Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/277313/Gau-6352.inp" -scrdir="/scratch/webmo-13362/277313/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6353. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 13-Jul-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #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; ------------------- C4H4S thiophene C2v ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 S 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.36734 B2 1.43041 B3 1.36734 B4 1.73574 B5 1.08168 B6 1.08473 B7 1.08473 B8 1.08168 A1 112.71575 A2 112.71575 A3 111.5389 A4 128.40006 A5 123.9617 A6 123.32255 A7 128.40006 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. 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 1.367344 3 6 0 1.319458 0.000000 1.919711 4 6 0 2.293570 0.000000 0.960162 5 16 0 1.614535 0.000000 -0.637249 6 1 0 3.367118 0.000000 1.092575 7 1 0 1.531002 0.000000 2.983610 8 1 0 -0.906388 0.000000 1.963240 9 1 0 -0.847708 0.000000 -0.671886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367344 0.000000 3 C 2.329434 1.430412 0.000000 4 C 2.486438 2.329434 1.367344 0.000000 5 S 1.735745 2.573930 2.573930 1.735745 0.000000 6 H 3.539944 3.378311 2.208409 1.081684 2.462486 7 H 3.353490 2.226271 1.084726 2.162372 3.621822 8 H 2.162372 1.084726 2.226271 3.353490 3.621822 9 H 1.081684 2.208409 3.378311 3.539944 2.462486 6 7 8 9 6 H 0.000000 7 H 2.635780 0.000000 8 H 4.361297 2.642352 0.000000 9 H 4.569254 4.361297 2.635780 0.000000 Stoichiometry C4H4S Framework group C2V[C2(S),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.243219 -0.011548 2 6 0 0.000000 0.715206 -1.272830 3 6 0 0.000000 -0.715206 -1.272830 4 6 0 0.000000 -1.243219 -0.011548 5 16 0 0.000000 0.000000 1.199739 6 1 0 0.000000 -2.284627 0.280871 7 1 0 0.000000 -1.321176 -2.172514 8 1 0 0.000000 1.321176 -2.172514 9 1 0 0.000000 2.284627 0.280871 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9700494 5.3528525 3.2021927 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 0.3047524880D+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 **** 4 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 **** 5 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 **** 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 **** 9 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 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 201.6781308322 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 87 RedAO= T EigKep= 1.72D-03 NBF= 36 9 12 30 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 12 30 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=9355723. 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) = -553.002627973 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) Virtual (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.90515 -10.21155 -10.21155 -10.19134 -10.19091 Alpha occ. eigenvalues -- -7.96650 -5.93047 -5.92679 -5.92366 -0.87299 Alpha occ. eigenvalues -- -0.72944 -0.72002 -0.56171 -0.54963 -0.51137 Alpha occ. eigenvalues -- -0.41175 -0.38984 -0.38421 -0.37319 -0.34079 Alpha occ. eigenvalues -- -0.24816 -0.23281 Alpha virt. eigenvalues -- -0.00754 0.03546 0.07139 0.10183 0.10663 Alpha virt. eigenvalues -- 0.15300 0.17494 0.17788 0.24799 0.29933 Alpha virt. eigenvalues -- 0.30792 0.37168 0.39306 0.41861 0.44964 Alpha virt. eigenvalues -- 0.47837 0.53403 0.55043 0.57731 0.59259 Alpha virt. eigenvalues -- 0.61707 0.64592 0.65326 0.79227 0.79300 Alpha virt. eigenvalues -- 0.80360 0.80792 0.83392 0.85153 0.85667 Alpha virt. eigenvalues -- 0.91316 0.92275 0.98816 1.00941 1.05498 Alpha virt. eigenvalues -- 1.08621 1.11761 1.16196 1.31991 1.36406 Alpha virt. eigenvalues -- 1.42533 1.46745 1.50134 1.72980 1.81557 Alpha virt. eigenvalues -- 1.85111 1.88173 1.95060 2.01545 2.17964 Alpha virt. eigenvalues -- 2.22103 2.24880 2.25497 2.26318 2.46092 Alpha virt. eigenvalues -- 2.47439 2.60115 2.64428 2.87788 2.99005 Alpha virt. eigenvalues -- 3.94049 4.10451 4.11034 4.30961 4.43628 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -88.90515 -10.21155 -10.21155 -10.19134 -10.19091 1 1 C 1S 0.00001 0.70198 0.70191 -0.01194 -0.01181 2 2S 0.00013 0.03512 0.03493 -0.00088 -0.00086 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00005 -0.00037 -0.00035 0.00010 0.00014 5 2PZ 0.00006 0.00026 0.00029 0.00026 0.00017 6 3S 0.00013 -0.01209 -0.00964 0.00273 0.00541 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00024 0.00229 0.00162 -0.00050 -0.00190 9 3PZ -0.00004 -0.00007 0.00059 -0.00143 -0.00206 10 4XX -0.00002 -0.00665 -0.00676 0.00006 0.00005 11 4YY -0.00003 -0.00636 -0.00660 0.00002 -0.00011 12 4ZZ -0.00002 -0.00645 -0.00654 -0.00009 -0.00019 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00008 0.00018 0.00012 0.00000 -0.00005 16 2 C 1S 0.00000 0.01166 0.01152 0.70179 0.70205 17 2S -0.00001 0.00014 0.00032 0.03476 0.03538 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00002 0.00002 -0.00009 0.00014 -0.00029 20 2PZ -0.00004 -0.00021 -0.00024 0.00018 0.00027 21 3S -0.00020 0.00304 0.00380 -0.00743 -0.01666 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00009 0.00003 0.00019 -0.00059 0.00305 24 3PZ -0.00016 0.00176 0.00171 -0.00109 -0.00343 25 4XX 0.00000 -0.00022 -0.00018 -0.00687 -0.00663 26 4YY 0.00003 -0.00019 -0.00033 -0.00688 -0.00619 27 4ZZ 0.00000 -0.00027 -0.00034 -0.00661 -0.00630 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00002 -0.00008 0.00001 -0.00001 0.00002 31 3 C 1S 0.00000 0.01166 -0.01152 0.70179 -0.70205 32 2S -0.00001 0.00014 -0.00032 0.03476 -0.03538 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00002 -0.00002 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55 4XX -0.00002 -0.00665 0.00676 0.00006 -0.00005 56 4YY -0.00003 -0.00636 0.00660 0.00002 0.00011 57 4ZZ -0.00002 -0.00645 0.00654 -0.00009 0.00019 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00008 -0.00018 0.00012 0.00000 -0.00005 61 5 S 1S 0.99611 -0.00001 0.00000 -0.00001 0.00000 62 2S 0.01487 -0.00004 0.00000 -0.00005 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00002 0.00000 0.00004 65 2PZ -0.00008 0.00001 0.00000 -0.00001 0.00000 66 3S -0.02415 0.00000 0.00000 -0.00049 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00015 0.00000 -0.00030 69 3PZ 0.00014 -0.00035 0.00000 0.00012 0.00000 70 4S 0.00274 0.00673 0.00000 0.00093 0.00000 71 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PY 0.00000 0.00000 0.00135 0.00000 0.00023 73 4PZ -0.00004 -0.00339 0.00000 -0.00053 0.00000 74 5XX 0.00851 -0.00025 0.00000 -0.00010 0.00000 75 5YY 0.00851 -0.00027 0.00000 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0.00000 0.00000 85 2S 0.00001 0.00000 0.00000 0.00000 0.00000 86 9 H 1S -0.00001 0.00000 0.00000 -0.00003 0.00000 87 2S -0.00035 0.00000 0.00000 -0.00053 0.00000 81 82 83 84 85 81 2S 0.11861 82 7 H 1S -0.00054 0.21458 83 2S -0.00273 0.10896 0.14903 84 8 H 1S 0.00000 0.00000 -0.00037 0.21458 85 2S -0.00012 -0.00037 -0.00186 0.10896 0.14903 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00039 87 2S -0.00007 0.00000 -0.00012 -0.00054 -0.00273 86 87 86 9 H 1S 0.21122 87 2S 0.09761 0.11861 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.70503 3 2PX 0.61808 4 2PY 0.71713 5 2PZ 0.70666 6 3S 0.59734 7 3PX 0.49383 8 3PY 0.26285 9 3PZ 0.23720 10 4XX -0.02519 11 4YY 0.01733 12 4ZZ 0.00139 13 4XY 0.00247 14 4XZ 0.00667 15 4YZ 0.01304 16 2 C 1S 1.99181 17 2S 0.71005 18 2PX 0.58965 19 2PY 0.73849 20 2PZ 0.74851 21 3S 0.49309 22 3PX 0.43308 23 3PY 0.20210 24 3PZ 0.17831 25 4XX -0.02463 26 4YY 0.00318 27 4ZZ 0.00975 28 4XY 0.00520 29 4XZ 0.00422 30 4YZ 0.01305 31 3 C 1S 1.99181 32 2S 0.71005 33 2PX 0.58965 34 2PY 0.73849 35 2PZ 0.74851 36 3S 0.49309 37 3PX 0.43308 38 3PY 0.20210 39 3PZ 0.17831 40 4XX -0.02463 41 4YY 0.00318 42 4ZZ 0.00975 43 4XY 0.00520 44 4XZ 0.00422 45 4YZ 0.01305 46 4 C 1S 1.99187 47 2S 0.70503 48 2PX 0.61808 49 2PY 0.71713 50 2PZ 0.70666 51 3S 0.59734 52 3PX 0.49383 53 3PY 0.26285 54 3PZ 0.23720 55 4XX -0.02519 56 4YY 0.01733 57 4ZZ 0.00139 58 4XY 0.00247 59 4XZ 0.00667 60 4YZ 0.01304 61 5 S 1S 1.99863 62 2S 1.98820 63 2PX 1.99105 64 2PY 1.98739 65 2PZ 1.98908 66 3S 1.41943 67 3PX 1.13709 68 3PY 0.84347 69 3PZ 1.04238 70 4S 0.44091 71 4PX 0.53970 72 4PY 0.09904 73 4PZ 0.21742 74 5XX -0.02332 75 5YY 0.00786 76 5ZZ -0.00114 77 5XY 0.01791 78 5XZ 0.00788 79 5YZ 0.04268 80 6 H 1S 0.52320 81 2S 0.30322 82 7 H 1S 0.52870 83 2S 0.33049 84 8 H 1S 0.52870 85 2S 0.33049 86 9 H 1S 0.52320 87 2S 0.30322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.222872 0.592674 -0.047489 -0.064031 0.323397 0.002721 2 C 0.592674 4.803893 0.528316 -0.047489 -0.083921 0.004633 3 C -0.047489 0.528316 4.803893 0.592674 -0.083921 -0.022878 4 C -0.064031 -0.047489 0.592674 5.222872 0.323397 0.359366 5 S 0.323397 -0.083921 -0.083921 0.323397 15.329551 -0.038628 6 H 0.002721 0.004633 -0.022878 0.359366 -0.038628 0.525055 7 H 0.006315 -0.041902 0.362525 -0.050098 0.007202 -0.003665 8 H -0.050098 0.362525 -0.041902 0.006315 0.007202 -0.000121 9 H 0.359366 -0.022878 0.004633 0.002721 -0.038628 -0.000068 7 8 9 1 C 0.006315 -0.050098 0.359366 2 C -0.041902 0.362525 -0.022878 3 C 0.362525 -0.041902 0.004633 4 C -0.050098 0.006315 0.002721 5 S 0.007202 0.007202 -0.038628 6 H -0.003665 -0.000121 -0.000068 7 H 0.581528 -0.002600 -0.000121 8 H -0.002600 0.581528 -0.003665 9 H -0.000121 -0.003665 0.525055 Mulliken charges: 1 1 C -0.345726 2 C -0.095851 3 C -0.095851 4 C -0.345726 5 S 0.254351 6 H 0.173585 7 H 0.140817 8 H 0.140817 9 H 0.173585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.172141 2 C 0.044965 3 C 0.044965 4 C -0.172141 5 S 0.254351 Electronic spatial extent (au): = 401.7573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6316 Tot= 0.6316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4598 YY= -30.9699 ZZ= -34.3665 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5277 YY= 3.9622 ZZ= 0.5656 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.7809 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4799 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9573 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.8280 YYYY= -193.1409 ZZZZ= -275.0663 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.8695 XXZZ= -59.7178 YYZZ= -76.4733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.016781308322D+02 E-N=-1.707754415971D+03 KE= 5.501590682058D+02 Symmetry A1 KE= 3.969624427670D+02 Symmetry A2 KE= 2.321694168671D+00 Symmetry B1 KE= 4.045908335261D+01 Symmetry B2 KE= 1.104158479175D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -88.905151 120.978824 2 (A1)--O -10.211547 15.882212 3 (B2)--O -10.211547 15.880664 4 (A1)--O -10.191338 15.876170 5 (B2)--O -10.190912 15.884865 6 (A1)--O -7.966499 18.500247 7 (B2)--O -5.930469 17.500666 8 (A1)--O -5.926788 17.502948 9 (B1)--O -5.923660 17.524985 10 (A1)--O -0.872987 1.697033 11 (A1)--O -0.729442 1.997301 12 (B2)--O -0.720017 1.627976 13 (A1)--O -0.561709 1.592938 14 (B2)--O -0.549633 1.427099 15 (A1)--O -0.511374 1.144184 16 (B2)--O -0.411748 1.317486 17 (A1)--O -0.389836 1.409905 18 (B2)--O -0.384205 1.569168 19 (B1)--O -0.373186 1.143139 20 (A1)--O -0.340794 1.899460 21 (B1)--O -0.248163 1.561417 22 (A2)--O -0.232811 1.160847 23 (B1)--V -0.007542 1.521490 24 (B2)--V 0.035463 1.595726 25 (A2)--V 0.071386 1.420445 26 (A1)--V 0.101832 0.917142 27 (A1)--V 0.106633 1.785111 28 (B2)--V 0.152997 1.015623 29 (B2)--V 0.174942 1.221337 30 (A1)--V 0.177881 1.009680 31 (A1)--V 0.247994 1.301991 32 (B2)--V 0.299325 1.485578 33 (A1)--V 0.307920 1.761979 34 (B1)--V 0.371682 2.130783 35 (A1)--V 0.393058 2.409284 36 (B2)--V 0.418607 2.557600 37 (B2)--V 0.449639 1.802528 38 (A1)--V 0.478371 2.074616 39 (A1)--V 0.534034 1.719825 40 (B1)--V 0.550435 2.047914 41 (A2)--V 0.577313 2.133814 42 (B2)--V 0.592594 2.410599 43 (A1)--V 0.617074 2.188319 44 (B1)--V 0.645915 2.252230 45 (A2)--V 0.653263 2.265057 46 (B1)--V 0.792274 2.206085 47 (B2)--V 0.793000 2.234435 48 (A1)--V 0.803602 2.483206 49 (A2)--V 0.807922 2.180392 50 (B2)--V 0.833921 2.575584 51 (A1)--V 0.851535 2.641121 52 (B2)--V 0.856666 2.843569 53 (A1)--V 0.913163 2.581822 54 (B2)--V 0.922749 2.437177 55 (A1)--V 0.988163 2.426573 56 (B2)--V 1.009405 2.720782 57 (A1)--V 1.054979 2.624150 58 (A1)--V 1.086213 2.109365 59 (B2)--V 1.117607 2.255615 60 (B2)--V 1.161961 2.500744 61 (A1)--V 1.319907 2.577191 62 (B1)--V 1.364060 2.521632 63 (B1)--V 1.425334 2.593210 64 (B2)--V 1.467446 2.583685 65 (A2)--V 1.501336 2.715672 66 (A2)--V 1.729795 2.929625 67 (A1)--V 1.815569 3.210321 68 (B1)--V 1.851110 3.097348 69 (A1)--V 1.881735 3.375948 70 (A1)--V 1.950598 3.367020 71 (B2)--V 2.015448 3.580305 72 (B2)--V 2.179643 3.744415 73 (B2)--V 2.221028 3.679353 74 (A1)--V 2.248800 4.079936 75 (B1)--V 2.254968 3.482162 76 (A2)--V 2.263175 3.481724 77 (A2)--V 2.460922 3.713294 78 (A1)--V 2.474392 4.078046 79 (B2)--V 2.601146 4.261463 80 (A1)--V 2.644279 4.546712 81 (B2)--V 2.877875 4.842148 82 (B2)--V 2.990048 4.585655 83 (A1)--V 3.940489 12.614878 84 (B2)--V 4.104508 10.139243 85 (A1)--V 4.110343 10.203839 86 (A1)--V 4.309611 10.437758 87 (B2)--V 4.436279 10.137284 Total kinetic energy from orbitals= 5.501590682058D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/277313/Gau-6353.EIn" output file "/scratch/webmo-13362/277313/Gau-6353.EOu" message file "/scratch/webmo-13362/277313/Gau-6353.EMs" fchk file "/scratch/webmo-13362/277313/Gau-6353.EFC" mat. el file "/scratch/webmo-13362/277313/Gau-6353.EUF" Writing Wrt12E file "/scratch/webmo-13362/277313/Gau-6353.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 3828 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: C4H4S thiophene C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.21151 2 C 1 s Val( 2s) 1.05706 -0.19086 3 C 1 s Ryd( 3s) 0.00116 0.96751 4 C 1 s Ryd( 4s) 0.00006 4.20000 5 C 1 px Val( 2p) 1.13380 -0.13684 6 C 1 px Ryd( 3p) 0.00130 0.60562 7 C 1 py Val( 2p) 1.18011 -0.08453 8 C 1 py Ryd( 3p) 0.00380 1.00299 9 C 1 pz Val( 2p) 1.05613 -0.06719 10 C 1 pz Ryd( 3p) 0.00459 0.63350 11 C 1 dxy Ryd( 3d) 0.00062 1.72769 12 C 1 dxz Ryd( 3d) 0.00076 1.86901 13 C 1 dyz Ryd( 3d) 0.00173 2.23008 14 C 1 dx2y2 Ryd( 3d) 0.00132 2.07691 15 C 1 dz2 Ryd( 3d) 0.00086 2.24642 16 C 2 s Cor( 1s) 2.00000 -10.19110 17 C 2 s Val( 2s) 0.97745 -0.10038 18 C 2 s Ryd( 3s) 0.00083 0.99868 19 C 2 s Ryd( 4s) 0.00006 4.20158 20 C 2 px Val( 2p) 1.03881 -0.10251 21 C 2 px Ryd( 3p) 0.00090 0.61301 22 C 2 py Val( 2p) 1.08719 -0.01622 23 C 2 py Ryd( 3p) 0.00428 0.78622 24 C 2 pz Val( 2p) 1.16392 -0.03485 25 C 2 pz Ryd( 3p) 0.00458 0.92851 26 C 2 dxy Ryd( 3d) 0.00050 1.87992 27 C 2 dxz Ryd( 3d) 0.00057 1.86138 28 C 2 dyz Ryd( 3d) 0.00106 2.32187 29 C 2 dx2y2 Ryd( 3d) 0.00072 2.25916 30 C 2 dz2 Ryd( 3d) 0.00089 2.34165 31 C 3 s Cor( 1s) 2.00000 -10.19110 32 C 3 s Val( 2s) 0.97745 -0.10038 33 C 3 s Ryd( 3s) 0.00083 0.99868 34 C 3 s Ryd( 4s) 0.00006 4.20158 35 C 3 px Val( 2p) 1.03881 -0.10251 36 C 3 px Ryd( 3p) 0.00090 0.61301 37 C 3 py Val( 2p) 1.08719 -0.01622 38 C 3 py Ryd( 3p) 0.00428 0.78622 39 C 3 pz Val( 2p) 1.16392 -0.03485 40 C 3 pz Ryd( 3p) 0.00458 0.92851 41 C 3 dxy Ryd( 3d) 0.00050 1.87992 42 C 3 dxz Ryd( 3d) 0.00057 1.86138 43 C 3 dyz Ryd( 3d) 0.00106 2.32187 44 C 3 dx2y2 Ryd( 3d) 0.00072 2.25916 45 C 3 dz2 Ryd( 3d) 0.00089 2.34165 46 C 4 s Cor( 1s) 2.00000 -10.21151 47 C 4 s Val( 2s) 1.05706 -0.19086 48 C 4 s Ryd( 3s) 0.00116 0.96751 49 C 4 s Ryd( 4s) 0.00006 4.20000 50 C 4 px Val( 2p) 1.13380 -0.13684 51 C 4 px Ryd( 3p) 0.00130 0.60562 52 C 4 py Val( 2p) 1.18011 -0.08453 53 C 4 py Ryd( 3p) 0.00380 1.00299 54 C 4 pz Val( 2p) 1.05613 -0.06719 55 C 4 pz Ryd( 3p) 0.00459 0.63350 56 C 4 dxy Ryd( 3d) 0.00062 1.72769 57 C 4 dxz Ryd( 3d) 0.00076 1.86901 58 C 4 dyz Ryd( 3d) 0.00173 2.23008 59 C 4 dx2y2 Ryd( 3d) 0.00132 2.07691 60 C 4 dz2 Ryd( 3d) 0.00086 2.24642 61 S 5 s Cor( 1s) 2.00000 -88.61040 62 S 5 s Cor( 2s) 1.99999 -8.26066 63 S 5 s Val( 3s) 1.63738 -0.51256 64 S 5 s Ryd( 4s) 0.00576 0.50626 65 S 5 s Ryd( 5s) 0.00000 3.95784 66 S 5 px Cor( 2p) 2.00000 -5.92361 67 S 5 px Val( 3p) 1.63259 -0.23481 68 S 5 px Ryd( 4p) 0.00430 0.38796 69 S 5 py Cor( 2p) 1.99998 -5.93036 70 S 5 py Val( 3p) 0.90266 -0.14590 71 S 5 py Ryd( 4p) 0.00592 0.40415 72 S 5 pz Cor( 2p) 1.99998 -5.92678 73 S 5 pz Val( 3p) 1.34562 -0.18235 74 S 5 pz Ryd( 4p) 0.00156 0.34090 75 S 5 dxy Ryd( 3d) 0.00561 0.83319 76 S 5 dxz Ryd( 3d) 0.00297 0.83822 77 S 5 dyz Ryd( 3d) 0.01051 1.17308 78 S 5 dx2y2 Ryd( 3d) 0.00338 0.96552 79 S 5 dz2 Ryd( 3d) 0.00300 0.99007 80 H 6 s Val( 1s) 0.74128 0.11674 81 H 6 s Ryd( 2s) 0.00052 0.55559 82 H 7 s Val( 1s) 0.75190 0.11227 83 H 7 s Ryd( 2s) 0.00062 0.56481 84 H 8 s Val( 1s) 0.75190 0.11227 85 H 8 s Ryd( 2s) 0.00062 0.56481 86 H 9 s Val( 1s) 0.74128 0.11674 87 H 9 s Ryd( 2s) 0.00052 0.55559 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.44332 2.00000 4.42710 0.01623 6.44332 C 2 -0.28174 2.00000 4.26737 0.01438 6.28174 C 3 -0.28174 2.00000 4.26737 0.01438 6.28174 C 4 -0.44332 2.00000 4.42710 0.01623 6.44332 S 5 0.43878 9.99996 5.51826 0.04301 15.56122 H 6 0.25820 0.00000 0.74128 0.00052 0.74180 H 7 0.24748 0.00000 0.75190 0.00062 0.75252 H 8 0.24748 0.00000 0.75190 0.00062 0.75252 H 9 0.25820 0.00000 0.74128 0.00052 0.74180 ==================================================================== * Total * 0.00000 17.99994 25.89354 0.10652 44.00000 Natural Population --------------------------------------------------------- Core 17.99994 ( 99.9997% of 18) Valence 25.89354 ( 99.5905% of 26) Natural Minimal Basis 43.89348 ( 99.7579% of 44) Natural Rydberg Basis 0.10652 ( 0.2421% of 44) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 