Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350799/Gau-15191.inp" -scrdir="/scratch/webmo-13362/350799/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15192. 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 21-Mar-2019 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; --- H2S --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S H 1 B1 H 1 B2 2 A1 Variables: B1 1.33879 B2 1.33879 A1 94.01494 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.338786 3 1 0 1.335500 0.000000 -0.093737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.338786 0.000000 3 H 1.338786 1.958490 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 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 16 0 0.000000 0.000000 0.101436 2 1 0 0.000000 0.979245 -0.811486 3 1 0 0.000000 -0.979245 -0.811486 --------------------------------------------------------------------- Rotational constants (GHZ): 319.8055432 261.4684736 143.8548169 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 0.2191710000D+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 **** 2 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 **** 3 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 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 23 basis functions, 60 primitive gaussians, 23 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.9187255241 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 S 1 2.0175 1.100 0.000000 0.000000 0.101436 2 H 2 1.4430 1.100 0.000000 0.979245 -0.811486 3 H 3 1.4430 1.100 0.000000 -0.979245 -0.811486 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 3.03D-02 NBF= 12 1 4 6 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3231233. 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. Inv3: Mode=1 IEnd= 798768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 460 147. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-13 for 351 290. Error on total polarization charges = 0.01184 SCF Done: E(RHF) = -398.671176611 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0003 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 23 NBasis= 23 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Fully in-core method, ICMem= 6107004. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5069541012D-02 E2= -0.1263360537D-01 alpha-beta T2 = 0.3951459183D-01 E2= -0.9615315236D-01 beta-beta T2 = 0.5069541012D-02 E2= -0.1263360537D-01 ANorm= 0.1024526073D+01 E2 = -0.1214203631D+00 EUMP2 = -0.39879259697429D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -91.94993 -8.96411 -6.64716 -6.64594 -6.64331 Alpha occ. eigenvalues -- -0.98259 -0.59177 -0.49766 -0.38624 Alpha virt. eigenvalues -- 0.17388 0.21400 0.48677 0.48782 0.51007 Alpha virt. eigenvalues -- 0.53105 0.90377 0.99016 1.00996 1.02290 Alpha virt. eigenvalues -- 1.02824 1.32246 1.52640 4.28829 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -91.94993 -8.96411 -6.64716 -6.64594 -6.64331 1 1 S 1S 0.99626 -0.28177 0.00000 -0.00185 0.00000 2 2S 0.01426 1.03015 0.00000 0.00700 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99388 4 2PY 0.00000 0.00000 0.99302 0.00000 0.00000 5 2PZ -0.00008 -0.00561 0.00000 