Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286472/Gau-14833.inp" -scrdir="/scratch/webmo-13362/286472/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14834. 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 24-Aug-2018 ****************************************** ------------------------------------------------------------------ #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; --- CS2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 B1 S 1 B2 2 A1 Variables: B1 1.56312 B2 1.56312 A1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.563118 3 16 0 0.000000 0.000000 -1.563118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 1.563118 0.000000 3 S 1.563118 3.126236 0.000000 Stoichiometry CS2 Framework group D*H[O(C),C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 0.000000 2 16 0 0.000000 0.000000 1.563118 3 16 0 0.000000 0.000000 -1.563118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.2346917 3.2346917 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 0.2191710000D+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 **** 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 **** There are 16 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 16 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 108.3326445916 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 2.06D-02 NBF= 16 2 5 5 1 12 6 6 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 5 5 1 12 6 6 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 (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1931932. 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) = -834.488868405 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -88.91659 -88.91659 -10.31782 -7.97993 -7.97987 Alpha occ. eigenvalues -- -5.94363 -5.94355 -5.93844 -5.93844 -5.93842 Alpha occ. eigenvalues -- -5.93842 -0.86408 -0.77510 -0.51197 -0.43330 Alpha occ. eigenvalues -- -0.39168 -0.39168 -0.27776 -0.27776 Alpha virt. eigenvalues -- -0.07494 -0.07494 0.04924 0.12136 0.17604 Alpha virt. eigenvalues -- 0.29367 0.31951 0.31951 0.33893 0.37607 Alpha virt. eigenvalues -- 0.37607 0.54113 0.58608 0.58608 0.65655 Alpha virt. eigenvalues -- 0.65655 0.73992 0.73992 0.74924 0.74924 Alpha virt. eigenvalues -- 0.91291 0.93123 0.93123 1.00512 1.03795 Alpha virt. eigenvalues -- 1.28171 1.64056 1.64056 1.94791 1.94791 Alpha virt. eigenvalues -- 2.66143 3.87489 3.90767 4.23370 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -88.91659 -88.91659 -10.31782 -7.97993 -7.97987 1 1 C 1S 0.00000 0.00007 0.99284 0.00000 -0.00064 2 2S 0.00000 0.00037 0.04864 0.00000 -0.00121 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 0.00000 0.00000 -0.00042 0.00000 6 3S 0.00000 -0.00029 -0.01208 0.00000 0.00243 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00098 0.00000 0.00000 -0.00980 0.00000 10 4XX 0.00000 0.00010 -0.00965 0.00000 -0.00043 11 4YY 0.00000 0.00010 -0.00965 0.00000 -0.00043 12 4ZZ 0.00000 -0.00040 -0.00811 0.00000 -0.00031 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 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S 0.70436 0.70436 -0.00002 -0.19780 -0.19783 17 2S 0.01049 0.01054 0.00001 0.72277 0.72253 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00007 -0.00003 -0.00012 -0.00400 -0.00427 21 3S -0.01714 -0.01709 0.00008 0.05610 0.05487 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00022 -0.00009 0.00065 -0.00278 -0.00063 25 4S 0.00162 0.00190 0.00304 -0.00596 -0.01006 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00009 0.00004 -0.00206 -0.00139 0.00016 29 5XX 0.00598 0.00608 -0.00013 -0.01261 -0.01299 30 5YY 0.00598 0.00608 -0.00013 -0.01261 -0.01299 31 5ZZ 0.00596 0.00617 -0.00083 -0.01133 -0.01209 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 S 1S -0.70436 0.70436 -0.00002 0.19780 -0.19783 36 2S -0.01049 0.01054 0.00001 -0.72277 0.72253 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ -0.00007 