Entering Gaussian System, Link 0=C:\g03w\g03.exe Input=opt.inp Output=E:\cyghome\S4\example\opt.out Initial command: c:/g03w\l1.exe .\gxx.inp E:\cyghome\S4\example\opt.out /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. 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 03, Revision D.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-G03RevD.01 13-Oct-2005 25-Mar-2010 ****************************************** ------------- #hf/6-31g opt ------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- h2o --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. -0.3 0. H 0.8 0.1 0. H -0.8 0.1 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.8944 estimate D2E/DX2 ! ! R2 R(1,3) 0.8944 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.8699 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 8 0 0.000000 -0.300000 0.000000 2 1 0 0.800000 0.100000 0.000000 3 1 0 -0.800000 0.100000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.894427 0.000000 3 H 0.894427 1.600000 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 8 0 0.000000 0.000000 0.080000 2 1 0 0.000000 0.800000 -0.320000 3 1 0 0.000000 -0.800000 -0.320000 --------------------------------------------------------------------- Rotational constants (GHZ): 1764.5236291 391.7617975 320.5850859 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.7969454344 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (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= 824251. SCF Done: E(RHF) = -75.9746491349 A.U. after 10 cycles Convg = 0.2051D-08 -V/T = 1.9966 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.53155 -1.36644 -0.78496 -0.52867 -0.49550 Alpha virt. eigenvalues -- 0.22266 0.31475 1.10638 1.17181 1.20430 Alpha virt. eigenvalues -- 1.27228 1.42579 1.66301 Condensed to atoms (all electrons): 1 2 3 1 O 8.270857 0.283794 0.283794 2 H 0.283794 0.321940 -0.024956 3 H 0.283794 -0.024956 0.321940 Mulliken atomic charges: 1 1 O -0.838445 2 H 0.419222 3 H 0.419222 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.1782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1371 Tot= 2.1371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0881 YY= -3.4174 ZZ= -6.5670 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3972 YY= 2.2734 ZZ= -0.8762 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2494 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3936 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1158 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.0626 YYYY= -4.4247 ZZZZ= -5.5216 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.9073 XXZZ= -1.7752 YYZZ= -1.6700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.796945434406D+00 E-N=-2.003623717275D+02 KE= 7.623341431749D+01 Symmetry A1 KE= 6.808017967158D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.522768057738D+00 Symmetry B2 KE= 3.630466588169D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.090029627 0.000000000 2 1 0.049161682 0.045014814 0.000000000 3 1 -0.049161682 0.045014814 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.090029627 RMS 0.043450793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064102782 RMS 0.055295057 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 0.72354 R2 0.00000 0.72354 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.72354 0.72354 RFO step: Lambda=-1.65114739D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08115202 RMS(Int)= 0.00718788 Iteration 2 RMS(Cart)= 0.00784186 RMS(Int)= 0.00002278 Iteration 3 RMS(Cart)= 0.00001515 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 1.69022 0.06410 0.00000 0.08662 0.08662 1.77684 R2 1.69022 0.06410 0.00000 0.08662 0.08662 1.77684 A1 2.21430 -0.03089 0.00000 -0.17501 -0.17501 2.03929 Item Value Threshold Converged? Maximum Force 0.064103 0.000450 NO RMS Force 0.055295 0.000300 NO Maximum Displacement 0.116393 0.001800 NO RMS Displacement 0.082317 0.001200 NO Predicted change in Energy=-8.632486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.361592 0.000000 2 1 0 0.801031 0.130796 0.000000 3 1 0 -0.801031 0.130796 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.940264 0.000000 3 H 0.940264 1.602061 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 8 0 0.000000 0.000000 0.098478 2 1 0 0.000000 0.801031 -0.393911 3 1 0 0.000000 -0.801031 -0.393911 --------------------------------------------------------------------- Rotational constants (GHZ): 1164.4788116 390.7544205 292.5768520 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3350527754 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 824251. SCF Done: E(RHF) = -75.9845742677 A.U. after 10 cycles Convg = 0.3346D-08 -V/T = 1.9992 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.020914274 0.000000000 2 1 0.001996912 0.010457137 0.000000000 3 1 -0.001996912 0.010457137 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020914274 RMS 0.008589953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013971179 RMS 0.009970310 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= 1.15D+00 RLast= 2.14D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.72699 R2 0.00345 0.72699 A1 0.03625 0.03625 0.13257 Eigenvalues --- 0.12820 0.72354 0.73481 RFO step: Lambda=-9.38968221D-04. Quartic linear search produced a step of 0.32165. Iteration 1 RMS(Cart)= 0.06137650 RMS(Int)= 0.00300053 Iteration 2 RMS(Cart)= 0.00298909 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000133 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 1.77684 0.00718 0.02786 -0.01059 0.01727 1.79411 R2 1.77684 0.00718 0.02786 -0.01059 0.01727 1.79411 A1 2.03929 -0.01397 -0.05629 -0.07066 -0.12695 1.91234 Item Value Threshold Converged? Maximum Force 0.013971 0.000450 NO RMS Force 0.009970 0.000300 NO Maximum Displacement 0.069404 0.001800 NO RMS Displacement 0.062784 0.001200 NO Predicted change in Energy=-8.943994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.398319 