Entering Gaussian System, Link 0=/opt/g03b02/g03/g03 Initial command: /opt/g03b02/g03/l1.exe /jobfs/k29/850029.sc0/Gau-5366189.inp -scrdir=/jobfs/k29/850029.sc0/ Entering Link 1 = /opt/g03b02/g03/l1.exe PID= 5366190. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.02, 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, 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., Pittsburgh PA, 2003. ************************************************** Gaussian 03: DEC-AXP-OSF/1-G03RevB.02 16-Apr-2003 27-May-2003 ************************************************** %chk=h2o.chk %mem=13107200 ------------------------------------------------------ #n hf 6-31G* scf=direct opt freq test maxdisk=13107200 ------------------------------------------------------ 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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; ----- water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 h o 1 oh h 2 oh 1 hoh Variables: oh 1. hoh 104. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(2,3) 1.0 estimate D2E/DX2 ! ! A1 A(1,2,3) 104.0 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 1 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.000000 3 1 0 0.970296 0.000000 1.241922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.000000 0.000000 3 H 1.576022 1.000000 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 1 0 0.000000 0.788011 -0.492529 2 8 0 0.000000 0.000000 0.123132 3 1 0 0.000000 -0.788011 -0.492529 --------------------------------------------------------------------- Rotational constants (GHZ): 744.8408786 403.7734600 261.8346024 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8026030910 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 10 1 3 5 NBsUse= 19 1.00D-06 NBFU= 10 1 3 5 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) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (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= 861097. SCF Done: E(RHF) = -76.0054880454 A.U. after 10 cycles Convg = 0.4311D-08 -V/T = 2.0045 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) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.56897 -1.32128 -0.68325 -0.56421 -0.49548 Alpha virt. eigenvalues -- 0.20107 0.29198 1.00203 1.10433 1.14838 Alpha virt. eigenvalues -- 1.16766 1.36852 1.43390 2.02924 2.04416 Alpha virt. eigenvalues -- 2.07441 2.56989 2.87213 3.94762 Condensed to atoms (all electrons): 1 2 3 1 H 0.332960 0.255483 -0.017727 2 O 0.255483 8.347601 0.255483 3 H -0.017727 0.255483 0.332960 Mulliken atomic charges: 1 1 H 0.429283 2 O -0.858567 3 H 0.429283 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 19.5093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2678 Tot= 2.2678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3143 YY= -4.0721 ZZ= -5.9760 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5268 YY= 1.7154 ZZ= -0.1885 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4314 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3587 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3059 YYYY= -5.7986 ZZZZ= -6.3458 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1571 XXZZ= -2.0026 YYZZ= -1.6206 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.802603090967D+00 E-N=-1.980141278922D+02 KE= 7.566431675251D+01 Symmetry A1 KE= 6.767620242987D+01 Symmetry A2 KE= 6.110286470736D-35 Symmetry B1 KE= 4.565746483668D+00 Symmetry B2 KE= 3.422367838964D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000248473 0.000000000 0.049812723 2 8 0.048024488 0.000000000 -0.037520842 3 1 -0.048272961 0.000000000 -0.012291881 ------------------------------------------------------------------- Cartesian Forces: Max 0.049812723 RMS 0.031049965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049812723 RMS 0.040672821 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 0.47688 R2 0.00000 0.47688 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.47688 0.47688 RFO step: Lambda=-1.01899353D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07299544 RMS(Int)= 0.00009115 Iteration 2 RMS(Cart)= 0.00008748 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 1.88973 -0.04981 0.00000 -0.10227 -0.10227 1.78746 R2 1.88973 -0.04981 0.00000 -0.10227 -0.10227 1.78746 A1 1.81514 -0.00047 0.00000 -0.00276 -0.00276 1.81238 Item Value Threshold