.44446 67 C 9 py Val( 2p) 1.25266 -0.33249 68 C 9 py Ryd( 3p) 0.00110 0.46035 69 C 9 pz Val( 2p) 1.25254 -0.32722 70 C 9 pz Ryd( 3p) 0.00068 0.42904 71 C 9 dxy Ryd( 3d) 0.00090 1.95309 72 C 9 dxz Ryd( 3d) 0.00088 1.84906 73 C 9 dyz Ryd( 3d) 0.00067 1.90387 74 C 9 dx2y2 Ryd( 3d) 0.00058 2.03530 75 C 9 dz2 Ryd( 3d) 0.00077 2.25675 76 H 10 S Val( 1S) 0.70160 -0.09034 77 H 10 S Ryd( 2S) 0.00058 0.44965 78 H 10 px Ryd( 2p) 0.00032 2.57271 79 H 10 py Ryd( 2p) 0.00010 2.25836 80 H 10 pz Ryd( 2p) 0.00008 2.16764 81 H 11 S Val( 1S) 0.70160 -0.09034 82 H 11 S Ryd( 2S) 0.00058 0.44965 83 H 11 px Ryd( 2p) 0.00007 2.09094 84 H 11 py Ryd( 2p) 0.00035 2.74014 85 H 11 pz Ryd( 2p) 0.00008 2.16764 86 H 12 S Val( 1S) 0.71950 -0.10096 87 H 12 S Ryd( 2S) 0.00141 0.45780 88 H 12 px Ryd( 2p) 0.00006 2.08272 89 H 12 py Ryd( 2p) 0.00004 2.10374 90 H 12 pz Ryd( 2p) 0.00038 2.80436 91 S 13 S Cor( 1S) 2.00000 -88.28724 92 S 13 S Cor( 2S) 1.99923 -8.86852 93 S 13 S Val( 3S) 1.54956 -0.91682 94 S 13 S Ryd( 4S) 0.00229 0.67072 95 S 13 S Ryd( 5S) 0.00001 3.65487 96 S 13 px Cor( 2p) 1.99989 -6.18072 97 S 13 px Val( 3p) 0.96893 -0.39978 98 S 13 px Ryd( 4p) 0.00201 0.19075 99 S 13 py Cor( 2p) 1.99989 -6.18072 100 S 13 py Val( 3p) 0.96893 -0.39978 101 S 13 py Ryd( 4p) 0.00201 0.19075 102 S 13 pz Cor( 2p) 1.99993 -6.17629 103 S 13 pz Val( 3p) 1.55201 -0.45672 104 S 13 pz Ryd( 4p) 0.00718 0.19705 105 S 13 dxy Ryd( 3d) 0.00721 0.76521 106 S 13 dxz Ryd( 3d) 0.00688 0.74522 107 S 13 dyz Ryd( 3d) 0.00688 0.74522 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76521 109 S 13 dz2 Ryd( 3d) 0.00309 0.69974 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84555 1.99943 4.83726 0.00887 6.84555 H 2 0.29733 0.00000 0.70160 0.00107 0.70267 H 3 0.29733 0.00000 0.70160 0.00107 0.70267 H 4 0.27861 0.00000 0.71950 0.00189 0.72139 C 5 -0.84555 1.99943 4.83726 0.00887 6.84555 H 6 0.29733 0.00000 0.70160 0.00107 0.70267 H 7 0.29733 0.00000 0.70160 0.00107 0.70267 H 8 0.27861 0.00000 0.71950 0.00189 0.72139 C 9 -0.84555 1.99943 4.83726 0.00887 6.84555 H 10 0.29733 0.00000 0.70160 0.00107 0.70267 H 11 0.29733 0.00000 0.70160 0.00107 0.70267 H 12 0.27861 0.00000 0.71950 0.00189 0.72139 S 13 0.91687 9.99896 5.03943 0.04475 15.08313 ======================================================================= * Total * 1.00000 15.99724 25.91929 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91929 ( 99.6896% of 26) Natural Minimal Basis 41.91653 ( 99.8013% of 42) Natural Rydberg Basis 0.08347 ( 0.1987% 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 41.83522 0.16478 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83800 ( 99.377% of 26) ================== ============================ Total Lewis 41.83522 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12488 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16478 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98721) BD ( 1) C 1 - H 2 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7069 -0.0052 -0.4000 -0.0136 -0.2731 0.0079 0.0098 0.0144 -0.0044 -0.0115 0.0059 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0171 0.0142 0.0058 2. (1.98721) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7069 -0.0052 0.4000 0.0136 0.2731 -0.0079 0.0098 0.0144 0.0044 0.0115 -0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0171 -0.0142 -0.0058 3. (1.99412) BD ( 1) C 1 - H 4 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0000 0.0000 0.0938 -0.0202 0.8473 