3.37)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.98)2p( 3.29)3p( 0.01) C 3 [core]2s( 0.98)2p( 3.29)3p( 0.01) C 4 [core]2s( 1.06)2p( 3.37)3p( 0.01)3d( 0.01) S 5 [core]3s( 1.64)3p( 3.88)4s( 0.01)3d( 0.03)4p( 0.01) H 6 1s( 0.74) H 7 1s( 0.75) H 8 1s( 0.75) H 9 1s( 0.74) 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 41.92783 2.07217 9 10 0 3 2 2 2 2 1.88 42.67640 1.32360 9 11 0 2 1 2 3 2 1.74 42.67640 1.32360 9 11 0 2 1 2 4 2 1.63 43.23988 0.76012 9 11 0 2 0 2 5 2 1.56 43.23988 0.76012 9 11 0 2 0 2 6 2 1.48 43.23988 0.76012 9 11 0 2 0 2 7 2 1.63 43.23988 0.76012 9 11 0 2 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99994 (100.000% of 18) Valence Lewis 25.23994 ( 97.077% of 26) ================== ============================= Total Lewis 43.23988 ( 98.272% of 44) ----------------------------------------------------- Valence non-Lewis 0.71203 ( 1.618% of 44) Rydberg non-Lewis 0.04810 ( 0.109% of 44) ================== ============================= Total non-Lewis 0.76012 ( 1.728% of 44) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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. (2.00000) 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) C 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 4. (2.00000) CR ( 1) C 4 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 5. (2.00000) CR ( 1) S 5 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 6. (1.99999) CR ( 2) S 5 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 7. (2.00000) CR ( 3) S 5 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 8. (1.99998) CR ( 4) S 5 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 9. (1.99998) CR ( 5) S 5 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 10. (1.98648) LP ( 1) S 5 s( 64.56%)p 0.55( 35.42%)d 0.00( 0.03%) 0.0000 0.0000 0.8031 0.0243 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5950 0.0100 0.0000 0.0000 0.0000 0.0083 -0.0139 11. (1.63674) LP ( 2) S 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0304 0.0000 0.0000 0.0000 12. (1.98689) BD ( 1) C 1- C 2 ( 50.19%) 0.7085* C 1 s( 40.12%)p 1.49( 59.81%)d 0.00( 0.07%) 0.0000 0.6333 -0.0098 -0.0043 0.0000 0.0000 -0.2627 0.0236 -0.7259 -0.0390 0.0000 0.0000 0.0159 -0.0101 0.0189 ( 49.81%) 0.7057* C 2 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 0.5935 -0.0159 -0.0009 0.0000 0.0000 0.3585 0.0362 0.7189 0.0083 0.0000 0.0000 0.0134 -0.0068 0.0224 13. (1.88348) BD ( 2) C 1- C 2 ( 52.99%) 0.7279* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0151 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.0140 0.0000 0.0000 0.0000 ( 47.01%) 0.6856* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0021 0.0251 0.0000 0.0000 0.0000 14. (1.98217) BD ( 1) C 1- S 5 ( 51.94%) 0.7207* C 1 s( 25.73%)p 2.88( 74.10%)d 0.01( 0.17%) 0.0000 0.5072 0.0081 0.0027 0.0000 0.0000 -0.5666 0.0292 0.6464 0.0361 0.0000 0.0000 -0.0328 -0.0223 0.0112 ( 48.06%) 0.6933* S 5 s( 17.91%)p 4.54( 81.34%)d 0.04( 0.75%) 0.0000 0.0000 0.4206 -0.0471 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7009 -0.0560 0.0000 -0.5648 0.0057 0.0000 0.0000 -0.0747 -0.0364 0.0235 15. (1.98749) BD ( 1) C 1- H 9 ( 63.09%) 0.7943* C 1 s( 33.97%)p 1.94( 65.96%)d 0.00( 0.07%) 0.0000 0.5828 0.0005 0.0018 0.0000 0.0000 0.7799 -0.0030 0.2266 -0.0025 0.0000 0.0000 0.0137 -0.0218 -0.0073 ( 36.91%) 0.6075* H 9 s(100.00%) 1.0000 0.0025 16. (1.97909) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 33.57%)p 1.98( 66.37%)d 0.00( 0.06%) 0.0000 0.5794 -0.0005 -0.0021 0.0000 0.0000 -0.8105 -0.0089 -0.0732 -0.0364 0.0000 0.0000 -0.0018 -0.0242 -0.0078 ( 50.00%) 0.7071* C 3 s( 33.57%)p 1.98( 66.37%)d 0.00( 0.06%) 0.0000 0.5794 -0.0005 -0.0021 0.0000 0.0000 0.8105 0.0089 -0.0732 -0.0364 0.0000 0.0000 0.0018 -0.0242 -0.0078 17. (1.97878) BD ( 1) C 2- H 8 ( 62.46%) 0.7903* C 2 s( 31.11%)p 2.21( 68.81%)d 0.00( 0.07%) 0.0000 0.5577 0.0117 0.0027 0.0000 0.0000 0.4607 -0.0081 -0.6897 0.0112 0.0000 0.0000 -0.0203 -0.0093 0.0147 ( 37.54%) 0.6127* H 8 s(100.00%) 1.0000 0.0015 18. (1.98689) BD ( 1) C 3- C 4 ( 49.81%) 0.7057* C 3 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 0.5935 -0.0159 -0.0009 0.0000 0.0000 -0.3585 -0.0362 0.7189 0.0083 0.0000 0.0000 -0.0134 -0.0068 0.0224 ( 50.19%) 0.7085* C 4 s( 40.12%)p 1.49( 59.81%)d 0.00( 0.07%) 0.0000 0.6333 -0.0098 -0.0043 0.0000 0.0000 0.2627 -0.0236 -0.7259 -0.0390 0.0000 0.0000 -0.0159 -0.0101 0.0189 19. (1.88348) BD ( 2) C 3- C 4 ( 47.01%) 0.6856* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0126 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0251 0.0000 0.0000 0.0000 ( 52.99%) 0.7279* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0151 0.0000 0.0000 0.0000 0.0000 0.0198 -0.0140 0.0000 0.0000 0.0000 20. (1.97878) BD ( 1) C 3- H 7 ( 62.46%) 0.7903* C 3 s( 31.11%)p 2.21( 68.81%)d 0.00( 0.07%) 0.0000 0.5577 0.0117 0.0027 0.0000 0.0000 -0.4607 0.0081 -0.6897 0.0112 0.0000 0.0000 0.0203 -0.0093 0.0147 ( 37.54%) 0.6127* H 7 s(100.00%) 1.0000 0.0015 21. (1.98217) BD ( 1) C 4- S 5 ( 51.94%) 0.7207* C 4 s( 25.73%)p 2.88( 74.10%)d 0.01( 0.17%) 0.0000 0.5072 0.0081 0.0027 0.0000 0.0000 0.5666 -0.0292 0.6464 0.0361 0.0000 0.0000 0.0328 -0.0223 0.0112 ( 48.06%) 0.6933* S 5 s( 17.91%)p 4.54( 81.34%)d 0.04( 0.75%) 0.0000 0.0000 0.4206 -0.0471 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7009 0.0560 0.0000 -0.5648 0.0057 0.0000 0.0000 0.0747 -0.0364 0.0235 22. (1.98749) BD ( 1) C 4- H 6 ( 63.09%) 0.7943* C 4 s( 33.97%)p 1.94( 65.96%)d 0.00( 0.07%) 0.0000 0.5828 0.0005 0.0018 0.0000 0.0000 -0.7799 0.0030 0.2266 -0.0025 0.0000 0.0000 -0.0137 -0.0218 -0.0073 ( 36.91%) 0.6075* H 6 s(100.00%) 1.0000 0.0025 ---------------- non-Lewis ---------------------------------------------------- 23. (0.01329) BD*( 1) C 1- C 2 ( 49.81%) 0.7057* C 1 s( 40.12%)p 1.49( 59.81%)d 0.00( 0.07%) 0.0000 0.6333 -0.0098 -0.0043 0.0000 0.0000 -0.2627 0.0236 -0.7259 -0.0390 0.0000 