Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/100441/Gau-25803.inp" -scrdir="/scratch/webmo-13362/100441/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25804. 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 2-Apr-2017 ****************************************** %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; --- H2S --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S H 1 B1 H 1 B2 2 A1 Variables: B1 1.34966 B2 1.34966 A1 92.79136 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 1.349662 3 1 0 1.348061 0.000000 -0.065727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.349662 0.000000 3 H 1.349662 1.954634 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 0.103425 2 1 0 0.000000 0.977317 -0.827402 3 1 0 0.000000 -0.977317 -0.827402 --------------------------------------------------------------------- Rotational constants (GHZ): 307.6205817 262.5011140 141.6377345 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 12.8173309353 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= 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= 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) (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=919634. 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) = -399.385435504 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.88458 -7.95025 -5.91493 -5.91170 -5.90424 Alpha occ. eigenvalues -- -0.74829 -0.45225 -0.36807 -0.26153 Alpha virt. eigenvalues -- 0.01961 0.05553 0.31503 0.33039 0.34525 Alpha virt. eigenvalues -- 0.36482 0.67504 0.73386 0.75408 0.75972 Alpha virt. eigenvalues -- 0.76684 1.01624 1.19014 3.86883 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -88.88458 -7.95025 -5.91493 -5.91170 -5.90424 1 1 S 1S 0.99611 -0.27974 0.00000 -0.00244 0.00000 2 2S 0.01486 1.02192 0.00000 0.00908 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99137 4 2PY 0.00000 0.00000 0.99077 0.00000 0.00000 5 2PZ -0.00008 -0.00823 0.00000 0.99087 0.00000 6 3S -0.02407 0.07899 0.00000 -0.00092 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02872 8 3PY 0.00000 0.00000 0.03072 0.00000 0.00000 9 3PZ 0.00008 -0.00128 0.00000 0.03028 0.00000 10 4S 0.00330 -0.01975 0.00000 0.00311 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00795 12 4PY 0.00000 0.00000 -0.00975 0.00000 0.00000 13 4PZ -0.00031 0.00327 0.00000 -0.00996 0.00000 14 5XX 0.00846 -0.01822 0.00000 0.00050 0.00000 15 5YY 0.00846 -0.01750 0.00000 0.00006 0.00000 16 5ZZ 0.00846 -0.01768 0.00000 -0.00099 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00063 19 5YZ 0.00000 0.00000 -0.00132 0.00000 0.00000 20 2 H 1S 0.00018 -0.00140 -0.00190 0.00158 0.00000 21 2S -0.00042 0.00408 0.00243 -0.00270 0.00000 22 3 H 1S 0.00018 -0.00140 0.00190 0.00158 0.00000 23 2S -0.00042 0.00408 -0.00243 -0.00270 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (B2)--V Eigenvalues -- -0.74829 -0.45225 -0.36807 -0.26153 0.01961 1 1 S 1S 0.07209 0.00000 0.03280 0.00000 0.00000 2 2S -0.32838 0.00000 -0.15104 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.26551 0.00000 4 2PY 0.00000 -0.20709 0.00000 0.00000 -0.17135 5 2PZ 0.05597 0.00000 -0.22039 0.00000 0.00000 6 3S 0.66796 0.00000 0.34227 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.69637 0.00000 8 3PY 0.00000 