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 ( 48.67%) 0.6976* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0000 0.0000 0.8181 -0.0064 -0.3635 -0.0098 0.0000 0.0000 0.0240 0.0265 0.0096 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.8118 0.0357 0.0000 0.4039 0.0260 0.0000 0.0000 0.0620 0.0495 0.0051 5. (1.98721) BD ( 1) C 5 - H 6 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.0070 -0.0144 -0.8122 -0.0023 0.2731 -0.0079 -0.0050 0.0034 -0.0146 -0.0143 -0.0059 ( 35.17%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0037 0.0219 -0.0058 6. (1.98721) BD ( 1) C 5 - H 7 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.6998 -0.0092 0.4122 -0.0113 0.2731 -0.0079 -0.0148 -0.0110 0.0103 0.0028 -0.0059 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0209 -0.0078 -0.0058 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0812 0.0175 -0.0469 0.0101 0.8473 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 ( 48.67%) 0.6976* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7085 -0.0055 0.4091 -0.0032 0.3635 0.0098 0.0230 0.0208 0.0120 0.0133 -0.0096 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7031 0.0309 0.0000 -0.4059 0.0179 0.0000 -0.4039 -0.0260 0.0428 0.0537 0.0310 0.0247 -0.0051 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.6998 0.0092 0.4122 -0.0113 0.2731 -0.0079 0.0148 0.0110 0.0103 0.0028 -0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0209 -0.0078 -0.0058 10. (1.98721) BD ( 1) C 9 - H 11 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.0070 0.0144 -0.8122 -0.0023 0.2731 -0.0079 0.0050 -0.0034 -0.0146 -0.0143 -0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0037 0.0219 -0.0058 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0812 -0.0175 -0.0469 0.0101 0.8473 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 ( 48.67%) 0.6976* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7085 -0.0055 -0.4091 0.0032 -0.3635 -0.0098 0.0230 0.0208 -0.0120 -0.0133 0.0096 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.7031 0.0309 0.0000 0.4059 -0.0179 0.0000 0.4039 0.0260 0.0428 0.0537 -0.0310 -0.0247 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. (1.97342) LP ( 1) S 13 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7122 0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00237) RY*( 1) C 1 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 0.0000 0.0000 0.0170 0.6398 0.0019 0.1352 0.0000 0.0000 -0.2532 -0.0431 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.8983 0.0000 0.0000 0.0000 0.0000 -0.4325 0.0774 0.0000 0.0000 0.0000 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 0.0000 0.0000 0.0166 -0.2713 -0.0117 0.8558 0.0000 0.0000 0.1822 -0.1490 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.10( 25.28%)d82.04( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 0.0000 0.0000 -0.0195 0.4714 0.0026 -0.1739 0.0000 0.0000 0.6918 -0.0038 -0.5095 26. (0.00005) RY*( 5) C 1 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 28. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.47%)d67.15( 98.53%) 29. (0.00000) RY*( 8) C 1 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 30. (0.00000) RY*( 9) C 1 s( 23.36%)p 0.64( 14.91%)d 2.64( 61.72%) 31. (0.00001) RY*(10) C 1 s( 8.02%)p 0.85( 6.81%)d10.63( 85.18%) 32. (0.00060) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0436 -0.1385 0.1417 33. (0.00005) RY*( 2) H 2 s( 3.21%)p30.12( 96.79%) 34. (0.00004) RY*( 3) H 2 s( 0.82%)p99.99( 99.18%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00060) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0436 -0.1385 0.1417 37. (0.00005) RY*( 2) H 3 s( 3.21%)p30.12( 96.79%) 38. (0.00004) RY*( 3) H 3 s( 0.82%)p99.99( 99.18%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00145) RY*( 1) H 4 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0000 -0.1413 -0.0014 41. (0.00005) RY*( 2) H 4 s( 1.94%)p50.44( 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. (0.00237) RY*( 1) C 5 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 -0.0147 -0.5540 -0.0085 -0.3199 0.0019 0.1352 0.0374 0.2193 0.1266 0.0216 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.4491 0.0096 0.7779 0.0000 0.0000 0.2162 -0.0387 0.0670 -0.3745 0.0000 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 -0.0144 0.2349 -0.0083 0.1356 -0.0117 0.8558 0.1290 -0.1578 -0.0911 0.0745 -0.2869 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.10( 25.28%)d82.04( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 0.0169 -0.4082 0.0098 -0.2357 0.0026 -0.1739 0.0033 -0.5991 -0.3459 0.0019 -0.5095 48. (0.00005) RY*( 5) C 5 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 49. (0.00001) RY*( 6) C 5 s( 8.31%)p 1.09( 9.03%)d 9.94( 82.65%) 50. (0.00001) RY*( 7) C 5 s( 2.16%)p 7.41( 16.01%)d37.87( 81.83%) 51. (0.00000) RY*( 8) C 5 s( 1.57%)p 0.96( 1.51%)d61.78( 96.92%) 52. (0.00000) RY*( 9) C 5 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 53. (0.00001) RY*(10) C 5 s( 19.35%)p 0.75( 14.55%)d 3.42( 66.10%) 54. (0.00060) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1418 0.0315 0.1417 55. (0.00005) RY*( 2) H 6 s( 3.21%)p30.12( 96.79%) 56. (0.00004) RY*( 3) H 6 s( 0.82%)p99.99( 99.18%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0982 0.1070 0.1417 59. (0.00005) RY*( 2) H 7 s( 1.39%)p70.74( 98.61%) 60. (0.00004) RY*( 3) H 7 s( 2.64%)p36.82( 97.36%) 61. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 62. (0.00145) RY*( 1) H 8 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1224 0.0707 -0.0014 63. (0.00005) RY*( 2) H 8 s( 1.48%)p66.65( 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. (0.00237) RY*( 1) C 9 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 0.0147 0.5540 -0.0085 -0.3199 0.0019 0.1352 -0.0374 -0.2193 0.1266 0.0216 0.1705 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0055 0.4491 0.0096 0.7779 0.0000 0.0000 -0.2162 0.0387 0.0670 -0.3745 0.0000 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 0.0144 -0.2349 -0.0083 0.1356 -0.0117 0.8558 -0.1290 0.1578 -0.0911 0.0745 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.10( 25.28%)d82.04( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 -0.0169 0.4082 0.0098 -0.2357 0.0026 -0.1739 -0.0033 0.5991 -0.3459 0.0019 -0.5095 70. (0.00005) RY*( 5) C 9 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 71. (0.00001) RY*( 6) C 9 s( 8.31%)p 1.09( 9.03%)d 9.94( 82.65%) 72. (0.00001) RY*( 7) C 9 s( 2.16%)p 7.41( 16.01%)d37.87( 81.83%) 73. (0.00000) RY*( 8) C 9 s( 1.57%)p 0.96( 1.51%)d61.78( 96.92%) 74. (0.00000) RY*( 9) C 9 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 75. (0.00001) RY*(10) C 9 s( 19.35%)p 0.75( 14.55%)d 3.42( 66.10%) 76. (0.00060) RY*( 1) H 10 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0982 0.1070 0.1417 77. (0.00005) RY*( 2) H 10 s( 1.39%)p70.74( 98.61%) 78. (0.00004) RY*( 3) H 10 s( 2.64%)p36.82( 97.36%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1418 0.0315 0.1417 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.12( 96.79%) 82. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.1224 0.0707 -0.0014 85. (0.00005) RY*( 2) H 12 s( 1.48%)p66.65( 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. (0.00672) RY*( 1) S 13 s( 23.80%)p 1.43( 34.11%)d 1.77( 42.09%) 0.0000 0.0000 0.0151 0.4876 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0394 0.5827 0.0000 0.0000 0.0000 0.0000 0.6488 89. (0.00450) 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 0.0468 0.0734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9746 -0.2065 0.0000 0.0000 0.0000 90. (0.00450) 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 0.0468 0.0734 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2065 0.9746 0.0000 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0848 -0.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.9736 0.2059 0.0000 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0848 -0.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2059 0.9736 0.0000 0.0000 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.44%)p 0.38( 26.88%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8381 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 -0.5182 0.0000 0.0000 0.0000 0.0000 -0.1636 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 0.0600 -0.0644 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 -0.0644 0.0600 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( 5.81%)p 6.71( 38.98%)d 9.50( 55.21%) 98. (0.00461) BD*( 1) C 1 - H 2 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7069 0.0052 0.4000 0.0136 0.2731 -0.0079 -0.0098 -0.0144 0.0044 0.0115 -0.0059 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0171 -0.0142 -0.0058 99. (0.00461) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7069 0.0052 -0.4000 -0.0136 -0.2731 0.0079 -0.0098 -0.0144 -0.0044 -0.0115 0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0171 0.0142 0.0058 100. (0.01011) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0000 0.0000 -0.0938 0.0202 -0.8473 -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. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7164* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0000 0.0000 0.8181 -0.0064 -0.3635 -0.0098 0.0000 0.0000 0.0240 0.0265 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.8118 0.0357 0.0000 0.4039 0.0260 0.0000 0.0000 0.0620 0.0495 0.0051 102. (0.00461) BD*( 1) C 5 - H 6 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.0070 0.0144 0.8122 0.0023 -0.2731 0.0079 0.0050 -0.0034 0.0146 0.0143 0.0059 ( 64.83%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0037 -0.0219 0.0058 103. (0.00461) BD*( 1) C 5 - H 7 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.6998 0.0092 -0.4122 0.0113 -0.2731 0.0079 0.0148 0.0110 -0.0103 -0.0028 0.0059 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0209 0.0078 0.0058 104. (0.01011) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0812 -0.0175 0.0469 -0.0101 -0.8473 -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. (0.02231) BD*( 1) C 5 - S 13 ( 51.33%) 0.7164* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7085 -0.0055 0.4091 -0.0032 0.3635 0.0098 0.0230 0.0208 0.0120 0.0133 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7031 0.0309 0.0000 -0.4059 0.0179 0.0000 -0.4039 -0.0260 0.0428 0.0537 0.0310 0.0247 -0.0051 106. (0.00461) BD*( 1) C 9 - H 10 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.6998 -0.0092 -0.4122 0.0113 -0.2731 0.0079 -0.0148 -0.0110 -0.0103 -0.0028 0.0059 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0209 0.0078 0.0058 107. (0.00461) BD*( 1) C 9 - H 11 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.0070 -0.0144 0.8122 0.0023 -0.2731 0.0079 -0.0050 0.0034 0.0146 0.0143 0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0037 -0.0219 0.0058 108. (0.01011) BD*( 1) C 9 - H 12 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0812 0.0175 0.0469 -0.0101 -0.8473 -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. (0.02231) BD*( 1) C 9 - S 13 ( 51.33%) 0.7164* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7085 -0.0055 -0.4091 0.0032 -0.3635 -0.0098 0.0230 0.0208 -0.0120 -0.0133 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.7031 0.0309 0.0000 0.4059 -0.0179 0.0000 0.4039 0.0260 0.0428 0.0537 -0.0310 -0.0247 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 30.0 -- -- -- 119.0 210.0 3.4 12. BD ( 1) C 9 - S 13 64.4 150.0 -- -- -- 119.0 330.0 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 /109. BD*( 1) C 9 - 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 /105. BD*( 1) C 5 - 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 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 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 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 / 90. RY*( 3) S 13 0.64 1.43 0.027 9. BD ( 1) C 9 - H 10 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 10. BD ( 1) C 9 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 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 0.76 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 2.32 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.32 1.02 0.043 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98721 -0.72255 109(v),89(v) 2. BD ( 1) C 1 - H 3 1.98721 -0.72255 105(v),89(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72709 4. BD ( 1) C 1 - S 13 1.98631 -0.83005 102(v),107(v),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.98721 -0.72255 101(v) 6. BD ( 1) C 5 - H 7 1.98721 -0.72255 109(v),90(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72709 8. BD ( 1) C 5 - S 13 1.98631 -0.83005 99(v),106(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72255 105(v),90(v) 10. BD ( 1) C 9 - H 11 1.98721 -0.72255 101(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72709 12. BD ( 1) C 9 - S 13 1.98631 -0.83005 98(v),103(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30644 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30644 105(g),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30644 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28724 17. CR ( 2) S 13 1.99923 -8.86854 18. CR ( 3) S 13 1.99989 -6.18072 19. CR ( 4) S 13 1.99989 -6.18072 20. CR ( 5) S 13 1.99993 -6.17626 21. LP ( 1) S 13 1.97342 -0.75309 100(v),104(v),108(v) 22. RY*( 1) C 1 0.00237 0.91167 23. RY*( 2) C 1 0.00088 0.76704 24. RY*( 3) C 1 0.00042 0.69078 25. RY*( 4) C 1 0.00013 1.53342 26. RY*( 5) C 1 0.00005 1.37087 27. RY*( 6) C 1 0.00002 1.56573 28. RY*( 7) C 1 0.00000 2.13828 29. RY*( 8) C 1 0.00000 3.99272 30. RY*( 9) C 1 0.00000 1.52146 31. RY*( 10) C 1 0.00001 1.84216 32. RY*( 1) H 2 0.00060 0.51085 33. RY*( 2) H 2 0.00005 2.07658 34. RY*( 3) H 2 0.00004 2.09435 35. RY*( 4) H 2 0.00001 2.76137 36. RY*( 1) H 3 0.00060 0.51085 37. RY*( 2) H 3 0.00005 2.07658 38. RY*( 3) H 3 0.00004 2.09435 39. RY*( 4) H 3 0.00001 2.76137 40. RY*( 1) H 4 0.00145 0.48436 