Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379133/Gau-7710.inp" -scrdir="/scratch/webmo-13362/379133/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7711. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------------- C2H5S(-1) ethyl sulfide ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 S 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.53585 B2 1.84095 B3 1.10418 B4 1.10418 B5 1.10752 B6 1.09732 B7 1.09732 A1 113.69524 A2 107.80183 A3 107.80183 A4 112.64789 A5 110.17765 A6 110.17765 D1 123.29043 D2 -123.29043 D3 180. D4 -58.92077 D5 58.92077 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535851 3 16 0 1.685754 0.000000 2.275678 4 1 0 -0.577050 0.878794 1.873429 5 1 0 -0.577050 -0.878794 1.873429 6 1 0 -1.022114 0.000000 -0.426468 7 1 0 0.531699 0.882130 -0.378502 8 1 0 0.531699 -0.882130 -0.378502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535851 0.000000 3 S 2.832045 1.840954 0.000000 4 H 2.148255 1.104185 2.460562 0.000000 5 H 2.148255 1.104185 2.460562 1.757588 0.000000 6 H 1.107516 2.212558 3.825460 2.501976 2.501976 7 H 1.097325 2.173846 3.025669 2.510085 3.066165 8 H 1.097325 2.173846 3.025669 3.066165 2.510085 6 7 8 6 H 0.000000 7 H 1.787397 0.000000 8 H 1.787397 1.764260 0.000000 Stoichiometry C2H5S(1-) Framework group CS[SG(C2HS),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 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 1.528759 0.639823 0.000000 2 6 0 0.000000 0.787249 0.000000 3 16 0 -0.898226 -0.819705 0.000000 4 1 0 -0.280628 1.394038 0.878794 5 1 0 -0.280628 1.394038 -0.878794 6 1 0 2.051370 1.616281 0.000000 7 1 0 1.854476 0.074247 0.882130 8 1 0 1.854476 0.074247 -0.882130 --------------------------------------------------------------------- Rotational constants (GHZ): 31.9262469 5.3073041 4.8221983 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 59 basis functions, 128 primitive gaussians, 59 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 96.7284421822 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 59 RedAO= T EigKep= 1.12D-02 NBF= 42 17 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2478977. 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) = -477.427608769 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.56624 -10.00377 -10.00225 -7.62495 -5.59165 Alpha occ. eigenvalues -- -5.58281 -5.58260 -0.57238 -0.44851 -0.34638 Alpha occ. eigenvalues -- -0.25559 -0.23312 -0.17869 -0.16308 -0.08613 Alpha occ. eigenvalues -- 0.04335 0.04519 Alpha virt. eigenvalues -- 0.26565 0.29924 0.32258 0.32599 0.35144 Alpha virt. eigenvalues -- 0.35608 0.40970 0.57256 0.62217 0.64084 Alpha virt. eigenvalues -- 0.64358 0.70344 0.73038 0.81869 0.81892 Alpha virt. eigenvalues -- 0.82859 0.87499 1.04763 1.05314 1.05690 Alpha virt. eigenvalues -- 1.08985 1.10310 1.11645 1.13122 1.19909 Alpha virt. eigenvalues -- 1.22985 1.23306 1.34499 1.66472 1.74645 Alpha virt. eigenvalues -- 1.75600 2.10826 2.15987 2.21204 2.39741 Alpha virt. eigenvalues -- 2.47173 2.48024 2.50415 2.77911 4.19514 Alpha virt. eigenvalues -- 4.34429 4.55784 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.56624 -10.00377 -10.00225 -7.62495 -5.59165 1 1 C 1S 0.00000 0.99065 -0.06720 -0.00007 -0.00009 2 2S 0.00005 0.04967 -0.00361 -0.00049 -0.00061 3 2PX 0.00002 0.00028 0.00012 0.00002 -0.00015 4 2PY 0.00000 0.00004 -0.00004 0.00015 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00019 -0.01647 0.00570 0.00223 0.00342 7 3PX 0.00028 0.00065 -0.00204 -0.00230 -0.00206 8 3PY 0.00005 0.00003 0.00027 -0.00110 -0.00132 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00005 -0.00925 0.00015 0.00020 0.00020 11 4YY -0.00001 -0.00908 0.00050 -0.00010 -0.00014 12 4ZZ -0.00002 -0.00908 0.00049 -0.00003 -0.00001 13 4XY -0.00001 0.00002 0.00005 0.00007 0.00019 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00002 0.06697 0.99080 0.00009 0.00020 17 2S -0.00001 0.00307 0.04918 0.00105 0.00232 18 2PX -0.00006 -0.00013 0.00017 0.00032 0.00043 19 2PY -0.00011 0.00003 0.00013 0.00057 0.00074 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00058 0.00305 -0.01699 -0.00366 -0.00698 22 3PX 0.00018 0.00215 -0.00121 -0.00138 -0.00007 23 3PY 0.00005 -0.00009 -0.00005 0.00017 0.00270 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 -0.00097 -0.00890 -0.00019 -0.00020 26 4YY -0.00005 -0.00074 -0.00890 -0.00062 -0.00133 27 4ZZ -0.00005 -0.00071 -0.00877 0.00034 0.00062 28 4XY -0.00002 0.00000 -0.00006 -0.00042 -0.00103 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 S 1S 0.99611 0.00000 0.00000 -0.27979 0.00184 32 2S 0.01486 -0.00003 -0.00001 1.02211 -0.00687 33 2PX 0.00004 0.00001 -0.00002 0.00291 0.47169 34 2PY 0.00006 0.00001 -0.00003 0.00535 0.87111 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.02409 -0.00003 0.00022 0.07752 0.00061 37 3PX -0.00009 -0.00009 0.00022 0.00095 0.01530 38 3PY -0.00011 -0.00006 0.00034 0.00130 0.02777 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4S 0.00290 0.00041 0.00206 -0.01542 0.00157 41 4PX 0.00010 0.00014 