0.52322 0.00000 0.00000 0.48351 9 3PZ -0.13741 0.00000 0.56211 0.00000 0.00000 10 4S 0.22886 0.00000 0.31209 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.43610 0.00000 12 4PY 0.00000 0.11276 0.00000 0.00000 0.98809 13 4PZ -0.01496 0.00000 0.20732 0.00000 0.00000 14 5XX -0.03115 0.00000 0.02420 0.00000 0.00000 15 5YY 0.01804 0.00000 -0.01186 0.00000 0.00000 16 5ZZ 0.01561 0.00000 -0.03976 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.02387 0.00000 19 5YZ 0.00000 -0.08763 0.00000 0.00000 0.13539 20 2 H 1S 0.14393 0.24512 -0.16304 0.00000 -0.19077 21 2S 0.05118 0.22298 -0.18278 0.00000 -0.95207 22 3 H 1S 0.14393 -0.24512 -0.16304 0.00000 0.19077 23 2S 0.05118 -0.22298 -0.18278 0.00000 0.95207 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 0.05553 0.31503 0.33039 0.34525 0.36482 1 1 S 1S -0.03673 0.00000 -0.04054 -0.04596 0.00000 2 2S 0.15357 0.00000 -0.01116 0.05457 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.29546 4 2PY 0.00000 0.26193 0.00000 0.00000 0.00000 5 2PZ -0.14729 0.00000 -0.13807 0.23148 0.00000 6 3S -0.46102 0.00000 -1.07957 -1.04738 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.18688 8 3PY 0.00000 -1.07645 0.00000 0.00000 0.00000 9 3PZ 0.44251 0.00000 0.61871 -0.91548 0.00000 10 4S -1.12605 0.00000 2.43872 1.59495 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 1.23742 12 4PY 0.00000 1.22884 0.00000 0.00000 0.00000 13 4PZ 1.01305 0.00000 -1.57609 0.64727 0.00000 14 5XX -0.07255 0.00000 0.15873 0.00958 0.00000 15 5YY 0.05121 0.00000 -0.20744 -0.07955 0.00000 16 5ZZ 0.00828 0.00000 -0.16056 -0.03437 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.02117 19 5YZ 0.00000 0.16003 0.00000 0.00000 0.00000 20 2 H 1S 0.12854 -0.14570 -0.20562 -0.01538 0.00000 21 2S 1.25400 0.06464 -0.82836 -0.34077 0.00000 22 3 H 1S 0.12854 0.14570 -0.20562 -0.01538 0.00000 23 2S 1.25400 -0.06464 -0.82836 -0.34077 0.00000 16 17 18 19 20 (B2)--V (A1)--V (A1)--V (A2)--V (B1)--V Eigenvalues -- 0.67504 0.73386 0.75408 0.75972 0.76684 1 1 S 1S 0.00000 -0.01579 -0.02967 0.00000 0.00000 2 2S 0.00000 0.01776 0.03405 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01198 4 2PY -0.13740 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.04289 -0.11118 0.00000 0.00000 6 3S 0.00000 -0.38394 -0.72141 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.04179 8 3PY 0.51270 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.16238 0.41065 0.00000 0.00000 10 4S 0.00000 1.13375 2.17027 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.01580 12 4PY -1.25592 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.60942 -1.20539 0.00000 0.00000 14 5XX 0.00000 -0.15737 -0.53344 0.00000 0.00000 15 5YY 0.00000 0.87198 -0.07090 0.00000 0.00000 16 5ZZ 0.00000 -0.71291 0.61117 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 0.99949 19 5YZ 0.59954 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.56008 0.28582 0.58040 0.00000 0.00000 21 2S 1.41286 -0.78994 -1.54011 0.00000 0.00000 22 3 H 1S 0.56008 0.28582 0.58040 0.00000 0.00000 23 2S -1.41286 -0.78994 -1.54011 0.00000 0.00000 21 22 23 (A1)--V (B2)--V (A1)--V Eigenvalues -- 1.01624 1.19014 3.86883 1 1 S 1S -0.00567 0.00000 0.17002 2 2S 0.06307 0.00000 -0.77904 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.07102 0.00000 5 