0.99328 0.00000 6 3S -0.01991 0.02481 0.00000 -0.00461 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02031 8 3PY 0.00000 0.00000 0.02317 0.00000 0.00000 9 3PZ 0.00008 -0.00126 0.00000 0.02226 0.00000 10 4S 0.00292 -0.00842 0.00000 0.00250 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00470 12 4PY 0.00000 0.00000 -0.00640 0.00000 0.00000 13 4PZ -0.00031 0.00184 0.00000 -0.00629 0.00000 14 5XX 0.00688 -0.00185 0.00000 0.00155 0.00000 15 5YY 0.00690 -0.00134 0.00000 0.00116 0.00000 16 5ZZ 0.00689 -0.00148 0.00000 0.00045 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00044 19 5YZ 0.00000 0.00000 -0.00103 0.00000 0.00000 20 2 H 1S 0.00016 -0.00046 -0.00098 0.00072 0.00000 21 2S -0.00041 0.00206 0.00151 -0.00166 0.00000 22 3 H 1S 0.00016 -0.00046 0.00098 0.00072 0.00000 23 2S -0.00041 0.00206 -0.00151 -0.00166 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (B2)--V Eigenvalues -- -0.98259 -0.59177 -0.49766 -0.38624 0.17388 1 1 S 1S 0.06893 0.00000 0.02807 0.00000 0.00000 2 2S -0.31998 0.00000 -0.13257 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.25719 0.00000 4 2PY 0.00000 -0.20369 0.00000 0.00000 -0.13460 5 2PZ 0.04653 0.00000 -0.22119 0.00000 0.00000 6 3S 0.62124 0.00000 0.29611 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.68173 0.00000 8 3PY 0.00000 0.52061 0.00000 0.00000 0.34904 9 3PZ -0.11055 0.00000 0.57374 0.00000 0.00000 10 4S 0.26825 0.00000 0.30715 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.45154 0.00000 12 4PY 0.00000 0.11323 0.00000 0.00000 1.20033 13 4PZ -0.01618 0.00000 0.22858 0.00000 0.00000 14 5XX -0.01483 0.00000 0.03626 0.00000 0.00000 15 5YY 0.02903 0.00000 -0.02561 0.00000 0.00000 16 5ZZ 0.02561 0.00000 -0.03634 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.01610 0.00000 19 5YZ 0.00000 -0.10349 0.00000 0.00000 0.12294 20 2 H 1S 0.14149 0.23963 -0.15741 0.00000 -0.15263 21 2S 0.04211 0.22329 -0.16925 0.00000 -1.05886 22 3 H 1S 0.14149 -0.23963 -0.15741 0.00000 0.15263 23 2S 0.04211 -0.22329 -0.16925 0.00000 1.05886 11 12 13 14 15 (A1)--V (A1)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.21400 0.48677 0.48782 0.51007 0.53105 1 1 S 1S -0.03418 -0.05157 0.00000 -0.03210 0.00000 2 2S 0.15356 0.00696 0.00000 0.04073 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.29453 4 2PY 0.00000 0.00000 0.26834 0.00000 0.00000 5 2PZ -0.10821 -0.08733 0.00000 0.26065 0.00000 6 3S -0.39531 -1.29892 0.00000 -0.72558 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.19590 8 3PY 0.00000 0.00000 -1.10012 0.00000 0.00000 9 3PZ 0.30180 0.41116 0.00000 -1.05248 0.00000 10 4S -1.37902 2.73476 0.00000 1.13704 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 1.23194 12 4PY 0.00000 0.00000 1.11201 0.00000 0.00000 13 4PZ 1.22952 -1.34427 0.00000 0.87883 0.00000 14 5XX -0.07814 0.10120 0.00000 -0.03496 0.00000 15 5YY 0.04352 -0.22315 0.00000 -0.04016 0.00000 16 5ZZ 0.00749 -0.16439 0.00000 -0.01481 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.01481 19 5YZ 0.00000 0.00000 0.13202 0.00000 0.00000 20 2 H 1S 0.09149 -0.19060 -0.15440 0.04980 0.00000 21 2S 1.41180 -0.84851 0.18600 -0.28764 0.00000 22 3 H 1S 0.09149 -0.19060 0.15440 0.04980 0.00000 23 2S 1.41180 -0.84851 -0.18600 -0.28764 0.00000 16 17 18 19 20 (B2)--V (A1)--V (A1)--V (A2)--V (B1)--V Eigenvalues -- 0.90377 0.99016 1.00996 1.02290 1.02824 1 1 S 1S 0.00000 -0.02853 -0.01486 0.00000 0.00000 2 2S 0.00000 0.03497 0.01891 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00807 4 2PY -0.15167 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.10709 -0.06653 0.00000 0.00000 6 3S 0.00000 -0.67833 -0.35096 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02870 8 3PY 0.56204 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.39882 0.24571 0.00000 0.00000 10 4S 0.00000 2.05056 1.07482 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.01098 12 4PY -1.21736 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -1.12129 -0.60384 0.00000 0.00000 14 5XX 0.00000 -0.45870 -0.40176 0.00000 0.00000 15 5YY 0.00000 0.68836 -0.52546 0.00000 0.00000 16 5ZZ 0.00000 -0.25445 0.91503 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.99976 19 5YZ 0.59924 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.57154 0.55551 0.30371 0.00000 0.00000 21 2S 1.36276 -1.44054 -0.76661 0.00000 0.00000 22 3 H 1S 0.57154 0.55551 0.30371 0.00000 0.00000 23 2S -1.36276 -1.44054 -0.76661 0.00000 0.00000 21 22 23 (A1)--V (B2)--V (A1)--V Eigenvalues -- 1.32246 1.52640 4.28829 1 1 S 1S -0.00889 0.00000 0.16883 2 2S 0.07101 0.00000 -0.77506 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.07820 0.00000 5 2PZ -0.07087 0.00000 -0.00304 6 3S -0.03798 0.00000 6.37195 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.25567 0.00000 9 3PZ 0.22474 0.00000 0.01551 10 4S -0.05533 0.00000 -0.10934 11 4PX 0.00000 0.00000 0.00000 12 4PY 0.00000 0.11959 0.00000 13 4PZ 0.04222 0.00000 -0.10208 14 5XX 0.84994 0.00000 -2.70689 15 5YY -0.48512 0.00000 -2.69808 16 5ZZ -0.29891 0.00000 -2.69957 17 5XY 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.88611 0.00000 20 2 H 1S 0.71564 0.80842 0.06122 21 2S -0.35221 -0.56974 -0.14800 22 3 H 1S 0.71564 -0.80842 0.06122 23 2S -0.35221 0.56974 -0.14800 Density Matrix: 1 2 3 4 5 1 1 S 1S 2.15493 2 2S -0.60370 2.36284 3 2PX 0.00000 0.00000 2.10789 4 2PY 0.00000 0.00000 0.00000 2.05517 5 2PZ -0.00667 0.03122 0.00000 0.00000 2.07546 6 3S 0.04864 -0.42559 0.00000 0.00000 -0.08262 7 3PX 0.00000 0.00000 -0.31029 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.16607 0.00000 9 3PZ 0.01776 -0.08366 0.00000 0.00000 -0.21987 10 4S 0.06478 -0.27034 0.00000 0.00000 -0.10585 11 4PX 0.00000 0.00000 -0.24159 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.05885 0.00000 13 4PZ 0.00897 -0.04656 0.00000 0.00000 -0.11514 14 5XX 0.01474 -0.00371 0.00000 0.00000 -0.01431 15 5YY 0.01706 -0.01434 0.00000 0.00000 0.01636 16 5ZZ 0.01606 -0.00959 0.00000 0.00000 0.01936 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00741 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.04012 0.00000 20 2 H 1S 0.01124 -0.04976 0.00000 -0.09956 0.08425 21 2S -0.00567 0.02213 0.00000 -0.08796 0.07547 22 3 H 1S 0.01124 -0.04976 0.00000 0.09956 0.08425 23 2S -0.00567 0.02213 0.00000 0.08796 0.07547 6 7 8 9 10 6 3S 0.94931 7 3PX 0.00000 0.93034 8 3PY 0.00000 