0.00003 0.00012 -0.00400 0.00427 40 3S 0.01714 -0.01709 0.00008 -0.05610 0.05487 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00022 0.00009 -0.00065 -0.00278 0.00063 44 4S -0.00162 0.00190 0.00304 0.00596 -0.01006 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00009 -0.00004 0.00206 -0.00139 -0.00016 48 5XX -0.00598 0.00608 -0.00013 0.01261 -0.01299 49 5YY -0.00598 0.00608 -0.00013 0.01261 -0.01299 50 5ZZ -0.00596 0.00617 -0.00083 0.01133 -0.01209 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (SGG)--O (PIG)--O (PIG)--O (PIU)--O Eigenvalues -- -5.94363 -5.94355 -5.93844 -5.93844 -5.93842 1 1 C 1S 0.00000 0.00092 0.00000 0.00000 0.00000 2 2S 0.00000 0.00064 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00067 5 2PZ 0.00066 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00366 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00069 9 3PZ 0.02177 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00016 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00016 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00124 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00103 0.00000 15 4YZ 0.00000 0.00000 -0.00103 0.00000 0.00000 16 2 S 1S -0.00132 -0.00125 0.00000 0.00000 0.00000 17 2S 0.00443 0.00485 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.70085 0.00000 19 2PY 0.00000 0.00000 0.70085 0.00000 0.70094 20 2PZ 0.69996 0.70038 0.00000 0.00000 0.00000 21 3S -0.00129 0.00095 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02093 0.00000 23 3PY 0.00000 0.00000 0.02093 0.00000 0.02046 24 3PZ 0.02580 0.02257 0.00000 0.00000 0.00000 25 4S -0.01127 -0.00286 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00627 0.00000 27 4PY 0.00000 0.00000 -0.00627 0.00000 -0.00553 28 4PZ -0.00053 -0.00423 0.00000 0.00000 0.00000 29 5XX -0.00014 0.00044 0.00000 0.00000 0.00000 30 5YY -0.00014 0.00044 0.00000 0.00000 0.00000 31 5ZZ -0.00316 -0.00216 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 -0.00041 0.00000 34 5YZ 0.00000 0.00000 -0.00041 0.00000 -0.00033 35 3 S 1S 0.00132 -0.00125 0.00000 0.00000 0.00000 36 2S -0.00443 0.00485 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 -0.70085 0.00000 38 2PY 0.00000 0.00000 -0.70085 0.00000 0.70094 39 2PZ 0.69996 -0.70038 0.00000 0.00000 0.00000 40 3S 0.00129 0.00095 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 -0.02093 0.00000 42 3PY 0.00000 0.00000 -0.02093 0.00000 0.02046 43 3PZ 0.02580 -0.02257 0.00000 0.00000 0.00000 44 4S 0.01127 -0.00286 0.00000 0.00000 0.00000 45 4PX 0.00000 0.00000 0.00000 0.00627 0.00000 46 4PY 0.00000 0.00000 0.00627 0.00000 -0.00553 47 4PZ -0.00053 0.00423 0.00000 0.00000 0.00000 48 5XX 0.00014 0.00044 0.00000 0.00000 0.00000 49 5YY 0.00014 0.00044 0.00000 0.00000 0.00000 50 5ZZ 0.00316 -0.00216 0.00000 0.00000 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 -0.00041 0.00000 53 5YZ 0.00000 0.00000 -0.00041 0.00000 0.00033 11 12 13 14 15 (PIU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -5.93842 -0.86408 -0.77510 -0.51197 -0.43330 1 1 C 1S 0.00000 -0.16658 0.00000 0.12638 0.00000 2 2S 0.00000 0.33538 0.00000 -0.27540 0.00000 3 2PX -0.00067 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.30558 0.00000 -0.37582 6 3S 0.00000 0.25694 0.00000 -0.34192 0.00000 7 3PX 0.00069 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00522 0.00000 -0.04278 10 4XX 0.00000 -0.01698 0.00000 0.00876 0.00000 11 4YY 0.00000 -0.01698 0.00000 0.00876 0.00000 12 4ZZ 0.00000 0.02054 0.00000 0.00167 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S 0.00000 0.04023 0.05166 0.04002 0.02297 17 2S 0.00000 -0.18277 -0.23347 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0.00000 0.00000 0.00000 0.00000 0.00006 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 2.35566 37 2PX 0.00000 2.08000 38 2PY 0.00000 0.00000 2.08000 39 2PZ 0.00000 0.00000 0.00000 2.05542 40 3S -0.12977 0.00000 0.00000 0.00000 1.19978 