2PZ -0.06065 0.00000 -0.00354 6 3S 0.02943 0.00000 6.34982 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.21943 0.00000 9 3PZ 0.17686 0.00000 0.01572 10 4S -0.14599 0.00000 -0.08249 11 4PX 0.00000 0.00000 0.00000 12 4PY 0.00000 0.11151 0.00000 13 4PZ 0.10839 0.00000 -0.10994 14 5XX 0.86931 0.00000 -2.71001 15 5YY -0.46820 0.00000 -2.69693 16 5ZZ -0.33421 0.00000 -2.69841 17 5XY 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.87606 0.00000 20 2 H 1S 0.68878 0.80170 0.05793 21 2S -0.31083 -0.59851 -0.15510 22 3 H 1S 0.68878 -0.80170 0.05793 23 2S -0.31083 0.59851 -0.15510 Density Matrix: 1 2 3 4 5 1 1 S 1S 2.15355 2 2S -0.59943 2.35056 3 2PX 0.00000 0.00000 2.10663 4 2PY 0.00000 0.00000 0.00000 2.04904 5 2PZ -0.00678 0.03098 0.00000 0.00000 2.06721 6 3S 0.02662 -0.38139 0.00000 0.00000 -0.07921 7 3PX 0.00000 0.00000 -0.31285 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.15585 0.00000 9 3PZ 0.01781 -0.08163 0.00000 0.00000 -0.20312 10 4S 0.07108 -0.28480 0.00000 0.00000 -0.10545 11 4PX 0.00000 0.00000 -0.24734 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.06603 0.00000 13 4PZ 0.00904 -0.04630 0.00000 0.00000 -0.11285 14 5XX 0.02414 -0.02382 0.00000 0.00000 -0.01288 15 5YY 0.02847 -0.04378 0.00000 0.00000 0.00766 16 5ZZ 0.02640 -0.03415 0.00000 0.00000 0.01761 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01143 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.03368 0.00000 20 2 H 1S 0.01118 -0.04810 0.00000 -0.10529 0.09112 21 2S -0.00772 0.02988 0.00000 -0.08754 0.08088 22 3 H 1S 0.01118 -0.04810 0.00000 0.10529 0.09112 23 2S -0.00772 0.02988 0.00000 0.08754 0.08088 6 7 8 9 10 6 3S 1.14028 7 3PX 0.00000 0.97152 8 3PY 0.00000 0.00000 0.54941 9 3PZ 0.20096 0.00000 0.00000 0.67154 10 4S 0.51608 0.00000 0.00000 0.28821 0.30037 11 4PX 0.00000 0.60692 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.11740 0.00000 0.00000 13 4PZ 0.12249 0.00000 0.00000 0.23658 0.12237 14 5XX -0.02834 0.00000 0.00000 0.03585 0.00162 15 5YY 0.01282 0.00000 0.00000 -0.01824 0.00161 16 5ZZ -0.00956 0.00000 0.00000 -0.04900 -0.01692 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.03328 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.09178 0.00000 0.00000 20 2 H 1S 0.08045 0.00000 0.25638 -0.22275 -0.03582 21 2S -0.05608 0.00000 0.23349 -0.21973 -0.09084 22 3 H 1S 0.08045 0.00000 -0.25638 -0.22275 -0.03582 23 2S -0.05608 0.00000 -0.23349 -0.21973 -0.09084 11 12 13 14 15 11 4PX 0.38049 12 4PY 0.00000 0.02562 13 4PZ 0.00000 0.00000 0.08663 14 5XX 0.00000 0.00000 0.01083 0.00392 15 5YY 0.00000 0.00000 -0.00558 -0.00092 0.00169 16 5ZZ 0.00000 0.00000 -0.01706 -0.00211 0.00227 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.02081 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01974 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.05532 -0.07195 -0.01680 0.00911 21 2S 0.00000 0.05024 -0.07724 -0.01219 0.00603 22 3 H 1S 0.00000 -0.05532 -0.07195 -0.01680 0.00911 23 2S 0.00000 -0.05024 -0.07724 -0.01219 0.00603 16 17 18 19 20 16 5ZZ 0.00442 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00114 19 5YZ 0.00000 0.00000 0.00000 0.01536 20 2 H 1S 0.01751 0.00000 0.00000 -0.04296 0.21478 21 2S 0.01599 0.00000 0.00000 -0.03909 0.18362 22 3 H 1S 0.01751 0.00000 0.00000 0.04296 -0.02556 