0.00074 -0.00098 -0.00394 42 4PY 0.00013 0.00027 0.00114 -0.00125 -0.00679 43 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5XX 0.00848 -0.00004 -0.00006 -0.01754 0.00002 45 5YY 0.00847 -0.00006 -0.00008 -0.01702 0.00119 46 5ZZ 0.00848 -0.00012 -0.00008 -0.01775 -0.00048 47 5XY -0.00002 -0.00003 0.00007 0.00052 0.00114 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 H 1S -0.00003 -0.00015 -0.00002 0.00002 0.00022 51 2S -0.00021 0.00018 0.00260 0.00134 0.00132 52 5 H 1S -0.00003 -0.00015 -0.00002 0.00002 0.00022 53 2S -0.00021 0.00018 0.00260 0.00134 0.00132 54 6 H 1S -0.00001 -0.00011 -0.00017 0.00013 0.00013 55 2S -0.00005 0.00266 -0.00027 0.00063 0.00014 56 7 H 1S 0.00004 -0.00006 -0.00015 -0.00036 -0.00029 57 2S -0.00013 0.00272 -0.00026 0.00056 0.00007 58 8 H 1S 0.00004 -0.00006 -0.00015 -0.00036 -0.00029 59 2S -0.00013 0.00272 -0.00026 0.00056 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -5.58281 -5.58260 -0.57238 -0.44851 -0.34638 1 1 C 1S -0.00003 0.00000 -0.15196 0.12028 -0.02529 2 2S -0.00026 0.00000 0.29091 -0.23927 0.05091 3 2PX 0.00006 0.00000 -0.04426 -0.11926 0.10819 4 2PY -0.00003 0.00000 0.00590 0.00347 -0.09592 5 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 6 3S 0.00062 0.00000 0.24254 -0.23090 0.05691 7 3PX -0.00179 0.00000 0.00237 -0.05462 0.04529 8 3PY -0.00067 0.00000 0.00714 -0.00702 -0.03615 9 3PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 10 4XX 0.00013 0.00000 0.00348 0.01263 -0.00805 11 4YY 0.00001 0.00000 -0.00115 -0.00477 0.00159 12 4ZZ 0.00001 0.00000 -0.00116 -0.00479 0.00595 13 4XY 0.00016 0.00000 -0.00058 -0.00192 0.00354 14 4XZ 0.00000 -0.00009 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00009 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.00000 -0.13702 -0.10956 0.07761 17 2S 0.00016 0.00000 0.26304 0.21871 -0.16010 18 2PX -0.00005 0.00000 0.06203 -0.11392 -0.03865 19 2PY -0.00013 0.00000 0.00342 -0.00947 -0.21306 20 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 21 3S -0.00059 0.00000 0.22299 0.21218 -0.14125 22 3PX -0.00108 0.00000 0.01360 -0.04056 -0.02008 23 3PY 0.00120 0.00000 0.00464 -0.00195 -0.09315 24 3PZ 0.00000 -0.00104 0.00000 0.00000 0.00000 25 4XX 0.00017 0.00000 0.00474 -0.01421 0.00688 26 4YY -0.00030 0.00000 -0.00232 0.00653 0.00688 27 4ZZ 0.00017 0.00000 -0.00222 0.00317 -0.00863 28 4XY 0.00030 0.00000 -0.00081 0.00347 0.00756 29 4XZ 0.00000 0.00023 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00028 0.00000 0.00000 0.00000 31 3 S 1S 0.00002 0.00000 0.01602 0.03742 0.05934 32 2S -0.00003 0.00000 -0.07404 -0.17299 -0.27558 33 2PX 0.87167 0.00000 -0.01554 -0.01540 -0.00897 34 2PY -0.47209 0.00000 -0.02310 -0.03686 -0.00511 35 2PZ 0.00000 0.99133 0.00000 0.00000 0.00000 36 3S 0.00018 0.00000 0.13802 0.33799 0.55259 37 3PX 0.02571 0.00000 0.03449 0.03631 0.02210 38 3PY -0.01362 0.00000 0.05139 0.08524 0.01428 39 3PZ 0.00000 0.02893 0.00000 0.00000 0.00000 40 4S -0.00011 0.00000 0.03791 0.12206 0.26298 41 4PX -0.00747 0.00000 -0.00061 -0.00303 -0.00325 42 4PY 0.00388 0.00000 -0.00233 -0.00124 -0.01185 43 4PZ 0.00000 -0.00816 0.00000 0.00000 0.00000 44 5XX 0.00041 0.00000 -0.00003 -0.00751 -0.00586 45 5YY -0.00029 0.00000 0.01034 0.01612 -0.00364 46 5ZZ 0.00007 0.00000 -0.00788 -0.01333 -0.01294 47 5XY 0.00032 0.00000 0.01313 0.01650 0.00856 48 5XZ 0.00000 0.00026 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00045 0.00000 0.00000 0.00000 50 4 H 1S 0.00004 -0.00005 0.07882 0.08950 -0.11810 51 2S -0.00105 0.00149 0.01887 0.03482 -0.06942 52 5 H 1S 0.00004 0.00005 0.07882 0.08950 -0.11810 53 2S -0.00105 -0.00149 0.01887 0.03482 -0.06942 54 6 H 1S 0.00007 0.00000 0.09093 -0.11444 0.00497 55 2S 0.00059 0.00000 0.02346 -0.04704 -0.00105 56 7 H 1S -0.00029 -0.00020 0.09007 -0.10571 0.06470 57 2S 0.00101 0.00082 0.02334 -0.04259 0.04050 58 8 H 1S -0.00029 0.00020 0.09007 -0.10571 0.06470 59 2S 0.00101 -0.00082 0.02334 -0.04259 0.04050 11 12 13 14 15 O O O O O Eigenvalues -- -0.25559 -0.23312 -0.17869 -0.16308 -0.08613 1 1 C 1S 0.00000 0.00615 -0.02314 0.00000 0.00956 2 2S 0.00000 -0.01485 0.04852 0.00000 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0.00000 0.00003 55 2S 0.00310 -0.00731 -0.00496 0.00000 -0.00049 56 7 H 1S -0.00152 -0.00186 -0.00063 -0.00136 0.00002 57 2S -0.00641 -0.00396 -0.00350 -0.00385 -0.00031 58 8 H 1S -0.00152 -0.00186 -0.00063 -0.00136 0.00002 59 2S -0.00641 -0.00396 -0.00350 -0.00385 -0.00031 26 27 28 29 30 26 4YY 0.00103 27 4ZZ 0.00013 0.00088 28 4XY 0.00000 0.00000 0.00083 29 4XZ 0.00000 0.00000 0.00000 0.00056 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00232 31 3 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00003 0.00000 -0.00003 0.00000 0.00000 33 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00001 0.00000 -0.00005 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00113 -0.00024 0.00080 0.00000 0.00000 37 3PX 0.00248 0.00000 -0.00012 0.00000 0.00000 38 3PY -0.00051 -0.00048 0.00154 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00031 