Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1376. 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: EM64W-G09RevD.01 13-Apr-2013 23-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2Soptimised .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------- H2S optimised ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.71207 -0.35604 0. H -1.14602 0.8694 0. H 0.58793 -0.35604 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.712074 -0.356037 0.000000 2 1 0 -1.146023 0.869397 0.000000 3 1 0 0.587926 -0.356037 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.123268 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 0.083365 2 1 0 0.000000 1.061634 -0.666923 3 1 0 0.000000 -1.061634 -0.666923 --------------------------------------------------------------------- Rotational constants (GHZ): 473.4743645 222.4602384 151.3493072 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 13.2751281946 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= 29 RedAO= T EigKep= 2.90D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (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=980466. 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) = -399.382006250 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.87948 -7.94615 -5.91114 -5.90661 -5.90062 Alpha occ. eigenvalues -- -0.75452 -0.48691 -0.34153 -0.26192 Alpha virt. eigenvalues -- 0.04356 0.05625 0.28996 0.29902 0.35401 Alpha virt. eigenvalues -- 0.36562 0.69758 0.70135 0.71890 0.74488 Alpha virt. eigenvalues -- 0.75583 1.05284 1.23247 1.96544 2.07747 Alpha virt. eigenvalues -- 2.09466 2.22753 2.69386 2.92860 3.99283 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -88.87948 -7.94615 -5.91114 -5.90661 -5.90062 1 1 S 1S 0.99611 -0.27974 0.00000 -0.00283 0.00000 2 2S 0.01488 1.02186 0.00000 0.01057 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99132 4 2PY 0.00000 0.00000 0.99046 0.00000 0.00000 5 2PZ -0.00006 -0.00958 0.00000 0.99088 0.00000 6 3S -0.02425 0.07869 0.00000 -0.00074 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02887 8 3PY 0.00000 0.00000 0.03208 0.00000 0.00000 9 3PZ -0.00003 -0.00141 0.00000 0.03026 0.00000 10 4S 0.00335 -0.01893 0.00000 0.00187 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00789 12 4PY 0.00000 0.00000 -0.00980 0.00000 0.00000 13 4PZ -0.00026 0.00243 0.00000 -0.00901 0.00000 14 5XX 0.00851 -0.01829 0.00000 0.00069 0.00000 15 5YY 0.00865 -0.01715 0.00000 -0.00014 0.00000 16 5ZZ 0.00859 -0.01770 0.00000 -0.00120 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00084 19 5YZ 0.00000 0.00000 -0.00242 0.00000 0.00000 20 2 H 1S 0.00014 -0.00147 -0.00248 0.00134 0.00000 21 2S -0.00046 0.00352 0.00218 -0.00168 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00048 23 3PY 0.00014 0.00008 0.00069 -0.00055 0.00000 24 3PZ -0.00009 -0.00016 -0.00075 -0.00016 0.00000 25 3 H 1S 0.00014 -0.00147 0.00248 0.00134 0.00000 26 2S -0.00046 0.00352 -0.00218 -0.00168 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00048 28 3PY -0.00014 -0.00008 0.00069 0.00055 0.00000 29 3PZ -0.00009 -0.00016 0.00075 -0.00016 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V Eigenvalues -- -0.75452 -0.48691 -0.34153 -0.26192 0.04356 1 1 S 1S 0.07230 0.00000 0.03058 0.00000 0.03573 2 2S -0.32893 0.00000 -0.14071 0.00000 -0.15534 3 2PX 0.00000 0.00000 0.00000 -0.26469 0.00000 4 2PY 0.00000 -0.20865 0.00000 0.00000 0.00000 5 2PZ 0.05183 0.00000 -0.22758 0.00000 0.12551 6 3S 0.67862 0.00000 0.31626 0.00000 0.43300 7 3PX 0.00000 0.00000 0.00000 0.69387 0.00000 8 3PY 0.00000 0.51552 0.00000 0.00000 0.00000 9 3PZ -0.12268 0.00000 0.58012 0.00000 -0.37263 10 4S 0.20486 0.00000 0.31263 0.00000 1.26036 11 4PX 0.00000 0.00000 0.00000 0.43261 0.00000 12 4PY 0.00000 0.07746 0.00000 0.00000 0.00000 13 4PZ -0.00769 0.00000 0.24561 0.00000 -0.90005 14 5XX -0.03283 0.00000 0.02813 0.00000 0.07746 15 5YY 0.01735 0.00000 -0.01622 0.00000 -0.10769 16 5ZZ -0.00319 0.00000 -0.02680 0.00000 0.02722 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.02600 0.00000 19 5YZ 0.00000 -0.07739 0.00000 0.00000 0.00000 20 2 H 1S 0.15201 0.25101 -0.15344 0.00000 -0.15992 21 2S 0.06123 0.21584 -0.17531 0.00000 -1.23741 22 3PX 0.00000 0.00000 0.00000 0.01681 0.00000 23 3PY -0.01219 -0.00874 0.01012 0.00000 -0.01515 24 3PZ 0.00822 0.01028 0.00401 0.00000 -0.00883 25 3 H 1S 0.15201 -0.25101 -0.15344 0.00000 -0.15992 26 2S 0.06123 -0.21584 -0.17531 0.00000 -1.23741 27 3PX 0.00000 0.00000 0.00000 0.01681 0.00000 28 3PY 0.01219 -0.00874 -0.01012 0.00000 0.01515 29 3PZ 0.00822 -0.01028 0.00401 0.00000 -0.00883 11 12 13 14 15 (B2)--V (A1)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.05625 0.28996 0.29902 0.35401 0.36562 1 1 S 1S 0.00000 -0.04872 0.00000 -0.03620 0.00000 2 2S 0.00000 0.01657 0.00000 0.05127 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.29502 4 2PY -0.16152 0.00000 0.24878 0.00000 0.00000 5 2PZ 0.00000 -0.09961 0.00000 0.25555 0.00000 6 3S 0.00000 -1.22605 0.00000 -0.79607 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.18540 8 3PY 0.46361 0.00000 -1.02142 0.00000 0.00000 9 3PZ 0.00000 0.43598 0.00000 -1.02297 0.00000 10 4S 0.00000 2.33814 0.00000 1.12634 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 1.23884 12 4PY 1.26131 0.00000 1.23285 0.00000 0.00000 13 4PZ 0.00000 -1.07297 0.00000 0.94204 0.00000 14 5XX 0.00000 0.10817 0.00000 -0.01606 0.00000 15 5YY 0.00000 -0.23893 0.00000 -0.06934 0.00000 16 5ZZ 0.00000 -0.03726 0.00000 0.00449 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.02783 19 5YZ 0.14882 0.00000 0.14173 0.00000 0.00000 20 2 H 1S -0.16384 -0.20772 -0.15311 0.00942 0.00000 21 2S -1.14577 -0.58650 0.05094 -0.19738 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00741 23 3PY 0.00410 0.01428 0.02956 -0.01307 0.00000 24 3PZ 0.01638 -0.03195 -0.01500 -0.00183 0.00000 25 3 H 1S 0.16384 -0.20772 0.15311 0.00942 0.00000 26 2S 1.14577 -0.58650 -0.05094 -0.19738 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00741 28 3PY 0.00410 -0.01428 0.02956 0.01307 0.00000 29 3PZ -0.01638 -0.03195 0.01500 -0.00183 0.00000 16 17 18 19 20 (B2)--V (A1)--V (A2)--V (A1)--V (B1)--V Eigenvalues -- 0.69758 0.70135 0.71890 0.74488 0.75583 1 1 S 1S 0.00000 -0.02612 0.00000 -0.02372 0.00000 2 2S 0.00000 0.02734 0.00000 0.03551 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.02039 4 2PY 0.15157 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.05444 0.00000 -0.08714 0.00000 6 3S 0.00000 -0.63560 0.00000 -0.55203 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.06854 8 3PY -0.57149 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.21389 0.00000 0.31650 0.00000 10 4S 0.00000 1.95988 0.00000 1.68902 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00602 12 4PY 1.50514 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.88285 0.00000 -0.77196 0.00000 14 5XX 0.00000 -0.03323 0.00000 -0.66851 0.00000 15 5YY 0.00000 0.68667 0.00000 -0.00497 0.00000 16 5ZZ 0.00000 -0.66847 0.00000 0.68459 0.00000 17 5XY 0.00000 0.00000 0.94924 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.97362 19 5YZ -0.62086 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.53635 0.39490 0.00000 0.46341 0.00000 21 2S -1.49977 -1.28614 0.00000 -1.18820 0.00000 22 3PX 0.00000 0.00000 0.11805 0.00000 -0.08393 23 3PY -0.01363 0.05388 0.00000 -0.02998 0.00000 24 3PZ -0.01892 0.07696 0.00000 -0.05353 0.00000 25 3 H 1S -0.53635 0.39490 0.00000 0.46341 0.00000 26 2S 1.49977 -1.28614 0.00000 -1.18820 0.00000 27 3PX 0.00000 0.00000 -0.11805 0.00000 -0.08393 28 3PY -0.01363 -0.05388 0.00000 0.02998 0.00000 29 3PZ 0.01892 0.07696 0.00000 -0.05353 0.00000 21 22 23 24 25 (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 1.05284 1.23247 1.96544 2.07747 2.09466 1 1 S 1S -0.00910 0.00000 0.00000 0.00000 0.00000 2 2S 0.06708 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.03797 4 2PY 0.00000 0.07687 0.01494 0.00000 0.00000 5 2PZ -0.05972 0.00000 0.00000 0.00000 0.00000 6 3S -0.07747 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.10730 8 3PY 0.00000 -0.22636 -0.03011 0.00000 0.00000 9 3PZ 0.18403 0.00000 0.00000 0.00000 0.00000 10 4S 0.10198 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.15315 12 4PY 0.00000 0.13705 -0.24567 0.00000 0.00000 13 4PZ -0.01446 0.00000 0.00000 0.00000 0.00000 14 5XX 0.78487 0.00000 0.00000 0.00000 0.00000 15 5YY -0.63029 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.04161 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.38975 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.27854 19 5YZ 0.00000 0.77946 -0.15229 0.00000 0.00000 20 2 H 1S 0.72306 0.82723 -0.04071 0.00000 0.00000 21 2S -0.46291 -0.64890 0.16252 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.71597 0.72759 23 3PY 0.02827 0.11542 0.42330 0.00000 0.00000 24 3PZ -0.06435 -0.03172 0.57810 0.00000 0.00000 25 3 H 1S 0.72306 -0.82723 0.04071 0.00000 0.00000 26 2S -0.46291 0.64890 -0.16252 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 -0.71597 0.72759 28 3PY -0.02827 0.11542 0.42330 0.00000 0.00000 29 3PZ -0.06435 0.03172 -0.57810 0.00000 0.00000 26 27 28 29 (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.22753 2.69386 2.92860 3.99283 1 1 S 1S -0.00441 0.03967 0.00000 0.16606 2 2S 0.00379 -0.18009 0.00000 -0.75963 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.18545 0.00000 5 2PZ 0.02097 0.11501 0.00000 -0.03832 6 3S -0.12555 0.87660 0.00000 6.39356 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.87685 0.00000 9 3PZ -0.04024 -0.54865 0.00000 0.18420 10 4S 0.33031 0.64950 0.00000 -0.29618 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.15127 0.00000 13 4PZ -0.28401 -0.19214 0.00000 -0.03249 14 5XX -0.00582 -0.61484 0.00000 -2.64883 15 5YY -0.36319 0.24264 0.00000 -2.91111 16 5ZZ 0.38276 -0.15325 0.00000 -2.77948 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.79899 0.00000 20 2 H 1S 0.03524 -0.14850 -0.30854 0.12224 21 2S -0.20383 -0.55298 -0.39133 0.00808 22 3PX 0.00000 0.00000 0.00000 0.00000 23 3PY 0.39092 0.73369 0.74807 -0.22279 24 3PZ 0.62536 -0.45727 -0.55561 0.15721 25 3 H 1S 0.03524 -0.14850 0.30854 0.12224 26 2S -0.20383 -0.55298 0.39133 0.00808 27 3PX 0.00000 0.00000 0.00000 0.00000 28 3PY -0.39092 -0.73369 0.74807 0.22279 29 3PZ 0.62536 -0.45727 0.55561 0.15721 Density Matrix: 1 2 3 4 5 1 1 S 1S 2.15332 2 2S -0.59828 2.34504 3 2PX 0.00000 0.00000 2.10556 4 2PY 0.00000 0.00000 0.00000 2.04907 5 2PZ -0.00680 0.03131 0.00000 0.00000 2.07284 6 3S 0.02514 -0.37535 0.00000 0.00000 -0.07657 7 3PX 0.00000 0.00000 -0.31008 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.15157 0.00000 9 3PZ 0.01830 -0.08480 0.00000 0.00000 -0.21677 10 4S 0.06600 -0.26130 0.00000 0.00000 -0.11699 11 4PX 0.00000 0.00000 -0.24466 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.05174 0.00000 13 4PZ 0.01209 -0.05929 0.00000 0.00000 -0.13050 14 5XX 0.02416 -0.02343 0.00000 0.00000 -0.01450 15 5YY 0.02835 -0.04164 0.00000 0.00000 0.00923 16 5ZZ 0.02492 -0.02630 0.00000 0.00000 0.00982 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01209 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.02749 0.00000 20 2 H 1S 0.01368 -0.05978 0.00000 -0.10966 