41. RY*( 2) H 4 0.00005 2.09400 42. RY*( 3) H 4 0.00003 2.11425 43. RY*( 4) H 4 0.00000 2.74954 44. RY*( 1) C 5 0.00237 0.91167 45. RY*( 2) C 5 0.00088 0.76704 46. RY*( 3) C 5 0.00042 0.69078 47. RY*( 4) C 5 0.00013 1.53342 48. RY*( 5) C 5 0.00005 1.37087 49. RY*( 6) C 5 0.00001 1.78663 50. RY*( 7) C 5 0.00001 1.76779 51. RY*( 8) C 5 0.00000 1.94116 52. RY*( 9) C 5 0.00000 3.99305 53. RY*( 10) C 5 0.00001 1.57174 54. RY*( 1) H 6 0.00060 0.51085 55. RY*( 2) H 6 0.00005 2.07658 56. RY*( 3) H 6 0.00004 2.09435 57. RY*( 4) H 6 0.00001 2.76137 58. RY*( 1) H 7 0.00060 0.51085 59. RY*( 2) H 7 0.00005 2.11303 60. RY*( 3) H 7 0.00004 2.05791 61. RY*( 4) H 7 0.00001 2.76137 62. RY*( 1) H 8 0.00145 0.48436 63. RY*( 2) H 8 0.00005 2.09885 64. RY*( 3) H 8 0.00004 2.10939 65. RY*( 4) H 8 0.00000 2.74954 66. RY*( 1) C 9 0.00237 0.91167 67. RY*( 2) C 9 0.00088 0.76704 68. RY*( 3) C 9 0.00042 0.69078 69. RY*( 4) C 9 0.00013 1.53342 70. RY*( 5) C 9 0.00005 1.37087 71. RY*( 6) C 9 0.00001 1.78663 72. RY*( 7) C 9 0.00001 1.76779 73. RY*( 8) C 9 0.00000 1.94116 74. RY*( 9) C 9 0.00000 3.99305 75. RY*( 10) C 9 0.00001 1.57174 76. RY*( 1) H 10 0.00060 0.51085 77. RY*( 2) H 10 0.00005 2.11303 78. RY*( 3) H 10 0.00004 2.05791 79. RY*( 4) H 10 0.00001 2.76137 80. RY*( 1) H 11 0.00060 0.51085 81. RY*( 2) H 11 0.00005 2.07658 82. RY*( 3) H 11 0.00004 2.09435 83. RY*( 4) H 11 0.00001 2.76137 84. RY*( 1) H 12 0.00145 0.48436 85. RY*( 2) H 12 0.00005 2.09885 86. RY*( 3) H 12 0.00004 2.10939 87. RY*( 4) H 12 0.00000 2.74954 88. RY*( 1) S 13 0.00672 0.32858 89. RY*( 2) S 13 0.00450 0.70722 90. RY*( 3) S 13 0.00450 0.70722 91. RY*( 4) S 13 0.00137 0.78727 92. RY*( 5) S 13 0.00137 0.78727 93. RY*( 6) S 13 0.00075 0.66089 94. RY*( 7) S 13 0.00012 0.18382 95. RY*( 8) S 13 0.00012 0.18382 96. RY*( 9) S 13 0.00000 3.66842 97. RY*( 10) S 13 0.00000 0.56721 98. BD*( 1) C 1 - H 2 0.00461 0.26955 99. BD*( 1) C 1 - H 3 0.00461 0.26955 100. BD*( 1) C 1 - H 4 0.01011 0.26312 101. BD*( 1) C 1 - S 13 0.02231 -0.06536 102. BD*( 1) C 5 - H 6 0.00461 0.26955 103. BD*( 1) C 5 - H 7 0.00461 0.26955 104. BD*( 1) C 5 - H 8 0.01011 0.26312 105. BD*( 1) C 5 - S 13 0.02231 -0.06536 106. BD*( 1) C 9 - H 10 0.00461 0.26955 107. BD*( 1) C 9 - H 11 0.00461 0.26955 108. BD*( 1) C 9 - H 12 0.01011 0.26312 109. BD*( 1) C 9 - S 13 0.02231 -0.06536 ------------------------------- Total Lewis 41.83522 ( 99.6077%) Valence non-Lewis 0.12488 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-287|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|LY2412| 17-Nov-2014|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in tegral=grid=ultrafine scf=conver=9||S(CH3)3+ population||1,1|C,0,0.,1. 64413122,-0.26546486|H,0,-0.89106756,2.16969233,0.08286551|H,0,0.89106 756,2.16969233,0.08286551|H,0,0.,1.54882263,-1.35268733|C,0,-1.4238594 1,-0.82206561,-0.26546486|H,0,-1.4334749,-1.85653331,0.08286551|H,0,-2 .32454246,-0.31315903,0.08286551|H,0,-1.34131974,-0.77441132,-1.352687 33|C,0,1.42385941,-0.82206561,-0.26546486|H,0,2.32454246,-0.31315903,0 .08286551|H,0,1.4334749,-1.85653331,0.08286551|H,0,1.34131974,-0.77441 132,-1.35268733|S,0,0.,0.,0.52120227||Version=EM64W-G09RevD.01|State=1 -A1|HF=-517.683273|RMSD=2.503e-010|Dipole=0.,0.,-0.3796923|Quadrupole= 1.9197822,1.9197822,-3.8395644,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H 6)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. 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 Nov 17 15:30:16 2014.