41 3PX 0.00000 -0.07584 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.07584 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.05122 0.00000 44 4S -0.06550 0.00000 0.00000 0.00000 0.42210 45 4PX 0.00000 -0.01160 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 -0.01160 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 -0.00402 0.00000 48 5XX -0.00452 0.00000 0.00000 0.00000 -0.01389 49 5YY -0.00452 0.00000 0.00000 0.00000 -0.01389 50 5ZZ -0.00483 0.00000 0.00000 0.00000 -0.00767 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.79655 42 3PY 0.00000 0.79655 43 3PZ 0.00000 0.00000 0.57725 44 4S 0.00000 0.00000 0.00000 0.27376 45 4PX 0.25028 0.00000 0.00000 0.00000 0.20329 46 4PY 0.00000 0.25028 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.08123 0.00000 0.00000 48 5XX 0.00000 0.00000 0.00000 0.00248 0.00000 49 5YY 0.00000 0.00000 0.00000 0.00248 0.00000 50 5ZZ 0.00000 0.00000 0.00000 -0.01482 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.20329 47 4PZ 0.00000 0.03424 48 5XX 0.00000 0.00000 0.00318 49 5YY 0.00000 0.00000 0.00106 0.00318 50 5ZZ 0.00000 0.00000 -0.00124 -0.00124 0.01038 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 51 5XY 0.00000 52 5XZ 0.00000 0.00478 53 5YZ 0.00000 0.00000 0.00478 Gross orbital populations: 1 1 1 C 1S 1.99222 2 2S 0.76382 3 2PX 0.53616 4 2PY 0.53616 5 2PZ 0.81277 6 3S 0.61789 7 3PX 0.39336 8 3PY 0.39336 9 3PZ -0.00777 10 4XX -0.02504 11 4YY -0.02504 12 4ZZ 0.02662 13 4XY 0.00000 14 4XZ 0.01774 15 4YZ 0.01774 16 2 S 1S 1.99864 17 2S 1.98834 18 2PX 1.99026 19 2PY 1.99026 20 2PZ 1.98765 21 3S 1.44815 22 3PX 1.04823 23 3PY 1.04823 24 3PZ 0.87747 25 4S 0.50863 26 4PX 0.47382 27 4PY 0.47382 28 4PZ 0.13176 29 5XX -0.01982 30 5YY -0.01982 31 5ZZ 0.02126 32 5XY 0.00000 33 5XZ 0.01405 34 5YZ 0.01405 35 3 S 1S 1.99864 36 2S 1.98834 37 2PX 1.99026 38 2PY 1.99026 39 2PZ 1.98765 40 3S 1.44815 41 3PX 1.04823 42 3PY 1.04823 43 3PZ 0.87747 44 4S 0.50863 45 4PX 0.47382 46 4PY 0.47382 47 4PZ 0.13176 48 5XX -0.01982 49 5YY -0.01982 50 5ZZ 0.02126 51 5XY 0.00000 52 5XZ 0.01405 53 5YZ 0.01405 Condensed to atoms (all electrons): 1 2 3 1 C 5.042438 0.503774 0.503774 2 S 0.503774 15.561300 -0.090067 3 S 0.503774 -0.090067 15.561300 Mulliken charges: 1 1 C -0.049986 2 S 0.024993 3 S 0.024993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049986 2 S 0.024993 3 S 0.024993 Electronic spatial extent (au): = 347.2557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0985 YY= -31.0985 ZZ= -29.3265 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5906 YY= -0.5906 ZZ= 1.1813 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.2999 YYYY= -38.2999 ZZZZ= -377.3295 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.7666 XXZZ= -75.7079 YYZZ= -75.7079 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.083326445916D+02 E-N=-2.197273387477D+03 KE= 8.315282931131D+02 Symmetry AG KE= 3.548825349815D+02 Symmetry B1G KE= 3.069088832380D-34 Symmetry B2G KE= 3.882154757517D+01 Symmetry B3G KE= 3.882154757517D+01 Symmetry AU KE= 1.547792099288D-34 Symmetry B1U KE= 3.231792213534D+02 Symmetry B2U KE= 3.791172081394D+01 Symmetry B3U KE= 3.791172081394D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.916592 120.978783 2 (SGG)--O -88.916590 120.978602 3 (SGG)--O -10.317817 15.883702 4 (SGU)--O -7.979930 18.498507 5 (SGG)--O -7.979874 18.501913 6 (SGU)--O -5.943633 17.485911 7 (SGG)--O -5.943551 17.502007 8 (PIG)--O -5.938438 17.521186 9 (PIG)--O -5.938438 17.521186 10 (PIU)--O -5.938417 17.524744 11 (PIU)--O -5.938417 17.524744 12 (SGG)--O -0.864079 2.168793 13 (SGU)--O -0.775096 2.462672 14 (SGG)--O -0.511971 2.406250 15 (SGU)--O -0.433302 2.163738 16 (PIU)--O -0.391684 1.431116 17 (PIU)--O -0.391684 1.431116 18 (PIG)--O -0.277764 1.889588 19 (PIG)--O -0.277764 1.889588 20 (PIU)--V -0.074935 1.704172 21 (PIU)--V -0.074935 1.704172 22 (SGG)--V 0.049241 1.982679 23 (SGU)--V 0.121365 