0.00144 40 4S 0.00049 -0.00004 0.00005 0.00000 0.00000 41 4PX 0.00285 0.00036 0.00017 0.00000 0.00000 42 4PY -0.00154 -0.00094 0.00023 0.00000 0.00000 43 4PZ 0.00000 0.00000 0.00000 0.00027 0.00157 44 5XX -0.00002 0.00000 -0.00001 0.00000 0.00000 45 5YY 0.00008 0.00000 0.00011 0.00000 0.00000 46 5ZZ -0.00001 0.00000 -0.00001 0.00000 0.00000 47 5XY 0.00010 -0.00002 0.00006 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 49 5YZ 0.00000 0.00000 0.00000 0.00002 -0.00005 50 4 H 1S 0.00034 0.00219 0.00037 0.00052 0.00385 51 2S 0.00104 0.00271 0.00011 0.00011 0.00122 52 5 H 1S 0.00034 0.00219 0.00037 0.00052 0.00385 53 2S 0.00104 0.00271 0.00011 0.00011 0.00122 54 6 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 55 2S 0.00048 -0.00002 0.00022 0.00000 0.00000 56 7 H 1S 0.00000 0.00000 0.00003 0.00005 0.00001 57 2S 0.00014 0.00023 0.00015 0.00020 0.00011 58 8 H 1S 0.00000 0.00000 0.00003 0.00005 0.00001 59 2S 0.00014 0.00023 0.00015 0.00020 0.00011 31 32 33 34 35 31 3 S 1S 2.15331 32 2S -0.15749 2.35579 33 2PX 0.00000 0.00000 2.07644 34 2PY 0.00000 0.00000 0.00000 2.04872 35 2PZ 0.00000 0.00000 0.00000 0.00000 2.08866 36 3S 0.00022 -0.11948 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.06924 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.04626 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07889 40 4S 0.00242 -0.07842 0.00000 0.00000 0.00000 41 4PX 0.00000 0.00000 -0.01529 0.00000 0.00000 42 4PY 0.00000 0.00000 0.00000 -0.00829 0.00000 43 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01842 44 5XX 0.00006 -0.00440 0.00000 0.00000 0.00000 45 5YY 0.00006 -0.00487 0.00000 0.00000 0.00000 46 5ZZ 0.00006 -0.00410 0.00000 0.00000 0.00000 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00008 -0.00002 0.00028 0.00017 52 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00008 -0.00002 0.00028 0.00017 54 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 56 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 -0.00001 0.00001 -0.00001 58 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 -0.00001 0.00001 -0.00001 36 37 38 39 40 36 3S 1.06175 37 3PX 0.00000 0.71431 38 3PY 0.00000 0.00000 0.52053 39 3PZ 0.00000 0.00000 0.00000 0.78894 40 4S 0.46334 0.00000 0.00000 0.00000 0.38144 41 4PX 0.00000 0.32538 0.00000 0.00000 0.00000 42 4PY 0.00000 0.00000 0.16271 0.00000 0.00000 43 4PZ 0.00000 0.00000 0.00000 0.39773 0.00000 44 5XX -0.01312 0.00000 0.00000 0.00000 -0.00403 45 5YY -0.00721 0.00000 0.00000 0.00000 -0.01122 46 5ZZ -0.01650 0.00000 0.00000 0.00000 -0.00103 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 H 1S -0.00017 0.00004 -0.00066 -0.00033 0.00015 51 2S -0.00091 0.00098 -0.01159 -0.00723 0.00682 52 5 H 1S -0.00017 0.00004 -0.00066 -0.00033 0.00015 53 2S -0.00091 0.00098 -0.01159 -0.00723 0.00682 54 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 55 2S 0.00008 0.00097 0.00000 0.00000 -0.00056 56 7 H 1S -0.00001 -0.00004 0.00000 0.00000 0.00007 57 2S -0.00002 0.00095 -0.00068 0.00097 0.00169 58 8 H 1S -0.00001 -0.00004 0.00000 0.00000 0.00007 59 2S -0.00002 0.00095 -0.00068 0.00097 0.00169 41 42 43 44 45 41 4PX 0.39347 42 4PY 0.00000 0.15393 43 4PZ 0.00000 0.00000 0.50444 44 5XX 0.00000 0.00000 0.00000 0.00154 45 5YY 0.00000 0.00000 0.00000 0.00006 0.00454 46 5ZZ 0.00000 0.00000 0.00000 0.00036 -0.00025 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 H 1S 0.00088 -0.00479 -0.00380 0.00000 0.00002 51 2S 0.00524 -0.02215 -0.02240 -0.00010 -0.00020 52 5 H 1S 0.00088 -0.00479 -0.00380 0.00000 0.00002 53 2S 0.00524 -0.02215 -0.02240 -0.00010 -0.00020 54 6 H 1S 0.00034 0.00006 0.00000 0.00000 0.00000 55 2S 0.00913 -0.00171 0.00000 0.00000 0.00001 56 7 H 1S -0.00087 -0.00003 0.00003 0.00000 0.00000 57 2S 0.00650 -0.00220 0.00469 -0.00001 -0.00002 58 8 H 1S -0.00087 -0.00003 0.00003 0.00000 0.00000 59 2S 0.00650 -0.00220 0.00469 -0.00001 -0.00002 46 47 48 49 50 46 5ZZ 0.00197 47 5XY 0.00000 0.00351 48 5XZ 0.00000 0.00000 0.00021 49 5YZ 0.00000 0.00000 0.00000 0.00082 50 4 H 1S 0.00000 -0.00001 0.00000 0.00003 0.21677 51 2S 0.00016 -0.00015 0.00002 0.00022 0.13915 52 5 H 1S 0.00000 -0.00001 0.00000 0.00003 -0.00057 53 2S 0.00016 -0.00015 0.00002 0.00022 -0.01027 54 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 55 2S 0.00000 0.00001 0.00000 0.00000 -0.00020 56 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 57 2S 0.00001 -0.00003 0.00001 -0.00001 -0.00089 58 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00001 -0.00003 0.00001 -0.00001 0.00056 51 52 53 54 55 51 2S 0.24586 52 5 H 1S -0.01027 0.21677 53 2S -0.04017 0.13915 0.24586 54 6 H 1S -0.00038 -0.00001 -0.00038 0.21412 55 2S 0.00050 -0.00020 0.00050 0.13960 0.26193 56 7 H 1S -0.00058 0.00000 0.00038 -0.00047 -0.00910 57 2S -0.00545 0.00056 0.00686 -0.00672 -0.02066 58 8 H 1S 0.00038 -0.00001 -0.00058 -0.00047 -0.00910 59 2S 0.00686 -0.00089 -0.00545 -0.00672 -0.02066 56 57 58 59 56 7 H 1S 0.21156 57 2S 0.11574 0.17681 58 8 H 1S -0.00040 -0.00663 0.21156 59 2S -0.00663 -0.02161 0.11574 0.17681 