0.08828 21 2S -0.00474 0.01620 0.00000 -0.08575 0.08275 22 3PX 0.00000 0.00000 -0.00985 0.00000 0.00000 23 3PY -0.00090 0.00534 0.00000 0.00502 -0.00697 24 3PZ 0.00134 -0.00687 0.00000 -0.00578 -0.00128 25 3 H 1S 0.01368 -0.05978 0.00000 0.10966 0.08828 26 2S -0.00474 0.01620 0.00000 0.08575 0.08275 27 3PX 0.00000 0.00000 -0.00985 0.00000 0.00000 28 3PY 0.00090 -0.00534 0.00000 0.00502 0.00697 29 3PZ 0.00134 -0.00687 0.00000 0.00578 -0.00128 6 7 8 9 10 6 3S 1.13465 7 3PX 0.00000 0.96458 8 3PY 0.00000 0.00000 0.53358 9 3PZ 0.20016 0.00000 0.00000 0.70501 10 4S 0.47265 0.00000 0.00000 0.31263 0.28016 11 4PX 0.00000 0.59990 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.07923 0.00000 0.00000 13 4PZ 0.14532 0.00000 0.00000 0.28630 0.15029 14 5XX -0.03005 0.00000 0.00000 0.04079 0.00489 15 5YY 0.01017 0.00000 0.00000 -0.02303 -0.00232 16 5ZZ -0.02448 0.00000 0.00000 -0.03034 -0.01734 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.03612 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.07995 0.00000 0.00000 20 2 H 1S 0.10902 0.00000 0.25864 -0.21523 -0.03360 21 2S -0.02721 0.00000 0.22267 -0.21854 -0.08467 22 3PX 0.00000 0.02330 0.00000 0.00000 0.00000 23 3PY -0.01014 0.00000 -0.00897 0.01470 0.00133 24 3PZ 0.01366 0.00000 0.01055 0.00262 0.00588 25 3 H 1S 0.10902 0.00000 -0.25864 -0.21523 -0.03360 26 2S -0.02721 0.00000 -0.22267 -0.21854 -0.08467 27 3PX 0.00000 0.02330 0.00000 0.00000 0.00000 28 3PY 0.01014 0.00000 -0.00897 -0.01470 -0.00133 29 3PZ 0.01366 0.00000 -0.01055 0.00262 0.00588 11 12 13 14 15 11 4PX 0.37443 12 4PY 0.00000 0.01219 13 4PZ 0.00000 0.00000 0.12094 14 5XX 0.00000 0.00000 0.01422 0.00455 15 5YY 0.00000 0.00000 -0.00832 -0.00128 0.00187 16 5ZZ 0.00000 0.00000 -0.01319 -0.00051 0.00151 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.02248 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01194 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.03893 -0.07774 -0.01856 0.01030 21 2S 0.00000 0.03339 -0.08701 -0.01402 0.00768 22 3PX 0.01455 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00137 0.00517 0.00137 -0.00075 24 3PZ 0.00000 0.00161 0.00184 -0.00031 0.00016 25 3 H 1S 0.00000 -0.03893 -0.07774 -0.01856 0.01030 26 2S 0.00000 -0.03339 -0.08701 -0.01402 0.00768 27 3PX 0.01455 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00137 -0.00517 -0.00137 0.00075 29 3PZ 0.00000 -0.00161 0.00184 -0.00031 0.00016 16 17 18 19 20 16 5ZZ 0.00223 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00135 19 5YZ 0.00000 0.00000 0.00000 0.01199 20 2 H 1S 0.00731 0.00000 0.00000 -0.03884 0.21933 21 2S 0.00888 0.00000 0.00000 -0.03342 0.18074 22 3PX 0.00000 0.00000 -0.00087 0.00000 0.00000 23 3PY -0.00046 0.00000 0.00000 0.00135 -0.01121 24 3PZ -0.00026 0.00000 0.00000 -0.00159 0.00643 25 3 H 1S 0.00731 0.00000 0.00000 0.03884 -0.03272 26 2S 0.00888 0.00000 0.00000 0.03342 -0.03595 27 3PX 0.00000 0.00000 -0.00087 0.00000 0.00000 28 3PY 0.00046 0.00000 0.00000 0.00135 0.00242 29 3PZ -0.00026 0.00000 0.00000 0.00159 -0.00390 21 22 23 24 25 21 2S 0.16217 22 3PX 0.00000 0.00057 23 3PY -0.00881 0.00000 0.00066 24 3PZ 0.00404 0.00000 -0.00030 0.00038 25 3 H 1S -0.03595 0.00000 -0.00242 -0.00390 0.21933 26 2S -0.02418 0.00000 -0.00127 -0.00483 0.18074 27 3PX 0.00000 0.00057 0.00000 0.00000 0.00000 28 3PY 0.00127 0.00000 -0.00035 -0.00006 0.01121 29 3PZ -0.00483 0.00000 0.00006 -0.00005 0.00643 26 27 28 29 26 2S 0.16217 27 3PX 0.00000 0.00057 28 3PY 0.00881 0.00000 0.00066 29 3PZ 0.00404 0.00000 0.00030 0.00038 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15332 2 2S -0.15719 2.34504 3 2PX 0.00000 0.00000 2.10556 4 2PY 0.00000 0.00000 0.00000 2.04907 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.07284 6 3S 0.00026 -0.12117 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09628 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04706 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06731 10 4S 0.00213 -0.06509 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01704 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00360 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00909 14 5XX 0.00006 -0.00366 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00651 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00411 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 0.00003 -0.00153 0.00000 -0.00241 -0.00137 21 2S -0.00007 0.00200 0.00000 -0.00275 -0.00188 22 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 23 3PY 0.00000 -0.00013 0.00000 -0.00013 -0.00015 24 3PZ 0.00000 -0.00012 0.00000 -0.00012 0.00001 25 3 H 1S 0.00003 -0.00153 0.00000 -0.00241 -0.00137 26 2S -0.00007 0.00200 0.00000 -0.00275 -0.00188 27 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 28 3PY 0.00000 -0.00013 0.00000 -0.00013 -0.00015 29 3PZ 0.00000 -0.00012 0.00000 -0.00012 0.00001 6 7 8 9 10 6 3S 1.13465 7 3PX 0.00000 0.96458 8 3PY 0.00000 0.00000 0.53358 9 3PZ 0.00000 0.00000 0.00000 0.70501 10 4S 0.39150 0.00000 0.00000 0.00000 0.28016 11 4PX 0.00000 0.38003 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.05019 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.18137 0.00000 14 5XX -0.02193 0.00000 0.00000 0.00000 0.00292 15 5YY 0.00742 0.00000 0.00000 0.00000 -0.00139 16 5ZZ -0.01787 0.00000 0.00000 0.00000 -0.01035 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 0.02477 0.00000 0.07744 0.04555 -0.01026 21 2S -0.01297 0.00000 0.06911 0.04793 -0.05516 22 3PX 0.00000 0.00278 0.00000 0.00000 0.00000 23 3PY 0.00174 0.00000 0.00143 0.00289 -0.00013 24 3PZ 0.00165 0.00000 0.00208 -0.00005 0.00040 25 3 H 1S 0.02477 0.00000 0.07744 0.04555 -0.01026 26 2S -0.01297 0.00000 0.06911 0.04793 -0.05516 27 3PX 0.00000 0.00278 0.00000 0.00000 0.00000 28 3PY 0.00174 0.00000 0.00143 0.00289 -0.00013 29 3PZ 0.00165 0.00000 0.00208 -0.00005 0.00040 11 12 13 14 15 11 4PX 0.37443 12 4PY 0.00000 0.01219 13 4PZ 0.00000 0.00000 0.12094 14 5XX 0.00000 0.00000 0.00000 0.00455 15 5YY 0.00000 0.00000 0.00000 -0.00043 0.00187 16 5ZZ 0.00000 0.00000 0.00000 -0.00017 0.00050 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 0.01399 0.01975 -0.00128 0.00278 21 2S 0.00000 0.01730 0.03187 -0.00424 0.00292 22 3PX 0.00205 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00003 0.00044 -0.00007 0.00013 24 3PZ 0.00000 0.00014 0.00015 -0.00001 0.00004 25 3 H 1S 0.00000 0.01399 0.01975 -0.00128 0.00278 26 2S 0.00000 0.01730 0.03187 -0.00424 0.00292 27 3PX 0.00205 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00003 0.00044 -0.00007 0.00013 29 3PZ 0.00000 0.00014 0.00015 -0.00001 0.00004 16 17 18 19 20 16 5ZZ 0.00223 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00135 19 5YZ 0.00000 0.00000 0.00000 0.01199 20 2 H 1S 0.00124 0.00000 0.00000 0.00953 0.21933 21 2S 0.00303 0.00000 0.00000 0.00319 0.11898 22 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 23 3PY 0.00009 0.00000 0.00000 0.00035 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00016 0.00000 25 3 H 1S 0.00124 0.00000 0.00000 0.00953 -0.00013 26 2S 0.00303 0.00000 0.00000 0.00319 -0.00287 27 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 28 3PY 0.00009 0.00000 0.00000 0.00035 0.00001 29 3PZ 0.00000 0.00000 0.00000 0.00016 0.00000 21 22 23 24 25 21 2S 0.16217 22 3PX 0.00000 0.00057 23 3PY 0.00000 0.00000 0.00066 24 3PZ 0.00000 0.00000 0.00000 0.00038 25 3 H 1S -0.00287 0.00000 0.00001 0.00000 0.21933 26 2S -0.00660 0.00000 0.00008 0.00000 0.11898 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 2S 0.16217 27 3PX 0.00000 0.00057 28 3PY 0.00000 0.00000 0.00066 29 3PZ 0.00000 0.00000 0.00000 0.00038 Gross orbital populations: 1 1 1 S 1S 1.99862 2 2S 1.98776 3 2PX 1.99215 4 2PY 1.98757 5 2PZ 1.98968 6 3S 1.40323 7 3PX 1.25388 8 3PY 0.83682 9 3PZ 1.01171 10 4S 0.46960 11 4PX 0.74153 12 4PY 0.12160 13 4PZ 0.39763 14 5XX -0.02987 15 5YY 0.01328 16 5ZZ -0.02099 17 5XY 0.00000 18 5XZ 0.00155 19 5YZ 0.03844 20 2 H 1S 0.51352 21 2S 0.37205 22 3PX 0.00545 23 3PY 0.00718 24 3PZ 0.00471 25 3 H 1S 0.51352 26 2S 0.37205 27 3PX 0.00545 28 3PY 0.00718 29 3PZ 0.00471 Condensed to atoms (all electrons): 1 2 3 1 S 15.605941 0.294130 0.294130 2 H 0.294130 0.621062 -0.012291 3 H 0.294130 -0.012291 0.621062 Mulliken charges: 1 1 S -0.194200 2 H 0.097100 3 H 0.097100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 42.7858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5234 Tot= 1.5234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4049 YY= -11.3725 ZZ= -14.1370 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4334 YY= 2.5989 ZZ= -0.1655 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7922 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7060 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2891 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7086 YYYY= -20.8832 ZZZZ= -22.5281 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7843 XXZZ= -7.6274 YYZZ= -6.7380 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.327512819461D+01 E-N=-9.755771690958D+02 KE= 3.981898804028D+02 Symmetry A1 KE= 3.218758812010D+02 Symmetry A2 KE= 2.198841267662D-34 Symmetry B1 KE= 3.853548257371D+01 Symmetry B2 KE= 3.777851662812D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -88.879483 120.978317 2 (A1)--O -7.946146 18.498088 3 (B2)--O -5.911142 17.500544 4 (A1)--O -5.906606 17.514697 5 (B1)--O -5.900615 17.526149 6 (A1)--O -0.754518 2.173999 7 (B2)--O -0.486908 1.388714 8 (A1)--O -0.341528 1.772840 9 (B1)--O -0.261919 1.741592 10 (A1)--V 0.043556 1.360207 11 (B2)--V 0.056253 1.131894 12 (A1)--V 0.289960 1.420355 13 (B2)--V 0.299024 1.810037 14 (A1)--V 0.354009 2.163983 15 (B1)--V 0.365618 2.251751 16 (B2)--V 0.697583 2.119123 17 (A1)--V 0.701347 2.139750 18 (A2)--V 0.718903 2.186646 19 (A1)--V 0.744878 2.281220 20 (B1)--V 0.755828 2.235630 21 (A1)--V 1.052841 2.681033 22 (B2)--V 1.232472 2.900944 23 (B2)--V 1.965435 2.848639 24 (A2)--V 2.077466 3.016415 25 (B1)--V 2.094659 3.018709 26 (A1)--V 2.227527 3.194657 27 (A1)--V 2.693861 4.446065 28 (B2)--V 2.928600 4.636313 29 (A1)--V 3.992829 12.787867 Total kinetic energy from orbitals= 3.981898804028D+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 Analyzing the SCF density Job title: H2S optimised Storage needed: 2759 in NPA, 3479 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.01651 2 S 1 S Cor( 2S) 1.99948 -8.60931 3 S 1 S Val( 3S) 1.69371 -0.71015 4 S 1 S Ryd( 4S) 0.00590 0.37062 5 S 1 S Ryd( 5S) 0.00000 3.93703 6 S 1 px Cor( 2p) 1.99999 -5.89596 7 S 1 px Val( 3p) 1.99030 -0.26240 8 S 1 px Ryd( 4p) 0.00689 0.36383 9 S 1 py Cor( 2p) 1.99990 -5.90400 10 S 1 py Val( 3p) 1.08292 -0.17693 11 S 1 py Ryd( 4p) 0.01267 0.34879 12 S 1 pz Cor( 2p) 1.99995 -5.90099 13 S 1 pz Val( 3p) 1.51702 -0.22833 14 S 1 pz Ryd( 4p) 0.00137 0.35384 15 S 1 dxy Ryd( 3d) 0.00000 0.82093 16 S 1 dxz Ryd( 3d) 0.00155 0.80599 17 S 1 dyz Ryd( 3d) 0.01034 1.27101 18 S 1 dx2y2 Ryd( 3d) 0.00310 1.04427 19 S 1 dz2 Ryd( 3d) 0.00110 0.82353 20 H 2 S Val( 1S) 0.83390 -0.09406 21 H 2 S Ryd( 2S) 0.00030 0.64519 22 H 2 px Ryd( 2p) 0.00064 2.00877 23 H 2 py Ryd( 2p) 0.00136 2.44310 24 H 2 pz Ryd( 2p) 0.00069 2.23125 25 H 3 S Val( 1S) 0.83390 -0.09406 26 H 3 S Ryd( 2S) 0.00030 