1.078882 24 (SGG)--V 0.176041 1.743745 25 (SGU)--V 0.293666 1.960424 26 (PIU)--V 0.319514 2.155028 27 (PIU)--V 0.319514 2.155028 28 (SGG)--V 0.338930 2.445865 29 (PIG)--V 0.376073 2.109815 30 (PIG)--V 0.376073 2.109815 31 (SGU)--V 0.541134 3.135196 32 (PIU)--V 0.586082 2.294899 33 (PIU)--V 0.586082 2.294899 34 (PIG)--V 0.656546 2.228447 35 (PIG)--V 0.656546 2.228447 36 (DLTG)--V 0.739920 2.255734 37 (DLTG)--V 0.739921 2.255734 38 (DLTU)--V 0.749238 2.275087 39 (DLTU)--V 0.749240 2.275087 40 (SGG)--V 0.912913 1.936478 41 (PIU)--V 0.931232 2.337184 42 (PIU)--V 0.931232 2.337184 43 (SGU)--V 1.005124 2.631259 44 (SGG)--V 1.037950 2.892291 45 (SGU)--V 1.281714 4.048995 46 (DLTG)--V 1.640560 2.835994 47 (DLTG)--V 1.640560 2.835994 48 (PIG)--V 1.947907 3.461534 49 (PIG)--V 1.947907 3.461534 50 (SGG)--V 2.661431 5.271071 51 (SGG)--V 3.874894 12.694895 52 (SGU)--V 3.907672 13.014999 53 (SGG)--V 4.233699 10.477716 Total kinetic energy from orbitals= 8.315282931131D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286472/Gau-14834.EIn" output file "/scratch/webmo-13362/286472/Gau-14834.EOu" message file "/scratch/webmo-13362/286472/Gau-14834.EMs" fchk file "/scratch/webmo-13362/286472/Gau-14834.EFC" mat. el file "/scratch/webmo-13362/286472/Gau-14834.EUF" Writing Wrt12E file "/scratch/webmo-13362/286472/Gau-14834.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 1431 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: CS2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.31778 2 C 1 s Val( 2s) 1.15390 -0.36124 3 C 1 s Ryd( 3s) 0.00024 2.14306 4 C 1 s Ryd( 4s) 0.00000 2.77500 5 C 1 px Val( 2p) 1.01630 -0.21278 6 C 1 px Ryd( 3p) 0.00029 0.57531 7 C 1 py Val( 2p) 1.01630 -0.21278 8 C 1 py Ryd( 3p) 0.00029 0.57531 9 C 1 pz Val( 2p) 1.20306 -0.20865 10 C 1 pz Ryd( 3p) 0.01211 0.87294 11 C 1 dxy Ryd( 3d) 0.00000 1.62463 12 C 1 dxz Ryd( 3d) 0.00308 1.75023 13 C 1 dyz Ryd( 3d) 0.00308 1.75023 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.62463 15 C 1 dz2 Ryd( 3d) 0.00408 2.40928 16 S 2 s Cor( 1s) 2.00000 -88.00280 17 S 2 s Cor( 2s) 1.99999 -8.89343 18 S 2 s Val( 3s) 1.73136 -0.53886 19 S 2 s Ryd( 4s) 0.00814 0.38652 20 S 2 s Ryd( 5s) 0.00000 3.90437 21 S 2 px Cor( 2p) 2.00000 -5.93841 22 S 2 px Val( 3p) 1.48223 -0.24773 23 S 2 px Ryd( 4p) 0.00323 0.36244 24 S 2 py Cor( 2p) 2.00000 -5.93841 25 S 2 py Val( 3p) 1.48223 -0.24773 26 S 2 py Ryd( 4p) 0.00323 0.36244 27 S 2 pz Cor( 2p) 1.99997 -5.94357 28 S 2 pz Val( 3p) 1.06149 -0.16087 29 S 2 pz Ryd( 4p) 0.00413 0.34635 30 S 2 dxy Ryd( 3d) 0.00000 0.75255 31 S 2 dxz Ryd( 3d) 0.00470 0.86539 32 S 2 dyz Ryd( 3d) 0.00470 0.86539 33 S 2 dx2y2 Ryd( 3d) 0.00000 0.75254 34 S 2 dz2 Ryd( 3d) 0.00822 1.17266 35 S 3 s Cor( 1s) 2.00000 -88.00280 36 S 3 s Cor( 2s) 1.99999 -8.89343 37 S 3 s Val( 3s) 1.73136 -0.53886 38 S 3 s Ryd( 4s) 0.00814 0.38652 39 S 3 s Ryd( 5s) 0.00000 3.90437 40 S 3 px Cor( 2p) 2.00000 -5.93841 41 S 3 px Val( 3p) 1.48223 -0.24773 42 S 3 px Ryd( 4p) 0.00323 0.36244 43 S 3 py Cor( 2p) 2.00000 -5.93841 44 S 3 py Val( 3p) 1.48223 -0.24773 45 S 3 py Ryd( 4p) 0.00323 0.36244 46 S 3 pz Cor( 2p) 1.99997 -5.94357 47 S 3 pz Val( 3p) 1.06149 -0.16087 48 S 3 pz Ryd( 4p) 0.00413 0.34635 49 S 3 dxy Ryd( 3d) 0.00000 0.75255 50 S 3 dxz Ryd( 3d) 0.00470 0.86539 51 S 3 dyz Ryd( 3d) 0.00470 0.86539 52 S 3 dx2y2 Ryd( 3d) 0.00000 0.75254 53 S 3 dz2 Ryd( 3d) 0.00822 1.17266 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.41273 2.00000 4.38956 0.02317 6.41273 S 2 0.20637 9.99996 5.75731 0.03636 15.79363 S 3 0.20637 9.99996 5.75731 0.03636 15.79363 ==================================================================== * Total * 0.00000 21.99992 15.90419 0.09589 38.00000 Natural Population --------------------------------------------------------- Core 21.99992 ( 99.9996% of 22) Valence 15.90419 ( 99.4012% of 16) Natural Minimal Basis 37.90411 ( 99.7477% of 38) Natural Rydberg Basis 0.09589 ( 0.2523% of 38) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.15)2p( 3.24)3p( 0.01)3d( 0.01) S 2 [core]3s( 1.73)3p( 4.03)4s( 0.01)3d( 0.02)4p( 0.01) S 3 [core]3s( 1.73)3p( 4.03)4s( 0.01)3d( 0.02)4p( 0.01) 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 35.98656 2.01344 11 4 0 4 2 2 2 2 1.48 35.90428 2.09572 11 2 0 6 0 2 3 3 1.90 35.98656 2.01344 11 4 0 4 2 2 4 2 1.90 35.98656 2.01344 11 4 0 4 2 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 21.99992 (100.000% of 22) Valence Lewis 13.98663 ( 87.416% of 16) ================== ============================= Total Lewis 35.98656 ( 94.701% of 38) ----------------------------------------------------- Valence non-Lewis 1.97163 ( 5.189% of 38) Rydberg non-Lewis 0.04181 ( 0.110% of 38) ================== ============================= Total non-Lewis 2.01344 ( 5.299% of 38) ------------------------------------------------------- (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) S 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 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 2) S 2 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 4. (2.00000) CR ( 3) S 2 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 5. (2.00000) CR ( 4) S 2 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 6. (1.99997) CR ( 5) S 2 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 7. (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 8. (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 9. (2.00000) 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 10. (2.00000) 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 11. (1.99997) 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 12. (1.01659) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.01659) LP ( 2) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.98022) LP ( 1) S 2 s( 78.50%)p 0.27( 21.46%)d 0.00( 0.04%) 0.0000 0.0000 0.8858 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4632 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0197 15. (1.98022) LP ( 1) S 3 s( 78.50%)p 0.27( 21.46%)d 0.00( 0.04%) 0.0000 0.0000 0.8858 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4632 0.0066 0.0000 0.0000 0.0000 0.0000 -0.0197 16. (1.99959) BD ( 1) C 1- S 2 ( 58.77%) 0.7666* C 1 s( 49.82%)p 1.00( 50.00%)d 0.00( 0.18%) 0.0000 0.7059 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.7067 0.0249 0.0000 0.0000 0.0000 0.0000 0.0419 ( 41.23%) 0.6421* S 2 s( 22.22%)p 3.46( 76.88%)d 0.04( 0.90%) 0.0000 0.0000 0.4619 -0.0939 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8741 0.0691 0.0000 0.0000 0.0000 0.0000 0.0947 17. (1.99959) BD ( 1) C 1- S 3 ( 58.77%) 0.7666* C 1 s( 49.82%)p 1.00( 50.00%)d 0.00( 0.18%) 0.0000 0.7059 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7067 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0419 ( 41.23%) 0.6421* S 3 s( 22.22%)p 3.46( 76.88%)d 0.04( 0.90%) 0.0000 0.0000 0.4619 -0.0939 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8741 -0.0691 0.0000 0.0000 0.0000 0.0000 0.0947 18. (1.99692) BD ( 1) S 2- S 3 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9984 -0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0275 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* S 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0275 0.0000 0.0000 0.0000 19. (1.99692) BD ( 2) S 2- S 3 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 ( 50.00%) 0.7071* S 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9984 -0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 20. (0.01425) BD*( 1) C 1- S 2 ( 41.23%) 0.6421* C 1 s( 49.82%)p 1.00( 50.00%)d 0.00( 0.18%) 0.0000 0.7059 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.7067 0.0249 0.0000 0.0000 0.0000 0.0000 0.0419 ( 58.77%) -0.7666* S 2 s( 22.22%)p 3.46( 76.88%)d 0.04( 0.90%) 0.0000 0.0000 0.4619 -0.0939 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8741 0.0691 0.0000 0.0000 0.0000 0.0000 