0.00000 0.54314 9 3PZ 0.20215 0.00000 0.00000 0.68380 10 4S 0.51464 0.00000 0.00000 0.29328 0.33278 11 4PX 0.00000 0.61546 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.11761 0.00000 0.00000 13 4PZ 0.11544 0.00000 0.00000 0.26559 0.13168 14 5XX 0.00266 0.00000 0.00000 0.04496 0.01439 15 5YY 0.02055 0.00000 0.00000 -0.03575 -0.00009 16 5ZZ 0.00995 0.00000 0.00000 -0.04733 -0.00852 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.02197 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.10780 0.00000 0.00000 20 2 H 1S 0.08254 0.00000 0.24947 -0.21188 -0.02078 21 2S -0.04778 0.00000 0.23257 -0.20361 -0.08143 22 3 H 1S 0.08254 0.00000 -0.24947 -0.21188 -0.02078 23 2S -0.04778 0.00000 -0.23257 -0.20361 -0.08143 11 12 13 14 15 11 4PX 0.40781 12 4PY 0.00000 0.02573 13 4PZ 0.00000 0.00000 0.10511 14 5XX 0.00000 0.00000 0.01702 0.00318 15 5YY 0.00000 0.00000 -0.01267 -0.00261 0.00310 16 5ZZ 0.00000 0.00000 -0.01746 -0.00329 0.00345 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01453 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.02342 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.05428 -0.07655 -0.01561 0.01628 21 2S 0.00000 0.05055 -0.07871 -0.01354 0.01110 22 3 H 1S 0.00000 -0.05428 -0.07655 -0.01561 0.01628 23 2S 0.00000 -0.05055 -0.07871 -0.01354 0.01110 16 17 18 19 20 16 5ZZ 0.00405 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00052 19 5YZ 0.00000 0.00000 0.00000 0.02142 20 2 H 1S 0.01869 0.00000 0.00000 -0.04960 0.20445 21 2S 0.01444 0.00000 0.00000 -0.04622 0.17221 22 3 H 1S 0.01869 0.00000 0.00000 0.04960 -0.02525 23 2S 0.01444 0.00000 0.00000 0.04622 -0.04182 21 22 23 21 2S 0.16058 22 3 H 1S -0.04182 0.20445 23 2S -0.03887 0.17221 0.16058 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15493 2 2S -0.15861 2.36284 3 2PX 0.00000 0.00000 2.10789 4 2PY 0.00000 0.00000 0.00000 2.05517 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.07546 6 3S 0.00050 -0.13739 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09635 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.05157 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06827 10 4S 0.00209 -0.06734 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01682 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00410 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00802 14 5XX 0.00004 -0.00058 0.00000 0.00000 0.00000 15 5YY 0.00004 -0.00224 0.00000 0.00000 0.00000 16 5ZZ 0.00004 -0.00150 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00002 -0.00106 0.00000 -0.00167 -0.00132 21 2S -0.00008 0.00259 0.00000 -0.00247 -0.00197 22 3 H 1S 0.00002 -0.00106 0.00000 -0.00167 -0.00132 23 2S -0.00008 0.00259 0.00000 -0.00247 -0.00197 6 7 8 9 10 6 3S 0.94931 7 3PX 0.00000 0.93034 8 3PY 0.00000 0.00000 0.54314 9 3PZ 0.00000 0.00000 0.00000 0.68380 10 4S 0.42629 0.00000 0.00000 0.00000 0.33278 11 4PX 0.00000 0.38989 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.07450 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.16825 0.00000 14 5XX 0.00194 0.00000 0.00000 0.00000 0.00859 15 5YY 0.01500 0.00000 0.00000 0.00000 -0.00005 16 5ZZ 0.00726 0.00000 0.00000 0.00000 -0.00508 