Entering Link 1 = C:\G03W\l1.exe PID= 3064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 28-Jan-2009 ****************************************** %chk=hcrawford_sh2_opt %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- # opt b3lyp/lanl2mb pop=npa geom=connectivity --------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7; 99/9=1/99; ---------------- SH2 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S H 1 B1 H 1 B2 2 A1 Variables: B1 1.31 B2 1.31 A1 109.5 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.31 estimate D2E/DX2 ! ! R2 R(1,3) 1.31 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.310000 3 1 0 1.234860 0.000000 -0.437287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.310000 0.000000 3 H 1.310000 2.139601 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 0.084007 2 1 0 0.000000 1.069800 -0.672054 3 1 0 0.000000 -1.069800 -0.672054 --------------------------------------------------------------------- Rotational constants (GHZ): 466.2733372 219.0768638 149.0474509 Standard basis: LANL2MB (5D, 7F) There are 3 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 6 basis functions, 18 primitive gaussians, 6 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.0947500060 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 10 NPrTT= 90 LenC2= 11 LenP2D= 90. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 6 RedAO= T NBF= 3 0 1 2 NBsUse= 6 1.00D-06 NBFU= 3 0 1 2 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.38D-01 ExpMax= 4.95D+00 ExpMxC= 4.95D+00 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) Virtual (B2) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 integrals in memory in canonical form, NReq= 1680888. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -11.2316181278 A.U. after 8 cycles Convg = 0.1869D-09 -V/T = 3.3415 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) Virtual (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.78704 -0.51210 -0.34150 -0.27931 Alpha virt. eigenvalues -- 0.20350 0.20681 Condensed to atoms (all electrons): 1 2 3 1 S 5.691000 0.340584 0.340584 2 H 0.340584 0.487755 -0.014423 3 H 0.340584 -0.014423 0.487755 Mulliken atomic charges: 1 1 S -0.372168 2 H 0.186084 3 H 0.186084 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 42.4739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1537 Tot= 2.1537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9772 YY= -11.4600 ZZ= -14.1552 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1130 YY= 2.4041 ZZ= -0.2911 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3294 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4049 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3970 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.4682 YYYY= -24.7432 ZZZZ= -24.4293 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.3952 XXZZ= -7.9165 YYZZ= -7.5420 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.094750006000D+00 E-N=-3.193213983377D+01 KE= 4.796725943005D+00 Symmetry A1 KE= 2.147150215796D+00 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.404351722659D+00 Symmetry B2 KE= 1.245224004550D+00 ******************************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: SH2 Optimisation Storage needed: 144 in NPA ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Val( 3S) 1.74561 -0.58575 2 S 1 px Val( 3p) 2.00000 -0.27931 3 S 1 py Val( 3p) 1.10235 -0.19092 4 S 1 pz Val( 3p) 1.54984 -0.23874 5 H 2 S Val( 1S) 0.80110 -0.10746 6 H 3 S Val( 1S) 0.80110 -0.10746 [ 10 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -0.39780 10.00000 6.39780 0.00000 16.39780 H 2 0.19890 0.00000 0.80110 0.00000 0.80110 H 3 0.19890 0.00000 0.80110 0.00000 0.80110 ======================================================================= * Total * 0.00000 10.00000 8.00000 0.00000 18.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 18.00000 (100.0000% of 18) Natural Rydberg Basis 0.00000 ( 0.0000% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.75)3p( 4.65) H 2 1S( 0.80) H 3 1S( 0.80) NBO analysis skipped by request. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 10 NPrTT= 90 LenC2= 11 LenP2D= 90. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.104018751 0.000000000 -0.073513185 2 1 0.018266581 0.000000000 0.084501542 3 1 0.085752170 0.000000000 -0.010988357 ------------------------------------------------------------------- Cartesian Forces: Max 0.104018751 RMS 0.058852401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084501542 RMS 0.073769552 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.28975 R2 0.00000 0.28975 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.28975 0.28975 RFO step: Lambda=-5.15143217D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.12575839 RMS(Int)= 0.00819432 Iteration 2 RMS(Cart)= 0.01250234 RMS(Int)= 0.00004424 Iteration 3 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47554 0.08450 0.00000 0.18106 0.18106 2.65660 R2 2.47554 0.08450 0.00000 0.18106 0.18106 2.65660 A1 1.91114 -0.04522 0.00000 -0.15633 -0.15633 1.75481 Item Value Threshold Converged? Maximum Force 0.084502 0.000450 NO RMS Force 0.073770 0.000300 NO Maximum Displacement 0.146568 0.001800 NO RMS Displacement 0.128119 0.001200 NO Predicted change in Energy=-2.621444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.077561 0.000000 -0.054814 2 1 0 0.032210 0.000000 1.346704 3 1 0 1.280211 0.000000 -0.419176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.405810 0.000000 3 H 1.405810 2.162369 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 0.099836 2 1 0 0.000000 1.081184 -0.798687 3 1 0 0.000000 -1.081184 -0.798687 --------------------------------------------------------------------- Rotational constants (GHZ): 330.1377500 214.4877487 130.0168702 Standard basis: LANL2MB (5D, 7F) There are 3 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 6 basis functions, 18 primitive gaussians, 6 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 4.7617786150 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 10 NPrTT= 90 LenC2= 11 LenP2D= 90. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 6 RedAO= T NBF= 3 0 1 2 NBsUse= 6 1.00D-06 NBFU= 3 0 1 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) Virtual (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.38D-01 ExpMax= 4.95D+00 ExpMxC= 4.95D+00 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 1680892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -11.2549470215 A.U. after 9 cycles Convg = 0.1585D-08 -V/T = 3.3685 S**2 = 0.0000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 10 NPrTT= 90 LenC2= 11 LenP2D= 90. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.030793929 0.000000000 -0.021762997 2 1 0.009398477 0.000000000 0.019369162 3 1 0.021395452 0.000000000 0.002393835 ------------------------------------------------------------------- Cartesian Forces: Max 0.030793929 RMS 0.016155102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020873862 RMS 0.020324314 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.90D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.32266 R2 0.03290 0.32266 A1 -0.00052 -0.00052 0.15452 Eigenvalues --- 0.15452 0.28975 0.35556 RFO step: Lambda=-1.51570092D-03. Quartic linear search produced a step of 0.51066. Iteration 1 RMS(Cart)= 0.12484988 RMS(Int)= 0.00784332 Iteration 2 RMS(Cart)= 0.01083855 RMS(Int)= 0.00002215 Iteration 3 RMS(Cart)= 0.00001834 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65660 0.02004 0.09246 -0.01736 0.07510 2.73170 R2 2.65660 0.02004 0.09246 -0.01736 0.07510 2.73170 A1 1.75481 -0.02087 -0.07983 -0.09141 -0.17124 1.58357 Item Value Threshold Converged? Maximum Force 0.020874 0.000450 NO RMS Force 0.020324 0.000300 NO Maximum Displacement 0.123615 0.001800 NO RMS Displacement 0.132084 0.001200 NO Predicted change in Energy=-2.300623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.141307 0.000000 -0.099866 2 1 0 0.094394 0.000000 1.326341 3 1 0 1.281773 0.000000 -0.353762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.445552 0.000000 3 H 1.445552 2.057332 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 0.112846 2 1 0 0.000000 1.028666 -0.902766 3 1 0 0.000000 -1.028666 -0.902766 --------------------------------------------------------------------- Rotational constants (GHZ): 258.4031830 236.9480885 123.6054973 Standard basis: LANL2MB (5D, 7F) There are 3 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 6 basis functions, 18 primitive gaussians, 6 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 4.6500876493 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 10 NPrTT= 90 LenC2= 11 LenP2D= 90. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 6 RedAO= T NBF= 3 0 1 2 NBsUse= 6 1.00D-06 NBFU= 3 0 1 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) Virtual (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.38D-01 ExpMax= 4.95D+00 ExpMxC= 4.95D+00 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 1680892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -11.2574599004 A.U. after 9 cycles Convg = 0.9056D-09 -V/T = 3.3739 S**2 = 0.0000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 10 NPrTT= 90 LenC2= 11 LenP2D= 90. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002702161 0.000000000 0.001909699 2 1 -0.003416148 0.000000000 0.001967154 3 1 0.000713987 0.000000000 -0.003876853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003876853 RMS 0.002160971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010083191 RMS 0.005930167 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.09D+00 RLast= 2.02D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.27766 R2 -0.01209 0.27766 A1 0.00750 0.00750 0.18736 Eigenvalues --- 0.18595 0.26698 0.28975 RFO step: Lambda=-2.65882703D-04. Quartic linear search produced a step of -0.18972. Iteration 1 RMS(Cart)= 0.05009262 RMS(Int)= 0.00080824 Iteration 2 RMS(Cart)= 0.00060580 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73170 0.00138 -0.01425 0.01779 0.00354 2.73524 R2 2.73170 0.00138 -0.01425 0.01779 0.00354 2.73524 A1 1.58357 0.01008 0.03249 0.02144 0.05392 1.63749 Item Value Threshold Converged? Maximum Force 0.010083 0.000450 NO RMS Force 0.005930 0.000300 NO Maximum Displacement 0.053538 0.001800 NO RMS Displacement 0.049875 0.001200 NO Predicted change in Energy=-2.749311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.126705 0.000000 -0.089546 2 1 0 0.070717 0.000000 1.344352 3 1 0 1.290848 0.000000 -0.382093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.447425 0.000000 3 H 1.447425 2.114080 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 0.109866 2 1 0 0.000000 1.057040 -0.878925 3 1 0 0.000000 -1.057040 -0.878925 --------------------------------------------------------------------- Rotational constants (GHZ): 272.6116702 224.3981954 123.0832043 Standard basis: LANL2MB (5D, 7F) There are 3 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 6 basis functions, 18 primitive gaussians, 6 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 4.6374980471 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 10 NPrTT= 90 LenC2= 11 LenP2D= 90. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 6 RedAO= T NBF= 3 0 1 2 NBsUse= 6 1.00D-06 NBFU= 3 0 1 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) Virtual (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.38D-01 ExpMax= 4.95D+00 ExpMxC= 4.95D+00 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 1680892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -11.2577225093 A.U. after 8 cycles Convg = 0.2492D-08 -V/T = 3.3757 S**2 = 0.0000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 10 NPrTT= 90 LenC2= 11 LenP2D= 90. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000133474 0.000000000 -0.000094330 2 1 0.000149805 0.000000000 -0.000070374 3 1 -0.000016331 0.000000000 0.000164704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164704 RMS 0.000095162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000432178 RMS 0.000252742 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.55D-01 RLast= 5.42D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.28045 R2 -0.00930 0.28045 A1 0.00878 0.00878 0.19385 Eigenvalues --- 0.19191 0.27309 0.28975 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.04195. Iteration 1 RMS(Cart)= 0.00207550 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73524 -0.00005 -0.00015 0.00004 -0.00011 2.73513 R2 2.73524 -0.00005 -0.00015 0.00004 -0.00011 2.73513 A1 1.63749 -0.00043 -0.00226 -0.00001 -0.00227 1.63522 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000253 0.000300 YES Maximum Displacement 0.002223 0.001800 NO RMS Displacement 0.002076 0.001200 NO Predicted change in Energy=-4.847485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.127337 0.000000 -0.089993 2 1 0 0.071707 0.000000 1.343623 3 1 0 1.290491 0.000000 -0.380917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.447367 0.000000 3 H 1.447367 2.111746 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 0.109995 2 1 0 0.000000 1.055873 -0.879957 3 1 0 0.000000 -1.055873 -0.879957 --------------------------------------------------------------------- Rotational constants (GHZ): 271.9729983 224.8944480 123.1016799 Standard basis: LANL2MB (5D, 7F) There are 3 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 6 basis functions, 18 primitive gaussians, 6 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 4.6379522286 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 10 NPrTT= 90 LenC2= 11 LenP2D= 90. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 6 RedAO= T NBF= 3 0 1 2 NBsUse= 6 1.00D-06 NBFU= 3 0 1 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) Virtual (B2) (A1) 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. Keep R1 integrals in memory in canonical form, NReq= 1680892. SCF Done: E(RB+HF-LYP) = -11.2577230058 A.U. after 5 cycles Convg = 0.2657D-11 -V/T = 3.3757 S**2 = 0.0000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 10 NPrTT= 90 LenC2= 11 LenP2D= 90. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002103 0.000000000 0.000001486 2 1 -0.000000364 0.000000000 -0.000001716 3 1 -0.000001739 0.000000000 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000001192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001750 RMS 0.000001442 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.02D+00 RLast= 2.28D-03 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.27993 R2 -0.00983 0.27993 A1 0.00776 0.00776 0.18958 Eigenvalues --- 0.18811 0.27157 0.28975 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00039. Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73513 0.00000 0.00000 -0.00001 -0.00001 2.73512 R2 2.73513 0.00000 0.00000 -0.00001 -0.00001 2.73512 A1 1.63522 0.00000 0.00000 0.00000 0.00000 1.63522 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.185038D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4474 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4474 -DE/DX = 0.0 ! ! A1 A(2,1,3) 93.6912 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.127337 0.000000 -0.089993 2 1 0 0.071707 0.000000 1.343623 3 1 0 1.290491 0.000000 -0.380917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.447367 0.000000 3 H 1.447367 2.111746 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 0.109995 2 1 0 0.000000 1.055873 -0.879957 3 1 0 0.000000 -1.055873 -0.879957 --------------------------------------------------------------------- Rotational constants (GHZ): 271.9729983 224.8944480 123.1016799 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) Virtual (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.74789 -0.44604 -0.35634 -0.26709 Alpha virt. eigenvalues -- 0.09602 0.15902 Condensed to atoms (all electrons): 1 2 3 1 S 5.739819 0.312187 0.312187 2 H 0.312187 0.517748 -0.012031 3 H 0.312187 -0.012031 0.517748 Mulliken atomic charges: 1 1 S -0.364193 2 H 0.182096 3 H 0.182096 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 44.2721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1930 Tot= 2.1930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0390 YY= -11.8031 ZZ= -13.2083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3555 YY= 1.8803 ZZ= 0.4752 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6884 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3234 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.6919 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5485 YYYY= -25.4187 ZZZZ= -25.9490 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4693 XXZZ= -8.3835 YYZZ= -7.1543 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.637952228645D+00 E-N=-3.123657410950D+01 KE= 4.738767573642D+00 Symmetry A1 KE= 2.102414027192D+00 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.404351722659D+00 Symmetry B2 KE= 1.232001823792D+00 ******************************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: SH2 Optimisation Storage needed: 144 in NPA ( 6291416 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Val( 3S) 1.84618 -0.61374 2 S 1 px Val( 3p) 2.00000 -0.26709 3 S 1 py Val( 3p) 1.14216 -0.21354 4 S 1 pz Val( 3p) 1.42171 -0.22445 5 H 2 S Val( 1S) 0.79497 -0.12175 6 H 3 S Val( 1S) 0.79497 -0.12175 [ 10 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -0.41005 10.00000 6.41005 0.00000 16.41005 H 2 0.20503 0.00000 0.79497 0.00000 0.79497 H 3 0.20503 0.00000 0.79497 0.00000 0.79497 ======================================================================= * Total * 0.00000 10.00000 8.00000 0.00000 18.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 18.00000 (100.0000% of 18) Natural Rydberg Basis 0.00000 ( 0.0000% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.85)3p( 4.56) H 2 1S( 0.79) H 3 1S( 0.79) NBO analysis skipped by request. Final structure in terms of initial Z-matrix: S H,1,B1 H,1,B2,2,A1 Variables: B1=1.44736692 B2=1.44736692 A1=93.69116108 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2MB|H2S1|PCUSER|28-Jan-2009|0||# opt b3ly p/lanl2mb pop=npa geom=connectivity||SH2 Optimisation||0,1|S,-0.127336 7235,0.,-0.0899926987|H,0.0717065473,0.,1.3436225799|H,1.2904905291,0. ,-0.3809168681||Version=IA32W-G03RevE.01|State=1-A1|HF=-11.257723|RMSD =2.657e-012|RMSF=1.192e-006|Thermal=0.|Dipole=0.7045763,0.,0.4979453|P G=C02V [C2(S1),SGV(H2)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 28 13:42:29 2009.