0.000000 2 1 0 0.775652 0.149160 0.000000 3 1 0 -0.775652 0.149160 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949405 0.000000 3 H 0.949405 1.551304 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 8 0 0.000000 0.000000 0.109496 2 1 0 0.000000 0.775652 -0.437983 3 1 0 0.000000 -0.775652 -0.437983 --------------------------------------------------------------------- Rotational constants (GHZ): 941.9172047 416.7428775 288.9150064 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2591646679 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 824251. SCF Done: E(RHF) = -75.9852517953 A.U. after 9 cycles Convg = 0.3781D-08 -V/T = 1.9996 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.003820251 0.000000000 2 1 0.003313576 -0.001910125 0.000000000 3 1 -0.003313576 -0.001910125 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003820251 RMS 0.002207337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006227981 RMS 0.003827274 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= 7.58D-01 RLast= 1.29D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.69267 R2 -0.03088 0.69267 A1 0.04616 0.04616 0.17167 Eigenvalues --- 0.16313 0.67034 0.72354 RFO step: Lambda=-2.91586331D-05. Quartic linear search produced a step of -0.25249. Iteration 1 RMS(Cart)= 0.01885539 RMS(Int)= 0.00021799 Iteration 2 RMS(Cart)= 0.00019226 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 1.79411 0.00161 -0.00436 0.00444 0.00008 1.79420 R2 1.79411 0.00161 -0.00436 0.00444 0.00008 1.79420 A1 1.91234 0.00623 0.03205 0.00245 0.03450 1.94684 Item Value Threshold Converged? Maximum Force 0.006228 0.000450 NO RMS Force 0.003827 0.000300 NO Maximum Displacement 0.017696 0.001800 NO RMS Displacement 0.018764 0.001200 NO Predicted change in Energy=-1.126974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.389360 0.000000 2 1 0 0.785017 0.144680 0.000000 3 1 0 -0.785017 0.144680 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949447 0.000000 3 H 0.949447 1.570033 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 8 0 0.000000 0.000000 0.106808 2 1 0 0.000000 0.785017 -0.427232 3 1 0 0.000000 -0.785017 -0.427232 --------------------------------------------------------------------- Rotational constants (GHZ): 989.9178120 406.8594991 288.3476571 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2546949818 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (B1) (A1) (A1) (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= 824251. SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cycles Convg = 0.5518D-08 -V/T = 1.9996 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.000204091 0.000000000 2 1 0.000175579 0.000102046 0.000000000 3 1 -0.000175579 0.000102046 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204091 RMS 0.000117443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202570 RMS 0.000166067 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= 9.52D-01 RLast= 3.45D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.70642 R2 -0.01712 0.70642 A1 0.03906 0.03906 0.17957 Eigenvalues --- 0.17365 0.69522 0.72354 RFO step: Lambda=-1.14982012D-07. Quartic linear search produced a step of 0.00440. Iteration 1 RMS(Cart)= 0.00021754 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 1.79420 0.00020 0.00000 0.00029 0.00029 1.79449 R2 1.79420 0.00020 0.00000 0.00029 0.00029 1.79449 A1 1.94684 0.00003 0.00015 -0.00013 0.00002 1.94686 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-5.955308D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9494 -DE/DX = 0.0002 ! ! R2 R(1,3) 0.9494 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 111.5457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.389360 0.000000 2 1 0 0.785017 0.144680 0.000000 3 1 0 -0.785017 0.144680 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949447 0.000000 3 H 0.949447 1.570033 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 8 0 0.000000 0.000000 0.106808 2 1 0 0.000000 0.785017 -0.427232 3 1 0 0.000000 -0.785017 -0.427232 --------------------------------------------------------------------- Rotational constants (GHZ): 989.9178120 406.8594991 288.3476571 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55345 -1.35263 -0.72649 -0.54826 -0.49831 Alpha virt. eigenvalues -- 0.20703 0.30295 1.10555 1.16146 1.16716 Alpha virt. eigenvalues -- 1.20462 1.38900 1.67612 Condensed to atoms (all electrons): 1 2 3 1 O 8.283193 0.264000 0.264000 2 H 0.264000 0.358334 -0.027930 3 H 0.264000 -0.027930 0.358334 Mulliken atomic charges: 1 1 O -0.811193 2 H 0.405596 3 H 0.405596 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.9632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.5005 Tot= 2.5005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1943 YY= -3.8980 ZZ= -6.3021 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3961 YY= 1.9001 ZZ= -0.5040 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4815 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4285 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3161 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1680 YYYY= -5.3068 ZZZZ= -6.0217 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0278 XXZZ= -1.8986 YYZZ= -1.6658 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.254694981840D+00 E-N=-1.991372367266D+02 KE= 7.601540869059D+01 Symmetry A1 KE= 6.795870559292D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.555254341443D+00 Symmetry B2 KE= 3.501448756233D+00 1|1|UNPC-UNK|FOpt|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31g opt|| h2o||0,1|O,0.,-0.3893603065,0.|H,0.7850165247,0.1446801533,0.|H,-0.785 0165247,0.1446801533,0.||Version=IA32W-G03RevD.01|State=1-A1|HF=-75.98 53591|RMSD=5.518e-009|RMSF=1.174e-004|Thermal=0.|Dipole=0.,0.9837669,0 .|PG=C02V [C2(O1),SGV(H2)]||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:20:53 2010.