0.64519 27 H 3 px Ryd( 2p) 0.00064 2.00877 28 H 3 py Ryd( 2p) 0.00136 2.44310 29 H 3 pz Ryd( 2p) 0.00069 2.23125 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -0.32621 9.99933 6.28396 0.04292 16.32621 H 2 0.16310 0.00000 0.83390 0.00300 0.83690 H 3 0.16310 0.00000 0.83390 0.00300 0.83690 ======================================================================= * Total * 0.00000 9.99933 7.95175 0.04892 18.00000 Natural Population -------------------------------------------------------- Core 9.99933 ( 99.9933% of 10) Valence 7.95175 ( 99.3969% of 8) Natural Minimal Basis 17.95108 ( 99.7282% of 18) Natural Rydberg Basis 0.04892 ( 0.2718% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.69)3p( 4.59)4S( 0.01)3d( 0.02)4p( 0.02) H 2 1S( 0.83) H 3 1S( 0.83) 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 17.99409 0.00591 5 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99933 ( 99.993% of 10) Valence Lewis 7.99476 ( 99.935% of 8) ================== ============================ Total Lewis 17.99409 ( 99.967% of 18) ----------------------------------------------------- Valence non-Lewis 0.00349 ( 0.019% of 18) Rydberg non-Lewis 0.00241 ( 0.013% of 18) ================== ============================ Total non-Lewis 0.00591 ( 0.033% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99817) BD ( 1) S 1 - H 2 ( 58.23%) 0.7631* S 1 s( 19.62%)p 4.07( 79.77%)d 0.03( 0.61%) 0.0000 0.0000 0.4410 -0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.6997 -0.0757 0.0000 -0.5496 0.0169 0.0000 0.0000 -0.0684 -0.0353 0.0140 ( 41.77%) 0.6463* H 2 s( 99.79%)p 0.00( 0.21%) 0.9989 0.0002 0.0000 -0.0398 0.0236 2. (1.99817) BD ( 1) S 1 - H 3 ( 58.23%) 0.7631* S 1 s( 19.62%)p 4.07( 79.77%)d 0.03( 0.61%) 0.0000 0.0000 -0.4410 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.6997 -0.0757 0.0000 0.5496 -0.0169 0.0000 0.0000 -0.0684 0.0353 -0.0140 ( 41.77%) 0.6463* H 3 s( 99.79%)p 0.00( 0.21%) -0.9989 -0.0002 0.0000 -0.0398 -0.0236 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. (1.99948) 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 5. (1.99999) 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. (1.99990) 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. (1.99971) LP ( 1) S 1 s( 61.00%)p 0.64( 38.97%)d 0.00( 0.03%) 0.0000 0.0000 0.7805 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6240 0.0182 0.0000 0.0000 0.0000 0.0037 -0.0176 9. (1.99872) LP ( 2) S 1 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 0.9979 0.0587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 0.0000 0.0000 0.0000 10. (0.00003) RY*( 1) S 1 s( 0.22%)p99.99( 40.75%)d99.99( 59.04%) 11. (0.00000) RY*( 2) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 3) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00001) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5) S 1 s( 0.00%)p 1.00( 58.92%)d 0.70( 41.08%) 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( 0.08%)d99.99( 99.92%) 17. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 18. (0.00000) RY*( 9) S 1 s( 99.54%)p 0.00( 0.42%)d 0.00( 0.04%) 19. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 20. (0.00064) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00031) RY*( 2) H 2 s( 95.05%)p 0.05( 4.95%) -0.0089 0.9749 0.0000 -0.1004 0.1985 22. (0.00021) RY*( 3) H 2 s( 2.88%)p33.73( 97.12%) 0.0127 0.1692 0.0000 -0.2454 -0.9545 23. (0.00002) RY*( 4) H 2 s( 2.28%)p42.80( 97.72%) 24. (0.00064) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00031) RY*( 2) H 3 s( 95.05%)p 0.05( 4.95%) -0.0089 0.9749 0.0000 0.1004 0.1985 26. (0.00021) RY*( 3) H 3 s( 2.88%)p33.73( 97.12%) 0.0127 0.1692 0.0000 0.2454 -0.9545 27. (0.00002) RY*( 4) H 3 s( 2.28%)p42.80( 97.72%) 28. (0.00175) BD*( 1) S 1 - H 2 ( 41.77%) 0.6463* S 1 s( 19.62%)p 4.07( 79.77%)d 0.03( 0.61%) 0.0000 0.0000 -0.4410 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6997 0.0757 0.0000 0.5496 -0.0169 0.0000 0.0000 0.0684 0.0353 -0.0140 ( 58.23%) -0.7631* H 2 s( 99.79%)p 0.00( 0.21%) -0.9989 -0.0002 0.0000 0.0398 -0.0236 29. (0.00175) BD*( 1) S 1 - H 3 ( 41.77%) 0.6463* S 1 s( 19.62%)p 4.07( 79.77%)d 0.03( 0.61%) 0.0000 0.0000 0.4410 -0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6997 0.0757 0.0000 -0.5496 0.0169 0.0000 0.0000 0.0684 -0.0353 0.0140 ( 58.23%) -0.7631* H 3 s( 99.79%)p 0.00( 0.21%) 0.9989 0.0002 0.0000 0.0398 0.0236 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 2 125.2 90.0 130.5 90.0 5.2 -- -- -- 2. BD ( 1) S 1 - H 3 125.2 270.0 130.5 270.0 5.2 -- -- -- 8. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 2) S 1 -- -- 90.0 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 / 29. BD*( 1) S 1 - H 3 0.96 0.89 0.026 2. BD ( 1) S 1 - H 3 / 28. BD*( 1) S 1 - H 2 0.96 0.89 0.026 4. CR ( 2) S 1 / 21. RY*( 2) H 2 1.32 9.34 0.099 4. CR ( 2) S 1 / 25. RY*( 2) H 3 1.32 9.34 0.099 9. LP ( 2) S 1 / 20. RY*( 1) H 2 0.93 2.27 0.041 9. LP ( 2) S 1 / 24. RY*( 1) H 3 0.93 2.27 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2S) 1. BD ( 1) S 1 - H 2 1.99817 -0.60705 29(g) 2. BD ( 1) S 1 - H 3 1.99817 -0.60705 28(g) 3. CR ( 1) S 1 2.00000 -88.01651 4. CR ( 2) S 1 1.99948 -8.60927 21(v),25(v) 5. CR ( 3) S 1 1.99999 -5.89595 6. CR ( 4) S 1 1.99990 -5.90400 7. CR ( 5) S 1 1.99995 -5.90099 8. LP ( 1) S 1 1.99971 -0.57654 9. LP ( 2) S 1 1.99872 -0.26510 20(v),24(v) 10. RY*( 1) S 1 0.00003 0.73569 11. RY*( 2) S 1 0.00000 3.93659 12. RY*( 3) S 1 0.00000 0.36602 13. RY*( 4) S 1 0.00001 0.32951 14. RY*( 5) S 1 0.00000 0.65313 15. RY*( 6) S 1 0.00000 0.82093 16. RY*( 7) S 1 0.00000 0.80649 17. RY*( 8) S 1 0.00000 1.24363 18. RY*( 9) S 1 0.00000 0.36755 19. RY*( 10) S 1 0.00000 0.82074 20. RY*( 1) H 2 0.00064 2.00877 21. RY*( 2) H 2 0.00031 0.72609 22. RY*( 3) H 2 0.00021 2.06804 23. RY*( 4) H 2 0.00002 2.52028 24. RY*( 1) H 3 0.00064 2.00877 25. RY*( 2) H 3 0.00031 0.72609 26. RY*( 3) H 3 0.00021 2.06804 27. RY*( 4) H 3 0.00002 2.52028 28. BD*( 1) S 1 - H 2 0.00175 0.27979 29. BD*( 1) S 1 - H 3 0.00175 0.27979 ------------------------------- Total Lewis 17.99409 ( 99.9672%) Valence non-Lewis 0.00349 ( 0.0194%) Rydberg non-Lewis 0.00241 ( 0.0134%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.036283948 -0.051340599 0.000000000 2 1 0.010487420 0.031080003 0.000000000 3 1 0.025796528 0.020260596 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.051340599 RMS 0.026043313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049773070 RMS 0.035629015 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.29899 R2 0.00000 0.29899 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.29899 0.29899 RFO step: Lambda=-1.81065725D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.12990331 RMS(Int)= 0.05108592 Iteration 2 RMS(Cart)= 0.07506072 RMS(Int)= 0.00199564 Iteration 3 RMS(Cart)= 0.00154037 RMS(Int)= 0.00000017 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.40D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 0.02580 0.00000 0.08076 0.08076 2.53740 R2 2.45664 0.02580 0.00000 0.08076 0.08076 2.53740 A1 1.91114 -0.04977 0.00000 -0.27741 -0.27741 1.63372 Item Value Threshold Converged? Maximum Force 0.049773 0.000450 NO RMS Force 0.035629 0.000300 NO Maximum Displacement 0.189124 0.001800 NO RMS Displacement 0.197314 0.001200 NO Predicted change in Energy=-9.867596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.777034 -0.447952 0.000000 2 1 0 -1.045943 0.867579 0.000000 3 1 0 0.552805 -0.262304 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.342734 0.000000 3 H 1.342734 1.957710 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 0.102124 2 1 0 0.000000 0.978855 -0.816994 3 1 0 0.000000 -0.978855 -0.816994 --------------------------------------------------------------------- Rotational constants (GHZ): 315.5084924 261.6767698 143.0411491 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8816400184 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= 29 RedAO= T EigKep= 2.89D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2Soptimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=980466. 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) = -399.391578682 A.U. after 10 cycles NFock= 10 Conv=0.57D-09 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002837935 -0.004015584 0.000000000 2 1 0.000594312 0.002590601 0.000000000 3 1 0.002243622 0.001424984 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015584 RMS 0.002063105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002793910 RMS 0.002550161 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.57D-03 DEPred=-9.87D-03 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.29555 R2 -0.00345 0.29555 A1 0.00076 0.00076 0.16979 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16978 0.29211 0.29899 RFO step: Lambda=-5.61233880D-06 EMin= 1.69783011D-01 Quartic linear search produced a step of 0.06929. Iteration 1 RMS(Cart)= 0.01195402 RMS(Int)= 0.00007530 Iteration 2 RMS(Cart)= 0.00009937 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.95D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53740 0.00242 0.00560 0.00273 0.00832 2.54572 R2 2.53740 0.00242 0.00560 0.00273 0.00832 2.54572 A1 1.63372 -0.00279 -0.01922 0.00271 -0.01651 1.61721 Item Value Threshold Converged? Maximum Force 0.002794 0.000450 NO RMS Force 0.002550 0.000300 NO Maximum Displacement 0.011409 0.001800 NO RMS Displacement 0.012017 0.001200 NO Predicted change in Energy=-4.322959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.781300 -0.453990 0.000000 2 1 0 -1.040188 0.868038 0.000000 3 1 0 0.551316 -0.256726 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.347138 0.000000 3 H 1.347138 1.948840 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 0.103356 2 1 0 0.000000 0.974420 -0.826851 3 1 0 0.000000 -0.974420 -0.826851 --------------------------------------------------------------------- Rotational constants (GHZ): 308.0307677 264.0642893 142.1790396 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8416474282 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= 29 RedAO= T EigKep= 2.89D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2Soptimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=980466. 