23 2S 0.01599 0.00000 0.00000 0.03909 -0.03499 21 22 23 21 2S 0.17156 22 3 H 1S -0.03499 0.21478 23 2S -0.02735 0.18362 0.17156 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15355 2 2S -0.15749 2.35056 3 2PX 0.00000 0.00000 2.10663 4 2PY 0.00000 0.00000 0.00000 2.04904 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06721 6 3S 0.00027 -0.12312 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09714 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04839 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06307 10 4S 0.00230 -0.07094 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01722 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00460 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00786 14 5XX 0.00006 -0.00372 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00685 0.00000 0.00000 0.00000 16 5ZZ 0.00007 -0.00534 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 -0.00097 0.00000 -0.00167 -0.00138 21 2S -0.00011 0.00344 0.00000 -0.00241 -0.00212 22 3 H 1S 0.00002 -0.00097 0.00000 -0.00167 -0.00138 23 2S -0.00011 0.00344 0.00000 -0.00241 -0.00212 6 7 8 9 10 6 3S 1.14028 7 3PX 0.00000 0.97152 8 3PY 0.00000 0.00000 0.54941 9 3PZ 0.00000 0.00000 0.00000 0.67154 10 4S 0.42748 0.00000 0.00000 0.00000 0.30037 11 4PX 0.00000 0.38448 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.07437 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.14987 0.00000 14 5XX -0.02068 0.00000 0.00000 0.00000 0.00097 15 5YY 0.00935 0.00000 0.00000 0.00000 0.00096 16 5ZZ -0.00698 0.00000 0.00000 0.00000 -0.01010 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 0.01644 0.00000 0.06272 0.05190 -0.01044 21 2S -0.02542 0.00000 0.06324 0.05668 -0.05732 22 3 H 1S 0.01644 0.00000 0.06272 0.05190 -0.01044 23 2S -0.02542 0.00000 0.06324 0.05668 -0.05732 11 12 13 14 15 11 4PX 0.38049 12 4PY 0.00000 0.02562 13 4PZ 0.00000 0.00000 0.08663 14 5XX 0.00000 0.00000 0.00000 0.00392 15 5YY 0.00000 0.00000 0.00000 -0.00031 0.00169 16 5ZZ 0.00000 0.00000 0.00000 -0.00070 0.00076 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 0.01746 0.02163 -0.00100 0.00185 21 2S 0.00000 0.02321 0.03399 -0.00347 0.00209 22 3 H 1S 0.00000 0.01746 0.02163 -0.00100 0.00185 23 2S 0.00000 0.02321 0.03399 -0.00347 0.00209 16 17 18 19 20 16 5ZZ 0.00442 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00114 19 5YZ 0.00000 0.00000 0.00000 0.01536 20 2 H 1S 0.00332 0.00000 0.00000 0.01021 0.21478 21 2S 0.00545 0.00000 0.00000 0.00401 0.12087 22 3 H 1S 0.00332 0.00000 0.00000 0.01021 -0.00022 23 2S 0.00545 0.00000 0.00000 0.00401 -0.00385 21 22 23 21 2S 0.17156 22 3 H 1S -0.00385 0.21478 23 2S -0.00910 0.12087 0.17156 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98805 3 2PX 1.99226 4 2PY 1.98789 5 2PZ 1.98928 6 3S 1.40865 7 3PX 1.25886 8 3PY 0.82731 9 3PZ 0.97550 10 4S 0.51552 11 4PX 0.74774 12 4PY 0.17674 13 4PZ 0.33989 14 5XX -0.02940 15 5YY 0.01357 16 5ZZ -0.00032 17 5XY 0.00000 18 5XZ 0.00114 19 5YZ 0.04380 20 2 H 1S 0.50167 21 2S 0.38077 22 3 H 1S 0.50167 23 2S 0.38077 Condensed to atoms (all electrons): 1 2 3 1 S 15.692372 0.271374 0.271374 2 H 0.271374 0.628084 -0.017017 3 H 0.271374 -0.017017 0.628084 Mulliken charges: 1 1 S -0.235120 2 H 0.117560 3 H 0.117560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 