Entering Link 1 = C:\G03W\l1.exe PID= 4732. 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.05, 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: x86-Win32-G03RevB.05 8-Nov-2003 10-Jul-2006 ********************************************** %chk=C:\G03W\Scratch\h2-opt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ---------------------------------------------------- # rb3lyp/6-31g(d) geom=connectivity pop=full gfprint ---------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 Variables: B1 0.74279 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.742788 --------------------------------------------------------------------- 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 0.371394 2 1 0 0.000000 0.000000 -0.371394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1817.7432826 1817.7432826 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.701832739912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.701832739912 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 3 S 3 bf 3 - 3 0.000000000000 0.000000000000 -0.701832739912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -0.701832739912 0.1612777588D+00 0.1000000000D+01 There are 2 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 2 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 2 integral format. Two-electron integral symmetry is turned on. 4 basis functions, 8 primitive gaussians, 4 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7124204551 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 4 RedAO= T NBF= 2 0 0 0 0 2 0 0 NBsUse= 4 1.00D-06 NBFU= 2 0 0 0 0 2 0 0 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 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 (SGG) Virtual (SGU) (SGG) (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= 434599. SCF Done: E(RB+HF-LYP) = -1.17548238848 A.U. after 4 cycles Convg = 0.1490D-08 -V/T = 2.0282 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43396 Alpha virt. eigenvalues -- 0.10009 0.58138 1.10720 Molecular Orbital Coefficients 1 2 3 4 (SGG)--O (SGU)--V (SGG)--V (SGU)--V EIGENVALUES -- -0.43396 0.10009 0.58138 1.10720 1 1 H 1S 0.33263 0.18021 0.76491 -1.11260 2 2S 0.26698 1.63689 -0.68859 1.43268 3 2 H 1S 0.33263 -0.18021 0.76491 1.11260 4 2S 0.26698 -1.63689 -0.68859 -1.43268 DENSITY MATRIX. 1 2 3 4 1 1 H 1S 0.22129 2 2S 0.17762 0.14256 3 2 H 1S 0.22129 0.17762 0.22129 4 2S 0.17762 0.14256 0.17762 0.14256 Full Mulliken population analysis: 1 2 3 4 1 1 H 1S 0.22129 2 2S 0.11692 0.14256 3 2 H 1S 0.10020 0.09024 0.22129 4 2S 0.09024 0.12162 0.11692 0.14256 Gross orbital populations: 1 1 1 H 1S 0.52865 2 2S 0.47135 3 2 H 1S 0.52865 4 2S 0.47135 Condensed to atoms (all electrons): 1 2 1 H 0.597697 0.402303 2 H 0.402303 0.597697 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): = 5.1528 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= -2.0100 YY= -2.0100 ZZ= -1.5856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1415 YY= -0.1415 ZZ= 0.2830 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= -1.8429 YYYY= -1.8429 ZZZZ= -2.8027 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6143 XXZZ= -0.7854 YYZZ= -0.7854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.124204551400D-01 E-N=-3.636745286313D+00 KE= 1.143208017567D+00 Symmetry AG KE= 1.143208017567D+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= 5.171185693125D-33 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.43396 0.57160 2 (SGU)--V 0.10009 0.49436 3 (SGG)--V 0.58138 1.41041 4 (SGU)--V 1.10720 2.52178 Total kinetic energy from orbitals= 1.143208017567D+00 1|1|UNPC-UNK|SP|RB3LYP|6-31G(d)|H2|PCUSER|10-Jul-2006|0||# RB3LYP/6-31 G(D) GEOM=CONNECTIVITY POP=FULL GFPRINT||Title Card Required||0,1|H|H, 1,0.74278778||Version=x86-Win32-G03RevB.05|State=1-SGG|HF=-1.1754824|R MSD=1.490e-009|Dipole=0.,0.,0.|PG=D*H [C*(H1.H1)]||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Jul 10 10:55:04 2006.