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.68626 3 2PX 0.69594 4 2PY 0.68945 5 2PZ 0.70601 6 3S 0.60413 7 3PX 0.31912 8 3PY 0.30466 9 3PZ 0.36555 10 4XX -0.00371 11 4YY 0.00234 12 4ZZ 0.00507 13 4XY 0.00972 14 4XZ 0.00654 15 4YZ 0.00764 16 2 C 1S 1.99199 17 2S 0.68142 18 2PX 0.66113 19 2PY 0.67037 20 2PZ 0.69898 21 3S 0.63851 22 3PX 0.26453 23 3PY 0.35295 24 3PZ 0.29825 25 4XX -0.00068 26 4YY 0.00219 27 4ZZ 0.00402 28 4XY 0.00664 29 4XZ 0.00470 30 4YZ 0.01563 31 3 S 1S 1.99863 32 2S 1.98825 33 2PX 1.98999 34 2PY 1.98778 35 2PZ 1.99113 36 3S 1.36148 37 3PX 1.02182 38 3PY 0.81000 39 3PZ 1.10936 40 4S 0.63197 41 4PX 0.69414 42 4PY 0.34865 43 4PZ 0.84889 44 5XX -0.01896 45 5YY -0.00013 46 5ZZ -0.02416 47 5XY 0.01218 48 5XZ 0.00068 49 5YZ 0.00289 50 4 H 1S 0.53467 51 2S 0.38619 52 5 H 1S 0.53467 53 2S 0.38619 54 6 H 1S 0.53161 55 2S 0.41962 56 7 H 1S 0.52753 57 2S 0.35806 58 8 H 1S 0.52753 59 2S 0.35806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.238283 0.346619 -0.088502 -0.055625 -0.055625 0.286128 2 C 0.346619 5.034993 0.289543 0.355510 0.355510 -0.024359 3 S -0.088502 0.289543 16.642131 -0.059447 -0.059447 0.008315 4 H -0.055625 0.355510 -0.059447 0.740927 -0.061280 -0.000090 5 H -0.055625 0.355510 -0.059447 -0.061280 0.740927 -0.000090 6 H 0.286128 -0.024359 0.008315 -0.000090 -0.000090 0.755237 7 H 0.359685 -0.033587 0.010992 -0.006934 0.007798 -0.036951 8 H 0.359685 -0.033587 0.010992 0.007798 -0.006934 -0.036951 7 8 1 C 0.359685 0.359685 2 C -0.033587 -0.033587 3 S 0.010992 0.010992 4 H -0.006934 0.007798 5 H 0.007798 -0.006934 6 H -0.036951 -0.036951 7 H 0.619865 -0.035281 8 H -0.035281 0.619865 Mulliken charges: 1 1 C -0.390650 2 C -0.290643 3 S -0.754576 4 H 0.079141 5 H 0.079141 6 H 0.048761 7 H 0.114412 8 H 0.114412 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113064 2 C -0.132360 3 S -0.754576 Electronic spatial extent (au): = 308.9491 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3511 Y= 3.3306 Z= 0.0000 Tot= 4.7247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5610 YY= -35.1077 ZZ= -32.0545 XY= -3.8363 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6533 YY= -0.2000 ZZ= 2.8532 XY= -3.8363 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3602 YYY= 4.2490 ZZZ= 0.0000 XYY= 0.7258 XXY= 1.3784 XXZ= 0.0000 XZZ= 3.3044 YZZ= 3.1151 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.9720 YYYY= -173.4148 ZZZZ= -57.1525 XXXY= -65.4689 XXXZ= 0.0000 YYYX= -57.3023 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.0975 XXZZ= -52.7649 YYZZ= -39.8344 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -21.5226 N-N= 9.672844218218D+01 E-N=-1.331067505177D+03 KE= 4.752992757557D+02 Symmetry A' KE= 4.332267926025D+02 Symmetry A" KE= 4.207248315323D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.566242 120.979543 2 O -10.003773 15.882692 3 O -10.002250 15.887928 4 O -7.624949 18.505144 5 O -5.591654 17.506168 6 O -5.582811 17.525467 7 O -5.582595 17.526380 8 O -0.572376 1.350501 9 O -0.448510 1.553211 10 O -0.346384 1.898095 11 O -0.255593 0.897447 12 O -0.233122 1.090109 13 O -0.178693 1.186829 14 O -0.163084 1.033914 15 O -0.086126 1.643453 16 O 0.043354 1.604256 17 O 0.045194 1.578500 18 V 0.265655 1.017369 19 V 0.299240 1.438409 20 V 0.322582 1.001096 21 V 0.325992 0.887042 22 V 0.351437 1.148628 23 V 0.356080 0.899358 24 V 0.409698 1.363682 25 V 0.572561 1.881850 26 V 0.622174 2.477599 27 V 0.640840 2.460212 28 V 0.643579 2.477777 29 V 0.703436 1.736887 30 V 0.730378 1.621390 31 V 0.818685 1.915659 32 V 0.818924 2.159217 33 V 0.828595 2.035119 34 V 0.874989 2.558823 35 V 1.047634 2.577900 36 V 1.053141 2.593179 37 V 1.056904 2.535493 38 V 1.089851 2.626680 39 V 1.103101 2.330200 40 V 1.116454 2.340115 41 V 1.131223 2.688495 42 V 1.199093 2.328185 43 V 1.229848 2.503448 44 V 1.233060 2.313249 45 V 1.344993 2.265004 46 V 1.664724 2.440114 47 V 1.746450 2.738090 48 V 1.755997 2.738753 49 V 2.108257 3.356095 50 V 2.159872 3.247461 51 V 2.212037 3.230831 52 V 2.397406 3.733719 53 V 2.471733 3.617772 54 V 2.480235 3.648528 55 V 2.504152 3.678264 56 V 2.779112 4.226070 57 V 4.195145 12.425283 58 V 4.344290 10.710520 59 V 4.557838 10.306939 Total kinetic energy from orbitals= 4.752992757557D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379133/Gau-7711.EIn" output file "/scratch/webmo-13362/379133/Gau-7711.EOu" message file "/scratch/webmo-13362/379133/Gau-7711.EMs" fchk file "/scratch/webmo-13362/379133/Gau-7711.EFC" mat. el file "/scratch/webmo-13362/379133/Gau-7711.EUF" Writing Wrt12E file "/scratch/webmo-13362/379133/Gau-7711.