Entering Gaussian System, Link 0=g03 Input=H2_STO-3G.com Output=H2_STO-3G.log Initial command: /home/edwin/G03_dir/g03/l1.exe /home/edwin/scr/Gau-7789.inp -scrdir=/home/edwin/scr/ Entering Link 1 = /home/edwin/G03_dir/g03/l1.exe PID= 7790. 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 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 12-Jan-2006 ****************************************** %mem=10MW -------- #RHF/Gen -------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=7,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; -- H2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0. 0.37072 H 0. 0. -0.37072 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.370720 2 1 0 0.000000 0.000000 -0.370720 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 0.370720 2 1 0 0.000000 0.000000 -0.370720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1824.3578293 1824.3578293 General basis read from cards: (5D, 7F) There are 1 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 1 symmetry adapted basis functions of B1U symmetry. There are 0 symmetry adapted basis functions of B2U symmetry. There are 0 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 2 basis functions, 6 primitive gaussians, 2 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7137154838 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 2 RedAO= T NBF= 1 0 0 0 0 1 0 0 NBsUse= 2 1.00D-06 NBFU= 1 0 0 0 0 1 0 0 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 3.43D+00 ExpMxC= 3.43D+00 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 (SGG) Virtual (SGU) The electronic state of the initial guess is 1-SGG. 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= 418787. SCF Done: E(RHF) = -1.11668219676 A.U. after 1 cycles Convg = 0.0000D+00 -V/T = 1.9298 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.57796 Alpha virt. eigenvalues -- 0.66966 Condensed to atoms (all electrons): 1 2 1 H 0.602798 0.397202 2 H 0.397202 0.602798 Mulliken atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4.7895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8478 YY= -1.8478 ZZ= -1.4263 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1405 YY= -0.1405 ZZ= 0.2810 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.5304 YYYY= -1.5304 ZZZZ= -2.4155 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.5101 XXZZ= -0.6686 YYZZ= -0.6686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.137154837883D-01 E-N=-3.705813712833D+00 KE= 1.200934899608D+00 Symmetry AG KE= 1.200934899608D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 1\1\GINC-BRAINBUG\SP\RHF\Gen\H2\EDWIN\12-Jan-2006\0\\#RHF/GEN\\H2\\0,1 \H,0,0.,0.,0.37072\H,0,0.,0.,-0.37072\\Version=IA32L-G03RevC.02\State= 1-SGG\HF=-1.1166822\RMSD=0.000e+00\Dipole=0.,0.,0.\PG=D*H [C*(H1.H1)]\ \@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jan 12 20:21:58 2006.