Entering Link 1 = C:\G03W\l1.exe PID= 2208. 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. 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 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 03-Feb-2009 ****************************************** %chk=gabriele_uliana_H20_optimised_631gdp %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=1/1; 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=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.99683 B2 0.99683 A1 103.9905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9968 estimate D2E/DX2 ! ! R2 R(1,3) 0.9968 estimate D2E/DX2 ! ! A1 A(2,1,3) 103.9905 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 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.996830 3 1 0 0.967260 0.000000 -0.240995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.996830 0.000000 3 H 0.996830 1.570924 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 0.122755 2 1 0 0.000000 0.785462 -0.491020 3 1 0 0.000000 -0.785462 -0.491020 --------------------------------------------------------------------- Rotational constants (GHZ): 749.4265406 406.3981271 263.5049684 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 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. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8306167398 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 25 RedAO= T NBF= 12 2 4 7 NBsUse= 25 1.00D-06 NBFU= 12 2 4 7 Harris functional with IExCor= 402 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= 402 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) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (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= 1771641. 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) = -76.4179840200 A.U. after 9 cycles Convg = 0.2697D-08 -V/T = 2.0092 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (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 -- -19.14286 -0.98409 -0.50410 -0.36851 -0.28970 Alpha virt. eigenvalues -- 0.05647 0.13979 0.74545 0.78402 0.88934 Alpha virt. eigenvalues -- 0.89135 1.01434 1.16727 1.52714 1.53994 Alpha virt. eigenvalues -- 1.64396 2.19632 2.23518 2.38437 2.60695 Alpha virt. eigenvalues -- 2.62856 2.96852 3.25167 3.49783 3.67635 Condensed to atoms (all electrons): 1 2 3 1 O 8.069955 0.271640 0.271640 2 H 0.271640 0.447551 -0.025809 3 H 0.271640 -0.025809 0.447551 Mulliken atomic charges: 1 1 O -0.613236 2 H 0.306618 3 H 0.306618 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): = 19.5248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0470 Tot= 2.0470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2035 YY= -4.2405 ZZ= -5.9956 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3903 YY= 1.5727 ZZ= -0.1824 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1106 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2719 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2671 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2055 YYYY= -6.4073 ZZZZ= -6.5097 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2216 XXZZ= -2.0110 YYZZ= -1.7838 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.830616739754D+00 E-N=-1.982286683557D+02 KE= 7.572237707434D+01 Symmetry A1 KE= 6.763491579620D+01 Symmetry A2 KE= 2.251043336049D-35 Symmetry B1 KE= 4.599623383472D+00 Symmetry B2 KE= 3.487837894661D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.024474371 0.000000000 0.019124740 2 1 0.002334963 0.000000000 -0.028210684 3 1 -0.026809334 0.000000000 0.009085944 ------------------------------------------------------------------- Cartesian Forces: Max 0.028210684 RMS 0.016889642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028210684 RMS 0.023173489 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 0.48250 R2 0.00000 0.48250 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.48250 0.48250 RFO step: Lambda=-3.39419032D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05062595 RMS(Int)= 0.00051302 Iteration 2 RMS(Cart)= 0.00043227 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88374 -0.02821 0.00000 -0.05806 -0.05806 1.82568 R2 1.88374 -0.02821 0.00000 -0.05806 -0.05806 1.82568 A1 1.81498 -0.00440 0.00000 -0.02692 -0.02692 1.78806 Item Value Threshold Converged? Maximum Force 0.028211 0.000450 NO RMS Force 0.023173 0.000300 NO Maximum Displacement 0.051456 0.001800 NO RMS Displacement 0.050416 0.001200 NO Predicted change in Energy=-1.709766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004583 0.000000 0.003582 2 1 0 0.017587 0.000000 0.969601 3 1 0 0.945090 0.000000 -0.217347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.966106 0.000000 3 H 0.966106 1.506355 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 0.121010 2 1 0 0.000000 0.753178 -0.484040 3 1 0 0.000000 -0.753178 -0.484040 --------------------------------------------------------------------- Rotational constants (GHZ): 771.1972546 441.9846028 280.9614323 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 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. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1151703627 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 25 RedAO= T NBF= 12 2 4 7 NBsUse= 25 1.00D-06 NBFU= 12 2 4 7 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 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= 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= 1771641. 