0.0000 0.0159 -0.0101 0.0189 ( 50.19%) -0.7085* C 2 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 0.5935 -0.0159 -0.0009 0.0000 0.0000 0.3585 0.0362 0.7189 0.0083 0.0000 0.0000 0.0134 -0.0068 0.0224 24. (0.29077) BD*( 2) C 1- C 2 ( 47.01%) 0.6856* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0151 0.0000 0.0000 0.0000 0.0000 0.0198 0.0140 0.0000 0.0000 0.0000 ( 52.99%) -0.7279* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0126 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.0251 0.0000 0.0000 0.0000 25. (0.01844) BD*( 1) C 1- S 5 ( 48.06%) 0.6933* C 1 s( 25.73%)p 2.88( 74.10%)d 0.01( 0.17%) 0.0000 0.5072 0.0081 0.0027 0.0000 0.0000 -0.5666 0.0292 0.6464 0.0361 0.0000 0.0000 -0.0328 -0.0223 0.0112 ( 51.94%) -0.7207* S 5 s( 17.91%)p 4.54( 81.34%)d 0.04( 0.75%) 0.0000 0.0000 0.4206 -0.0471 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7009 -0.0560 0.0000 -0.5648 0.0057 0.0000 0.0000 -0.0747 -0.0364 0.0235 26. (0.01221) BD*( 1) C 1- H 9 ( 36.91%) 0.6075* C 1 s( 33.97%)p 1.94( 65.96%)d 0.00( 0.07%) 0.0000 -0.5828 -0.0005 -0.0018 0.0000 0.0000 -0.7799 0.0030 -0.2266 0.0025 0.0000 0.0000 -0.0137 0.0218 0.0073 ( 63.09%) -0.7943* H 9 s(100.00%) -1.0000 -0.0025 27. (0.01333) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 33.57%)p 1.98( 66.37%)d 0.00( 0.06%) 0.0000 0.5794 -0.0005 -0.0021 0.0000 0.0000 -0.8105 -0.0089 -0.0732 -0.0364 0.0000 0.0000 -0.0018 -0.0242 -0.0078 ( 50.00%) -0.7071* C 3 s( 33.57%)p 1.98( 66.37%)d 0.00( 0.06%) 0.0000 0.5794 -0.0005 -0.0021 0.0000 0.0000 0.8105 0.0089 -0.0732 -0.0364 0.0000 0.0000 0.0018 -0.0242 -0.0078 28. (0.01465) BD*( 1) C 2- H 8 ( 37.54%) 0.6127* C 2 s( 31.11%)p 2.21( 68.81%)d 0.00( 0.07%) 0.0000 -0.5577 -0.0117 -0.0027 0.0000 0.0000 -0.4607 0.0081 0.6897 -0.0112 0.0000 0.0000 0.0203 0.0093 -0.0147 ( 62.46%) -0.7903* H 8 s(100.00%) -1.0000 -0.0015 29. (0.01329) BD*( 1) C 3- C 4 ( 50.19%) 0.7085* C 3 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 -0.5935 0.0159 0.0009 0.0000 0.0000 0.3585 0.0362 -0.7189 -0.0083 0.0000 0.0000 0.0134 0.0068 -0.0224 ( 49.81%) -0.7057* C 4 s( 40.12%)p 1.49( 59.81%)d 0.00( 0.07%) 0.0000 -0.6333 0.0098 0.0043 0.0000 0.0000 -0.2627 0.0236 0.7259 0.0390 0.0000 0.0000 0.0159 0.0101 -0.0189 30. (0.29077) BD*( 2) C 3- C 4 ( 52.99%) 0.7279* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0126 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0251 0.0000 0.0000 0.0000 ( 47.01%) -0.6856* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0151 0.0000 0.0000 0.0000 0.0000 0.0198 -0.0140 0.0000 0.0000 0.0000 31. (0.01465) BD*( 1) C 3- H 7 ( 37.54%) 0.6127* C 3 s( 31.11%)p 2.21( 68.81%)d 0.00( 0.07%) 0.0000 -0.5577 -0.0117 -0.0027 0.0000 0.0000 0.4607 -0.0081 0.6897 -0.0112 0.0000 0.0000 -0.0203 0.0093 -0.0147 ( 62.46%) -0.7903* H 7 s(100.00%) -1.0000 -0.0015 32. (0.01844) BD*( 1) C 4- S 5 ( 48.06%) 0.6933* C 4 s( 25.73%)p 2.88( 74.10%)d 0.01( 0.17%) 0.0000 0.5072 0.0081 0.0027 0.0000 0.0000 0.5666 -0.0292 0.6464 0.0361 0.0000 0.0000 0.0328 -0.0223 0.0112 ( 51.94%) -0.7207* S 5 s( 17.91%)p 4.54( 81.34%)d 0.04( 0.75%) 0.0000 0.0000 0.4206 -0.0471 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7009 0.0560 0.0000 -0.5648 0.0057 0.0000 0.0000 0.0747 -0.0364 0.0235 33. (0.01221) BD*( 1) C 4- H 6 ( 36.91%) 0.6075* C 4 s( 33.97%)p 1.94( 65.96%)d 0.00( 0.07%) 0.0000 -0.5828 -0.0005 -0.0018 0.0000 0.0000 0.7799 -0.0030 -0.2266 0.0025 0.0000 0.0000 0.0137 0.0218 0.0073 ( 63.09%) -0.7943* H 6 s(100.00%) -1.0000 -0.0025 34. (0.00385) RY ( 1) C 1 s( 10.99%)p 6.76( 74.28%)d 1.34( 14.73%) 0.0000 -0.0216 0.3306 -0.0129 0.0000 0.0000 0.0242 0.7507 0.0153 -0.4223 0.0000 0.0000 -0.1986 0.1826 0.2730 35. (0.00162) RY ( 2) C 1 s( 5.96%)p15.26( 90.93%)d 0.52( 3.11%) 0.0000 -0.0025 0.2440 -0.0082 0.0000 0.0000 0.0247 0.3358 -0.0540 0.8905 0.0000 0.0000 -0.1719 -0.0068 0.0386 36. (0.00129) RY ( 3) C 1 s( 0.00%)p 1.00( 46.98%)d 1.13( 53.02%) 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.6854 0.0000 0.0000 0.0000 0.0000 -0.0455 0.7268 0.0000 0.0000 0.0000 37. (0.00065) RY ( 4) C 1 s( 69.84%)p 0.24( 16.51%)d 0.20( 13.66%) 0.0000 0.0126 0.8304 -0.0932 0.0000 0.0000 -0.0126 -0.4052 0.0034 -0.0273 0.0000 0.0000 0.2893 0.1025 0.2058 38. (0.00045) RY ( 5) C 1 s( 0.00%)p 1.00( 38.21%)d 1.62( 61.79%) 0.0000 0.0000 0.0000 0.0000 0.0059 0.6181 0.0000 0.0000 0.0000 0.0000 -0.5640 0.5476 0.0000 0.0000 0.0000 39. (0.00004) RY ( 6) C 1 s( 84.16%)p 0.01( 0.80%)d 0.18( 15.04%) 40. (0.00001) RY ( 7) C 1 s( 1.63%)p 3.57( 5.80%)d56.95( 92.57%) 41. (0.00001) RY ( 8) C 1 s( 15.45%)p 0.19( 2.90%)d 5.29( 81.65%) 42. (0.00000) RY ( 9) C 1 s( 12.16%)p 0.73( 8.91%)d 6.49( 78.93%) 43. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 14.88%)d 5.72( 85.12%) 44. (0.00418) RY ( 1) C 2 s( 5.11%)p16.90( 86.37%)d 1.67( 8.52%) 0.0000 -0.0108 0.2257 -0.0065 0.0000 0.0000 0.0226 0.5502 -0.0184 -0.7484 0.0000 0.0000 0.2710 -0.0262 -0.1049 45. (0.00233) RY ( 2) C 2 s( 0.27%)p99.99( 98.72%)d 3.83( 1.02%) 0.0000 -0.0040 0.0477 -0.0190 0.0000 0.0000 -0.0334 0.7901 -0.0242 0.6010 0.0000 0.0000 -0.0156 -0.0759 -0.0645 46. (0.00072) RY ( 3) C 2 s( 0.00%)p 1.00( 49.66%)d 1.01( 50.34%) 0.0000 0.0000 0.0000 0.0000 -0.0042 0.7047 0.0000 0.0000 0.0000 0.0000 0.5254 0.4768 0.0000 0.0000 0.0000 47. (0.00057) RY ( 4) C 2 s( 0.00%)p 1.00( 40.78%)d 1.45( 59.22%) 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.6384 0.0000 0.0000 0.0000 0.0000 0.7626 0.1031 0.0000 0.0000 0.0000 48. (0.00027) RY ( 5) C 2 s( 70.87%)p 0.14( 10.10%)d 0.27( 19.03%) 0.0000 0.0144 0.8021 -0.2551 0.0000 0.0000 0.0051 -0.2382 0.0190 0.2095 0.0000 0.0000 0.2499 -0.0097 -0.3574 49. (0.00009) RY ( 6) C 2 s( 11.51%)p 0.15( 1.71%)d 7.54( 86.78%) 50. (0.00003) RY ( 7) C 2 s( 61.93%)p 0.00( 0.26%)d 0.61( 37.82%) 51. (0.00002) RY ( 8) C 2 s( 44.24%)p 0.05( 2.22%)d 1.21( 53.54%) 52. (0.00000) RY ( 9) C 2 s( 6.15%)p 0.12( 0.76%)d15.14( 93.10%) 53. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 9.63%)d 9.39( 90.37%) 54. (0.00418) RY ( 1) C 3 s( 5.11%)p16.90( 86.37%)d 1.67( 8.52%) 0.0000 -0.0108 0.2257 -0.0065 0.0000 0.0000 -0.0226 -0.5502 -0.0184 -0.7484 0.0000 0.0000 -0.2710 -0.0262 -0.1049 55. (0.00233) RY ( 2) C 3 s( 0.27%)p99.99( 98.72%)d 3.83( 1.02%) 0.0000 -0.0040 0.0477 -0.0190 0.0000 0.0000 0.0334 -0.7901 -0.0242 0.6010 0.0000 0.0000 0.0156 -0.0759 -0.0645 56. (0.00072) RY ( 3) C 3 s( 0.00%)p 1.00( 49.66%)d 1.01( 50.34%) 0.0000 0.0000 0.0000 0.0000 -0.0042 0.7047 0.0000 0.0000 0.0000 0.0000 -0.5254 0.4768 0.0000 0.0000 0.0000 57. (0.00057) RY ( 4) C 3 s( 0.00%)p 1.00( 40.78%)d 1.45( 59.22%) 0.0000 0.0000 0.0000 0.0000 0.0123 0.6384 0.0000 0.0000 0.0000 0.0000 0.7626 -0.1031 0.0000 0.0000 0.0000 58. (0.00027) RY ( 5) C 3 s( 70.87%)p 0.14( 10.10%)d 0.27( 19.03%) 0.0000 0.0144 0.8021 -0.2551 0.0000 0.0000 -0.0051 0.2382 0.0190 0.2095 0.0000 0.0000 -0.2499 -0.0097 -0.3574 59. (0.00009) RY ( 6) C 3 s( 11.51%)p 0.15( 1.71%)d 7.54( 86.78%) 60. (0.00003) RY ( 7) C 3 s( 61.93%)p 0.00( 0.26%)d 0.61( 37.82%) 61. (0.00002) RY ( 8) C 3 s( 44.24%)p 0.05( 2.22%)d 1.21( 53.54%) 62. (0.00000) RY ( 9) C 3 s( 6.15%)p 0.12( 0.76%)d15.14( 93.10%) 63. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 9.63%)d 9.39( 90.37%) 64. (0.00385) RY ( 1) C 4 s( 10.99%)p 6.76( 74.28%)d 1.34( 14.73%) 0.0000 -0.0216 0.3306 -0.0129 0.0000 0.0000 -0.0242 -0.7507 0.0153 -0.4223 0.0000 0.0000 0.1986 0.1826 0.2730 65. (0.00162) RY ( 2) C 4 s( 5.96%)p15.26( 90.93%)d 0.52( 3.11%) 0.0000 -0.0025 0.2440 -0.0082 0.0000 0.0000 -0.0247 -0.3358 -0.0540 0.8905 0.0000 0.0000 0.1719 -0.0068 0.0386 66. (0.00129) RY ( 3) C 4 s( 0.00%)p 1.00( 46.98%)d 1.13( 53.02%) 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.6854 0.0000 0.0000 0.0000 0.0000 0.0455 0.7268 0.0000 0.0000 0.0000 67. (0.00065) RY ( 4) C 4 s( 69.84%)p 0.24( 16.51%)d 0.20( 13.66%) 0.0000 0.0126 0.8304 -0.0932 0.0000 0.0000 0.0126 0.4052 0.0034 -0.0273 0.0000 0.0000 -0.2893 0.1025 0.2058 68. (0.00045) RY ( 5) C 4 s( 0.00%)p 1.00( 38.21%)d 1.62( 61.79%) 0.0000 0.0000 0.0000 0.0000 0.0059 0.6181 0.0000 0.0000 0.0000 0.0000 0.5640 0.5476 0.0000 0.0000 0.0000 69. (0.00004) RY ( 6) C 4 s( 84.16%)p 0.01( 0.80%)d 0.18( 15.04%) 70. (0.00001) RY ( 7) C 4 s( 1.63%)p 3.57( 5.80%)d56.95( 92.57%) 71. (0.00001) RY ( 8) C 4 s( 15.45%)p 0.19( 2.90%)d 5.29( 81.65%) 72. (0.00000) RY ( 9) C 4 s( 12.16%)p 0.73( 8.91%)d 6.49( 78.93%) 73. (0.00000) RY (10) C 4 s( 0.00%)p 1.00( 14.88%)d 5.72( 85.12%) 74. (0.00561) RY ( 1) S 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 75. (0.00313) RY ( 2) S 5 s( 1.09%)p31.63( 34.53%)d58.98( 64.38%) 0.0000 0.0000 -0.0008 0.1045 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 0.5876 0.0000 0.0000 0.0000 0.4352 0.6741 76. (0.00311) RY ( 3) S 5 s( 0.00%)p 1.00( 53.38%)d 0.87( 46.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6828 0.0000 0.0000 0.0000 77. (0.00072) RY ( 4) S 5 s( 46.07%)p 0.67( 31.04%)d 0.50( 22.88%) 0.0000 0.0000 0.0317 0.6776 -0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0661 -0.5532 0.0000 0.0000 0.0000 0.4730 0.0716 78. (0.00069) RY ( 5) S 5 s( 0.00%)p 1.00( 3.32%)d29.08( 96.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1160 0.1407 0.0000 0.0000 0.0000 0.0000 0.0000 0.9832 0.0000 0.0000 79. (0.00028) RY ( 6) S 5 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0630 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1486 0.0000 0.0000 80. (0.00001) RY ( 7) S 5 s( 22.44%)p 0.04( 0.93%)d 3.42( 76.63%) 81. (0.00000) RY ( 8) S 5 s( 51.41%)p 0.45( 23.07%)d 0.50( 25.52%) 82. (0.00000) RY ( 9) S 5 s( 78.61%)p 0.14( 11.21%)d 0.13( 10.18%) 83. (0.00000) RY (10) S 5 s( 0.00%)p 1.00( 46.71%)d 1.14( 53.29%) 84. (0.00053) RY ( 1) H 6 s(100.00%) -0.0025 1.0000 85. (0.00062) RY ( 1) H 7 s(100.00%) -0.0015 1.0000 86. (0.00062) RY ( 1) H 8 s(100.00%) -0.0015 1.0000 87. (0.00053) RY ( 1) H 9 s(100.00%) -0.0025 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 =============================================================================== 10. LP ( 1) S 5 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 2) S 5 -- -- 93.8 0.0 -- -- -- -- 12. BD ( 1) C 1- C 2 157.3 270.0 160.1 270.0 2.8 25.6 90.0 2.9 13. BD ( 2) C 1- C 2 157.3 270.0 90.5 180.7 89.3 89.1 179.8 89.1 14. BD ( 1) C 1- S 5 45.7 270.0 41.3 270.0 4.4 128.2 90.0 6.1 16. BD ( 1) C 2- C 3 90.0 270.0 94.0 270.0 4.0 94.0 90.0 4.0 18. BD ( 1) C 3- C 4 22.7 270.0 25.6 270.0 2.9 160.1 90.0 2.8 19. BD ( 2) C 3- C 4 22.7 270.0 89.1 180.2 89.1 90.5 179.3 89.3 21. BD ( 1) C 4- S 5 45.7 90.0 41.3 90.0 4.4 128.2 270.0 6.1 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 10. LP ( 1) S 5 23. BD*( 1) C 1- C 2 1.51 1.10 0.036 10. LP ( 1) S 5 29. BD*( 1) C 3- C 4 1.51 1.10 0.036 10. LP ( 1) S 5 34. RY ( 1) C 1 0.54 1.72 0.027 10. LP ( 1) S 5 64. RY ( 1) C 4 0.54 1.72 0.027 11. LP ( 2) S 5 24. BD*( 2) C 1- C 2 21.79 0.26 0.068 11. LP ( 2) S 5 30. BD*( 2) C 3- C 4 21.79 0.26 0.068 11. LP ( 2) S 5 38. RY ( 5) C 1 1.25 1.53 0.039 11. LP ( 2) S 5 68. RY ( 5) C 4 1.25 1.53 0.039 11. LP ( 2) S 5 76. RY ( 3) S 5 1.48 0.77 0.030 12. BD ( 1) C 1- C 2 26. BD*( 1) C 1- H 9 1.67 1.10 0.038 12. BD ( 1) C 1- C 2 27. BD*( 1) C 2- C 3 1.49 1.14 0.037 12. BD ( 1) C 1- C 2 28. BD*( 1) C 2- H 8 1.53 1.09 0.036 12. BD ( 1) C 1- C 2 31. BD*( 1) C 3- H 7 2.15 1.09 0.043 12. BD ( 1) C 1- C 2 32. BD*( 1) C 4- S 5 0.51 0.84 0.019 12. BD ( 1) C 1- C 2 54. RY ( 1) C 3 0.85 1.84 0.035 12. BD ( 1) C 1- C 2 55. RY ( 2) C 3 0.86 1.29 0.030 12. BD ( 1) C 1- C 2 75. RY ( 2) S 5 0.54 1.31 0.024 13. BD ( 2) C 1- C 2 30. BD*( 2) C 3- C 4 16.97 0.29 0.063 13. BD ( 2) C 1- C 2 57. RY ( 4) C 3 1.16 1.62 0.039 13. BD ( 2) C 1- C 2 74. RY ( 1) S 5 1.14 1.10 0.032 13. BD ( 2) C 1- C 2 76. RY ( 3) S 5 1.90 0.80 0.035 14. BD ( 1) C 1- S 5 27. BD*( 1) C 2- C 3 0.64 1.09 0.024 14. BD ( 1) C 1- S 5 28. BD*( 1) C 2- H 