Converged? Maximum Force 0.049813 0.000450 NO RMS Force 0.040673 0.000300 NO Maximum Displacement 0.077225 0.001800 NO RMS Displacement 0.072952 0.001200 NO Predicted change in Energy=-5.201584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.018269 0.000000 0.040866 2 8 0 0.016964 0.000000 0.986746 3 1 0 0.935063 0.000000 1.214310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.945881 0.000000 3 H 1.489121 0.945881 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 1 0 0.000000 0.744561 -0.466696 2 8 0 0.000000 0.000000 0.116674 3 1 0 0.000000 -0.744561 -0.466696 --------------------------------------------------------------------- Rotational constants (GHZ): 829.5809189 452.2743253 292.6993138 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3066280562 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 10 1 3 5 NBsUse= 19 1.00D-06 NBFU= 10 1 3 5 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) (A1) (A2) (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= 861097. SCF Done: E(RHF) = -76.0106565789 A.U. after 11 cycles Convg = 0.5798D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003228634 0.000000000 -0.002497291 2 8 0.001586600 0.000000000 -0.001239587 3 1 0.001642034 0.000000000 0.003736879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003736879 RMS 0.002037835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005777195 RMS 0.003907447 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= 9.94D-01 RLast= 1.45D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.49378 R2 0.01690 0.49378 A1 0.02833 0.02833 0.16362 Eigenvalues --- 0.15906 0.47688 0.51525 RFO step: Lambda=-1.89399518D-04. Quartic linear search produced a step of -0.04138. Iteration 1 RMS(Cart)= 0.02005490 RMS(Int)= 0.00021777 Iteration 2 RMS(Cart)= 0.00017730 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 1.78746 0.00249 0.00423 -0.00205 0.00218 1.78964 R2 1.78746 0.00249 0.00423 -0.00205 0.00218 1.78964 A1 1.81238 0.00578 0.00011 0.03433 0.03445 1.84683 Item Value Threshold Converged? Maximum Force 0.005777 0.000450 NO RMS Force 0.003907 0.000300 NO Maximum Displacement 0.020905 0.001800 NO RMS Displacement 0.019976 0.001200 NO Predicted change in Energy=-1.061188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.008376 0.000000 0.034816 2 8 0 0.023380 0.000000 0.981734 3 1 0 0.938540 0.000000 1.225372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947036 0.000000 3 H 1.510837 0.947036 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 1 0 0.000000 0.755418 -0.456926 2 8 0 0.000000 0.000000 0.114231 3 1 0 0.000000 -0.755418 -0.456926 --------------------------------------------------------------------- Rotational constants (GHZ): 865.4379400 439.3665414 291.4187374 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2906043949 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 10 1 3 5 NBsUse= 19 1.00D-06 NBFU= 10 1 3 5 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) (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= 861097. SCF Done: E(RHF) = -76.0107436058 A.U. after 8 cycles Convg = 0.7662D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000568591 0.000000000 -0.000176570 2 8 -0.000877472 0.000000000 0.000685556 3 1 0.000308880 0.000000000 -0.000508986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877472 RMS 0.000465342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001022452 RMS 0.000605956 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= 8.20D-01 RLast= 3.46D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.49633 R2 0.01945 0.49633 A1 0.03483 0.03483 0.19299 Eigenvalues --- 0.18564 0.47688 0.52313 RFO step: Lambda=-1.05825773D-06. Quartic linear search produced a step of -0.14315. Iteration 1 RMS(Cart)= 0.00290911 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000573 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 1.78964 0.00017 -0.00031 0.00102 0.00070 1.79034 R2 1.78964 0.00017 -0.00031 0.00102 0.00070 1.79034 A1 1.84683 -0.00102 -0.00493 -0.00069 -0.00563 1.84120 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.002866 0.001800 NO RMS Displacement 0.002912 0.001200 NO Predicted change in Energy=-2.954281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.009801 0.000000 0.035369 2 8 0 0.022147 0.000000 0.982697 3 1 0 0.938348 0.000000 