0.0947 21. (0.01425) BD*( 1) C 1- S 3 ( 41.23%) 0.6421* C 1 s( 49.82%)p 1.00( 50.00%)d 0.00( 0.18%) 0.0000 0.7059 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7067 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0419 ( 58.77%) -0.7666* S 3 s( 22.22%)p 3.46( 76.88%)d 0.04( 0.90%) 0.0000 0.0000 0.4619 -0.0939 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8741 -0.0691 0.0000 0.0000 0.0000 0.0000 0.0947 22. (0.97156) BD*( 1) S 2- S 3 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* S 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9984 -0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 0.0000 23. (0.97156) BD*( 2) S 2- S 3 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 ( 50.00%) -0.7071* S 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9984 -0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 24. (0.01118) RY ( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0352 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00308) RY ( 2) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 26. (0.00308) RY ( 3) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 27. (0.00024) RY ( 4) C 1 s( 99.40%)p 0.00( 0.00%)d 0.01( 0.60%) 0.0000 0.0035 0.9970 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0773 28. (0.00000) RY ( 5) C 1 s( 95.09%)p 0.00( 0.00%)d 0.05( 4.91%) 29. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY ( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY ( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY (10) C 1 s( 5.86%)p 0.00( 0.00%)d16.07( 94.14%) 34. (0.00592) RY ( 1) S 2 s( 0.00%)p 1.00( 67.87%)d 0.47( 32.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5668 0.0000 0.0000 0.0000 35. (0.00592) RY ( 2) S 2 s( 0.00%)p 1.00( 67.87%)d 0.47( 32.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.5668 0.0000 0.0000 36. (0.00016) RY ( 3) S 2 s( 3.30%)p27.04( 89.12%)d 2.30( 7.58%) 0.0000 0.0000 -0.0139 0.1421 0.1121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 0.9438 0.0000 0.0000 0.0000 0.0000 -0.2753 37. (0.00008) RY ( 4) S 2 s( 34.17%)p 0.33( 11.13%)d 1.60( 54.70%) 38. (0.00001) RY ( 5) S 2 s( 63.73%)p 0.01( 0.47%)d 0.56( 35.80%) 39. (0.00000) RY ( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY ( 7) S 2 s( 0.00%)p 1.00( 32.20%)d 2.11( 67.80%) 41. (0.00000) RY ( 8) S 2 s( 0.00%)p 1.00( 32.20%)d 2.11( 67.80%) 42. (0.00000) RY ( 9) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY (10) S 2 s( 98.08%)p 0.01( 0.93%)d 0.01( 0.99%) 44. (0.00592) RY ( 1) S 3 s( 0.00%)p 1.00( 67.87%)d 0.47( 32.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5668 0.0000 0.0000 0.0000 45. (0.00592) RY ( 2) S 3 s( 0.00%)p 1.00( 67.87%)d 0.47( 32.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5668 0.0000 0.0000 46. (0.00016) RY ( 3) S 3 s( 3.30%)p27.04( 89.12%)d 2.30( 7.58%) 0.0000 0.0000 -0.0139 0.1421 0.1121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.9438 0.0000 0.0000 0.0000 0.0000 -0.2753 47. (0.00008) RY ( 4) S 3 s( 34.17%)p 0.33( 11.13%)d 1.60( 54.70%) 48. (0.00001) RY ( 5) S 3 s( 63.73%)p 0.01( 0.47%)d 0.56( 35.80%) 49. (0.00000) RY ( 6) S 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY ( 7) S 3 s( 0.00%)p 1.00( 32.20%)d 2.11( 67.80%) 51. (0.00000) RY ( 8) S 3 s( 0.00%)p 1.00( 32.20%)d 2.11( 67.80%) 52. (0.00000) RY ( 9) S 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (10) S 3 s( 98.08%)p 0.01( 0.93%)d 0.01( 0.99%) 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 =============================================================================== 12. LP ( 1) C 1 -- -- 90.0 180.0 -- -- -- -- 13. LP ( 2) C 1 -- -- 90.0 90.0 -- -- -- -- 18. BD ( 1) S 2- S 3 180.0 0.0 93.1 180.0 86.9 86.9 180.0 86.9 19. BD ( 2) S 2- S 3 180.0 0.0 93.1 90.0 86.9 86.9 90.0 86.9 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. S 2:- S 3-: C 1 34.4/65.6 3.9851 18 12 20 21 12 2. S 2:- S 3-: C 1 34.4/65.6 3.9851 19 13 22 23 13 