43.7839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4267 Tot= 1.4267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5828 YY= -12.1895 ZZ= -13.5445 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4772 YY= 1.9161 ZZ= 0.5611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6083 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6116 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9977 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0730 YYYY= -22.0716 ZZZZ= -23.8315 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7948 XXZZ= -8.0095 YYZZ= -6.8627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.281733093535D+01 E-N=-9.746000677281D+02 KE= 3.981188571362D+02 Symmetry A1 KE= 3.218257639943D+02 Symmetry A2 KE= 1.692904739428D-34 Symmetry B1 KE= 3.855189156011D+01 Symmetry B2 KE= 3.774120158180D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -88.884582 120.979062 2 (A1)--O -7.950248 18.498640 3 (B2)--O -5.914927 17.509529 4 (A1)--O -5.911695 17.513810 5 (B1)--O -5.904238 17.527572 6 (A1)--O -0.748285 2.163074 7 (B2)--O -0.452254 1.361072 8 (A1)--O -0.368067 1.758296 9 (B1)--O -0.261526 1.748373 10 (B2)--V 0.019610 1.201763 11 (A1)--V 0.055535 1.444603 12 (B2)--V 0.315033 1.930735 13 (A1)--V 0.330389 1.431694 14 (A1)--V 0.345249 2.132081 15 (B1)--V 0.364825 2.257106 16 (B2)--V 0.675038 1.991807 17 (A1)--V 0.733856 2.268848 18 (A1)--V 0.754079 2.332068 19 (A2)--V 0.759718 2.275000 20 (B1)--V 0.766837 2.276169 21 (A1)--V 1.016237 2.642807 22 (B2)--V 1.190139 2.926917 23 (A1)--V 3.868829 13.064276 Total kinetic energy from orbitals= 3.981188571362D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/100441/Gau-25804.EIn" output file "/scratch/webmo-13362/100441/Gau-25804.EOu" message file "/scratch/webmo-13362/100441/Gau-25804.EMs" fchk file "/scratch/webmo-13362/100441/Gau-25804.EFC" mat. el file "/scratch/webmo-13362/100441/Gau-25804.EUF" Writing Wrt12E file "/scratch/webmo-13362/100441/Gau-25804.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 276 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 1996-2016 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: H2S NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.25363 2 S 1 s Cor( 2s) 2.00000 -8.58080 3 S 1 s Val( 3s) 1.75514 -0.57032 4 S 1 s Ryd( 4s) 0.00388 0.41782 5 S 1 s Ryd( 5s) 0.00000 3.85513 6 S 1 px Cor( 2p) 2.00000 -5.90421 7 S 1 px Val( 3p) 1.99261 -0.25898 8 S 1 px Ryd( 4p) 0.00625 0.36302 9 S 1 py Cor( 2p) 1.99999 -5.91489 10 S 1 py Val( 3p) 1.08538 -0.19751 11 S 1 py Ryd( 4p) 0.00911 0.35026 12 S 1 pz Cor( 2p) 1.99999 -5.91181 13 S 1 pz Val( 3p) 1.43218 -0.21915 14 S 1 pz Ryd( 4p) 0.00090 0.35082 15 S 1 dxy Ryd( 3d) 0.00000 0.75972 16 S 1 dxz Ryd( 3d) 0.00114 0.76607 17 S 1 dyz Ryd( 3d) 0.01498 0.97269 18 S 1 dx2y2 Ryd( 3d) 0.00315 0.85096 19 S 1 dz2 Ryd( 3d) 0.00261 0.76624 20 H 2 s Val( 1s) 0.84608 -0.09714 21 H 2 s Ryd( 2s) 0.00027 0.67620 22 H 3 s Val( 1s) 0.84608 -0.09714 23 H 3 s Ryd( 2s) 0.00027 0.67620 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 -0.30731 9.99998 6.26532 0.04201 16.30731 H 2 0.15365 0.00000 0.84608 0.00027 0.84635 H 3 0.15365 0.00000 0.84608 0.00027 0.84635 ==================================================================== * Total * 0.00000 9.99998 