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1770 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H5S(-1) ethyl sulfide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.00373 2 C 1 s Val( 2s) 1.11925 -0.01398 3 C 1 s Ryd( 3s) 0.00068 1.43146 4 C 1 s Ryd( 4s) 0.00003 4.36965 5 C 1 px Val( 2p) 1.11066 0.11457 6 C 1 px Ryd( 3p) 0.00060 0.71626 7 C 1 py Val( 2p) 1.19898 0.10162 8 C 1 py Ryd( 3p) 0.00215 0.82540 9 C 1 pz Val( 2p) 1.23327 0.09599 10 C 1 pz Ryd( 3p) 0.00094 0.78855 11 C 1 dxy Ryd( 3d) 0.00109 2.16502 12 C 1 dxz Ryd( 3d) 0.00068 2.06325 13 C 1 dyz Ryd( 3d) 0.00104 2.25613 14 C 1 dx2y2 Ryd( 3d) 0.00064 2.28208 15 C 1 dz2 Ryd( 3d) 0.00088 2.23795 16 C 2 s Cor( 1s) 1.99999 -10.00221 17 C 2 s Val( 2s) 1.11192 -0.02191 18 C 2 s Ryd( 3s) 0.00074 1.43670 19 C 2 s Ryd( 4s) 0.00003 4.42641 20 C 2 px Val( 2p) 1.05038 0.12990 21 C 2 px Ryd( 3p) 0.00442 0.81066 22 C 2 py Val( 2p) 1.17079 0.09381 23 C 2 py Ryd( 3p) 0.00178 0.87220 24 C 2 pz Val( 2p) 1.21751 0.11529 25 C 2 pz Ryd( 3p) 0.00256 0.89482 26 C 2 dxy Ryd( 3d) 0.00101 2.12179 27 C 2 dxz Ryd( 3d) 0.00044 2.05828 28 C 2 dyz Ryd( 3d) 0.00210 2.31171 29 C 2 dx2y2 Ryd( 3d) 0.00143 2.27974 30 C 2 dz2 Ryd( 3d) 0.00092 2.20479 31 S 3 s Cor( 1s) 2.00000 -87.87393 32 S 3 s Cor( 2s) 1.99999 -8.31696 33 S 3 s Val( 3s) 1.83333 -0.27702 34 S 3 s Ryd( 4s) 0.00608 0.65458 35 S 3 s Ryd( 5s) 0.00000 4.21918 36 S 3 px Cor( 2p) 1.99999 -5.58477 37 S 3 px Val( 3p) 1.72414 0.06366 38 S 3 px Ryd( 4p) 0.00315 0.67349 39 S 3 py Cor( 2p) 1.99999 -5.58964 40 S 3 py Val( 3p) 1.20162 0.09988 41 S 3 py Ryd( 4p) 0.00663 0.62962 42 S 3 pz Cor( 2p) 2.00000 -5.58255 43 S 3 pz Val( 3p) 1.95629 0.04836 44 S 3 pz Ryd( 4p) 0.00195 0.64929 45 S 3 dxy Ryd( 3d) 0.00329 1.29338 46 S 3 dxz Ryd( 3d) 0.00020 1.12908 47 S 3 dyz Ryd( 3d) 0.00074 1.17449 48 S 3 dx2y2 Ryd( 3d) 0.00180 1.21986 49 S 3 dz2 Ryd( 3d) 0.00140 1.17937 50 H 4 s Val( 1s) 0.80661 0.26965 51 H 4 s Ryd( 2s) 0.00388 0.84162 52 H 5 s Val( 1s) 0.80661 0.26965 53 H 5 s Ryd( 2s) 0.00388 0.84162 54 H 6 s Val( 1s) 0.82379 0.22364 55 H 6 s Ryd( 2s) 0.00342 0.81873 56 H 7 s Val( 1s) 0.78425 0.26329 57 H 7 s Ryd( 2s) 0.00290 0.82737 58 H 8 s Val( 1s) 0.78425 0.26329 59 H 8 s Ryd( 2s) 0.00290 0.82737 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67088 1.99999 4.66216 0.00873 6.67088 C 2 -0.56602 1.99999 4.55060 0.01543 6.56602 S 3 -0.74062 9.99998 6.71539 0.02526 16.74062 H 4 0.18951 0.00000 0.80661 0.00388 0.81049 H 5 0.18951 0.00000 0.80661 0.00388 0.81049 H 6 0.17279 0.00000 0.82379 0.00342 0.82721 H 7 0.21286 0.00000 0.78425 0.00290 0.78714 H 8 0.21286 0.00000 0.78425 0.00290 0.78714 ==================================================================== * Total * -1.00000 13.99997 19.93365 0.06638 34.00000 Natural Population --------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 19.93365 ( 99.6683% of 20) Natural Minimal Basis 33.93362 ( 99.8048% of 34) Natural Rydberg Basis 0.06638 ( 0.1952% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.54) C 2 [core]2s( 1.11)2p( 3.44)3p( 0.01)3d( 0.01) S 3 [core]3s( 1.83)3p( 4.88)4s( 0.01)3d( 0.01)4p( 0.01) H 4 1s( 0.81) H 5 1s( 0.81) H 6 1s( 0.82) H 7 1s( 0.78) H 8 1s( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.83075 0.16925 7 7 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99997 (100.000% of 14) Valence Lewis 19.83078 ( 99.154% of 20) ================== ============================= Total Lewis 33.83075 ( 99.502% of 34) ----------------------------------------------------- Valence non-Lewis 0.13356 ( 0.393% of 34) Rydberg non-Lewis 0.03569 ( 0.105% of 34) ================== ============================= Total non-Lewis 0.16925 ( 0.498% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 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 2. (1.99999) CR ( 1) C 2 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 3. (2.00000) CR ( 1) S 3 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 4. (1.99999) CR ( 2) S 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 3) S 3 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 6. (1.99999) CR ( 4) S 3 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 7. (2.00000) CR ( 5) S 3 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99483) LP ( 1) S 3 s( 86.09%)p 0.16( 13.90%)d 0.00( 0.01%) 0.0000 0.0000 0.9277 0.0138 0.0000 0.0000 -0.1681 -0.0074 0.0000 -0.3325 -0.0127 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0043 0.0042 9. (1.95753) LP ( 2) S 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0223 0.0000 0.0068 0.0096 0.0000 0.0000 10. (1.94266) LP ( 3) S 3 s( 0.01%)p99.99( 99.97%)d 1.46( 0.02%) 0.0000 0.0000 0.0099 -0.0038 0.0004 0.0000 -0.8807 0.0185 0.0000 0.4729 -0.0096 0.0000 0.0000 0.0000 -0.0079 0.0000 0.0000 -0.0101 -0.0002 11. (1.99597) BD ( 1) C 1- C 2 ( 51.49%) 0.7176* C 1 s( 30.04%)p 2.33( 69.92%)d 0.00( 0.04%) 0.0000 0.5480 -0.0113 -0.0035 -0.8306 -0.0041 0.0959 0.0007 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0175 -0.0098 ( 48.51%) 0.6965* C 2 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.06%) 0.0000 0.5260 -0.0186 -0.0012 0.8421 0.0221 -0.1130 0.0011 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0214 -0.0114 12. (1.99081) BD ( 1) C 1- H 6 ( 59.18%) 0.7693* C 1 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.10%) 0.0000 0.4791 0.0021 0.0012 0.4055 0.0072 0.7778 -0.0041 0.0000 0.0000 0.0227 0.0000 0.0000 -0.0145 -0.0155 ( 40.82%) 0.6389* H 6 s(100.00%) 1.0000 0.0053 13. (1.99231) BD ( 1) C 1- H 7 ( 61.01%) 0.7811* C 1 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 0.4849 0.0029 0.0011 0.2690 0.0047 -0.4384 -0.0015 0.7067 -0.0058 -0.0084 0.0137 -0.0201 -0.0035 0.0141 ( 38.99%) 0.6244* H 7 s(100.00%) 1.0000 0.0038 14. (1.99231) BD ( 1) C 1- H 8 ( 61.01%) 0.7811* C 1 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 0.4849 0.0029 0.0011 0.2690 0.0047 -0.4384 -0.0015 -0.7067 0.0058 -0.0084 -0.0137 0.0201 -0.0035 0.0141 ( 38.99%) 0.6244* H 8 s(100.00%) 1.0000 0.0038 15. (1.98734) BD ( 1) C 2- S 3 ( 57.83%) 0.7605* C 2 s( 25.69%)p 2.89( 74.21%)d 0.00( 0.10%) 0.0000 0.5069 0.0064 0.0016 -0.4172 -0.0087 -0.7534 0.0182 0.0000 0.0000 0.0216 0.0000 0.0000 -0.0149 -0.0175 ( 42.17%) 0.6494* S 3 s( 14.46%)p 5.87( 84.90%)d 0.04( 0.64%) 0.0000 0.0000 0.3714 -0.0819 0.0000 0.0000 0.4370 0.0440 0.0000 0.8056 0.0844 0.0000 0.0000 0.0000 0.0588 0.0000 0.0000 -0.0364 -0.0403 16. (1.98851) BD ( 1) C 2- H 4 ( 60.32%) 0.7767* C 2 s( 23.32%)p 3.28( 76.59%)d 0.00( 0.10%) 0.0000 0.4828 0.0050 -0.0003 -0.2394 -0.0142 0.4572 -0.0030 0.7066 -0.0018 -0.0072 -0.0075 0.0247 -0.0075 0.0133 ( 39.68%) 0.6299* H 4 s(100.00%) 1.0000 0.0075 17. (1.98851) BD ( 1) C 2- H 5 ( 60.32%) 0.7767* C 2 s( 23.32%)p 3.28( 76.59%)d 0.00( 0.10%) 0.0000 0.4828 0.0050 -0.0003 -0.2394 -0.0142 0.4572 -0.0030 -0.7066 0.0018 -0.0072 0.0075 -0.0247 -0.0075 0.0133 ( 39.68%) 0.6299* H 5 s(100.00%) 1.0000 0.0075 ---------------- non-Lewis ---------------------------------------------------- 18. (0.02506) BD*( 1) C 1- C 2 ( 48.51%) 0.6965* C 1 s( 30.04%)p 2.33( 69.92%)d 0.00( 0.04%) 0.0000 0.5480 -0.0113 -0.0035 -0.8306 -0.0041 0.0959 0.0007 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0175 -0.0098 ( 51.49%) -0.7176* C 2 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.06%) 0.0000 0.5260 -0.0186 -0.0012 0.8421 0.0221 -0.1130 0.0011 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0214 -0.0114 19. (0.01877) BD*( 1) C 1- H 6 ( 40.82%) 0.6389* C 1 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.10%) 0.0000 -0.4791 -0.0021 -0.0012 -0.4055 -0.0072 -0.7778 0.0041 0.0000 0.0000 -0.0227 0.0000 0.0000 0.0145 0.0155 ( 59.18%) -0.7693* H 6 s(100.00%) -1.0000 -0.0053 20. (0.01210) BD*( 1) C 1- H 7 ( 38.99%) 0.6244* C 1 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 -0.4849 -0.0029 -0.0011 -0.2690 -0.0047 0.4384 0.0015 -0.7067 0.0058 0.0084 -0.0137 0.0201 0.0035 -0.0141 ( 61.01%) -0.7811* H 7 s(100.00%) -1.0000 -0.0038 21. (0.01210) BD*( 1) C 1- H 8 ( 38.99%) 0.6244* C 1 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 -0.4849 -0.0029 -0.0011 -0.2690 -0.0047 0.4384 0.0015 0.7067 -0.0058 0.0084 0.0137 -0.0201 0.0035 -0.0141 ( 61.01%) -0.7811* H 8 s(100.00%) -1.0000 -0.0038 22. (0.00748) BD*( 1) C 2- S 3 ( 42.17%) 0.6494* C 2 s( 25.69%)p 2.89( 74.21%)d 0.00( 0.10%) 0.0000 0.5069 0.0064 0.0016 -0.4172 -0.0087 -0.7534 0.0182 0.0000 0.0000 0.0216 0.0000 0.0000 -0.0149 -0.0175 ( 57.83%) -0.7605* S 3 s( 14.46%)p 5.87( 84.90%)d 0.04( 0.64%) 0.0000 0.0000 0.3714 -0.0819 0.0000 0.0000 0.4370 0.0440 0.0000 0.8056 0.0844 0.0000 0.0000 0.0000 0.0588 0.0000 0.0000 -0.0364 -0.0403 23. (0.02902) BD*( 1) C 2- H 4 ( 39.68%) 0.6299* C 2 s( 23.32%)p 3.28( 76.59%)d 0.00( 0.10%) 0.0000 -0.4828 -0.0050 0.0003 0.2394 0.0142 -0.4572 0.0030 -0.7066 0.0018 0.0072 0.0075 -0.0247 0.0075 -0.0133 ( 60.32%) -0.7767* H 4 s(100.00%) -1.0000 -0.0075 24. (0.02902) BD*( 1) C 2- H 5 ( 39.68%) 0.6299* C 2 s( 23.32%)p 3.28( 76.59%)d 0.00( 0.10%) 0.0000 -0.4828 -0.0050 0.0003 0.2394 0.0142 -0.4572 0.0030 0.7066 -0.0018 0.0072 -0.0075 0.0247 0.0075 -0.0133 ( 60.32%) -0.7767* H 5 s(100.00%) -1.0000 -0.0075 25. (0.00256) RY ( 1) C 1 s( 1.59%)p57.44( 91.22%)d 4.53( 7.19%) 0.0000 0.0009 0.1257 -0.0083 -0.0013 0.3544 0.0090 0.8869 0.0000 0.0000 -0.2569 0.0000 0.0000 -0.0489 0.0594 26. (0.00103) RY ( 2) C 1 s( 0.00%)p 1.00( 81.67%)d 0.22( 18.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0193 0.9035 0.0000 -0.4025 0.1461 0.0000 0.0000 27. (0.00079) RY ( 3) C 1 s( 57.67%)p 0.41( 23.90%)d 0.32( 18.43%) 0.0000 -0.0012 0.7582 -0.0420 -0.0076 0.3343 0.0139 -0.3564 0.0000 0.0000 -0.3938 0.0000 0.0000 0.1270 0.1148 28. (0.00018) RY ( 4) C 1 s( 0.00%)p 1.00( 16.80%)d 4.95( 83.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0268 0.4090 0.0000 0.7083 -0.5747 0.0000 0.0000 29. (0.00013) RY ( 5) C 1 s( 41.50%)p 0.49( 20.21%)d 0.92( 38.29%) 0.0000 0.0045 0.5834 -0.2732 -0.0025 -0.3755 -0.0182 0.2465 0.0000 0.0000 0.5513 0.0000 0.0000 0.0650 -0.2735 30. (0.00007) RY ( 6) C 1 s( 0.16%)p99.99( 54.59%)d99.99( 45.25%) 31. (0.00000) RY ( 7) C 1 s( 65.17%)p 0.11( 6.93%)d 0.43( 27.91%) 32. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 1.65%)d59.58( 98.35%) 33. (0.00000) RY ( 9) C 1 s( 29.32%)p 0.11( 3.26%)d 2.30( 67.42%) 34. (0.00000) RY (10) C 1 s( 4.59%)p 0.02( 0.10%)d20.78( 95.31%) 35. (0.00476) RY ( 1) C 2 s( 2.18%)p36.66( 80.02%)d 8.15( 17.80%) 0.0000 -0.0057 0.1476 0.0025 0.0381 -0.8913 -0.0146 -0.0634 0.0000 0.0000 -0.1963 0.0000 0.0000 -0.3690 0.0574 36. (0.00314) RY ( 2) C 2 s( 0.00%)p 1.00( 79.36%)d 0.26( 20.