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 12. LP ( 1) C 1 34. RY ( 1) S 2 13.93 0.69 0.087 12. LP ( 1) C 1 40. RY ( 7) S 2 2.25 0.97 0.042 12. LP ( 1) C 1 44. RY ( 1) S 3 13.93 0.69 0.087 12. LP ( 1) C 1 50. RY ( 7) S 3 2.25 0.97 0.042 13. LP ( 2) C 1 35. RY ( 2) S 2 13.93 0.69 0.087 13. LP ( 2) C 1 41. RY ( 8) S 2 2.25 0.97 0.042 13. LP ( 2) C 1 45. RY ( 2) S 3 13.93 0.69 0.087 13. LP ( 2) C 1 51. RY ( 8) S 3 2.25 0.97 0.042 14. LP ( 1) S 2 21. BD*( 1) C 1- S 3 8.47 0.90 0.078 14. LP ( 1) S 2 24. RY ( 1) C 1 5.34 1.43 0.078 15. LP ( 1) S 3 20. BD*( 1) C 1- S 2 8.47 0.90 0.078 15. LP ( 1) S 3 24. RY ( 1) C 1 5.34 1.43 0.078 16. BD ( 1) C 1- S 2 21. BD*( 1) C 1- S 3 0.73 1.07 0.025 17. BD ( 1) C 1- S 3 20. BD*( 1) C 1- S 2 0.73 1.07 0.025 18. BD ( 1) S 2- S 3 25. RY ( 2) C 1 3.93 2.02 0.080 19. BD ( 2) S 2- S 3 26. RY ( 3) C 1 3.93 2.02 0.080 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CS2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.31778 2. CR ( 1) S 2 2.00000 -88.00280 3. CR ( 2) S 2 1.99999 -8.89343 4. CR ( 3) S 2 2.00000 -5.93841 5. CR ( 4) S 2 2.00000 -5.93841 6. CR ( 5) S 2 1.99997 -5.94357 7. CR ( 1) S 3 2.00000 -88.00280 8. CR ( 2) S 3 1.99999 -8.89343 9. CR ( 3) S 3 2.00000 -5.93841 10. CR ( 4) S 3 2.00000 -5.93841 11. CR ( 5) S 3 1.99997 -5.94357 12. LP ( 1) C 1 1.01659 -0.21358 22(v),34(v),44(v),40(v) 50(v) 13. LP ( 2) C 1 1.01659 -0.21358 23(v),35(v),45(v),41(v) 51(v) 14. LP ( 1) S 2 1.98022 -0.55912 21(v),24(v) 15. LP ( 1) S 3 1.98022 -0.55912 20(v),24(v) 16. BD ( 1) C 1- S 2 1.99959 -0.72204 21(g) 17. BD ( 1) C 1- S 3 1.99959 -0.72204 20(g) 18. BD ( 1) S 2- S 3 1.99692 -0.27465 25(v) 19. BD ( 2) S 2- S 3 1.99692 -0.27465 26(v) ------ non-Lewis ---------------------------------- 20. BD*( 1) C 1- S 2 0.01425 0.34383 21. BD*( 1) C 1- S 3 0.01425 0.34383 22. BD*( 1) S 2- S 3 0.97156 -0.22312 23. BD*( 2) S 2- S 3 0.97156 -0.22312 24. RY ( 1) C 1 0.01118 0.87447 25. RY ( 2) C 1 0.00308 1.75023 26. RY ( 3) C 1 0.00308 1.75023 27. RY ( 4) C 1 0.00024 2.10488 28. RY ( 5) C 1 0.00000 2.80487 29. RY ( 6) C 1 0.00000 0.57611 30. RY ( 7) C 1 0.00000 0.57611 31. RY ( 8) C 1 0.00000 1.62463 32. RY ( 9) C 1 0.00000 1.62463 33. RY (10) C 1 0.00000 2.41464 34. RY ( 1) S 2 0.00592 0.47291 35. RY ( 2) S 2 0.00592 0.47291 36. RY ( 3) S 2 0.00016 0.45805 37. RY ( 4) S 2 0.00008 0.67203 38. RY ( 5) S 2 0.00001 0.84182 39. RY ( 6) S 2 0.00000 0.75255 40. RY ( 7) S 2 0.00000 0.75606 41. RY ( 8) S 2 0.00000 0.75606 42. RY ( 9) S 2 0.00000 0.75254 43. RY (10) S 2 0.00000 3.79136 44. RY ( 1) S 3 0.00592 0.47291 45. RY ( 2) S 3 0.00592 0.47291 46. RY ( 3) S 3 0.00016 0.45805 47. RY ( 4) S 3 0.00008 0.67203 48. RY ( 5) S 3 0.00001 0.84182 49. RY ( 6) S 3 0.00000 0.75255 50. RY ( 7) S 3 0.00000 0.75606 51. RY ( 8) S 3 0.00000 0.75606 52. RY ( 9) S 3 0.00000 0.75254 53. RY (10) S 3 0.00000 3.79136 ------------------------------- Total Lewis 35.98656 ( 94.7015%) Valence non-Lewis 1.97163 ( 5.1885%) Rydberg non-Lewis 0.04181 ( 0.1100%) ------------------------------- Total unit 1 38.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 2 2 1 3 1 END BOND S 1 2 S 1 3 D 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 799642 words of 99979471 available 7 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 2 candidate reference structure(s) added by SR HBRES Initial loops searched 96 bonding pattern(s); 8 were retained Delocalization list threshold set to 1.11 kcal/mol for reference 1 Delocalization list threshold set to 37.37 kcal/mol for reference 2 Delocalization list threshold set to 37.37 kcal/mol for reference 3 Delocalization list threshold set to 1.11 kcal/mol for reference 4 Delocalization list threshold set to 1.11 kcal/mol for reference 5 Delocalization list threshold set to 1.11 kcal/mol for reference 6 Delocalization list threshold set to 37.37 kcal/mol for reference 7 Delocalization list threshold set to 37.37 kcal/mol for