7.95748 0.04254 18.00000 Natural Population --------------------------------------------------------- Core 9.99998 ( 99.9998% of 10) Valence 7.95748 ( 99.4685% of 8) Natural Minimal Basis 17.95746 ( 99.7637% of 18) Natural Rydberg Basis 0.04254 ( 0.2363% of 18) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.76)3p( 4.51)3d( 0.02)4p( 0.02) H 2 1s( 0.85) H 3 1s( 0.85) 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 17.99746 0.00254 5 2 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99998 (100.000% of 10) Valence Lewis 7.99748 ( 99.968% of 8) ================== ============================= Total Lewis 17.99746 ( 99.986% of 18) ----------------------------------------------------- Valence non-Lewis 0.00200 ( 0.011% of 18) Rydberg non-Lewis 0.00054 ( 0.003% of 18) ================== ============================= Total non-Lewis 0.00254 ( 0.014% of 18) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (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 2. (2.00000) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (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 4. (1.99999) 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 5. (1.99999) 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 6. (2.00000) LP ( 1) S 1 s( 69.74%)p 0.43( 30.24%)d 0.00( 0.02%) 0.0000 0.0000 0.8348 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5498 0.0105 0.0000 0.0000 0.0000 0.0003 -0.0158 7. (2.00000) LP ( 2) S 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 0.0000 0.0000 0.0000 8. (1.99874) BD ( 1) S 1- H 2 ( 57.70%) 0.7596* S 1 s( 15.21%)p 5.52( 83.90%)d 0.06( 0.89%) 0.0000 0.0000 0.3883 0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.6994 -0.0641 0.0000 -0.5878 0.0168 0.0000 0.0000 -0.0822 -0.0362 0.0297 ( 42.30%) 0.6504* H 2 s(100.00%) 1.0000 0.0009 9. (1.99874) BD ( 1) S 1- H 3 ( 57.70%) 0.7596* S 1 s( 15.21%)p 5.52( 83.90%)d 0.06( 0.89%) 0.0000 0.0000 0.3883 0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6994 0.0641 0.0000 -0.5878 0.0168 0.0000 0.0000 0.0822 -0.0362 0.0297 ( 42.30%) 0.6504* H 3 s(100.00%) 1.0000 0.0009 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00100) BD*( 1) S 1- H 2 ( 42.30%) 0.6504* S 1 s( 15.21%)p 5.52( 83.90%)d 0.06( 0.89%) 0.0000 0.0000 -0.3883 -0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6994 0.0641 0.0000 0.5878 -0.0168 0.0000 0.0000 0.0822 0.0362 -0.0297 ( 57.70%) -0.7596* H 2 s(100.00%) -1.0000 -0.0009 11. (0.00100) BD*( 1) S 1- H 3 ( 42.30%) 0.6504* S 1 s( 15.21%)p 5.52( 83.90%)d 0.06( 0.89%) 0.0000 0.0000 -0.3883 -0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.6994 -0.0641 0.0000 0.5878 -0.0168 0.0000 0.0000 -0.0822 0.0362 -0.0297 ( 57.70%) -0.7596* H 3 s(100.00%) -1.0000 -0.0009 12. (0.00000) RY ( 1) S 1 s( 0.00%)p 1.00( 15.49%)d 5.45( 84.51%) 13. (0.00000) RY ( 2) S 1 s( 21.74%)p 0.76( 16.55%)d 2.84( 61.71%) 14. (0.00000) RY ( 3) S 1 s( 19.12%)p 2.64( 50.48%)d 1.59( 30.39%) 15. (0.00000) RY ( 4) S 1 s( 0.00%)p 1.00( 47.93%)d 1.09( 52.07%) 16. (0.00000) RY ( 5) S 1 s( 56.11%)p 0.00( 0.11%)d 0.78( 43.78%) 17. (0.00000) RY ( 6) S 1 s( 99.72%)p 0.00( 0.00%)d 0.00( 0.28%) 18. (0.00000) RY ( 7) S 1 s( 0.00%)p 1.00( 52.13%)d 0.92( 47.87%) 19. (0.00000) RY ( 8) S 1 s( 0.00%)p 1.00( 85.86%)d 0.16( 14.14%) 20. (0.00000) RY ( 9) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY (10) S 1 s( 3.16%)p10.58( 33.47%)d20.03( 63.37%) 22. (0.00027) RY ( 1) H 2 s(100.00%) -0.0009 1.0000 23. (0.00027) RY ( 1) H 3 s(100.00%) -0.0009 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 =============================================================================== 6. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 2) S 1 -- -- 94.0 180.0 -- -- -- -- 8. BD ( 1) S 1- H 2 133.6 90.0 131.8 90.0 1.8 -- -- -- 9. BD ( 1) S 1- H 3 133.6 270.0 131.8 270.0 1.8 -- -- -- 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 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H2S) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.25363 2. CR ( 2) S 1 2.00000 -8.58080 3. CR ( 3) S 1 2.00000 -5.90421 4. CR ( 4) S 1 1.99999 -5.91489 5. CR ( 5) S 1 1.99999 -5.91181 6. LP ( 1) S 1 2.00000 -0.50980 7. LP ( 2) S 1 2.00000 -0.26154 8. BD ( 1) S 1- H 2 1.99874 -0.52914 9. BD ( 1) S 1- H 3 1.99874 -0.52914 ------ non-Lewis ---------------------------------- 10. BD*( 1) S 1- H 2 0.00100 0.21674 11. BD*( 1) S 1- H 3 0.00100 0.21674 12. RY ( 1) S 1 0.00000 0.80643 13. RY ( 2) S 1 0.00000 0.56747 14. RY ( 3) S 1 0.00000 0.47982 15. RY ( 4) S 1 0.00000 0.58277 16. RY ( 5) S 1 0.00000 0.58274 17. RY ( 6) S 1 0.00000 3.85491 18. RY ( 7) S 1 0.00000 0.54888 19. RY ( 8) S 1 0.00000 0.48270 20. RY ( 9) S 1 0.00000 0.75972 21. RY (10) S 1 0.00000 0.74400 22. RY ( 1) H 2 0.00027 0.67581 23. RY ( 1) H 3 0.00027 0.67581 ------------------------------- Total Lewis 17.99746 ( 99.9859%) Valence non-Lewis 0.00200 ( 0.0111%) Rydberg non-Lewis 0.00054 ( 0.0030%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 2 END BOND S 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 597565 words of 99986341 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00254, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00254 0.00048 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. S 2 1 1 2. H 1 0 0 3. H 1 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. S t 2.0000 1.0000 1.0000 c --- 0.8460 0.8460 i --- 0.1540 0.1540 2. H t 1.0000 0.0000 0.0000 c 0.8460 --- 0.0000 i 0.1540 --- 0.0000 3. H t 1.0000 0.0000 0.0000 c 0.8460 0.0000 --- i 0.1540 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 2.0000 1.6921 0.3079 2. H 1.0000 0.8460 0.1540 3. H 1.0000 0.8460 0.1540 $NRTSTR STR ! Wgt =100.00% LONE 1 2 END BOND S 1 2 S 1 3 END END $END Maximum scratch memory used by NBO was 763867 words Maximum scratch memory used by G09NBO was 10937 words Read Unf file /scratch/webmo-13362/100441/Gau-25804.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title H2S NAtoms= 3 NBasis= 23 NBsUse= 23 ICharg= 0 Multip= 1 NE= 18 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= -399.385435504 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\H2S1\BESSELMAN\02-Apr-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\H 2S\\0,1\S\H,1,1.349661966\H,1,1.349661966,2,92.79135529\\Version=EM64L -G09RevD.01\State=1-A1\HF=-399.3854355\RMSD=3.232e-09\Dipole=0.4064653 ,0.,0.3871302\Quadrupole=0.8963338,-1.841728,0.9453942,0.,-0.5031121,0 .\PG=C02V [C2(S1),SGV(H2)]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 0 minutes 13.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 2 09:25:09 2017.