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 0.8908 0.0000 0.2921 0.3480 0.0000 0.0000 37. (0.00170) RY ( 3) C 2 s( 6.48%)p12.79( 82.90%)d 1.64( 10.63%) 0.0000 -0.0075 0.2543 0.0067 0.0164 -0.0007 0.0231 0.9100 0.0000 0.0000 0.2423 0.0000 0.0000 -0.1959 -0.0957 38. (0.00056) RY ( 4) C 2 s( 0.00%)p 1.00( 8.78%)d10.39( 91.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.2941 0.0000 -0.2130 0.9310 0.0000 0.0000 39. (0.00035) RY ( 5) C 2 s( 43.11%)p 0.33( 14.30%)d 0.99( 42.58%) 0.0000 0.0050 0.6394 -0.1493 0.0078 0.3697 -0.0154 -0.0780 0.0000 0.0000 -0.5582 0.0000 0.0000 -0.3033 0.1493 40. (0.00003) RY ( 6) C 2 s( 43.72%)p 0.15( 6.62%)d 1.14( 49.66%) 41. (0.00000) RY ( 7) C 2 s( 59.61%)p 0.14( 8.55%)d 0.53( 31.84%) 42. (0.00000) RY ( 8) C 2 s( 42.45%)p 0.13( 5.36%)d 1.23( 52.19%) 43. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 12.00%)d 7.33( 88.00%) 44. (0.00000) RY (10) C 2 s( 2.42%)p 1.03( 2.49%)d39.25( 95.08%) 45. (0.00164) RY ( 1) S 3 s( 0.00%)p 1.00( 60.00%)d 0.67( 40.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.7745 0.0000 0.2383 0.5859 0.0000 0.0000 46. (0.00156) RY ( 2) S 3 s( 2.55%)p22.88( 58.26%)d15.39( 39.19%) 0.0000 0.0000 0.0051 0.1593 -0.0081 0.0000 0.0036 -0.7083 0.0000 0.0245 0.2833 0.0000 0.0000 0.0000 -0.3361 0.0000 0.0000 -0.5250 0.0572 47. (0.00005) RY ( 3) S 3 s( 11.94%)p 5.84( 69.79%)d 1.53( 18.27%) 48. (0.00003) RY ( 4) S 3 s( 14.12%)p 0.48( 6.80%)d 5.60( 79.07%) 49. (0.00001) RY ( 5) S 3 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 50. (0.00001) RY ( 6) S 3 s( 65.08%)p 0.36( 23.38%)d 0.18( 11.54%) 51. (0.00000) RY ( 7) S 3 s( 88.61%)p 0.00( 0.14%)d 0.13( 11.25%) 52. (0.00000) RY ( 8) S 3 s( 0.00%)p 1.00( 39.79%)d 1.51( 60.21%) 53. (0.00000) RY ( 9) S 3 s( 7.96%)p 4.42( 35.19%)d 7.15( 56.85%) 54. (0.00000) RY (10) S 3 s( 9.17%)p 0.84( 7.66%)d 9.07( 83.17%) 55. (0.00392) RY ( 1) H 4 s(100.00%) -0.0075 1.0000 56. (0.00392) RY ( 1) H 5 s(100.00%) -0.0075 1.0000 57. (0.00344) RY ( 1) H 6 s(100.00%) -0.0053 1.0000 58. (0.00291) RY ( 1) H 7 s(100.00%) -0.0038 1.0000 59. (0.00291) RY ( 1) H 8 s(100.00%) -0.0038 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 9. LP ( 2) S 3 -- -- 1.4 51.7 -- -- -- -- 10. LP ( 3) S 3 -- -- 90.0 150.4 -- -- -- -- 11. BD ( 1) C 1- C 2 90.0 174.5 90.0 173.4 1.0 -- -- -- 16. BD ( 1) C 2- H 4 37.3 114.8 36.7 116.5 1.1 -- -- -- 17. BD ( 1) C 2- H 5 142.7 114.8 143.3 116.5 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. LP ( 1) S 3 37. RY ( 3) C 2 0.56 1.39 0.025 9. LP ( 2) S 3 23. BD*( 1) C 2- H 4 3.91 0.58 0.043 9. LP ( 2) S 3 24. BD*( 1) C 2- H 5 3.91 0.58 0.043 9. LP ( 2) S 3 36. RY ( 2) C 2 0.95 1.02 0.028 10. LP ( 3) S 3 18. BD*( 1) C 1- C 2 5.52 0.52 0.048 10. LP ( 3) S 3 19. BD*( 1) C 1- H 6 1.42 0.54 0.025 10. LP ( 3) S 3 23. BD*( 1) C 2- H 4 1.16 0.58 0.023 10. LP ( 3) S 3 24. BD*( 1) C 2- H 5 1.16 0.58 0.023 10. LP ( 3) S 3 35. RY ( 1) C 2 0.73 0.98 0.024 11. BD ( 1) C 1- C 2 20. BD*( 1) C 1- H 7 0.57 0.95 0.021 11. BD ( 1) C 1- C 2 21. BD*( 1) C 1- H 8 0.57 0.95 0.021 11. BD ( 1) C 1- C 2 57. RY ( 1) H 6 0.52 1.14 0.022 12. BD ( 1) C 1- H 6 22. BD*( 1) C 2- S 3 2.87 0.71 0.040 12. BD ( 1) C 1- H 6 37. RY ( 3) C 2 0.59 1.41 0.026 13. BD ( 1) C 1- H 7 24. BD*( 1) C 2- H 5 2.19 0.92 0.040 14. BD ( 1) C 1- H 8 23. BD*( 1) C 2- H 4 2.19 0.92 0.040 15. BD ( 1) C 2- S 3 19. BD*( 1) C 1- H 6 2.62 0.83 0.042 15. BD ( 1) C 2- S 3 25. RY ( 1) C 1 1.46 1.21 0.038 15. BD ( 1) C 2- S 3 55. RY ( 1) H 4 0.59 1.08 0.022 15. BD ( 1) C 2- S 3 56. RY ( 1) H 5 0.59 1.08 0.022 16. BD ( 1) C 2- H 4 21. BD*( 1) C 1- H 8 2.94 0.89 0.046 17. BD ( 1) C 2- H 5 20. BD*( 1) C 1- H 7 2.94 0.89 0.046 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H5S) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.00373 2. CR ( 1) C 2 1.99999 -10.00221 3. CR ( 1) S 3 2.00000 -87.87393 4. CR ( 2) S 3 1.99999 -8.31696 5. CR ( 3) S 3 1.99999 -5.58477 6. CR ( 4) S 3 1.99999 -5.58964 7. CR ( 5) S 3 2.00000 -5.58255 8. LP ( 1) S 3 1.99483 -0.26748 37(v) 9. LP ( 2) S 3 1.95753 0.04812 23(v),24(v),36(v) 10. LP ( 3) S 3 1.94266 0.04879 18(v),19(r),23(v),24(v) 35(v) 11. BD ( 1) C 1- C 2 1.99597 -0.32658 20(g),21(g),57(v) 12. BD ( 1) C 1- H 6 1.99081 -0.29528 22(v),37(v) 13. BD ( 1) C 1- H 7 1.99231 -0.28697 24(v) 14. BD ( 1) C 1- H 8 1.99231 -0.28697 23(v) 15. BD ( 1) C 2- S 3 1.98734 -0.24532 19(v),25(v),55(v),56(v) 16. BD ( 1) C 2- H 4 1.98851 -0.26786 21(v) 17. BD ( 1) C 2- H 5 1.98851 -0.26786 20(v) ------ non-Lewis ---------------------------------- 18. BD*( 1) C 1- C 2 0.02506 0.56783 19. BD*( 1) C 1- H 6 0.01877 0.58799 20. BD*( 1) C 1- H 7 0.01210 0.62115 21. BD*( 1) C 1- H 8 0.01210 0.62115 22. BD*( 1) C 2- S 3 0.00748 0.41176 23. BD*( 1) C 2- H 4 0.02902 0.62835 24. BD*( 1) C 2- H 5 0.02902 0.62835 25. RY ( 1) C 1 0.00256 0.96636 26. RY ( 2) C 1 0.00103 1.07535 27. RY ( 3) C 1 0.00079 1.45292 28. RY ( 4) C 1 0.00018 1.99675 29. RY ( 5) C 1 0.00013 1.91724 30. RY ( 6) C 1 0.00007 1.42637 31. RY ( 7) C 