Entering Gaussian System, Link 0=g03 Initial command: /usr/local/g03/g03/l1.exe /tmp/rrl581a/Gau-1662087.inp -scrdir=/tmp/rrl581a/ Entering Link 1 = /usr/local/g03/g03/l1.exe PID= 1662288. 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: SGI64-G03RevC.02 12-Jun-2004 24-May-2005 ****************************************** --------------------------------------------- # HF/STO-3G SCF=tight 6D 10F Gfinput PUNCH=MO --------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,8=22,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1,10=32/99; --------------------- CH4, very small BASIS --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 R H 1 R 2 T H 1 R 2 T 3 T 1 H 1 R 2 T 3 T -1 Variables: R 1.08335 T 109.47122 5 tetrahedral angles replaced. 5 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083346 3 1 0 1.021388 0.000000 -0.361115 4 1 0 -0.510694 0.884548 -0.361115 5 1 0 -0.510694 -0.884548 -0.361115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083346 0.000000 3 H 1.083346 1.769097 0.000000 4 H 1.083346 1.769097 1.769097 0.000000 5 H 1.083346 1.769097 1.769097 1.769097 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.625470 0.625470 0.625470 3 1 0 -0.625470 -0.625470 0.625470 4 1 0 0.625470 -0.625470 -0.625470 5 1 0 -0.625470 0.625470 -0.625470 --------------------------------------------------------------------- Rotational constants (GHZ): 160.2245103 160.2245103 160.2245103 Standard basis: STO-3G (6D, 10F) AO basis set in the form of general basis input: 1 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 2 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 3 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 4 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 5 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** There are 3 symmetry adapted basis functions of A symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. There are 2 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 9 basis functions, 27 primitive gaussians, 9 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.5179104506 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 9 RedAO= T NBF= 3 2 2 2 NBsUse= 9 1.00D-06 NBFU= 3 2 2 2 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (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= 820606. SCF Done: E(RHF) = -39.7268632959 A.U. after 6 cycles Convg = 0.4489D-09 -V/T = 2.0066 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.02972 -0.91192 -0.52036 -0.52036 -0.52036 Alpha virt. eigenvalues -- 0.71892 0.71892 0.71892 0.76055 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.719091 0.385793 0.385793 0.385793 0.385793 2 H 0.385793 0.608396 -0.019918 -0.019918 -0.019918 3 H 0.385793 -0.019918 0.608396 -0.019918 -0.019918 4 H 0.385793 -0.019918 -0.019918 0.608396 -0.019918 5 H 0.385793 -0.019918 -0.019918 -0.019918 0.608396 Mulliken atomic charges: 1 1 C -0.262262 2 H 0.065565 3 H 0.065565 4 H 0.065565 5 H 0.065565 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): <R**2>= 34.2528 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= -7.8407 YY= -7.8407 ZZ= -7.8407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 0.5765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.6968 YYYY= -13.6968 ZZZZ= -13.6968 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1878 XXZZ= -4.1878 YYZZ= -4.1878 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.351791045056D+01 E-N=-1.189486275019D+02 KE= 3.946452522405D+01 Symmetry A KE= 3.363698115051D+01 Symmetry B1 KE= 1.942514691180D+00 Symmetry B2 KE= 1.942514691180D+00 Symmetry B3 KE= 1.942514691180D+00 1\1\GINC-TITAN\SP\RHF\STO-3G\C1H4\RRL581A\24-May-2005\0\\# HF/STO-3G S CF=TIGHT 6D 10F GFINPUT PUNCH=MO\\CH4, very small BASIS\\0,1\C\H,1,1.0 83346\H,1,1.083346,2,109.47122063\H,1,1.083346,2,109.47122063,3,109.47 122063,1\H,1,1.083346,2,109.47122063,3,109.47122063,-1\\Version=SGI64- G03RevC.02\State=1-A1\HF=-39.7268633\RMSD=4.489e-10\Dipole=0.,0.,0.\PG =TD [O(C1),4C3(H1)]\\@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue May 24 14:58:11 2005. (5D15.8) 1 Alpha MO OE=-0.11029715D+02 0.99192706D+00 0.38339796D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.70029972D-02-0.70029972D-02-0.70029972D-02-0.70029972D-02 2 Alpha MO OE=-0.91192068D+00 -0.22141779D+00 0.62767985D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.18057685D+00 0.18057685D+00 0.18057685D+00 0.18057685D+00 3 Alpha MO OE=-0.52036223D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.57192437D+00 0.00000000D+00 0.30085481D+00-0.30085481D+00-0.30085481D+00 0.30085481D+00 4 Alpha MO OE=-0.52036223D+00 0.00000000D+00 0.00000000D+00 0.57192437D+00 0.00000000D+00 0.00000000D+00 0.30085481D+00-0.30085481D+00 0.30085481D+00-0.30085481D+00 5 Alpha MO OE=-0.52036223D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.57192437D+00 0.30085481D+00 0.30085481D+00-0.30085481D+00-0.30085481D+00 6 Alpha MO OE= 0.71892274D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.11061236D+01 -0.61460529D+00-0.61460529D+00 0.61460529D+00 0.61460529D+00 7 Alpha MO OE= 0.71892274D+00 0.00000000D+00 0.00000000D+00 0.11061236D+01 0.00000000D+00 0.00000000D+00 -0.61460529D+00 0.61460529D+00-0.61460529D+00 0.61460529D+00 8 Alpha MO OE= 0.71892274D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.11061236D+01 0.00000000D+00 -0.61460529D+00 0.61460529D+00 0.61460529D+00-0.61460529D+00 9 Alpha MO OE= 0.76054827D+00 -0.25228866D+00 0.16319343D+01 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.66749459D+00-0.66749459D+00-0.66749459D+00-0.66749459D+00 4.422u 3.199s 0:07.93 95.9% 0+0k 374+1io 9pf+0w Tue May 24 14:58:11 CDT 2005