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.01727 0.00000 0.06278 0.04971 -0.00612 21 2S -0.02190 0.00000 0.06387 0.05213 -0.05174 22 3 H 1S 0.01727 0.00000 0.06278 0.04971 -0.00612 23 2S -0.02190 0.00000 0.06387 0.05213 -0.05174 11 12 13 14 15 11 4PX 0.40781 12 4PY 0.00000 0.02573 13 4PZ 0.00000 0.00000 0.10511 14 5XX 0.00000 0.00000 0.00000 0.00318 15 5YY 0.00000 0.00000 0.00000 -0.00087 0.00310 16 5ZZ 0.00000 0.00000 0.00000 -0.00110 0.00115 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.01735 0.02281 -0.00096 0.00344 21 2S 0.00000 0.02357 0.03421 -0.00391 0.00391 22 3 H 1S 0.00000 0.01735 0.02281 -0.00096 0.00344 23 2S 0.00000 0.02357 0.03421 -0.00391 0.00391 16 17 18 19 20 16 5ZZ 0.00405 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00052 19 5YZ 0.00000 0.00000 0.00000 0.02142 20 2 H 1S 0.00358 0.00000 0.00000 0.01201 0.20445 21 2S 0.00496 0.00000 0.00000 0.00473 0.11337 22 3 H 1S 0.00358 0.00000 0.00000 0.01201 -0.00021 23 2S 0.00496 0.00000 0.00000 0.00473 -0.00457 21 22 23 21 2S 0.16058 22 3 H 1S -0.00457 0.20445 23 2S -0.01288 0.11337 0.16058 Gross orbital populations: 1 1 1 S 1S 1.99890 2 2S 1.99825 3 2PX 1.99472 4 2PY 1.99123 5 2PZ 1.99258 6 3S 1.25363 7 3PX 1.22388 8 3PY 0.81939 9 3PZ 0.98746 10 4S 0.58155 11 4PX 0.78088 12 4PY 0.17797 13 4PZ 0.37939 14 5XX 0.00147 15 5YY 0.03081 16 5ZZ 0.02191 17 5XY 0.00000 18 5XZ 0.00052 19 5YZ 0.05490 20 2 H 1S 0.49088 21 2S 0.36440 22 3 H 1S 0.49088 23 2S 0.36440 Condensed to atoms (all electrons): 1 2 3 1 S 15.717945 0.285747 0.285747 2 H 0.285747 0.591761 -0.022227 3 H 0.285747 -0.022227 0.591761 Mulliken charges: 1 1 S -0.289438 2 H 0.144719 3 H 0.144719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 44.0015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6839 Tot= 1.6839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9087 YY= -12.1465 ZZ= -13.7999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6237 YY= 2.1386 ZZ= 0.4851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0907 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7484 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2312 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.0502 YYYY= -22.0181 ZZZZ= -24.2648 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.9908 XXZZ= -8.2561 YYZZ= -6.8513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.291872552408D+01 E-N=-9.751101052480D+02 KE= 3.985457026672D+02 Symmetry A1 KE= 3.221617315666D+02 Symmetry A2 KE= 2.616745700886D-34 Symmetry B1 KE= 3.854423363964D+01 Symmetry B2 KE= 3.783973746092D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -91.949927 121.018638 2 (A1)--O -8.964106 18.778943 3 (B2)--O -6.647165 17.578086 4 (A1)--O -6.645936 17.586645 5 (B1)--O -6.643311 17.604239 6 (A1)--O -0.982587 2.022735 7 (B2)--O -0.591768 1.341783 8 (A1)--O -0.497656 1.673904 9 (B1)--O -0.386239 1.667878 10 (B2)--V 0.173881 0.928590 11 (A1)--V 0.213999 1.173519 12 (A1)--V 0.486774 1.445161 13 (B2)--V 0.487818 1.999645 14 (A1)--V 0.510069 2.153521 15 (B1)--V 0.531049 2.261588 16 (B2)--V 0.903770 2.122388 17 (A1)--V 0.990163 2.368568 18 (A1)--V 1.009957 2.317879 19 (A2)--V 1.022895 2.275000 20 (B1)--V 1.028239 2.275515 21 (A1)--V 1.322464 2.705766 22 (B2)--V 1.526401 2.982930 23 (A1)--V 4.288285 12.997600 Total kinetic energy from orbitals= 3.985457026672D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H2S Storage needed: 1799 in NPA, 2273 in NBO ( 33554369 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -91.01791 2 S 1 S Cor( 2S) 1.99962 -9.67912 3 S 1 S Val( 3S) 1.72510 -0.90089 4 S 1 S Ryd( 4S) 0.00439 0.57537 5 S 1 S Ryd( 5S) 0.00000 4.24873 6 S 1 px Cor( 2p) 2.00000 -6.63922 7 S 1 px Val( 3p) 1.99211 -0.38656 8 S 1 px Ryd( 4p) 0.00737 0.52776 9 S 1 py Cor( 2p) 1.99995 -6.64087 10 S 1 py Val( 3p) 1.07855 -0.18039 11 S 1 py Ryd( 4p) 0.01066 0.50839 12 S 1 pz Cor( 2p) 1.99995 -6.64023 13 S 1 pz Val( 3p) 1.47047 -0.26689 14 S 1 pz Ryd( 4p) 0.00066 0.50735 15 S 1 dxy Ryd( 3d) 0.00000 1.02290 16 S 1 dxz Ryd( 3d) 0.00052 1.02776 17 S 1 dyz Ryd( 3d) 0.01804 1.28656 18 S 1 dx2y2 Ryd( 3d) 0.00348 1.14859 19 S 1 dz2 Ryd( 3d) 0.00174 1.03415 20 H 2 S Val( 1S) 0.84326 -0.04650 21 H 2 S Ryd( 2S) 0.00043 0.87231 22 H 3 S Val( 1S) 0.84326 -0.04650 23 H 3 S Ryd( 2S) 0.00043 0.87231 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -0.31262 9.99951 6.26624 0.04687 16.31262 H 2 0.15631 0.00000 0.84326 0.00043 0.84369 H 3 0.15631 0.00000 0.84326 0.00043 0.84369 ======================================================================= * Total * 0.00000 9.99951 7.95277 0.04772 18.00000 Natural Population -------------------------------------------------------- Core 9.99951 ( 99.9951% of 10) Valence 7.95277 ( 99.4096% of 8) Natural Minimal Basis 17.95228 ( 99.7349% of 18) Natural Rydberg Basis 0.04772 ( 0.2651% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.73)3p( 4.54)3d( 0.02)4p( 0.02) H 2 1S( 0.84) H 3 1S( 0.84) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.99661 0.00339 5 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99951 ( 99.995% of 10) Valence Lewis 7.99710 ( 99.964% of 8) ================== ============================ Total Lewis 17.99661 ( 99.981% of 18) ----------------------------------------------------- Valence non-Lewis 0.00251 ( 0.014% of 18) Rydberg non-Lewis 0.00089 ( 0.005% of 18) ================== ============================ Total non-Lewis 0.00339 ( 0.019% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99857) BD ( 1) S 1 - H 2 ( 57.84%) 0.7605* S 1 s( 17.33%)p 4.71( 81.67%)d 0.06( 1.00%) 0.0000 0.0001 0.4146 -0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 0.6979 -0.0694 0.0000 -0.5698 0.0155 0.0000 0.0000 -0.0902 -0.0362 0.0235 ( 42.16%) 0.6493* H 2 s(100.00%) 1.0000 0.0009 2. (1.99857) BD ( 1) S 1 - H 3 ( 57.84%) 0.7605* S 1 s( 17.33%)p 4.71( 81.67%)d 0.06( 1.00%) 0.0000 -0.0001 -0.4146 0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 0.6979 -0.0694 0.0000 0.5698 -0.0155 0.0000 0.0000 -0.0902 0.0362 -0.0235 ( 42.16%) 0.6493* H 3 s(100.00%) -1.0000 -0.0009 3. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99962) CR ( 2) S 1 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) LP ( 1) S 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0000 9. (1.99996) LP ( 2) S 1 s( 65.58%)p 0.52( 34.38%)d 0.00( 0.04%) 0.0000 0.0000 0.8095 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5863 0.0063 0.0000 0.0000 0.0000 0.0125 -0.0144 10. (0.00001) RY*( 1) S 1 s( 1.12%)p10.78( 12.09%)d77.33( 86.78%) 11. (0.00000) RY*( 2) S 1 s( 99.37%)p 0.00( 0.01%)d 0.01( 0.62%) 12. (0.00000) RY*( 3) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 14. (0.00000) RY*( 5) S 1 s( 0.22%)p99.99( 88.25%)d52.43( 11.53%) 15. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 17. (0.00001) RY*( 8) S 1 s( 0.00%)p 1.00( 1.64%)d59.82( 98.36%) 18. (0.00000) RY*( 9) S 1 s( 98.84%)p 0.00( 0.27%)d 0.01( 0.89%) 19. (0.00000) RY*(10) S 1 s( 0.21%)p 0.12( 0.03%)d99.99( 99.76%) 20. (0.00043) RY*( 1) H 2 s(100.00%) -0.0009 1.0000 21. (0.00043) RY*( 1) H 3 s(100.00%) -0.0009 1.0000 22. (0.00125) BD*( 1) S 1 - H 2 ( 42.16%) 0.6493* S 1 s( 17.33%)p 4.71( 81.67%)d 0.06( 1.00%) 0.0000 -0.0001 -0.4146 0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6979 0.0694 0.0000 0.5698 -0.0155 0.0000 0.0000 0.0902 0.0362 -0.0235 ( 57.84%) -0.7605* H 2 s(100.00%) -1.0000 -0.0009 23. (0.00125) BD*( 1) S 1 - H 3 ( 42.16%) 0.6493* S 1 s( 17.33%)p 4.71( 81.67%)d 0.06( 1.00%) 0.0000 0.0001 0.4146 -0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6979 0.0694 0.0000 -0.5698 0.0155 0.0000 0.0000 0.0902 -0.0362 0.0235 ( 57.84%) -0.7605* H 3 s(100.00%) 1.0000 0.0009 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - H 2 133.0 90.0 131.4 90.0 1.6 -- -- -- 2. BD ( 1) S 1 - H 3 133.0 270.0 131.4 270.0 1.6 -- -- -- 8. LP ( 1) S 1 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2) S 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - H 2 / 23. BD*( 1) S 1 - H 3 0.73 1.20 0.026 2. BD ( 1) S 1 - H 3 / 22. BD*( 1) S 1 - H 2 0.73 1.20 0.026 4. CR ( 2) S 1 / 20. RY*( 1) H 2 1.14 10.55 0.098 4. CR ( 2) S 1 / 21. RY*( 1) H 3 1.14 10.55 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2S) 1. BD ( 1) S 1 - H 2 1.99857 -0.74632 23(g) 2. BD ( 1) S 1 - H 3 1.99857 -0.74632 22(g) 3. CR ( 1) S 1 2.00000 -91.01791 4. CR ( 2) S 1 1.99962 -9.67908 20(v),21(v) 5. CR ( 3) S 1 2.00000 -6.63922 6. CR ( 4) S 1 1.99995 -6.64088 7. CR ( 5) S 1 1.99995 -6.64022 8. LP ( 1) S 1 2.00000 -0.39032 9. LP ( 2) S 1 1.99996 -0.80468 10. RY*( 1) S 1 0.00001 1.06179 11. RY*( 2) S 1 0.00000 4.22807 12. RY*( 3) S 1 0.00000 0.53114 13. RY*( 4) S 1 0.00000 0.49003 14. RY*( 5) S 1 0.00000 0.60855 15. RY*( 6) S 1 0.00000 1.02290 16. RY*( 7) S 1 0.00000 1.02814 17. RY*( 8) S 1 0.00001 1.26052 18. RY*( 9) S 1 0.00000 0.59152 19. RY*( 10) S 1 0.00000 1.01029 20. RY*( 1) H 2 0.00043 0.87185 21. RY*( 1) H 3 0.00043 0.87185 22. BD*( 1) S 1 - H 2 0.00125 0.45769 23. BD*( 1) S 1 - H 3 0.00125 0.45769 ------------------------------- Total Lewis 17.99661 ( 99.9812%) Valence non-Lewis 0.00251 ( 0.0139%) Rydberg non-Lewis 0.00089 ( 0.0049%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\H2S1\ZDANOVSKAIA\21-Mar-2019\ 0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity\\H2S\\0,1\S\H,1,1.338785774\H,1,1.338785774,2,94 .01494466\\Version=EM64L-G09RevD.01\State=1-A1\HF=-398.6711766\MP2=-39 8.792597\RMSD=3.337e-09\PG=C02V [C2(S1),SGV(H2)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:21:38 2019.