1.223855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947408 0.000000 3 H 1.508210 0.947408 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 1 0 0.000000 0.754105 -0.458804 2 8 0 0.000000 0.000000 0.114701 3 1 0 0.000000 -0.754105 -0.458804 --------------------------------------------------------------------- Rotational constants (GHZ): 858.3671794 440.8982991 291.2819864 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2877043098 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 10 1 3 5 NBsUse= 19 1.00D-06 NBFU= 10 1 3 5 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) (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= 861097. SCF Done: E(RHF) = -76.0107464982 A.U. after 8 cycles Convg = 0.1515D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005455 0.000000000 0.000099084 2 8 0.000102916 0.000000000 -0.000080406 3 1 -0.000097460 0.000000000 -0.000018677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102916 RMS 0.000063902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099004 RMS 0.000081137 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= 9.79D-01 RLast= 5.71D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.50781 R2 0.03093 0.50781 A1 0.01994 0.01994 0.18889 Eigenvalues --- 0.18663 0.47688 0.54100 RFO step: Lambda=-3.14779195D-08. Quartic linear search produced a step of -0.03336. Iteration 1 RMS(Cart)= 0.00011658 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79034 -0.00010 -0.00002 -0.00016 -0.00019 1.79015 R2 1.79034 -0.00010 -0.00002 -0.00016 -0.00019 1.79015 A1 1.84120 0.00001 0.00019 -0.00008 0.00010 1.84131 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.919844D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9474 -DE/DX = -0.0001 ! ! R2 R(2,3) 0.9474 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 105.4932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.009801 0.000000 0.035369 2 8 0 0.022147 0.000000 0.982697 3 1 0 0.938348 0.000000 1.223855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947408 0.000000 3 H 1.508210 0.947408 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 1 0 0.000000 0.754105 -0.458804 2 8 0 0.000000 0.000000 0.114701 3 1 0 0.000000 -0.754105 -0.458804 --------------------------------------------------------------------- Rotational constants (GHZ): 858.3671794 440.8982991 291.2819864 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55790 -1.34609 -0.71421 -0.57079 -0.49821 Alpha virt. eigenvalues -- 0.21300 0.30684 1.03163 1.13338 1.16803 Alpha virt. eigenvalues -- 1.17839 1.38508 1.43121 2.02057 2.03060 Alpha virt. eigenvalues -- 2.06724 2.63551 2.96563 3.97765 Condensed to atoms (all electrons): 1 2 3 1 H 0.316209 0.267903 -0.018483 2 O 0.267903 8.332936 0.267903 3 H -0.018483 0.267903 0.316209 Mulliken atomic charges: 1 1 H 0.434371 2 O -0.868742 3 H 0.434371 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.8121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1991 Tot= 2.1991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2059 YY= -4.1056 ZZ= -6.0008 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4351 YY= 1.6652 ZZ= -0.2300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4304 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3872 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3550 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1843 YYYY= -5.3643 ZZZZ= -5.9900 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0171 XXZZ= -1.9088 YYZZ= -1.5811 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.287704309838D+00 E-N=-1.990818161270D+02 KE= 7.585930066940D+01 Symmetry A1 KE= 6.776030355593D+01 Symmetry A2 KE= 6.073946477738D-35 Symmetry B1 KE= 4.551619578858D+00 Symmetry B2 KE= 3.547377534616D+00 Final structure in terms of initial Z-matrix: H O,1,oh H,2,oh,1,hoh Variables: oh=0.94740819 hoh=105.49324145 Test job not archived. 1\1\GINC-SC9\FOpt\RHF\6-31G(d)\H2O1\RGB501\27-May-2003\0\\#N HF 6-31G* SCF=DIRECT OPT FREQ TEST MAXDISK=13107200\\water\\0,1\H,-0.1027309324 ,0.,-0.8767107731\O,-0.0903856152,0.,0.070616982\H,0.8258158544,0.,0.3 117749168\\Version=DEC-AXP-OSF/1-G03RevB.02\State=1-A1\HF=-76.0107465\ RMSD=1.515e-09\RMSF=6.390e-05\Dipole=0.6817766,0.,-0.5326622\PG=C02V [ C2(O1),SGV(H2)]\\@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 11.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue May 27 18:02:33 2003. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check Test GenChk RHF/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=13107200/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ----- water ----- Redundant internal coordinates taken from checkpoint file: h2o.chk Charge = 0 Multiplicity = 1 H,0,-0.1027309324,0.,-0.8767107731 O,0,-0.0903856152,0.,0.070616982 H,0,0.8258158544,0.,0.3117749168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9474 calculate D2E/DX2 analytically ! ! R2 R(2,3) 0.9474 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 105.4932 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 1 0 -0.102731 0.000000 -0.876711 2 8 0 -0.090386 0.000000 0.070617 3 1 0 0.825816 0.000000 0.311775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947408 0.000000 3 H 1.508210 0.947408 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 1 0 0.000000 0.754105 -0.458804 2 8 0 0.000000 0.000000 0.114701 3 1 0 0.000000 -0.754105 -0.458804 --------------------------------------------------------------------- Rotational constants (GHZ): 858.3671794 440.8982991 291.2819864 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2877043098 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 10 1 3 5 NBsUse= 19 1.00D-06 NBFU= 10 1 3 5 Initial guess read from the checkpoint file: h2o.chk Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (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= 861097. SCF Done: E(RHF) = -76.0107464982 A.U. after 1 cycles Convg = 0.2163D-09 -V/T = 2.0020 S**2 = 0.0000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 838422. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 838620. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 7 vectors were produced by pass 5. 2 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 55 with in-core refinement. Isotropic polarizability for W= 0.000000 4.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55790 -1.34609 -0.71421 -0.57079 -0.49821 Alpha virt. eigenvalues -- 0.21300 0.30684 1.03163 1.13338 1.16803 Alpha virt. eigenvalues -- 1.17839 1.38508 1.43121 2.02057 2.03060 Alpha virt. eigenvalues -- 2.06724 2.63551 2.96563 3.97765 Condensed to atoms (all electrons): 1 2 3 1 H 0.316209 0.267903 -0.018483 2 O 0.267903 8.332936 0.267903 3 H -0.018483 0.267903 0.316209 Mulliken atomic charges: 1 1 H 0.434371 2 O -0.868742 3 H 0.434371 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.300204 2 O -0.600408 3 H 0.300204 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 18.8121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1991 Tot= 2.1991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2059 YY= -4.1056 ZZ= -6.0008 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4351 YY= 1.6652 ZZ= -0.2300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4304 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3872 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3550 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1843 YYYY= -5.3643 ZZZZ= -5.9900 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0171 XXZZ= -1.9088 YYZZ= -1.5811 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.287704309838D+00 E-N=-1.990818161362D+02 KE= 7.585930067487D+01 Symmetry A1 KE= 6.776030356341D+01 Symmetry A2 KE= 7.081091277341D-35 Symmetry B1 KE= 4.551619570543D+00 Symmetry B2 KE= 3.547377540913D+00 Exact polarizability: 2.778 0.000 6.680 0.000 0.000 4.809 Approx polarizability: 2.363 0.000 5.341 0.000 0.000 4.006 Full mass-weighted force constant matrix: Low frequencies --- -0.0014 -0.0014 0.0021 37.0780 38.8833 42.1770 Low frequencies --- 1826.8476 4069.2290 4187.4005 Diagonal vibrational polarizability: 0.0000000 0.0890997 0.8943174 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000001 -7.1739062 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 -- 1826.8476 4069.2290 4187.4005 Red. masses -- 1.0823 1.0455 1.0828 Frc consts -- 2.1281 10.2002 11.1868 IR Inten -- 107.2412 18.1938 58.0540 Raman Activ -- 5.7277 75.5731 39.1097 Depolar (P) -- 0.5300 0.1830 0.7500 Depolar (U) -- 0.6928 0.3094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.43 0.56 0.00 0.58 -0.40 0.00 -0.56 0.43 2 8 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.07 0.00 3 1 0.00 -0.43 0.56 0.00 -0.58 -0.40 0.00 -0.56 -0.43 