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. SCF Done: E(RB3LYP) = -399.391623934 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000222243 -0.000314467 0.000000000 2 1 -0.000070628 0.000285681 0.000000000 3 1 0.000292871 0.000028786 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314467 RMS 0.000188999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293929 RMS 0.000240925 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.53D-05 DEPred=-4.32D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 8.4853D-01 6.0823D-02 Trust test= 1.05D+00 RLast= 2.03D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.28299 R2 -0.01600 0.28299 A1 0.00585 0.00585 0.17735 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17659 0.26775 0.29899 RFO step: Lambda=-4.25874669D-07 EMin= 1.76592967D-01 Quartic linear search produced a step of 0.05254. Iteration 1 RMS(Cart)= 0.00080096 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.16D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54572 0.00029 0.00044 0.00066 0.00110 2.54682 R2 2.54572 0.00029 0.00044 0.00066 0.00110 2.54682 A1 1.61721 0.00004 -0.00087 0.00100 0.00013 1.61734 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000241 0.000300 YES Maximum Displacement 0.000865 0.001800 YES RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-3.251765D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3471 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.3471 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 92.6596 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.781300 -0.453990 0.000000 2 1 0 -1.040188 0.868038 0.000000 3 1 0 0.551316 -0.256726 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.347138 0.000000 3 H 1.347138 1.948840 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 0.103356 2 1 0 0.000000 0.974420 -0.826851 3 1 0 0.000000 -0.974420 -0.826851 --------------------------------------------------------------------- Rotational constants (GHZ): 308.0307677 264.0642893 142.1790396 ********************************************************************** 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) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.88739 -7.95114 -5.91586 -5.91266 -5.90551 Alpha occ. eigenvalues -- -0.74659 -0.44963 -0.36729 -0.26181 Alpha virt. eigenvalues -- 0.02129 0.05791 0.31257 0.32693 0.34526 Alpha virt. eigenvalues -- 0.36510 0.67446 0.69400 0.73476 0.74546 Alpha virt. eigenvalues -- 0.75485 1.01247 1.17529 1.98344 2.03317 Alpha virt. eigenvalues -- 2.11425 2.16754 2.67664 2.79973 4.00179 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -88.88739 -7.95114 -5.91586 -5.91266 -5.90551 1 1 S 1S 0.99611 -0.27976 0.00000 -0.00240 0.00000 2 2S 0.01487 1.02200 0.00000 0.00895 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99138 4 2PY 0.00000 0.00000 0.99067 0.00000 0.00000 5 2PZ -0.00006 -0.00813 0.00000 0.99081 0.00000 6 3S -0.02423 0.07826 0.00000 0.00005 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02867 8 3PY 0.00000 0.00000 0.03124 0.00000 0.00000 9 3PZ 0.00000 -0.00144 0.00000 0.03062 0.00000 10 4S 0.00343 -0.01939 0.00000 0.00216 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00783 12 4PY 0.00000 0.00000 -0.00939 0.00000 0.00000 13 4PZ -0.00036 0.00315 0.00000 -0.00946 0.00000 14 5XX 0.00849 -0.01802 0.00000 0.00034 0.00000 15 5YY 0.00858 -0.01712 0.00000 -0.00050 0.00000 16 5ZZ 0.00858 -0.01733 0.00000 -0.00167 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00069 19 5YZ 0.00000 0.00000 -0.00199 0.00000 0.00000 20 2 H 1S 0.00016 -0.00143 -0.00202 0.00167 0.00000 21 2S -0.00051 0.00386 0.00187 -0.00206 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00044 23 3PY 0.00011 0.00022 0.00052 -0.00085 0.00000 24 3PZ -0.00009 -0.00025 -0.00096 0.00024 0.00000 25 3 H 1S 0.00016 -0.00143 0.00202 0.00167 0.00000 26 2S -0.00051 0.00386 -0.00187 -0.00206 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00044 28 3PY -0.00011 -0.00022 0.00052 0.00085 0.00000 29 3PZ -0.00009 -0.00025 0.00096 0.00024 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (B2)--V Eigenvalues -- -0.74659 -0.44963 -0.36729 -0.26181 0.02129 1 1 S 1S 0.07222 0.00000 0.03247 0.00000 0.00000 2 2S -0.32860 0.00000 -0.14990 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.26488 0.00000 4 2PY 0.00000 -0.20601 0.00000 0.00000 -0.16942 5 2PZ 0.05359 0.00000 -0.22009 0.00000 0.00000 6 3S 0.67942 0.00000 0.33392 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.69502 0.00000 8 3PY 0.00000 0.51729 0.00000 0.00000 0.47780 9 3PZ -0.12784 0.00000 0.56012 0.00000 0.00000 10 4S 0.21415 0.00000 0.32152 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.43243 0.00000 12 4PY 0.00000 0.11005 0.00000 0.00000 0.98792 13 4PZ -0.00797 0.00000 0.20196 0.00000 0.00000 14 5XX -0.03159 0.00000 0.02443 0.00000 0.00000 15 5YY 0.00889 0.00000 -0.00873 0.00000 0.00000 16 5ZZ 0.00679 0.00000 -0.03527 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.02287 0.00000 19 5YZ 0.00000 -0.07921 0.00000 0.00000 0.13834 20 2 H 1S 0.14445 0.24455 -0.16257 0.00000 -0.18958 21 2S 0.06124 0.22901 -0.18865 0.00000 -0.95463 22 3PX 0.00000 0.00000 0.00000 0.01559 0.00000 23 3PY -0.01054 -0.00594 0.01037 0.00000 0.00428 24 3PZ 0.00899 0.01247 0.00131 0.00000 0.00914 25 3 H 1S 0.14445 -0.24455 -0.16257 0.00000 0.18958 26 2S 0.06124 -0.22901 -0.18865 0.00000 0.95463 27 3PX 0.00000 0.00000 0.00000 0.01559 0.00000 28 3PY 0.01054 -0.00594 -0.01037 0.00000 0.00428 29 3PZ 0.00899 -0.01247 0.00131 0.00000 -0.00914 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 0.05791 0.31257 0.32693 0.34526 0.36510 1 1 S 1S -0.03690 0.00000 -0.03854 -0.04727 0.00000 2 2S 0.15339 0.00000 -0.01490 0.05414 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.29516 4 2PY 0.00000 0.25607 0.00000 0.00000 0.00000 5 2PZ -0.14471 0.00000 -0.14035 0.22575 0.00000 6 3S -0.47198 0.00000 -1.05690 -1.07963 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.18620 8 3PY 0.00000 -1.05035 0.00000 0.00000 0.00000 9 3PZ 0.43387 0.00000 0.62421 -0.89045 0.00000 10 4S -1.11859 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0.00000 0.00000 0.62781 21 2S 1.39777 -0.42323 0.00000 0.00000 -1.68529 22 3PX 0.00000 0.00000 0.10298 -0.09442 0.00000 23 3PY 0.02623 0.08659 0.00000 0.00000 -0.00605 24 3PZ -0.00631 0.09354 0.00000 0.00000 -0.01222 25 3 H 1S 0.55444 0.13583 0.00000 0.00000 0.62781 26 2S -1.39777 -0.42323 0.00000 0.00000 -1.68529 27 3PX 0.00000 0.00000 -0.10298 -0.09442 0.00000 28 3PY 0.02623 -0.08659 0.00000 0.00000 0.00605 29 3PZ 0.00631 0.09354 0.00000 0.00000 -0.01222 21 22 23 24 25 (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 1.01247 1.17529 1.98344 2.03317 2.11425 1 1 S 1S -0.00497 0.00000 0.00000 0.00000 0.00000 2 2S 0.05933 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.03051 4 2PY 0.00000 0.05386 0.01270 0.00000 0.00000 5 2PZ -0.05094 0.00000 0.00000 0.00000 0.00000 6 3S 0.01481 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.07486 8 3PY 0.00000 -0.14686 -0.00403 0.00000 0.00000 9 3PZ 0.13534 0.00000 0.00000 0.00000 0.00000 10 4S 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0.17797 25 3 H 1S -0.04746 -0.13276 -0.19253 0.09787 26 2S -0.03990 -0.55767 -0.40824 0.02354 27 3PX 0.00000 0.00000 0.00000 0.00000 28 3PY -0.39086 -0.69695 -0.57235 0.21294 29 3PZ 0.61017 -0.46349 -0.67838 0.17797 Density Matrix: 1 2 3 4 5 1 1 S 1S 2.15355 2 2S -0.59943 2.35044 3 2PX 0.00000 0.00000 2.10600 4 2PY 0.00000 0.00000 0.00000 2.04774 5 2PZ -0.00689 0.03189 0.00000 0.00000 2.06616 6 3S 0.02775 -0.38737 0.00000 0.00000 -0.07533 7 3PX 0.00000 0.00000 -0.31134 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.15123 0.00000 9 3PZ 0.01856 -0.08629 0.00000 0.00000 -0.19956 10 4S 0.06947 -0.27663 0.00000 0.00000 -0.11398 11 4PX 0.00000 0.00000 -0.24460 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.06394 0.00000 13 4PZ 0.00953 -0.04905 0.00000 0.00000 -0.10854 14 5XX 0.02402 -0.02313 0.00000 0.00000 -0.01318 15 5YY 0.02740 -0.03798 0.00000 0.00000 0.00408 16 5ZZ 0.02549 -0.02909 0.00000 0.00000 0.01323 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01075 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0.00000 28 3PY 0.00088 0.00000 0.00000 0.00094 0.00351 29 3PZ 0.00004 0.00000 0.00000 0.00197 -0.00393 21 22 23 24 25 21 2S 0.18361 22 3PX 0.00000 0.00049 23 3PY -0.00792 0.00000 0.00051 24 3PZ 0.00631 0.00000 -0.00031 0.00048 25 3 H 1S -0.03299 0.00000 -0.00351 -0.00393 0.21422 26 2S -0.02617 0.00000 -0.00248 -0.00510 0.19101 27 3PX 0.00000 0.00049 0.00000 0.00000 0.00000 28 3PY 0.00248 0.00000 -0.00037 0.00001 0.00933 29 3PZ -0.00510 0.00000 -0.00001 -0.00015 0.00828 26 27 28 29 26 2S 0.18361 27 3PX 0.00000 0.00049 28 3PY 0.00792 0.00000 0.00051 29 3PZ 0.00631 0.00000 0.00031 0.00048 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15355 2 2S -0.15749 2.35044 3 2PX 0.00000 0.00000 2.10600 4 2PY 0.00000 0.00000 0.00000 2.04774 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06616 6 3S 0.00028 -0.12505 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09667 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04696 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06196 10 4S 0.00224 -0.06890 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01703 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00445 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00756 14 5XX 0.00006 -0.00362 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00594 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00455 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 -0.00100 0.00000 -0.00168 -0.00138 21 2S -0.00010 0.00279 0.00000 -0.00250 -0.00225 22 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 23 3PY 0.00000 -0.00007 0.00000 -0.00005 -0.00013 24 3PZ 0.00000 -0.00010 0.00000 -0.00012 -0.00001 25 3 H 1S 0.00002 -0.00100 0.00000 -0.00168 -0.00138 26 2S -0.00010 0.00279 0.00000 -0.00250 -0.00225 27 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 28 3PY 0.00000 -0.00007 0.00000 -0.00005 -0.00013 29 3PZ 0.00000 -0.00010 0.00000 -0.00012 -0.00001 6 7 8 9 10 6 3S 1.15966 7 3PX 0.00000 0.96775 8 3PY 0.00000 0.00000 0.53713 9 3PZ 0.00000 0.00000 0.00000 0.66203 10 4S 0.41624 0.00000 0.00000 0.00000 0.29926 11 4PX 0.00000 0.38050 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.07175 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.14424 0.00000 14 5XX -0.02178 0.00000 0.00000 0.00000 0.00175 15 5YY 0.00230 0.00000 0.00000 0.00000 -0.00065 16 5ZZ -0.01274 0.00000 0.00000 0.00000 -0.01137 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 0.01797 0.00000 0.06206 0.05129 -0.01245 21 2S -0.01915 0.00000 0.06419 0.05872 -0.06020 22 3PX 0.00000 0.00227 0.00000 0.00000 0.00000 23 3PY 0.00103 0.00000 0.00061 0.00278 -0.00018 24 3PZ 0.00175 0.00000 0.00250 0.00007 0.00038 25 3 H 1S 0.01797 0.00000 0.06206 0.05129 -0.01245 26 2S -0.01915 0.00000 0.06419 0.05872 -0.06020 27 3PX 0.00000 0.00227 0.00000 0.00000 0.00000 28 3PY 0.00103 0.00000 0.00061 0.00278 -0.00018 29 3PZ 0.00175 0.00000 0.00250 0.00007 0.00038 11 12 13 14 15 11 4PX 0.37411 12 4PY 0.00000 0.02440 13 4PZ 0.00000 0.00000 0.08190 14 5XX 0.00000 0.00000 0.00000 0.00398 15 5YY 0.00000 0.00000 0.00000 -0.00008 0.00104 16 5ZZ 0.00000 0.00000 0.00000 -0.00046 0.00049 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 0.01699 0.02048 -0.00102 0.00111 21 2S 0.00000 0.02324 0.03397 -0.00378 0.00148 22 3PX 0.00182 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00005 0.00040 -0.00005 0.00004 24 3PZ 0.00000 0.00025 0.00002 -0.00002 0.00003 25 3 H 1S 0.00000 0.01699 0.02048 -0.00102 0.00111 26 2S 0.00000 0.02324 0.03397 -0.00378 0.00148 27 3PX 0.00182 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00005 0.00040 -0.00005 0.00004 29 3PZ 0.00000 0.00025 0.00002 -0.00002 0.00003 16 17 18 19 20 16 5ZZ 0.00333 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00105 19 5YZ 0.00000 0.00000 0.00000 0.01256 20 2 H 1S 0.00258 0.00000 0.00000 0.00925 0.21422 21 2S 0.00479 0.00000 0.00000 0.00372 0.12574 22 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 23 3PY 0.00019 0.00000 0.00000 0.00019 