8 3.60 1.04 0.055 14. BD ( 1) C 1- S 5 29. BD*( 1) C 3- C 4 0.90 1.16 0.029 14. BD ( 1) C 1- S 5 33. BD*( 1) C 4- H 6 2.19 1.05 0.043 14. BD ( 1) C 1- S 5 44. RY ( 1) C 2 0.83 1.79 0.034 14. BD ( 1) C 1- S 5 45. RY ( 2) C 2 1.07 1.24 0.032 14. BD ( 1) C 1- S 5 64. RY ( 1) C 4 0.65 1.78 0.030 14. BD ( 1) C 1- S 5 65. RY ( 2) C 4 0.55 1.28 0.024 15. BD ( 1) C 1- H 9 23. BD*( 1) C 1- C 2 1.07 1.12 0.031 15. BD ( 1) C 1- H 9 27. BD*( 1) C 2- C 3 2.32 1.05 0.044 15. BD ( 1) C 1- H 9 32. BD*( 1) C 4- S 5 0.62 0.74 0.019 15. BD ( 1) C 1- H 9 44. RY ( 1) C 2 1.06 1.75 0.038 15. BD ( 1) C 1- H 9 75. RY ( 2) S 5 0.56 1.22 0.023 16. BD ( 1) C 2- C 3 23. BD*( 1) C 1- C 2 1.25 1.17 0.034 16. BD ( 1) C 2- C 3 26. BD*( 1) C 1- H 9 2.97 1.05 0.050 16. BD ( 1) C 2- C 3 28. BD*( 1) C 2- H 8 0.83 1.04 0.026 16. BD ( 1) C 2- C 3 29. BD*( 1) C 3- C 4 1.25 1.17 0.034 16. BD ( 1) C 2- C 3 31. BD*( 1) C 3- H 7 0.83 1.04 0.026 16. BD ( 1) C 2- C 3 33. BD*( 1) C 4- H 6 2.97 1.05 0.050 16. BD ( 1) C 2- C 3 34. RY ( 1) C 1 1.21 1.79 0.041 16. BD ( 1) C 2- C 3 64. RY ( 1) C 4 1.21 1.79 0.041 17. BD ( 1) C 2- H 8 23. BD*( 1) C 1- C 2 0.87 1.10 0.028 17. BD ( 1) C 2- H 8 25. BD*( 1) C 1- S 5 3.65 0.72 0.046 17. BD ( 1) C 2- H 8 29. BD*( 1) C 3- C 4 1.70 1.10 0.039 17. BD ( 1) C 2- H 8 34. RY ( 1) C 1 0.74 1.72 0.032 17. BD ( 1) C 2- H 8 54. RY ( 1) C 3 0.68 1.73 0.030 18. BD ( 1) C 3- C 4 25. BD*( 1) C 1- S 5 0.51 0.84 0.019 18. BD ( 1) C 3- C 4 27. BD*( 1) C 2- C 3 1.49 1.14 0.037 18. BD ( 1) C 3- C 4 28. BD*( 1) C 2- H 8 2.15 1.09 0.043 18. BD ( 1) C 3- C 4 31. BD*( 1) C 3- H 7 1.53 1.09 0.036 18. BD ( 1) C 3- C 4 33. BD*( 1) C 4- H 6 1.67 1.10 0.038 18. BD ( 1) C 3- C 4 44. RY ( 1) C 2 0.85 1.84 0.035 18. BD ( 1) C 3- C 4 45. RY ( 2) C 2 0.86 1.29 0.030 18. BD ( 1) C 3- C 4 75. RY ( 2) S 5 0.54 1.31 0.024 19. BD ( 2) C 3- C 4 24. BD*( 2) C 1- C 2 16.97 0.29 0.063 19. BD ( 2) C 3- C 4 47. RY ( 4) C 2 1.16 1.62 0.039 19. BD ( 2) C 3- C 4 74. RY ( 1) S 5 1.14 1.10 0.032 19. BD ( 2) C 3- C 4 76. RY ( 3) S 5 1.90 0.80 0.035 20. BD ( 1) C 3- H 7 23. BD*( 1) C 1- C 2 1.70 1.10 0.039 20. BD ( 1) C 3- H 7 29. BD*( 1) C 3- C 4 0.87 1.10 0.028 20. BD ( 1) C 3- H 7 32. BD*( 1) C 4- S 5 3.65 0.72 0.046 20. BD ( 1) C 3- H 7 44. RY ( 1) C 2 0.68 1.73 0.030 20. BD ( 1) C 3- H 7 64. RY ( 1) C 4 0.74 1.72 0.032 21. BD ( 1) C 4- S 5 23. BD*( 1) C 1- C 2 0.90 1.16 0.029 21. BD ( 1) C 4- S 5 26. BD*( 1) C 1- H 9 2.19 1.05 0.043 21. BD ( 1) C 4- S 5 27. BD*( 1) C 2- C 3 0.64 1.09 0.024 21. BD ( 1) C 4- S 5 31. BD*( 1) C 3- H 7 3.60 1.04 0.055 21. BD ( 1) C 4- S 5 34. RY ( 1) C 1 0.65 1.78 0.030 21. BD ( 1) C 4- S 5 35. RY ( 2) C 1 0.55 1.28 0.024 21. BD ( 1) C 4- S 5 54. RY ( 1) C 3 0.83 1.79 0.034 21. BD ( 1) C 4- S 5 55. RY ( 2) C 3 1.07 1.24 0.032 22. BD ( 1) C 4- H 6 25. BD*( 1) C 1- S 5 0.62 0.74 0.019 22. BD ( 1) C 4- H 6 27. BD*( 1) C 2- C 3 2.32 1.05 0.044 22. BD ( 1) C 4- H 6 29. BD*( 1) C 3- C 4 1.07 1.12 0.031 22. BD ( 1) C 4- H 6 54. RY ( 1) C 3 1.06 1.75 0.038 22. BD ( 1) C 4- H 6 75. RY ( 2) S 5 0.56 1.22 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H4S) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.21151 2. CR ( 1) C 2 2.00000 -10.19110 3. CR ( 1) C 3 2.00000 -10.19110 4. CR ( 1) C 4 2.00000 -10.21151 5. CR ( 1) S 5 2.00000 -88.61040 6. CR ( 2) S 5 1.99999 -8.26066 7. CR ( 3) S 5 2.00000 -5.92361 8. CR ( 4) S 5 1.99998 -5.93036 9. CR ( 5) S 5 1.99998 -5.92678 10. LP ( 1) S 5 1.98648 -0.49117 23(v),29(v),34(v),64(v) 11. LP ( 2) S 5 1.63674 -0.23637 24(v),30(v),76(g),38(v) 68(v) 12. BD ( 1) C 1- C 2 1.98689 -0.60887 31(v),26(g),28(g),27(g) 55(v),54(v),75(v),32(v) 13. BD ( 2) C 1- C 2 1.88348 -0.26619 30(v),76(v),57(v),74(v) 14. BD ( 1) C 1- S 5 1.98217 -0.55636 28(v),33(v),45(v),29(v) 44(v),64(v),27(v),65(v) 15. BD ( 1) C 1- H 9 1.98749 -0.51421 27(v),23(g),44(v),32(v) 75(v) 16. BD ( 1) C 2- C 3 1.97909 -0.56136 26(v),33(v),23(g),29(g) 34(v),64(v),28(g),31(g) 17. BD ( 1) C 2- H 8 1.97878 -0.49119 25(v),29(v),23(g),34(v) 54(v) 18. BD ( 1) C 3- C 4 1.98689 -0.60887 28(v),33(g),31(g),27(g) 45(v),44(v),75(v),25(v) 19. BD ( 2) C 3- C 4 1.88348 -0.26619 24(v),76(v),47(v),74(v) 20. BD ( 1) C 3- H 7 1.97878 -0.49119 32(v),23(v),29(g),64(v) 44(v) 21. BD ( 1) C 4- S 5 1.98217 -0.55636 31(v),26(v),55(v),23(v) 54(v),34(v),27(v),35(v) 22. BD ( 1) C 4- H 6 1.98749 -0.51421 27(v),29(g),54(v),25(v) 75(v) ------ non-Lewis ---------------------------------- 23. BD*( 1) C 1- C 2 0.01329 0.60471 24. BD*( 2) C 1- C 2 0.29077 0.02660 25. BD*( 1) C 1- S 5 0.01844 0.23029 26. BD*( 1) C 1- H 9 0.01221 0.49189 27. BD*( 1) C 2- C 3 0.01333 0.53326 28. BD*( 1) C 2- H 8 0.01465 0.48322 29. BD*( 1) C 3- C 4 0.01329 0.60471 30. BD*( 2) C 3- C 4 0.29077 0.02660 31. BD*( 1) C 3- H 7 0.01465 0.48322 32. BD*( 1) C 4- S 5 0.01844 0.23029 33. BD*( 1) C 4- H 6 0.01221 0.49189 34. RY ( 1) C 1 0.00385 1.22834 35. RY ( 2) C 1 0.00162 0.71987 36. RY ( 3) C 1 0.00129 1.25977 37. RY ( 4) C 1 0.00065 1.09871 38. RY ( 5) C 1 0.00045 1.29201 39. RY ( 6) C 1 0.00004 3.88245 40. RY ( 7) C 1 0.00001 1.97558 41. RY ( 8) C 1 0.00001 2.15962 42. RY ( 9) C 1 0.00000 2.27445 43. RY (10) C 1 0.00000 1.65051 44. RY ( 1) C 2 0.00418 1.23463 45. RY ( 2) C 2 0.00233 0.67980 46. RY ( 3) C 2 0.00072 1.26853 47. RY ( 4) C 2 0.00057 1.35025 48. RY ( 5) C 2 0.00027 1.20854 49. RY ( 6) C 2 0.00009 2.52604 50. RY ( 7) C 2 0.00003 2.95140 51. RY ( 8) C 2 0.00002 2.83139 52. RY ( 9) C 2 0.00000 2.38634 53. RY (10) C 2 0.00000 1.73581 54. RY ( 1) C 3 0.00418 1.23463 55. RY ( 2) C 3 0.00233 0.67980 56. RY ( 3) C 3 0.00072 1.26853 57. RY ( 4) C 3 0.00057 1.35025 58. RY ( 5) C 3 0.00027 1.20854 59. RY ( 6) C 3 0.00009 2.52604 60. RY ( 7) C 3 0.00003 2.95140 61. RY ( 8) C 3 0.00002 2.83139 62. RY ( 9) C 3 0.00000 2.38634 63. RY (10) C 3 0.00000 1.73581 64. RY ( 1) C 4 0.00385 1.22834 65. RY ( 2) C 4 0.00162 0.71987 66. RY ( 3) C 4 0.00129 1.25977 67. RY ( 4) C 4 0.00065 1.09871 68. RY ( 5) C 4 0.00045 1.29201 69. RY ( 6) C 4 0.00004 3.88245 70. RY ( 7) C 4 0.00001 1.97558 71. RY ( 8) C 4 0.00001 2.15962 72. RY ( 9) C 4 0.00000 2.27445 73. RY (10) C 4 0.00000 1.65051 74. RY ( 1) S 5 0.00561 0.83319 75. RY ( 2) S 5 0.00313 0.70259 76. RY ( 3) S 5 0.00311 0.53102 77. RY ( 4) S 5 0.00072 0.44947 78. RY ( 5) S 5 0.00069 1.11366 79. RY ( 6) S 5 0.00028 0.42513 80. RY ( 7) S 5 0.00001 1.29823 81. RY ( 8) S 5 0.00000 1.79390 82. RY ( 9) S 5 0.00000 2.50457 83. RY (10) S 5 0.00000 0.69672 84. RY ( 1) H 6 0.00053 0.55420 85. RY ( 1) H 7 0.00062 0.56397 86. RY ( 1) H 8 0.00062 0.56397 87. RY ( 1) H 9 0.00053 0.55420 ------------------------------- Total Lewis 43.23988 ( 98.2725%) Valence non-Lewis 0.71203 ( 1.6182%) Rydberg non-Lewis 0.04810 ( 0.1093%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 5 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 D 3 4 S 3 7 S 4 5 S 4 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1463520 words of 99965085 available 19 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 23 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.76012, f(w)=0.97299 converged after 57 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.76012 0.06188 0.97299 0.98245 0.98245 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 1 0 0 0 1 2. C 2 0 1 0 0 0 0 1 0 3. C 0 1 0 2 0 0 1 0 0 4. C 0 0 2 0 1 1 0 0 0 5. S 1 0 0 1 2 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 7. H 0 0 1 0 0 0 0 0 0 8. H 0 1 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 62.86 2 (2) 9.78 ( C 1- C 2), C 1- S 5, C 2, ( S 5) 3 (2) 9.78 ( C 3- C 4), C 4- S 5, C 3, ( S 5) 4 5.42 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 5 5.42 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 6 0.99 C 1- C 2, ( C 1- S 5), ( C 2- H 8), S 5 7 0.99 C 3- C 4, ( C 3- H 7), ( C 4- S 5), S 5 8 0.48 C 1- C 2, ( C 1- S 5), ( C 2- H 8), H 8 9 0.48 C 3- C 4, ( C 3- H 7), ( C 4- S 5), H 7 10 0.32 ( C 1- S 5), C 4- S 5, ( C 4- H 6), H 6 11 0.32 C 1- S 5, ( C 1- H 9), ( C 4- S 5), H 9 12 0.29 C 1- C 2, ( C 1- H 9), ( C 2- C 3), H 9 13 0.29 ( C 2- C 3), C 3- C 4, ( C 4- H 6), H 6 14 0.28 ( C 1- C 2), ( C 1- H 9), C 1, C 2 15 0.28 ( C 3- C 4), ( C 4- H 6), C 3, C 4 16 0.25 C 1- C 2, ( C 1- H 9), ( C 2- C 3), C 3 17 0.25 ( C 2- C 3), C 3- C 4, ( C 4- H 6), C 2 18 0.18 ( C 1- C 2), ( C 2- C 3), C 1, C 2 19 0.18 ( C 2- C 3), ( C 3- C 4), C 3, C 4 20 0.17 ( C 1- C 2), ( C 2- H 8), C 2, H 8 21 0.17 ( C 3- C 4), ( C 3- H 7), C 3, H 7 22 0.17 ( C 1- C 2), C 2- C 3, ( C 3- H 7), H 7 23 0.17 C 2- C 3, ( C 2- H 8), ( C 3- C 4), H 8 24 0.13 ( C 1- C 2), ( C 2- C 3), C 2, C 3 25 0.13 ( C 2- C 3), ( C 3- C 4), C 2, C 3 26-29 0.18 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0598 1.8036 0.0000 0.0000 1.0831 0.0000 0.0000 0.0000 0.9876 c --- 1.7322 0.0000 0.0000 0.9537 0.0000 0.0000 0.0000 0.7291 i --- 0.0714 0.0000 0.0000 0.1294 0.0000 0.0000 0.0000 0.2586 2. C t 1.8036 0.1093 1.0948 0.0000 0.0000 0.0000 0.0000 0.9818 0.0000 c 1.7322 --- 0.9967 0.0000 0.0000 0.0000 0.0000 0.7371 0.0000 i 0.0714 --- 0.0981 0.0000 0.0000 0.0000 0.0000 0.2448 0.0000 3. C t 0.0000 1.0948 0.1093 1.8036 0.0000 0.0000 0.9818 0.0000 0.0000 c 0.0000 0.9967 --- 1.7322 0.0000 0.0000 0.7371 0.0000 0.0000 i 0.0000 0.0981 --- 0.0714 0.0000 0.0000 0.2448 0.0000 0.0000 4. C t 0.0000 0.0000 1.8036 0.0598 1.0831 0.9876 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.7322 --- 0.9537 0.7291 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0714 --- 0.1294 0.2586 0.0000 0.0000 0.0000 5. S t 1.0831 0.0000 0.0000 1.0831 1.8242 0.0000 0.0000 0.0000 0.0000 c 0.9537 0.0000 0.0000 0.9537 --- 0.0000 0.0000 0.0000 0.0000 i 0.1294 0.0000 0.0000 0.1294 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9876 0.0000 0.0070 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7291 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2586 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.9818 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 c 0.0000 0.0000 0.7371 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.2448 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 c 0.0000 0.7371 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2448 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 c 0.7291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.8744 3.4150 0.4594 2. C 3.8802 3.4660 0.4142 3. C 3.8802 3.4660 0.4142 4. C 3.8744 3.4150 0.4594 5. S 2.1663 1.9075 0.2588 6. H 0.9876 0.7291 0.2586 7. H 0.9818 0.7371 0.2448 8. H 0.9818 0.7371 0.2448 9. H 0.9876 0.7291 0.2586 $NRTSTR STR ! Wgt = 62.86% LONE 5 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 D 3 4 S 3 7 S 4 5 S 4 6 END END $END Maximum scratch memory used by NBO was 1798673 words (13.72 MB) Maximum scratch memory used by G09NBO was 46875 words (0.36 MB) Read Unf file /scratch/webmo-13362/277313/Gau-6353.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H4S thiophene C2v NAtoms= 9 NBasis= 87 NBsUse= 87 ICharg= 0 Multip= 1 NE= 44 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= 9 LenBuf= 4000 N= 9 0 0 0 0 Recovered energy= -553.002627973 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C4H4S1\BESSELMAN\13-Jul-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C4H4S thiophene C2v\\0,1\C\C,1,1.367344145\C,2,1.430412,1,112.7157454\ C,3,1.367344145,2,112.7157454,1,0.,0\S,4,1.735744704,3,111.5389047,2,0 .,0\H,4,1.081683639,3,128.4000607,2,180.,0\H,3,1.084726205,2,123.96170 46,1,180.,0\H,2,1.084726205,1,123.32255,5,180.,0\H,1,1.081683639,2,128 .4000607,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-553.002628\ RMSD=3.670e-09\Dipole=-0.0959601,0.,0.2292231\Quadrupole=2.5692113,-3. 3662608,0.7970495,0.,0.8995285,0.\PG=C02V [C2(S1),SGV(C4H4)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 24.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 13 19:49:52 2018.