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2.10253 4.09333 6.19586 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) 41.19508 21.15976 13.97931 Rotational constants (GHZ): 858.36718 440.89830 291.28199 Zero-point vibrational energy 60312.6 (Joules/Mol) 14.41505 (Kcal/Mol) Vibrational temperatures: 2628.42 5854.71 6024.73 (Kelvin) Zero-point correction= 0.022972 (Hartree/Particle) Thermal correction to Energy= 0.025806 Thermal correction to Enthalpy= 0.026750 Thermal correction to Gibbs Free Energy= 0.005375 Sum of electronic and zero-point Energies= -75.987775 Sum of electronic and thermal Energies= -75.984941 Sum of electronic and thermal Enthalpies= -75.983997 Sum of electronic and thermal Free Energies= -76.005372 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.193 5.985 44.988 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.376 Vibrational 14.416 0.023 0.003 Q Log10(Q) Ln(Q) Total Bot 0.337125D-02 -2.472209 -5.692472 Total V=0 0.124190D+09 8.094087 18.637324 Vib (Bot) 0.271499D-10 -10.566231 -24.329647 Vib (V=0) 0.100015D+01 0.000064 0.000148 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.413310D+02 1.616276 3.721614 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005455 0.000000000 0.000099083 2 8 0.000102915 0.000000000 -0.000080406 3 1 -0.000097460 0.000000000 -0.000018677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102915 RMS 0.000063902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099004 RMS 0.000081137 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 0.61247 R2 -0.00684 0.61247 A1 0.02846 0.02846 0.19150 Eigenvalues --- 0.18763 0.60950 0.61931 Angle between quadratic step and forces= 20.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010480 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79034 -0.00010 0.00000 -0.00017 -0.00017 1.79017 R2 1.79034 -0.00010 0.00000 -0.00017 -0.00017 1.79017 A1 1.84120 0.00001 0.00000 0.00011 0.00011 1.84132 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.739491D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9474 -DE/DX = -0.0001 ! ! R2 R(2,3) 0.9474 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 105.4932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Test job not archived. 1\1\GINC-SC9\Freq\RHF\6-31G(d)\H2O1\RGB501\27-May-2003\0\\#N GEOM=ALLC HECK GUESS=READ SCRF=CHECK TEST GENCHK RHF/6-31G(D) FREQ\\water\\0,1\H ,-0.1027309324,0.,-0.8767107731\O,-0.0903856152,0.,0.070616982\H,0.825 8158544,0.,0.3117749168\\Version=DEC-AXP-OSF/1-G03RevB.02\State=1-A1\H F=-76.0107465\RMSD=2.163e-10\RMSF=6.390e-05\Dipole=0.6817766,0.,-0.532 6622\DipoleDeriv=0.3237257,0.,0.0562116,0.,0.3991571,0.,0.0160812,0.,0 .1777289,-0.4930295,0.,-0.0337911,0.,-0.7983143,0.,-0.0337911,0.,-0.50 98796,0.1693038,0.,-0.0224205,0.,0.3991571,0.,0.0177099,0.,0.3321508\P olar=5.518072,0.,2.7783196,0.9079276,0.,5.9708156\PolarDeriv=0.1635494 ,0.,-0.040303,-1.2604472,0.,0.5220232,0.,-0.1046965,0.,0.,-1.6555124,0 .,-0.3286164,0.,0.1933138,-0.6388773,0.,-7.5832755,-7.0829374,0.,0.237 6248,-0.6903557,0.,-1.4453651,0.,-1.4763117,0.,0.,1.1534211,0.,-0.2703 393,0.,-0.1856528,-0.9077687,0.,6.9333797,6.9193879,0.,-0.1973217,1.95 08028,0.,0.923342,0.,1.5810082,0.,0.,0.5020913,0.,0.5989557,0.,-0.0076 61,1.5466461,0.,0.6498959\HyperPolar=21.3498372,0.,0.2118356,0.,6.4397 666,0.,-0.1655042,0.733188,0.,-23.6929164\PG=C02V [C2(O1),SGV(H2)]\NIm ag=0\\0.06030874,0.,0.00005634,0.02309313,0.,0.61195994,-0.06028526,0. ,-0.03375316,0.62909410,0.,-0.00006025,0.,0.,0.00012051,0.03890227,0., -0.59913712,0.12164006,0.,0.68975065,-0.00002348,0.,0.01066003,-0.5688 0884,0.,-0.16054233,0.56883232,0.,0.00000391,0.,0.,-0.00006025,0.,0.,0 .00005634,-0.06199540,0.,-0.01282282,-0.08788690,0.,-0.09061353,0.1498 8230,0.,0.10343636\\0.00000546,0.,-0.00009908,-0.00010292,0.,0.0000804 1,0.00009746,0.,0.00001868\\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue May 27 18:02:42 2003. ============================================================================= Resource usage: CPU time: 00:00:13 JobId: 850029.sc0 Elapsed time: 00:00:23 Project: k29 Requested time: 00:10:00 Service Units: 0.02 Max physical memory: 21MB Max virtual memory: 378MB Requested memory: 500MB Max jobfs disk use: 0.0GB Rquested jobfs: 0.1GB =============================================================================