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000 25 3 H 1S 0.00258 0.00000 0.00000 0.00925 -0.00022 26 2S 0.00479 0.00000 0.00000 0.00372 -0.00367 27 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 28 3PY 0.00019 0.00000 0.00000 0.00019 0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000 21 22 23 24 25 21 2S 0.18361 22 3PX 0.00000 0.00049 23 3PY 0.00000 0.00000 0.00051 24 3PZ 0.00000 0.00000 0.00000 0.00048 25 3 H 1S -0.00367 0.00000 0.00003 0.00000 0.21422 26 2S -0.00877 0.00000 0.00020 0.00000 0.12574 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00020 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 2S 0.18361 27 3PX 0.00000 0.00049 28 3PY 0.00000 0.00000 0.00051 29 3PZ 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98814 3 2PX 1.99223 4 2PY 1.98763 5 2PZ 1.98910 6 3S 1.42212 7 3PX 1.25611 8 3PY 0.82065 9 3PZ 0.97002 10 4S 0.49369 11 4PX 0.74121 12 4PY 0.17258 13 4PZ 0.32834 14 5XX -0.02986 15 5YY 0.00256 16 5ZZ -0.01011 17 5XY 0.00000 18 5XZ 0.00121 19 5YZ 0.03962 20 2 H 1S 0.50033 21 2S 0.40206 22 3PX 0.00462 23 3PY 0.00547 24 3PZ 0.00560 25 3 H 1S 0.50033 26 2S 0.40206 27 3PX 0.00462 28 3PY 0.00547 29 3PZ 0.00560 Condensed to atoms (all electrons): 1 2 3 1 S 15.597563 0.283141 0.283141 2 H 0.283141 0.650793 -0.015857 3 H 0.283141 -0.015857 0.650793 Mulliken charges: 1 1 S -0.163845 2 H 0.081923 3 H 0.081923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 43.6208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3993 Tot= 1.3993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5007 YY= -12.1634 ZZ= -13.4973 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4469 YY= 1.8904 ZZ= 0.5565 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6031 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5842 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0474 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.8415 YYYY= -21.9876 ZZZZ= -23.7464 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7754 XXZZ= -7.9769 YYZZ= -6.7513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.284164742823D+01 E-N=-9.746124709305D+02 KE= 3.980759085494D+02 Symmetry A1 KE= 3.218109362930D+02 Symmetry A2 KE= 1.261575371075D-34 Symmetry B1 KE= 3.854201991216D+01 Symmetry B2 KE= 3.772295234421D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -88.887385 120.978765 2 (A1)--O -7.951138 18.500898 3 (B2)--O -5.915864 17.506860 4 (A1)--O -5.912660 17.512143 5 (B1)--O -5.905508 17.527892 6 (A1)--O -0.746588 2.163427 7 (B2)--O -0.449633 1.354616 8 (A1)--O -0.367291 1.750234 9 (B1)--O -0.261809 1.743118 10 (B2)--V 0.021288 1.190378 11 (A1)--V 0.057909 1.433278 12 (B2)--V 0.312572 1.881739 13 (A1)--V 0.326932 1.404971 14 (A1)--V 0.345260 2.113950 15 (B1)--V 0.365098 2.253158 16 (B2)--V 0.674464 2.009930 17 (A1)--V 0.693996 2.157344 18 (A2)--V 0.734755 2.209066 19 (B1)--V 0.745456 2.221512 20 (A1)--V 0.754850 2.331451 21 (A1)--V 1.012471 2.578420 22 (B2)--V 1.175288 2.788630 23 (B2)--V 1.983444 2.836825 24 (A2)--V 2.033175 2.931028 25 (B1)--V 2.114250 3.018574 26 (A1)--V 2.167538 3.115090 27 (A1)--V 2.676638 4.550956 28 (B2)--V 2.799733 4.289380 29 (A1)--V 4.001787 12.716609 Total kinetic energy from orbitals= 3.980759085494D+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 Analyzing the SCF density Job title: H2S optimised Storage needed: 2759 in NPA, 3479 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.08374 2 S 1 S Cor( 2S) 1.99955 -8.54657 3 S 1 S Val( 3S) 1.74878 -0.74030 4 S 1 S Ryd( 4S) 0.00449 0.39602 5 S 1 S Ryd( 5S) 0.00000 3.93159 6 S 1 px Cor( 2p) 2.00000 -5.90176 7 S 1 px Val( 3p) 1.99124 -0.26190 8 S 1 px Ryd( 4p) 0.00645 0.36327 9 S 1 py Cor( 2p) 1.99993 -5.91036 10 S 1 py Val( 3p) 1.09493 -0.19862 11 S 1 py Ryd( 4p) 0.00918 0.35174 12 S 1 pz Cor( 2p) 1.99993 -5.90761 13 S 1 pz Val( 3p) 1.44006 -0.22109 14 S 1 pz Ryd( 4p) 0.00098 0.35009 15 S 1 dxy Ryd( 3d) 0.00000 0.80277 16 S 1 dxz Ryd( 3d) 0.00121 0.80639 17 S 1 dyz Ryd( 3d) 0.01118 1.21218 18 S 1 dx2y2 Ryd( 3d) 0.00191 0.94922 19 S 1 dz2 Ryd( 3d) 0.00211 0.85993 20 H 2 S Val( 1S) 0.84099 -0.11041 21 H 2 S Ryd( 2S) 0.00045 0.67062 22 H 2 px Ryd( 2p) 0.00055 2.00833 23 H 2 py Ryd( 2p) 0.00098 2.32340 24 H 2 pz Ryd( 2p) 0.00106 2.28194 25 H 3 S Val( 1S) 0.84099 -0.11041 26 H 3 S Ryd( 2S) 0.00045 0.67062 27 H 3 px Ryd( 2p) 0.00055 2.00833 28 H 3 py Ryd( 2p) 0.00098 2.32340 29 H 3 pz Ryd( 2p) 0.00106 2.28194 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -0.31192 9.99941 6.27502 0.03750 16.31192 H 2 0.15596 0.00000 0.84099 0.00305 0.84404 H 3 0.15596 0.00000 0.84099 0.00305 0.84404 ======================================================================= * Total * 0.00000 9.99941 7.95700 0.04359 18.00000 Natural Population -------------------------------------------------------- Core 9.99941 ( 99.9941% of 10) Valence 7.95700 ( 99.4625% of 8) Natural Minimal Basis 17.95641 ( 99.7578% of 18) Natural Rydberg Basis 0.04359 ( 0.2422% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.75)3p( 4.53)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 17.99557 0.00443 5 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99941 ( 99.994% of 10) Valence Lewis 7.99616 ( 99.952% of 8) ================== ============================ Total Lewis 17.99557 ( 99.975% of 18) ----------------------------------------------------- Valence non-Lewis 0.00179 ( 0.010% of 18) Rydberg non-Lewis 0.00265 ( 0.015% of 18) ================== ============================ Total non-Lewis 0.00443 ( 0.025% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99874) BD ( 1) S 1 - H 2 ( 57.86%) 0.7607* S 1 s( 15.66%)p 5.34( 83.69%)d 0.04( 0.65%) 0.0000 0.0001 0.3939 -0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 0.7006 -0.0641 0.0000 -0.5845 0.0177 0.0000 0.0000 -0.0708 -0.0281 0.0258 ( 42.14%) 0.6491* H 2 s( 99.80%)p 0.00( 0.20%) 0.9990 0.0007 0.0000 -0.0336 0.0300 2. (1.99874) BD ( 1) S 1 - H 3 ( 57.86%) 0.7607* S 1 s( 15.66%)p 5.34( 83.69%)d 0.04( 0.65%) 0.0000 -0.0001 -0.3939 0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 0.7006 -0.0641 0.0000 0.5845 -0.0177 0.0000 0.0000 -0.0708 0.0281 -0.0258 ( 42.14%) 0.6491* H 3 s( 99.80%)p 0.00( 0.20%) -0.9990 -0.0007 0.0000 -0.0336 -0.0300 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. (1.99955) 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. (1.99993) 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. (1.99993) 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. (1.99978) LP ( 1) S 1 s( 68.90%)p 0.45( 31.08%)d 0.00( 0.03%) 0.0000 0.0000 0.8298 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5574 0.0105 0.0000 0.0000 0.0000 -0.0002 -0.0159 9. (1.99890) 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 0.9981 0.0568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0246 0.0000 0.0000 0.0000 10. (0.00001) RY*( 1) S 1 s( 0.18%)p 1.02( 0.19%)d99.99( 99.63%) 11. (0.00000) RY*( 2) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 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( 99.99%)d 0.00( 0.01%) 14. (0.00001) RY*( 5) S 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 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( 0.06%)d99.99( 99.94%) 17. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 1.01%)d97.99( 98.99%) 18. (0.00000) RY*( 9) S 1 s( 99.54%)p 0.00( 0.31%)d 0.00( 0.15%) 19. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 20. (0.00056) RY*( 1) H 2 s( 70.22%)p 0.42( 29.78%) 0.0075 0.8379 0.0000 -0.2088 -0.5042 21. (0.00055) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00018) RY*( 3) H 2 s( 28.57%)p 2.50( 71.43%) -0.0214 0.5341 0.0000 0.1237 0.8361 23. (0.00002) RY*( 4) H 2 s( 1.41%)p69.71( 98.59%) 24. (0.00056) RY*( 1) H 3 s( 70.22%)p 0.42( 29.78%) 0.0075 0.8379 0.0000 0.2088 -0.5042 25. (0.00055) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 26. (0.00018) RY*( 3) H 3 s( 28.57%)p 2.50( 71.43%) -0.0214 0.5341 0.0000 -0.1237 0.8361 27. (0.00002) RY*( 4) H 3 s( 1.41%)p69.71( 98.59%) 28. (0.00089) BD*( 1) S 1 - H 2 ( 42.14%) 0.6491* S 1 s( 15.66%)p 5.34( 83.69%)d 0.04( 0.65%) 0.0000 -0.0001 -0.3939 0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7006 0.0641 0.0000 0.5845 -0.0177 0.0000 0.0000 0.0708 0.0281 -0.0258 ( 57.86%) -0.7607* H 2 s( 99.80%)p 0.00( 0.20%) -0.9990 -0.0007 0.0000 0.0336 -0.0300 29. (0.00089) BD*( 1) S 1 - H 3 ( 42.14%) 0.6491* S 1 s( 15.66%)p 5.34( 83.69%)d 0.04( 0.65%) 0.0000 0.0001 0.3939 -0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7006 0.0641 0.0000 -0.5845 0.0177 0.0000 0.0000 0.0708 -0.0281 0.0258 ( 57.86%) -0.7607* H 3 s( 99.80%)p 0.00( 0.20%) 0.9990 0.0007 0.0000 0.0336 0.0300 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 2 133.7 90.0 131.7 90.0 2.0 -- -- -- 2. BD ( 1) S 1 - H 3 133.7 270.0 131.7 270.0 2.0 -- -- -- 8. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 2) S 1 -- -- 90.0 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 4. CR ( 2) S 1 / 20. RY*( 1) H 2 0.64 9.65 0.070 4. CR ( 2) S 1 / 24. RY*( 1) H 3 0.64 9.65 0.070 9. LP ( 2) S 1 / 21. RY*( 2) H 2 0.81 2.27 0.038 9. LP ( 2) S 1 / 25. RY*( 2) H 3 0.81 2.27 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2S) 1. BD ( 1) S 1 - H 2 1.99874 -0.57057 2. BD ( 1) S 1 - H 3 1.99874 -0.57057 3. CR ( 1) S 1 2.00000 -88.08374 4. CR ( 2) S 1 1.99955 -8.54650 20(v),24(v) 5. CR ( 3) S 1 2.00000 -5.90176 6. CR ( 4) S 1 1.99993 -5.91036 7. CR ( 5) S 1 1.99993 -5.90760 8. LP ( 1) S 1 1.99978 -0.63732 9. LP ( 2) S 1 1.99890 -0.26428 21(v),25(v) 10. RY*( 1) S 1 0.00001 0.96467 11. RY*( 2) S 1 0.00000 3.93152 12. RY*( 3) S 1 0.00000 0.36530 13. RY*( 4) S 1 0.00000 0.33879 14. RY*( 5) S 1 0.00001 0.34773 15. RY*( 6) S 1 0.00000 0.80277 16. RY*( 7) S 1 0.00000 0.80673 17. RY*( 8) S 1 0.00000 1.18751 18. RY*( 9) S 1 0.00000 0.39703 19. RY*( 10) S 1 0.00000 0.83221 20. RY*( 1) H 2 0.00056 1.10753 21. RY*( 2) H 2 0.00055 2.00833 22. RY*( 3) H 2 0.00018 1.74214 23. RY*( 4) H 2 0.00002 2.42139 24. RY*( 1) H 3 0.00056 1.10753 25. RY*( 2) H 3 0.00055 2.00833 26. RY*( 3) H 3 0.00018 1.74214 27. RY*( 4) H 3 0.00002 2.42139 28. BD*( 1) S 1 - H 2 0.00089 0.22935 29. BD*( 1) S 1 - H 3 0.00089 0.22935 ------------------------------- Total Lewis 17.99557 ( 99.9754%) Valence non-Lewis 0.00179 ( 0.0099%) Rydberg non-Lewis 0.00265 ( 0.0147%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-122|FOpt|RB3LYP|6-31G(d,p)|H2S1|YG1417|23-M ar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||H2S optimised||0,1|S,-0.7813002824,-0.45398 96486,0.|H,-1.040187636,0.8680378871,0.|H,0.5513161001,-0.256725754,0. ||Version=EM64W-G09RevD.01|State=1-A1|HF=-399.3916239|RMSD=2.230e-009| RMSF=1.890e-004|Dipole=0.3177329,0.4495817,0.|Quadrupole=1.0751301,0.7 440935,-1.8192236,-0.4674093,0.,0.