1 0.00000 3.21965 32. RY ( 8) C 1 0.00000 2.03119 33. RY ( 9) C 1 0.00000 2.75664 34. RY (10) C 1 0.00000 2.27680 35. RY ( 1) C 2 0.00476 1.03210 36. RY ( 2) C 2 0.00314 1.06755 37. RY ( 3) C 2 0.00170 1.11799 38. RY ( 4) C 2 0.00056 2.30211 39. RY ( 5) C 2 0.00035 1.72749 40. RY ( 6) C 2 0.00003 3.05143 41. RY ( 7) C 2 0.00000 2.29987 42. RY ( 8) C 2 0.00000 2.65234 43. RY ( 9) C 2 0.00000 1.88963 44. RY (10) C 2 0.00000 2.25836 45. RY ( 1) S 3 0.00164 0.81470 46. RY ( 2) S 3 0.00156 0.82234 47. RY ( 3) S 3 0.00005 0.69664 48. RY ( 4) S 3 0.00003 1.27971 49. RY ( 5) S 3 0.00001 1.10855 50. RY ( 6) S 3 0.00001 0.87872 51. RY ( 7) S 3 0.00000 3.71319 52. RY ( 8) S 3 0.00000 1.02985 53. RY ( 9) S 3 0.00000 1.05844 54. RY (10) S 3 0.00000 1.39154 55. RY ( 1) H 4 0.00392 0.83726 56. RY ( 1) H 5 0.00392 0.83726 57. RY ( 1) H 6 0.00344 0.81572 58. RY ( 1) H 7 0.00291 0.82516 59. RY ( 1) H 8 0.00291 0.82516 ------------------------------- Total Lewis 33.83075 ( 99.5022%) Valence non-Lewis 0.13356 ( 0.3928%) Rydberg non-Lewis 0.03569 ( 0.1050%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 3 3 END BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 S 2 4 S 2 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1173231 words of 99977394 available 5 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 7 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.16925, f(w)=0.83946 converged after 28 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.16925 0.01227 0.83946 0.88295 0.88295 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 1 1 2. C 1 0 1 1 1 0 0 0 3. S 0 1 3 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 6. H 1 0 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 92.72 2 1.40 ( C 1- C 2), C 2- S 3, C 1, ( S 3) 3 (2) 1.36 C 2- S 3, ( C 2- H 4), ( S 3), H 4 4 (2) 1.36 C 2- S 3, ( C 2- H 5), ( S 3), H 5 5 0.59 C 1- C 2, ( C 1- H 8), ( C 2- H 4), H 8 6 0.59 C 1- C 2, ( C 1- H 7), ( C 2- H 5), H 7 7 0.49 C 1- C 2, ( C 1- H 6), ( C 2- S 3), H 6 8 0.42 C 1- C 2, ( C 1- H 6), ( C 2- S 3), S 3 9 0.30 ( C 1- H 6), S 3- H 6, C 1, ( S 3) 10 0.30 C 1- S 3, ( C 1- H 6), ( S 3), H 6 11 0.24 C 1- C 2, ( C 1- H 7), ( C 2- H 5), H 5 12 0.24 C 1- C 2, ( C 1- H 8), ( C 2- H 4), H 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0170 1.0116 0.0030 0.0000 0.0000 0.9850 0.9917 0.9917 c --- 0.9567 0.0000 0.0000 0.0000 0.8042 0.7734 0.7734 i --- 0.0549 0.0029 0.0000 0.0000 0.1808 0.2183 0.2183 2. C t 1.0116 0.0000 1.0322 0.9781 0.9781 0.0000 0.0000 0.0000 c 0.9567 --- 0.8360 0.7763 0.7763 0.0000 0.0000 0.0000 i 0.0549 --- 0.1961 0.2019 0.2019 0.0000 0.0000 0.0000 3. S t 0.0030 1.0322 2.9570 0.0000 0.0000 0.0030 0.0000 0.0000 c 0.0000 0.8360 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0029 0.1961 --- 0.0000 0.0000 0.0030 0.0000 0.0000 4. H t 0.0000 0.9781 0.0000 0.0160 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7763 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2019 0.0000 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9781 0.0000 0.0000 0.0160 0.0000 0.0000 0.0000 c 0.0000 0.7763 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2019 0.0000 0.0000 --- 0.0000 0.0000 0.0000 6. H t 0.9850 0.0000 0.0030 0.0000 0.0000 0.0078 0.0000 0.0000 c 0.8042 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.1808 0.0000 0.0030 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 0.0000 c 0.7734 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2183 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 c 0.7734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9830 3.3076 0.6753 2. C 4.0000 3.3452 0.6548 3. S 1.0381 0.8361 0.2021 4. H 0.9781 0.7763 0.2019 5. H 0.9781 0.7763 0.2019 6. H 0.9880 0.8042 0.1838 7. H 0.9917 0.7734 0.2183 8. H 0.9917 0.7734 0.2183 $NRTSTR STR ! Wgt = 92.72% LONE 3 3 END BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 S 2 4 S 2 5 END END $END Maximum scratch memory used by NBO was 1507470 words (11.50 MB) Maximum scratch memory used by G09NBO was 26140 words (0.20 MB) Read Unf file /scratch/webmo-13362/379133/Gau-7711.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H5S(-1) ethyl sulfide NAtoms= 8 NBasis= 59 NBsUse= 59 ICharg= -1 Multip= 1 NE= 34 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 8 LenBuf= 4000 N= 8 0 0 0 0 Recovered energy= -477.427608769 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C2H5S1(1-)\BESSELMAN\21-May-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C2H5S(-1) ethyl sulfide\\-1,1\C\C,1,1.535851069\S,2,1.840953857,1, 113.6952353\H,2,1.104184703,1,107.8018317,3,123.2904281,0\H,2,1.104184 703,1,107.8018317,3,-123.2904281,0\H,1,1.107516358,2,112.6478865,3,180 .,0\H,1,1.097324525,2,110.1776512,3,-58.92076719,0\H,1,1.097324525,2,1 10.1776512,3,58.92076719,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-47 7.4276088\RMSD=3.041e-09\Dipole=-1.4308821,0.,-1.1865581\Quadrupole=-0 .7105155,2.1213191,-1.4108036,0.,-2.9738934,0.\PG=CS [SG(C2H1S1),X(H4) ]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:35:21 2019.