reference 8 Reference 1: rho*=1.07605, f(w)=0.96445 converged after 62 iterations Reference 2: rho*=1.54475, f(w)=0.95122 converged after 6 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 3: rho*=1.54475, f(w)=0.95122 converged after 6 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 4: rho*=1.07605, f(w)=0.96445 converged after 62 iterations Reference 5: rho*=1.07605, f(w)=0.96445 converged after 62 iterations Reference 6: rho*=1.07605, f(w)=0.96445 converged after 62 iterations Reference 7: rho*=1.54475, f(w)=0.95122 converged after 6 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 8: rho*=1.54475, f(w)=0.95122 converged after 6 iterations Warning: reference structure has lower weight than 3 of the secondaries Multi-ref( 8): D(W)=0.11664, F(W)=0.11490 converged after 196 iterations Symmetry broken solution encountered; NRT restart Delocalization list threshold set to 1.11 kcal/mol for reference 1 Delocalization list threshold set to 1.11 kcal/mol for reference 4 Delocalization list threshold set to 1.11 kcal/mol for reference 5 Delocalization list threshold set to 1.11 kcal/mol for reference 6 Reference 1: rho*=1.07605, f(w)=0.96445 converged after 175 iterations Reference 4: rho*=1.07605, f(w)=0.96445 converged after 173 iterations Reference 5: rho*=1.07605, f(w)=0.96445 converged after 172 iterations Reference 6: rho*=1.07605, f(w)=0.96445 converged after 176 iterations Multi-ref( 8): D(W)=0.11664, F(W)=0.11490 converged after 193 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.17528 1.07605 0.14001 0.96445 0.96785 0.96785 2 0.07472 1.54475 0.21418 0.95122 0.95233 0.95233 3 0.07472 1.54475 0.21418 0.95122 0.95233 0.95233 4 0.17528 1.07605 0.14001 0.96445 0.96785 0.96785 5 0.17528 1.07605 0.14001 0.96445 0.96785 0.96785 6 0.17528 1.07605 0.14001 0.96445 0.96785 0.96785 7 0.07472 1.54475 0.21418 0.95122 0.95233 0.95233 8 0.07472 1.54475 0.21418 0.95122 0.95233 0.95233 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. C 0 2 2 2. S 2 2 0 3. S 2 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 42.36 2*(2) 21.34 C 1- S 2, ( C 1- S 3), ( S 2), S 3 3*(2) 21.34 ( C 1- S 2), C 1- S 3, S 2, ( S 3) 4*(2) 6.65 ( C 1- S 3), S 2- S 3, C 1, ( S 2) 5*(2) 6.60 ( C 1- S 2), S 2- S 3, C 1, ( S 3) 6 1.41 ( C 1- S 2), ( C 1- S 3), S 2- S 3, S 2- S 3, C 1, C 1, ( S 2), ( S 3) 7 0.14 C 1- S 2, ( C 1- S 3), ( C 1- S 3), S 2- S 3, C 1, ( S 2), ( S 2), S 3 8-10 0.16 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. C t 0.1628 1.9186 1.9186 c --- 1.2976 1.2976 i --- 0.6210 0.6210 2. S t 1.9186 1.9186 0.1628 c 1.2976 --- 0.1439 i 0.6210 --- 0.0188 3. S t 1.9186 0.1628 1.9186 c 1.2976 0.1439 --- i 0.6210 0.0188 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.8372 2.5952 1.2420 2. S 2.0814 1.4415 0.6398 3. S 2.0814 1.4415 0.6398 $NRTSTR STR ! Wgt = 42.36% LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt = 21.34% LONE 2 1 3 3 END BOND T 1 2 S 1 3 END END STR ! Wgt = 21.34% LONE 2 3 3 1 END BOND S 1 2 T 1 3 END END STR ! Wgt = 6.65% LONE 1 1 2 1 3 2 END BOND D 1 2 S 1 3 S 2 3 END END STR ! Wgt = 6.60% LONE 1 1 2 2 3 1 END BOND S 1 2 D 1 3 S 2 3 END END $END Maximum scratch memory used by NBO was 1131807 words (8.64 MB) Maximum scratch memory used by G09NBO was 22647 words (0.17 MB) Read Unf file /scratch/webmo-13362/286472/Gau-14834.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CS2 NAtoms= 3 NBasis= 53 NBsUse= 53 ICharg= 0 Multip= 1 NE= 38 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -834.488868405 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1S2\ZDANOVSKAIA\24-Aug-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ CS2\\0,1\C\S,1,1.563118\S,1,1.563118,2,180.\\Version=EM64L-G09RevD.01\ State=1-SGG\HF=-834.4888684\RMSD=9.835e-09\Dipole=0.,0.,0.\Quadrupole= -0.4391296,-0.4391296,0.8782591,0.,0.,0.\PG=D*H [O(C1),C*(S1.S1)]\\@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:03:21 2018.