|PG=C02V [C2(S1),SGV(H2)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 10:12:52 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2Soptimised.chk" ------------- H2S optimised ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.7813002824,-0.4539896486,0. H,0,-1.040187636,0.8680378871,0. H,0,0.5513161001,-0.256725754,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3471 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3471 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 92.6596 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.781300 -0.453990 0.000000 2 1 0 -1.040188 0.868038 0.000000 3 1 0 0.551316 -0.256726 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.347138 0.000000 3 H 1.347138 1.948840 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 0.103356 2 1 0 0.000000 0.974420 -0.826851 3 1 0 0.000000 -0.974420 -0.826851 --------------------------------------------------------------------- Rotational constants (GHZ): 308.0307677 264.0642893 142.1790396 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8416474282 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= 29 RedAO= T EigKep= 2.89D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2Soptimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (B2) (A2) (B1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=980466. 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. SCF Done: E(RB3LYP) = -399.391623934 A.U. after 1 cycles NFock= 1 Conv=0.24D-09 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 29 NOA= 9 NOB= 9 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=956949. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.00D-15 1.11D-08 XBig12= 1.38D+01 2.93D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.00D-15 1.11D-08 XBig12= 9.77D-01 5.86D-01. 9 vectors produced by pass 2 Test12= 2.00D-15 1.11D-08 XBig12= 5.19D-03 3.94D-02. 9 vectors produced by pass 3 Test12= 2.00D-15 1.11D-08 XBig12= 1.02D-05 1.31D-03. 8 vectors produced by pass 4 Test12= 2.00D-15 1.11D-08 XBig12= 3.30D-08 6.54D-05. 4 vectors produced by pass 5 Test12= 2.00D-15 1.11D-08 XBig12= 1.65D-11 1.73D-06. 1 vectors produced by pass 6 Test12= 2.00D-15 1.11D-08 XBig12= 3.85D-15 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.36D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 14.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.88739 -7.95114 -5.91586 -5.91266 -5.90551 Alpha occ. eigenvalues -- -0.74659 -0.44963 -0.36729 -0.26181 Alpha virt. eigenvalues -- 0.02129 0.05791 0.31257 0.32693 0.34526 Alpha virt. eigenvalues -- 0.36510 0.67446 0.69400 0.73476 0.74546 Alpha virt. eigenvalues -- 0.75485 1.01247 1.17529 1.98344 2.03317 Alpha virt. eigenvalues -- 2.11425 2.16754 2.67664 2.79973 4.00179 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -88.88739 -7.95114 -5.91586 -5.91266 -5.90551 1 1 S 1S 0.99611 -0.27976 0.00000 -0.00240 0.00000 2 2S 0.01487 1.02200 0.00000 0.00895 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99138 4 2PY 0.00000 0.00000 0.99067 0.00000 0.00000 5 2PZ -0.00006 -0.00813 0.00000 0.99081 0.00000 6 3S -0.02423 0.07826 0.00000 0.00005 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02867 8 3PY 0.00000 0.00000 0.03124 0.00000 0.00000 9 3PZ 0.00000 -0.00144 0.00000 0.03062 0.00000 10 4S 0.00343 -0.01939 0.00000 0.00216 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00783 12 4PY 0.00000 0.00000 -0.00939 0.00000 0.00000 13 4PZ -0.00036 0.00315 0.00000 -0.00946 0.00000 14 5XX 0.00849 -0.01802 0.00000 0.00034 0.00000 15 5YY 0.00858 -0.01712 0.00000 -0.00050 0.00000 16 5ZZ 0.00858 -0.01733 0.00000 -0.00167 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00069 19 5YZ 0.00000 0.00000 -0.00199 0.00000 0.00000 20 2 H 1S 0.00016 -0.00143 -0.00202 0.00167 0.00000 21 2S -0.00051 0.00386 0.00187 -0.00206 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00044 23 3PY 0.00011 0.00022 0.00052 -0.00085 0.00000 24 3PZ -0.00009 -0.00025 -0.00096 0.00024 0.00000 25 3 H 1S 0.00016 -0.00143 0.00202 0.00167 0.00000 26 2S -0.00051 0.00386 -0.00187 -0.00206 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00044 28 3PY -0.00011 -0.00022 0.00052 0.00085 0.00000 29 3PZ -0.00009 -0.00025 0.00096 0.00024 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (B2)--V Eigenvalues -- -0.74659 -0.44963 -0.36729 -0.26181 0.02129 1 1 S 1S 0.07222 0.00000 0.03247 0.00000 0.00000 2 2S -0.32860 0.00000 -0.14990 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.26488 0.00000 4 2PY 0.00000 -0.20601 0.00000 0.00000 -0.16942 5 2PZ 0.05359 0.00000 -0.22009 0.00000 0.00000 6 3S 0.67942 0.00000 0.33392 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.69502 0.00000 8 3PY 0.00000 0.51729 0.00000 0.00000 0.47780 9 3PZ -0.12784 0.00000 0.56012 0.00000 0.00000 10 4S 0.21415 0.00000 0.32152 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.43243 0.00000 12 4PY 0.00000 0.11005 0.00000 0.00000 0.98792 13 4PZ -0.00797 0.00000 0.20196 0.00000 0.00000 14 5XX -0.03159 0.00000 0.02443 0.00000 0.00000 15 5YY 0.00889 0.00000 -0.00873 0.00000 0.00000 16 5ZZ 0.00679 0.00000 -0.03527 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.02287 0.00000 19 5YZ 0.00000 -0.07921 0.00000 0.00000 0.13834 20 2 H 1S 0.14445 0.24455 -0.16257 0.00000 -0.18958 21 2S 0.06124 0.22901 -0.18865 0.00000 -0.95463 22 3PX 0.00000 0.00000 0.00000 0.01559 0.00000 23 3PY -0.01054 -0.00594 0.01037 0.00000 0.00428 24 3PZ 0.00899 0.01247 0.00131 0.00000 0.00914 25 3 H 1S 0.14445 -0.24455 -0.16257 0.00000 0.18958 26 2S 0.06124 -0.22901 -0.18865 0.00000 0.95463 27 3PX 0.00000 0.00000 0.00000 0.01559 0.00000 28 3PY 0.01054 -0.00594 -0.01037 0.00000 0.00428 29 3PZ 0.00899 -0.01247 0.00131 0.00000 -0.00914 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 0.05791 0.31257 0.32693 0.34526 0.36510 1 1 S 1S -0.03690 0.00000 -0.03854 -0.04727 0.00000 2 2S 0.15339 0.00000 -0.01490 0.05414 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.29516 4 2PY 0.00000 0.25607 0.00000 0.00000 0.00000 5 2PZ -0.14471 0.00000 -0.14035 0.22575 0.00000 6 3S -0.47198 0.00000 -1.05690 -1.07963 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.18620 8 3PY 0.00000 -1.05035 0.00000 0.00000 0.00000 9 3PZ 0.43387 0.00000 0.62421 -0.89045 0.00000 10 4S -1.11859 0.00000 2.42193 1.67458 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 1.23858 12 4PY 0.00000 1.22732 0.00000 0.00000 0.00000 13 4PZ 1.01003 0.00000 -1.61182 0.59417 0.00000 14 5XX -0.07256 0.00000 0.15992 0.01470 0.00000 15 5YY 0.05709 0.00000 -0.18768 -0.09062 0.00000 16 5ZZ 0.01425 0.00000 -0.13679 -0.04129 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.02141 19 5YZ 0.00000 0.14208 0.00000 0.00000 0.00000 20 2 H 1S 0.12509 -0.14755 -0.20365 -0.02193 0.00000 21 2S 1.25189 0.05298 -0.84924 -0.36742 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00493 23 3PY 0.01293 0.02634 0.02166 -0.00831 0.00000 24 3PZ -0.00196 -0.02356 -0.03278 -0.00056 0.00000 25 3 H 1S 0.12509 0.14755 -0.20365 -0.02193 0.00000 26 2S 1.25189 -0.05298 -0.84924 -0.36742 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00493 28 3PY -0.01293 0.02634 -0.02166 0.00831 0.00000 29 3PZ -0.00196 0.02356 -0.03278 -0.00056 0.00000 16 17 18 19 20 (B2)--V (A1)--V (A2)--V (B1)--V (A1)--V Eigenvalues -- 0.67446 0.69400 0.73476 0.74546 0.75485 1 1 S 1S 0.00000 -0.00872 0.00000 0.00000 -0.03251 2 2S 0.00000 0.00833 0.00000 0.00000 0.03711 3 2PX 0.00000 0.00000 0.00000 -0.01720 0.00000 4 2PY -0.14147 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.01093 0.00000 0.00000 -0.11777 6 3S 0.00000 -0.21397 0.00000 0.00000 -0.79288 7 3PX 0.00000 0.00000 0.00000 0.05539 0.00000 8 3PY 0.53227 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.05116 0.00000 0.00000 0.43544 10 4S 0.00000 0.63117 0.00000 0.00000 2.38420 11 4PX 0.00000 0.00000 0.00000 0.00472 0.00000 12 4PY -1.26082 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.35070 0.00000 0.00000 -1.31723 14 5XX 0.00000 -0.01066 0.00000 0.00000 -0.56468 15 5YY 0.00000 0.80317 0.00000 0.00000 0.15989 16 5ZZ 0.00000 -0.79842 0.00000 0.00000 0.41560 17 5XY 0.00000 0.00000 0.96467 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.96906 0.00000 19 5YZ 0.58896 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.55444 0.13583 0.00000 0.00000 0.62781 21 2S 1.39777 -0.42323 0.00000 0.00000 -1.68529 22 3PX 0.00000 0.00000 0.10298 -0.09442 0.00000 23 3PY 0.02623 0.08659 0.00000 0.00000 -0.00605 24 3PZ -0.00631 0.09354 0.00000 0.00000 -0.01222 25 3 H 1S 0.55444 0.13583 0.00000 0.00000 0.62781 26 2S -1.39777 -0.42323 0.00000 0.00000 -1.68529 27 3PX 0.00000 0.00000 -0.10298 -0.09442 0.00000 28 3PY 0.02623 -0.08659 0.00000 0.00000 0.00605 29 3PZ 0.00631 0.09354 0.00000 0.00000 -0.01222 21 22 23 24 25 (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 1.01247 1.17529 1.98344 2.03317 2.11425 1 1 S 1S -0.00497 0.00000 0.00000 0.00000 0.00000 2 2S 0.05933 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.03051 4 2PY 0.00000 0.05386 0.01270 0.00000 0.00000 5 2PZ -0.05094 0.00000 0.00000 0.00000 0.00000 6 3S 0.01481 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.07486 8 3PY 0.00000 -0.14686 -0.00403 0.00000 0.00000 9 3PZ 0.13534 0.00000 0.00000 0.00000 0.00000 10 4S -0.09302 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.16298 12 4PY 0.00000 0.14333 -0.15130 0.00000 0.00000 13 4PZ 0.08823 0.00000 0.00000 0.00000 0.00000 14 5XX 0.85013 0.00000 0.00000 0.00000 0.00000 15 5YY -0.45664 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.27763 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.31583 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.29768 19 5YZ 0.00000 0.79382 -0.02367 0.00000 0.00000 20 2 H 1S 0.68621 0.79004 0.07613 0.00000 0.00000 21 2S -0.35435 -0.65951 -0.03778 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.71054 0.72466 23 3PY 0.05750 0.03904 0.55554 0.00000 0.00000 24 3PZ -0.02607 -0.09690 0.45056 0.00000 0.00000 25 3 H 1S 0.68621 -0.79004 -0.07613 0.00000 0.00000 26 2S -0.35435 0.65951 0.03778 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 -0.71054 0.72466 28 3PY -0.05750 0.03904 0.55554 0.00000 0.00000 29 3PZ -0.02607 0.09690 -0.45056 0.00000 0.00000 26 27 28 29 (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.16754 2.67664 2.79973 4.00179 1 1 S 1S -0.00571 0.04238 0.00000 0.16526 2 2S 0.01128 -0.20688 0.00000 -0.75314 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.14923 0.00000 5 2PZ 0.00200 0.13164 0.00000 -0.04505 6 3S -0.13519 0.98059 0.00000 6.36709 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.65462 0.00000 9 3PZ 0.04352 -0.57297 0.00000 0.20019 10 4S 0.15725 0.70974 0.00000 -0.32156 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.17577 0.00000 13 4PZ -0.23248 -0.30286 0.00000 -0.01997 14 5XX 0.01629 -0.70471 0.00000 -2.63119 15 5YY -0.36405 -0.09462 0.00000 -2.81948 16 5ZZ 0.34898 -0.02993 0.00000 -2.81542 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.75381 0.00000 20 2 H 1S -0.04746 -0.13276 0.19253 0.09787 21 2S -0.03990 -0.55767 0.40824 0.02354 22 3PX 0.00000 0.00000 0.00000 0.00000 23 3PY 0.39086 0.69695 -0.57235 -0.21294 24 3PZ 0.61017 -0.46349 0.67838 0.17797 25 3 H 1S -0.04746 -0.13276 -0.19253 0.09787 26 2S -0.03990 -0.55767 -0.40824 0.02354 27 3PX 0.00000 0.00000 0.00000 0.00000 28 3PY -0.39086 -0.69695 -0.57235 0.21294 29 3PZ 0.61017 -0.46349 -0.67838 0.17797 Density Matrix: 1 2 3 4 5 1 1 S 1S 2.15355 2 2S -0.59943 2.35044 3 2PX 0.00000 0.00000 2.10600 4 2PY 0.00000 0.00000 0.00000 2.04774 5 2PZ -0.00689 0.03189 0.00000 0.00000 2.06616 6 3S 0.02775 -0.38737 0.00000 0.00000 -0.07533 7 3PX 0.00000 0.00000 -0.31134 