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) = -76.4196948734 A.U. after 9 cycles Convg = 0.8959D-08 -V/T = 2.0078 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002533458 0.000000000 0.001979692 2 1 -0.002034673 0.000000000 -0.000007090 3 1 -0.000498785 0.000000000 -0.001972602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533458 RMS 0.001438266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003714144 RMS 0.002144547 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= 1.00D+00 RLast= 8.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.47702 R2 -0.00548 0.47702 A1 0.02968 0.02968 0.17335 Eigenvalues --- 0.16756 0.47734 0.48250 RFO step: Lambda=-7.83217898D-05. Quartic linear search produced a step of -0.02488. Iteration 1 RMS(Cart)= 0.01200357 RMS(Int)= 0.00008898 Iteration 2 RMS(Cart)= 0.00008095 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 1.82568 -0.00003 0.00144 -0.00304 -0.00159 1.82408 R2 1.82568 -0.00003 0.00144 -0.00304 -0.00159 1.82408 A1 1.78806 0.00371 0.00067 0.02110 0.02177 1.80983 Item Value Threshold Converged? Maximum Force 0.003714 0.000450 NO RMS Force 0.002145 0.000300 NO Maximum Displacement 0.012149 0.001800 NO RMS Displacement 0.011963 0.001200 NO Predicted change in Energy=-4.075031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.009183 0.000000 0.007176 2 1 0 0.011667 0.000000 0.972436 3 1 0 0.946410 0.000000 -0.223776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965263 0.000000 3 H 0.965263 1.518113 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 0.119259 2 1 0 0.000000 0.759056 -0.477035 3 1 0 0.000000 -0.759056 -0.477035 --------------------------------------------------------------------- Rotational constants (GHZ): 794.0110523 435.1651458 281.1036659 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 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. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1201061905 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 25 RedAO= T NBF= 12 2 4 7 NBsUse= 25 1.00D-06 NBFU= 12 2 4 7 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (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= 1771641. SCF Done: E(RB+HF-LYP) = -76.4197365738 A.U. after 7 cycles Convg = 0.1383D-08 -V/T = 2.0078 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004764 0.000000000 0.000003723 2 1 -0.000074575 0.000000000 0.000090525 3 1 0.000069811 0.000000000 -0.000094248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094248 RMS 0.000055326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136456 RMS 0.000107920 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= 1.02D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.47725 R2 -0.00525 0.47725 A1 0.02882 0.02882 0.16855 Eigenvalues --- 0.16317 0.47738 0.48250 RFO step: Lambda=-3.79222181D-08. Quartic linear search produced a step of 0.03462. Iteration 1 RMS(Cart)= 0.00049603 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82408 0.00009 -0.00006 0.00020 0.00014 1.82423 R2 1.82408 0.00009 -0.00006 0.00020 0.00014 1.82423 A1 1.80983 0.00014 0.00075 0.00001 0.00077 1.81060 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-6.494705D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9653 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9653 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 103.6956 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.009183 0.000000 0.007176 2 1 0 0.011667 0.000000 0.972436 3 1 0 0.946410 0.000000 -0.223776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965263 0.000000 3 H 0.965263 1.518113 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 0.119259 2 1 0 0.000000 0.759056 -0.477035 3 1 0 0.000000 -0.759056 -0.477035 --------------------------------------------------------------------- Rotational constants (GHZ): 794.0110523 435.1651458 281.1036659 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13802 -0.99738 -0.51493 -0.37112 -0.29198 Alpha virt. eigenvalues -- 0.06536 0.15124 0.75673 0.80563 0.89134 Alpha virt. eigenvalues -- 0.89360 1.01555 1.17554 1.52961 1.53732 Alpha virt. eigenvalues -- 1.64348 2.23880 2.26853 2.45016 2.64080 Alpha virt. eigenvalues -- 2.66713 3.02784 3.30727 3.53178 3.69274 Condensed to atoms (all electrons): 1 2 3 1 O 8.041863 0.283948 0.283948 2 H 0.283948 0.439666 -0.028494 3 H 0.283948 -0.028494 0.439666 Mulliken atomic charges: 1 1 O -0.609760 2 H 0.304880 3 H 0.304880 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): = 19.0916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0436 Tot= 2.0436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1377 YY= -4.2991 ZZ= -5.9746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3339 YY= 1.5047 ZZ= -0.1708 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1621 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2980 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1937 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1252 YYYY= -6.1235 ZZZZ= -6.2912 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1265 XXZZ= -1.9559 YYZZ= -1.7369 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.120106190461D+00 E-N=-1.988511759587D+02 KE= 7.582668255186D+01 Symmetry A1 KE= 6.767598861107D+01 Symmetry A2 KE= 2.285537771565D-35 Symmetry B1 KE= 4.592930893610D+00 Symmetry B2 KE= 3.557763047177D+00 Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.96526318 B2=0.96526318 A1=103.69556664 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d,p)|H2O1|PCUSER|03-Feb-2009|0||# opt b 3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|O,0.009182 8709,0.,0.0071756706|H,0.0116672751,0.,0.9724356485|H,0.9464098244,0., -0.2237759148||Version=IA32W-G03RevE.01|State=1-A1|HF=-76.4197366|RMSD =1.383e-009|RMSF=5.533e-005|Thermal=0.|Dipole=0.6335191,0.,0.4950439|P G=C02V [C2(O1),SGV(H2)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 03 12:17:32 2009.