Entering Gaussian System, Link 0=g03 Input=C7sp.g03 Output=C7sp.log Initial command: /usr/local/intel/g03/l1.exe /scr/hashi/Gau-6060.inp -scrdir=/scr/hashi/ Entering Link 1 = /usr/local/intel/g03/l1.exe PID= 6061. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 9-Mar-2006 ****************************************** -------------------- # HF/STO-3G Pop=Full -------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; --- H2O --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R H 1 R 2 A Variables: R 0.9896 A 99.997 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 0.989600 3 1 0 0.974575 0.000000 -0.171791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.989600 0.000000 3 H 0.989600 1.516122 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 8 0 0.000000 0.000000 0.127224 2 1 0 0.000000 0.758061 -0.508898 3 1 0 0.000000 -0.758061 -0.508898 --------------------------------------------------------------------- Rotational constants (GHZ): 697.6956176 436.3086595 268.4387051 Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9048492453 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00D-06 NBFU= 4 0 1 2 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+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) The electronic state of the initial guess is 1-A1. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 419409. Convergence on energy, delta-E=-8.69D-06 SCF Done: E(RHF) = -74.9659008620 A.U. after 4 cycles Convg = 0.1176D-03 -V/T = 2.0060 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.25160 -1.25747 -0.59367 -0.45978 -0.39261 Alpha virt. eigenvalues -- 0.58164 0.69241 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O EIGENVALUES -- -20.25160 -1.25747 -0.59367 -0.45978 -0.39261 1 1 O 1S 0.99422 -0.23377 0.00000 -0.10404 0.00000 2 2S 0.02584 0.84450 0.00000 0.53813 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 1.00000 4 2PY 0.00000 0.00000 0.61270 0.00000 0.00000 5 2PZ -0.00416 -0.12281 0.00000 0.75580 0.00000 6 2 H 1S -0.00558 0.15558 0.44928 -0.29515 0.00000 7 3 H 1S -0.00558 0.15558 -0.44928 -0.29515 0.00000 6 7 (A1)--V (B2)--V EIGENVALUES -- 0.58164 0.69241 1 1 O 1S -0.12579 0.00000 2 2S 0.81981 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.95964 5 2PZ -0.76363 0.00000 6 2 H 1S -0.76902 -0.81450 7 3 H 1S -0.76902 0.81450 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.10788 2 2S -0.45542 2.00687 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.75081 5 2PZ -0.10812 0.60579 0.00000 0.00000 1.17266 6 2 H 1S -0.02243 -0.05516 0.00000 0.55055 -0.48431 7 3 H 1S -0.02243 -0.05516 0.00000 -0.55055 -0.48431 6 7 6 2 H 1S 0.62640 7 3 H 1S -0.18101 0.62640 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.10788 2 2S -0.10780 2.00687 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.75081 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.17266 6 2 H 1S -0.00112 -0.02503 0.00000 0.16109 0.11891 7 3 H 1S -0.00112 -0.02503 0.00000 0.16109 0.11891 6 7 6 2 H 1S 0.62640 7 3 H 1S -0.04542 0.62640 Gross orbital populations: 1 1 1 O 1S 1.99784 2 2S 1.84900 3 2PX 2.00000 4 2PY 1.07300 5 2PZ 1.41049 6 2 H 1S 0.83483 7 3 H 1S 0.83483 Condensed to atoms (all electrons): 1 2 3 1 O 7.822624 0.253853 0.253853 2 H 0.253853 0.626399 -0.045418 3 H 0.253853 -0.045418 0.626399 Mulliken atomic charges: 1 1 O -0.330331 2 H 0.165165 3 H 0.165165 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): = 18.2710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7092 Tot= 1.7092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1258 YY= -4.4864 ZZ= -5.3328 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8108 YY= 0.8286 ZZ= -0.0178 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1745 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0193 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5313 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2655 YYYY= -6.7346 ZZZZ= -5.2218 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8086 XXZZ= -1.4602 YYZZ= -1.7394 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.904849245278D+00 E-N=-1.963492349450D+02 KE= 7.451817314364D+01 Symmetry A1 KE= 6.651664698713D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 5.057462452019D+00 Symmetry B2 KE= 2.944063704495D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.25160 28.66073 2 (A1)--O -1.25747 2.37613 3 (B2)--O -0.59367 1.47203 4 (A1)--O -0.45978 2.22146 5 (B1)--O -0.39261 2.52873 6 (A1)--V 0.58164 2.73930 7 (B2)--V 0.69241 2.70360 Total kinetic energy from orbitals= 7.451817314364D+01 1\1\GINC-HPC01\SP\RHF\STO-3G\H2O1\HASHI\09-Mar-2006\0\\# HF/STO-3G POP =FULL\\H2O\\0,1\O\H,1,0.9896\H,1,0.9896,2,99.997\\Version=IA32L-G03Rev C.02\State=1-A1\HF=-74.9659009\RMSD=1.176e-04\Dipole=0.5151226,0.,0.43 22621\PG=C02V [C2(O1),SGV(H2)]\\@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 9 19:34:45 2006.