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.15123 0.00000 9 3PZ 0.01856 -0.08629 0.00000 0.00000 -0.19956 10 4S 0.06947 -0.27663 0.00000 0.00000 -0.11398 11 4PX 0.00000 0.00000 -0.24460 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.06394 0.00000 13 4PZ 0.00953 -0.04905 0.00000 0.00000 -0.10854 14 5XX 0.02402 -0.02313 0.00000 0.00000 -0.01318 15 5YY 0.02740 -0.03798 0.00000 0.00000 0.00408 16 5ZZ 0.02549 -0.02909 0.00000 0.00000 0.01323 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01075 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.02869 0.00000 20 2 H 1S 0.01142 -0.04908 0.00000 -0.10477 0.09037 21 2S -0.00657 0.02415 0.00000 -0.09064 0.08546 22 3PX 0.00000 0.00000 -0.00913 0.00000 0.00000 23 3PY -0.00076 0.00426 0.00000 0.00347 -0.00738 24 3PZ 0.00134 -0.00680 0.00000 -0.00704 0.00087 25 3 H 1S 0.01142 -0.04908 0.00000 0.10477 0.09037 26 2S -0.00657 0.02415 0.00000 0.09064 0.08546 27 3PX 0.00000 0.00000 -0.00913 0.00000 0.00000 28 3PY 0.00076 -0.00426 0.00000 0.00347 0.00738 29 3PZ 0.00134 -0.00680 0.00000 0.00704 0.00087 6 7 8 9 10 6 3S 1.15966 7 3PX 0.00000 0.96775 8 3PY 0.00000 0.00000 0.53713 9 3PZ 0.20014 0.00000 0.00000 0.66203 10 4S 0.50252 0.00000 0.00000 0.30562 0.29926 11 4PX 0.00000 0.60064 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.11327 0.00000 0.00000 13 4PZ 0.12456 0.00000 0.00000 0.22770 0.12629 14 5XX -0.02985 0.00000 0.00000 0.03552 0.00294 15 5YY 0.00315 0.00000 0.00000 -0.01203 -0.00108 16 5ZZ -0.01746 0.00000 0.00000 -0.04130 -0.01905 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.03183 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.08207 0.00000 0.00000 20 2 H 1S 0.08749 0.00000 0.25288 -0.21894 -0.04261 21 2S -0.04215 0.00000 0.23704 -0.22713 -0.09525 22 3PX 0.00000 0.02165 0.00000 0.00000 0.00000 23 3PY -0.00737 0.00000 -0.00612 0.01426 0.00214 24 3PZ 0.01305 0.00000 0.01284 -0.00082 0.00470 25 3 H 1S 0.08749 0.00000 -0.25288 -0.21894 -0.04261 26 2S -0.04215 0.00000 -0.23704 -0.22713 -0.09525 27 3PX 0.00000 0.02165 0.00000 0.00000 0.00000 28 3PY 0.00737 0.00000 -0.00612 -0.01426 -0.00214 29 3PZ 0.01305 0.00000 -0.01284 -0.00082 0.00470 11 12 13 14 15 11 4PX 0.37411 12 4PY 0.00000 0.02440 13 4PZ 0.00000 0.00000 0.08190 14 5XX 0.00000 0.00000 0.01024 0.00398 15 5YY 0.00000 0.00000 -0.00377 -0.00023 0.00104 16 5ZZ 0.00000 0.00000 -0.01444 -0.00138 0.00148 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01977 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01740 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.05386 -0.06801 -0.01701 0.00546 21 2S 0.00000 0.05037 -0.07712 -0.01324 0.00424 22 3PX 0.01349 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00132 0.00437 0.00117 -0.00037 24 3PZ 0.00000 0.00276 0.00038 -0.00050 0.00014 25 3 H 1S 0.00000 -0.05386 -0.06801 -0.01701 0.00546 26 2S 0.00000 -0.05037 -0.07712 -0.01324 0.00424 27 3PX 0.01349 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00132 -0.00437 -0.00117 0.00037 29 3PZ 0.00000 -0.00276 0.00038 -0.00050 0.00014 16 17 18 19 20 16 5ZZ 0.00333 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00105 19 5YZ 0.00000 0.00000 0.00000 0.01256 20 2 H 1S 0.01347 0.00000 0.00000 -0.03873 0.21422 21 2S 0.01400 0.00000 0.00000 -0.03629 0.19101 22 3PX 0.00000 0.00000 -0.00071 0.00000 0.00000 23 3PY -0.00088 0.00000 0.00000 0.00094 -0.00933 24 3PZ 0.00004 0.00000 0.00000 -0.00197 0.00828 25 3 H 1S 0.01347 0.00000 0.00000 0.03873 -0.02502 26 2S 0.01400 0.00000 0.00000 0.03629 -0.03299 27 3PX 0.00000 0.00000 -0.00071 0.00000 0.00000 28 3PY 0.00088 0.00000 0.00000 0.00094 0.00351 29 3PZ 0.00004 0.00000 0.00000 0.00197 -0.00393 21 22 23 24 25 21 2S 0.18361 22 3PX 0.00000 0.00049 23 3PY -0.00792 0.00000 0.00051 24 3PZ 0.00631 0.00000 -0.00031 0.00048 25 3 H 1S -0.03299 0.00000 -0.00351 -0.00393 0.21422 26 2S -0.02617 0.00000 -0.00248 -0.00510 0.19101 27 3PX 0.00000 0.00049 0.00000 0.00000 0.00000 28 3PY 0.00248 0.00000 -0.00037 0.00001 0.00933 29 3PZ -0.00510 0.00000 -0.00001 -0.00015 0.00828 26 27 28 29 26 2S 0.18361 27 3PX 0.00000 0.00049 28 3PY 0.00792 0.00000 0.00051 29 3PZ 0.00631 0.00000 0.00031 0.00048 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15355 2 2S -0.15749 2.35044 3 2PX 0.00000 0.00000 2.10600 4 2PY 0.00000 0.00000 0.00000 2.04774 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06616 6 3S 0.00028 -0.12505 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09667 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04696 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06196 10 4S 0.00224 -0.06890 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01703 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00445 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00756 14 5XX 0.00006 -0.00362 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00594 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00455 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 -0.00100 0.00000 -0.00168 -0.00138 21 2S -0.00010 0.00279 0.00000 -0.00250 -0.00225 22 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 23 3PY 0.00000 -0.00007 0.00000 -0.00005 -0.00013 24 3PZ 0.00000 -0.00010 0.00000 -0.00012 -0.00001 25 3 H 1S 0.00002 -0.00100 0.00000 -0.00168 -0.00138 26 2S -0.00010 0.00279 0.00000 -0.00250 -0.00225 27 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 28 3PY 0.00000 -0.00007 0.00000 -0.00005 -0.00013 29 3PZ 0.00000 -0.00010 0.00000 -0.00012 -0.00001 6 7 8 9 10 6 3S 1.15966 7 3PX 0.00000 0.96775 8 3PY 0.00000 0.00000 0.53713 9 3PZ 0.00000 0.00000 0.00000 0.66203 10 4S 0.41624 0.00000 0.00000 0.00000 0.29926 11 4PX 0.00000 0.38050 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.07175 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.14424 0.00000 14 5XX -0.02178 0.00000 0.00000 0.00000 0.00175 15 5YY 0.00230 0.00000 0.00000 0.00000 -0.00065 16 5ZZ -0.01274 0.00000 0.00000 0.00000 -0.01137 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 0.01797 0.00000 0.06206 0.05129 -0.01245 21 2S -0.01915 0.00000 0.06419 0.05872 -0.06020 22 3PX 0.00000 0.00227 0.00000 0.00000 0.00000 23 3PY 0.00103 0.00000 0.00061 0.00278 -0.00018 24 3PZ 0.00175 0.00000 0.00250 0.00007 0.00038 25 3 H 1S 0.01797 0.00000 0.06206 0.05129 -0.01245 26 2S -0.01915 0.00000 0.06419 0.05872 -0.06020 27 3PX 0.00000 0.00227 0.00000 0.00000 0.00000 28 3PY 0.00103 0.00000 0.00061 0.00278 -0.00018 29 3PZ 0.00175 0.00000 0.00250 0.00007 0.00038 11 12 13 14 15 11 4PX 0.37411 12 4PY 0.00000 0.02440 13 4PZ 0.00000 0.00000 0.08190 14 5XX 0.00000 0.00000 0.00000 0.00398 15 5YY 0.00000 0.00000 0.00000 -0.00008 0.00104 16 5ZZ 0.00000 0.00000 0.00000 -0.00046 0.00049 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 0.01699 0.02048 -0.00102 0.00111 21 2S 0.00000 0.02324 0.03397 -0.00378 0.00148 22 3PX 0.00182 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00005 0.00040 -0.00005 0.00004 24 3PZ 0.00000 0.00025 0.00002 -0.00002 0.00003 25 3 H 1S 0.00000 0.01699 0.02048 -0.00102 0.00111 26 2S 0.00000 0.02324 0.03397 -0.00378 0.00148 27 3PX 0.00182 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00005 0.00040 -0.00005 0.00004 29 3PZ 0.00000 0.00025 0.00002 -0.00002 0.00003 16 17 18 19 20 16 5ZZ 0.00333 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00105 19 5YZ 0.00000 0.00000 0.00000 0.01256 20 2 H 1S 0.00258 0.00000 0.00000 0.00925 0.21422 21 2S 0.00479 0.00000 0.00000 0.00372 0.12574 22 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 23 3PY 0.00019 0.00000 0.00000 0.00019 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000 25 3 H 1S 0.00258 0.00000 0.00000 0.00925 -0.00022 26 2S 0.00479 0.00000 0.00000 0.00372 -0.00367 27 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 28 3PY 0.00019 0.00000 0.00000 0.00019 0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000 21 22 23 24 25 21 2S 0.18361 22 3PX 0.00000 0.00049 23 3PY 0.00000 0.00000 0.00051 24 3PZ 0.00000 0.00000 0.00000 0.00048 25 3 H 1S -0.00367 0.00000 0.00003 0.00000 0.21422 26 2S -0.00877 0.00000 0.00020 0.00000 0.12574 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00020 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 2S 0.18361 27 3PX 0.00000 0.00049 28 3PY 0.00000 0.00000 0.00051 29 3PZ 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98814 3 2PX 1.99223 4 2PY 1.98763 5 2PZ 1.98910 6 3S 1.42212 7 3PX 1.25611 8 3PY 0.82065 9 3PZ 0.97002 10 4S 0.49369 11 4PX 0.74121 12 4PY 0.17258 13 4PZ 0.32834 14 5XX -0.02986 15 5YY 0.00256 16 5ZZ -0.01011 17 5XY 0.00000 18 5XZ 0.00121 19 5YZ 0.03962 20 2 H 1S 0.50033 21 2S 0.40206 22 3PX 0.00462 23 3PY 0.00547 24 3PZ 0.00560 25 3 H 1S 0.50033 26 2S 0.40206 27 3PX 0.00462 28 3PY 0.00547 29 3PZ 0.00560 Condensed to atoms (all electrons): 1 2 3 1 S 15.597563 0.283141 0.283141 2 H 0.283141 0.650793 -0.015857 3 H 0.283141 -0.015857 0.650793 Mulliken charges: 1 1 S -0.163845 2 H 0.081923 3 H 0.081923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 APT charges: 1 1 S -0.071015 2 H 0.035508 3 H 0.035508 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 43.6208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3993 Tot= 1.3993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5007 YY= -12.1634 ZZ= -13.4973 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4469 YY= 1.8904 ZZ= 0.5565 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6031 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5842 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0474 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.8415 YYYY= -21.9876 ZZZZ= -23.7464 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7754 XXZZ= -7.9769 YYZZ= -6.7513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.284164742823D+01 E-N=-9.746124708537D+02 KE= 3.980759085226D+02 Symmetry A1 KE= 3.218109362778D+02 Symmetry A2 KE= 1.312539565698D-34 Symmetry B1 KE= 3.854201990168D+01 Symmetry B2 KE= 3.772295234306D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -88.887385 120.978765 2 (A1)--O -7.951138 18.500898 3 (B2)--O -5.915864 17.506860 4 (A1)--O -5.912660 17.512143 5 (B1)--O -5.905508 17.527892 6 (A1)--O -0.746588 2.163427 7 (B2)--O -0.449633 1.354616 8 (A1)--O -0.367291 1.750234 9 (B1)--O -0.261809 1.743118 10 (B2)--V 0.021288 1.190378 11 (A1)--V 0.057909 1.433278 12 (B2)--V 0.312572 1.881739 13 (A1)--V 0.326932 1.404971 14 (A1)--V 0.345260 2.113950 15 (B1)--V 0.365098 2.253158 16 (B2)--V 0.674464 2.009930 17 (A1)--V 0.693996 2.157344 18 (A2)--V 0.734755 2.209066 19 (B1)--V 0.745456 2.221512 20 (A1)--V 0.754850 2.331451 21 (A1)--V 1.012471 2.578420 22 (B2)--V 1.175288 2.788630 23 (B2)--V 1.983444 2.836825 24 (A2)--V 2.033175 2.931028 25 (B1)--V 2.114250 3.018574 26 (A1)--V 2.167538 3.115090 27 (A1)--V 2.676638 4.550956 28 (B2)--V 2.799733 4.289380 29 (A1)--V 4.001787 12.716609 Total kinetic energy from orbitals= 3.980759085226D+02 Exact polarizability: 11.218 0.000 17.576 0.000 0.000 15.737 Approx polarizability: 14.042 0.000 25.604 0.000 0.000 21.776 ******************************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 Analyzing the SCF density Job title: H2S optimised Storage needed: 2759 in NPA, 3479 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.08374 2 S 1 S Cor( 2S) 1.99955 -8.54657 3 S 1 S Val( 3S) 1.74878 -0.74030 4 S 1 S Ryd( 4S) 0.00449 0.39602 5 S 1 S Ryd( 5S) 0.00000 3.93159 6 S 1 px Cor( 2p) 2.00000 -5.90176 7 S 1 px Val( 3p) 1.99124 -0.26190 8 S 1 px Ryd( 4p) 0.00645 0.36327 9 S 1 py Cor( 2p) 1.99993 -5.91036 10 S 1 py Val( 3p) 1.09493 -0.19862 11 S 1 py Ryd( 4p) 0.00918 0.35174 12 S 1 pz Cor( 2p) 1.99993 -5.90761 13 S 1 pz Val( 3p) 1.44006 -0.22109 14 S 1 pz Ryd( 4p) 0.00098 0.35009 15 S 1 dxy Ryd( 3d) 0.00000 0.80277 16 S 1 dxz Ryd( 3d) 0.00121 0.80639 17 S 1 dyz Ryd( 3d) 0.01118 1.21218 18 S 1 dx2y2 Ryd( 3d) 0.00191 0.94922 19 S 1 dz2 Ryd( 3d) 0.00211 0.85993 20 H 2 S Val( 1S) 0.84099 -0.11041 21 H 2 S Ryd( 2S) 0.00045 0.67062 22 H 2 px Ryd( 2p) 0.00055 2.00833 23 H 2 py Ryd( 2p) 0.00098 2.32340 24 H 2 pz Ryd( 2p) 0.00106 2.28194 25 H 3 S Val( 1S) 0.84099 -0.11041 26 H 3 S Ryd( 2S) 0.00045 0.67062 27 H 3 px Ryd( 2p) 0.00055 2.00833 28 H 3 py Ryd( 2p) 0.00098 2.32340 29 H 3 pz Ryd( 2p) 0.00106 2.28194 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -0.31192 9.99941 6.27502 0.03750 16.31192 H 2 0.15596 0.00000 0.84099 0.00305 0.84404 H 3 0.15596 0.00000 0.84099 0.00305 0.84404 ======================================================================= * Total * 0.00000 9.99941 7.95700 0.04359 18.00000 Natural Population -------------------------------------------------------- Core 9.99941 ( 99.9941% of 10) Valence 7.95700 ( 99.4625% of 8) Natural Minimal Basis 17.95641 ( 99.7578% of 18) Natural Rydberg Basis 0.04359 ( 0.2422% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.75)3p( 4.53)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 17.99557 0.00443 5 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99941 ( 99.994% of 10) Valence Lewis 7.99616 ( 99.952% of 8) ================== ============================ Total Lewis 17.99557 ( 99.975% of 18) ----------------------------------------------------- Valence non-Lewis 0.00179 ( 0.010% of 18) Rydberg non-Lewis 0.00265 ( 0.015% of 18) ================== ============================ Total non-Lewis 0.00443 ( 0.025% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99874) BD ( 1) S 1 - H 2 ( 57.86%) 0.7607* S 1 s( 15.66%)p 5.34( 83.69%)d 0.04( 0.65%) 0.0000 0.0001 0.3939 -0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 0.7006 -0.0641 0.0000 -0.5845 0.0177 0.0000 0.0000 -0.0708 -0.0281 0.0258 ( 42.14%) 0.6491* H 2 s( 99.80%)p 0.00( 0.20%) 0.9990 0.0007 0.0000 -0.0336 0.0300 2. (1.99874) BD ( 1) S 1 - H 3 ( 57.86%) 0.7607* S 1 s( 15.66%)p 5.34( 83.69%)d 0.04( 0.65%) 0.0000 -0.0001 -0.3939 0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 0.7006 -0.0641 0.0000 0.5845 -0.0177 0.0000 0.0000 -0.0708 0.0281 -0.0258 ( 42.14%) 0.6491* H 3 s( 99.80%)p 0.00( 0.20%) -0.9990 -0.0007 0.0000 -0.0336 -0.0300 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. (1.99955) 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. (1.99993) 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. (1.99993) 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. (1.99978) LP ( 1) S 1 s( 68.90%)p 0.45( 31.08%)d 0.00( 0.03%) 0.0000 0.0000 0.8298 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5574 0.0105 0.0000 0.0000 0.0000 -0.0002 -0.0159 9. (1.99890) 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 0.9981 0.0568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0246 0.0000 0.0000 0.0000 10. (0.00001) RY*( 1) S 1 s( 0.18%)p 1.02( 0.19%)d99.99( 99.63%) 11. (0.00000) RY*( 2) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 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( 99.99%)d 0.00( 0.01%) 14. (0.00001) RY*( 5) S 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 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( 0.06%)d99.99( 99.94%) 17. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 1.01%)d97.99( 98.99%) 18. (0.00000) RY*( 9) S 1 s( 99.54%)p 0.00( 0.31%)d 0.00( 0.15%) 19. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 20. (0.00056) RY*( 1) H 2 s( 70.22%)p 0.42( 29.78%) 0.0075 0.8379 0.0000 -0.2088 -0.5042 21. (0.00055) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00018) RY*( 3) H 2 s( 28.57%)p 2.50( 71.43%) -0.0214 0.5341 0.0000 0.1237 0.8361 23. (0.00002) RY*( 4) H 2 s( 1.41%)p69.71( 98.59%) 24. (0.00056) RY*( 1) H 3 s( 70.22%)p 0.42( 29.78%) 0.0075 0.8379 0.0000 0.2088 -0.5042 25. (0.00055) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 26. (0.00018) RY*( 3) H 3 s( 28.57%)p 2.50( 71.43%) -0.0214 0.5341 0.0000 -0.1237 0.8361 27. (0.00002) RY*( 4) H 3 s( 1.41%)p69.71( 98.59%) 28. (0.00089) BD*( 1) S 1 - H 2 ( 42.14%) 0.6491* S 1 s( 15.66%)p 5.34( 83.69%)d 0.04( 0.65%) 0.0000 -0.0001 -0.3939 0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7006 0.0641 0.0000 0.5845 -0.0177 0.0000 0.0000 0.0708 0.0281 -0.0258 ( 57.86%) -0.7607* H 2 s( 99.80%)p 0.00( 0.20%) -0.9990 -0.0007 0.0000 0.0336 -0.0300 29. (0.00089) BD*( 1) S 1 - H 3 ( 42.14%) 0.6491* S 1 s( 15.66%)p 5.34( 83.69%)d 0.04( 0.65%) 0.0000 0.0001 0.3939 -0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7006 0.0641 0.0000 -0.5845 0.0177 0.0000 0.0000 0.0708 -0.0281 0.0258 ( 57.86%) -0.7607* H 3 s( 99.80%)p 0.00( 0.20%) 0.9990 0.0007 0.0000 0.0336 0.0300 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 2 133.7 90.0 131.7 90.0 2.0 -- -- -- 2. BD ( 1) S 1 - H 3 133.7 270.0 131.7 270.0 2.0 -- -- -- 8. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 2) S 1 -- -- 90.0 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 4. CR ( 2) S 1 / 20. RY*( 1) H 2 0.64 9.65 0.070 4. CR ( 2) S 1 / 24. RY*( 1) H 3 0.64 9.65 0.070 9. LP ( 2) S 1 / 21. RY*( 2) H 2 0.81 2.27 0.038 9. LP ( 2) S 1 / 25. RY*( 2) H 3 0.81 2.27 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2S) 1. BD ( 1) S 1 - H 2 1.99874 -0.57057 2. BD ( 1) S 1 - H 3 1.99874 -0.57057 3. CR ( 1) S 1 2.00000 -88.08374 4. CR ( 2) S 1 1.99955 -8.54650 20(v),24(v) 5. CR ( 3) S 1 2.00000 -5.90176 6. CR ( 4) S 1 1.99993 -5.91036 7. CR ( 5) S 1 1.99993 -5.90760 8. LP ( 1) S 1 1.99978 -0.63732 9. LP ( 2) S 1 1.99890 -0.26428 21(v),25(v) 10. RY*( 1) S 1 0.00001 0.96467 11. RY*( 2) S 1 0.00000 3.93152 12. RY*( 3) S 1 0.00000 0.36530 13. RY*( 4) S 1 0.00000 0.33879 14. RY*( 5) S 1 0.00001 0.34773 15. RY*( 6) S 1 0.00000 0.80277 16. RY*( 7) S 1 0.00000 0.80673 17. RY*( 8) S 1 0.00000 1.18751 18. RY*( 9) S 1 0.00000 0.39703 19. RY*( 10) S 1 0.00000 0.83221 20. RY*( 1) H 2 0.00056 1.10753 21. RY*( 2) H 2 0.00055 2.00833 22. RY*( 3) H 2 0.00018 1.74214 23. RY*( 4) H 2 0.00002 2.42139 24. RY*( 1) H 3 0.00056 1.10753 25. RY*( 2) H 3 0.00055 2.00833 26. RY*( 3) H 3 0.00018 1.74214 27. RY*( 4) H 3 0.00002 2.42139 28. BD*( 1) S 1 - H 2 0.00089 0.22935 29. BD*( 1) S 1 - H 3 0.00089 0.22935 ------------------------------- Total Lewis 17.99557 ( 99.9754%) Valence non-Lewis 0.00179 ( 0.0099%) Rydberg non-Lewis 0.00265 ( 0.0147%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -76.5010 -74.5188 -67.1206 -0.0064 0.0028 0.0065 Low frequencies --- 1223.4468 2693.5440 2713.2350 Diagonal vibrational polarizability: 0.0000000 0.0315525 0.1135608 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1223.4468 2693.5440 2713.2350 Red. masses -- 1.0396 1.0357 1.0400 Frc consts -- 0.9168 4.4272 4.5108 IR Inten -- 4.9306 6.7169 8.6313 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.03 0.00 2 1 0.00 -0.49 -0.51 0.00 0.52 -0.48 0.00 -0.51 0.49 3 1 0.00 0.49 -0.51 0.00 -0.52 -0.48 0.00 -0.51 -0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 33.98772 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.85896 6.83448 12.69344 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 14.78313 12.67307 6.82351 Rotational constants (GHZ): 308.03077 264.06429 142.17904 Zero-point vibrational energy 39657.6 (Joules/Mol) 9.47838 (Kcal/Mol) Vibrational temperatures: 1760.26 3875.40 3903.74 (Kelvin) Zero-point correction= 0.015105 (Hartree/Particle) Thermal correction to Energy= 0.017953 Thermal correction to Enthalpy= 0.018897 Thermal correction to Gibbs Free Energy= -0.004459 Sum of electronic and zero-point Energies= -399.376519 Sum of electronic and thermal Energies= -399.373671 Sum of electronic and thermal Enthalpies= -399.372727 Sum of electronic and thermal Free Energies= -399.396083 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.265 6.153 49.156 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.501 Rotational 0.889 2.981 12.617 Vibrational 9.488 0.192 0.038 Q Log10(Q) Ln(Q) Total Bot 0.112409D+03 2.050801 4.722144 Total V=0 0.996543D+09 8.998496 20.719803 Vib (Bot) 0.113108D-06 -6.946507 -15.994922 Vib (V=0) 0.100274D+01 0.001189 0.002737 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.778822D+07 6.891438 15.868123 Rotational 0.127605D+03 2.105869 4.848943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000222243 -0.000314467 0.000000000 2 1 -0.000070627 0.000285681 0.000000000 3 1 0.000292870 0.000028786 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314467 RMS 0.000188999 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000293929 RMS 0.000240925 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.27033 R2 -0.00146 0.27033 A1 0.00855 0.00855 0.18001 ITU= 0 Eigenvalues --- 0.17839 0.27049 0.27179 Angle between quadratic step and forces= 1.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078042 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.41D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54572 0.00029 0.00000 0.00109 0.00109 2.54681 R2 2.54572 0.00029 0.00000 0.00109 0.00109 2.54681 A1 1.61721 0.00004 0.00000 0.00010 0.00010 1.61732 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000241 0.000300 YES Maximum Displacement 0.000843 0.001800 YES RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-3.222173D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3471 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.3471 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 92.6596 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-122|Freq|RB3LYP|6-31G(d,p)|H2S1|YG1417|23-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||H2S optimised||0,1|S,-0.7813002824,-0.4539896486,0.|H,-1. 040187636,0.8680378871,0.|H,0.5513161001,-0.256725754,0.||Version=EM64 W-G09RevD.01|State=1-A1|HF=-399.3916239|RMSD=2.419e-010|RMSF=1.890e-00 4|ZeroPoint=0.0151048|Thermal=0.0179526|Dipole=0.3177329,0.4495817,0.| DipoleDeriv=0.0168535,0.0938345,0.,0.0938345,0.0833106,0.,0.,0.,-0.313 2105,0.054853,-0.083233,0.,0.0342156,-0.1049351,0.,0.,0.,0.1566053,-0. 0717066,-0.0106015,0.,-0.1280501,0.0216245,0.,0.,0.,0.1566053|Polar=16 .9632601,-0.8666292,16.3494811,0.,0.,11.2183581|PG=C02V [C2(S1),SGV(H2 )]|NImag=0||0.28982544,0.00787556,0.29540321,0.,0.,-0.00041994,-0.0307 9074,0.02170154,0.,0.03786652,0.05124833,-0.26182358,0.,-0.04888783,0. 26010808,0.,0.,0.00020997,0.,0.,-0.00021088,-0.25903470,-0.02957710,0. ,-0.00707578,-0.00236049,0.,0.26611048,-0.05912389,-0.03357962,0.,0.02 718630,0.00171550,0.,0.03193759,0.03186412,0.,0.,0.00020997,0.,0.,0.00 000091,0.,0.,-0.00021088||0.00022224,0.00031447,0.,0.00007063,-0.00028 568,0.,-0.00029287,-0.00002879,0.|||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 10:13:48 2018.