Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2450490.cx1/Gau-28809.inp -scrdir=/tmp/pbs.2450490.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 28810. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 E.01, 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, V. Bakken, 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: EM64L-G03RevE.01 11-Sep-2007 3-Apr-2009 ****************************************** %chk=/work/alasoro/benzene/benz_cas_nonpln_s0_431g %mem=1200mb ---------------------------------------------------------------- #p CAS(6,6)/4-31G Guess=read Geom=check Pop=Full Nosymm scfcon=7 ---------------------------------------------------------------- 1/29=2,38=1/1; 2/15=1,40=1/2; 3/5=1,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,6=7,17=1000000,38=6/10; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 3 09:41:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) -- S0 -- Redundant internal coordinates taken from checkpoint file: /work/alasoro/benzene/benz_cas_nonpln_s0_431g.chk Charge = 0 Multiplicity = 1 H,0,0.4545141952,1.7597745667,-1.1569532916 C,0,0.2207911711,1.0093558662,-0.4110694133 C,0,-0.0651371158,-1.3730446,0.0046276015 C,0,1.1679730284,0.7450548328,0.7126671271 C,0,-1.2236015221,0.6268494623,-0.1674017912 C,0,-1.3226535192,-0.7524204735,0.0766323988 C,0,1.0054973315,-0.3453414373,-0.2945342384 H,0,2.0843093628,1.2922860209,0.9036767271 H,0,-2.0396442223,1.3350069162,-0.1720224554 H,0,-2.2450734404,-1.266958283,0.3066631011 H,0,1.8251672446,-0.6064346592,-0.9533724571 H,0,0.1378574864,-2.4241282121,0.1510866913 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Fri Apr 3 09:41:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.454514 1.759775 -1.156953 2 6 0 0.220791 1.009356 -0.411069 3 6 0 -0.065137 -1.373045 0.004628 4 6 0 1.167973 0.745055 0.712667 5 6 0 -1.223602 0.626849 -0.167402 6 6 0 -1.322654 -0.752420 0.076632 7 6 0 1.005497 -0.345341 -0.294534 8 1 0 2.084309 1.292286 0.903677 9 1 0 -2.039644 1.335007 -0.172022 10 1 0 -2.245073 -1.266958 0.306663 11 1 0 1.825167 -0.606435 -0.953372 12 1 0 0.137857 -2.424128 0.151087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083558 0.000000 3 C 3.381400 2.435239 0.000000 4 C 2.243693 1.493249 2.551122 0.000000 5 C 2.253620 1.513921 2.317587 2.551102 0.000000 6 C 3.315295 2.392474 1.404175 2.974927 1.404190 7 C 2.340697 1.569888 1.513912 1.493257 2.435200 8 H 2.668515 2.298109 3.540113 1.084260 3.540097 9 H 2.715022 2.296249 3.356103 3.379279 1.080479 10 H 4.311735 3.431798 2.203316 3.982703 2.203327 11 H 2.742094 2.340704 2.253598 2.243684 3.381380 12 H 4.395029 3.480188 1.080479 3.379383 3.356109 6 7 8 9 10 6 C 0.000000 7 C 2.392439 0.000000 8 H 4.058599 2.298123 0.000000 9 H 2.221094 3.480153 4.262153 0.000000 10 H 1.080982 3.431767 5.064554 2.653595 0.000000 11 H 3.315267 1.083557 2.668506 4.395051 4.311710 12 H 2.221090 2.296243 4.262253 4.356261 2.653602 11 12 11 H 0.000000 12 H 2.714932 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 6.9616104 4.7407432 3.2659727 Leave Link 202 at Fri Apr 3 09:41:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 4-31G (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 144 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2659649740 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 3 09:41:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.389D-03 NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Leave Link 302 at Fri Apr 3 09:41:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:41:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/benzene/benz_cas_nonpln_s0_431g.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 09:41:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 09:41:43 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 66 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 42 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 3493974 Integrals KEPT IN MEMORY IBUJAK length= 97284 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defining IBUGAM 2ND ORD PT ENERGY CV -0.000055 CU -0.049577 UV -0.072500 TOTAL -230.209758 ITN= 1 MaxIt= 64 E= -230.0876256721 DE=-2.30D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.1149004282 DE=-2.73D-02 Acc= 1.00D-07 Lan= 0 WARNING! : large rotation I J = 20 19 Step scaled by 6.3492001670397062E-002 ITN= 3 MaxIt= 64 E= -230.1498642819 DE=-3.50D-02 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.1574237619 DE=-7.56D-03 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.1883566563 DE=-3.09D-02 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.2079852708 DE=-1.96D-02 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.2254513214 DE=-1.75D-02 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.2338053455 DE=-8.35D-03 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.2401807297 DE=-6.38D-03 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.2452052563 DE=-5.02D-03 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.2482163771 DE=-3.01D-03 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.2498891675 DE=-1.67D-03 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.2508098530 DE=-9.21D-04 Acc= 1.00D-07 Lan= 0 ITN= 14 MaxIt= 64 E= -230.2513687740 DE=-5.59D-04 Acc= 1.00D-07 Lan= 0 ITN= 15 MaxIt= 64 E= -230.2519613161 DE=-5.93D-04 Acc= 1.00D-07 Lan= 0 ITN= 16 MaxIt= 64 E= -230.2523512644 DE=-3.90D-04 Acc= 1.00D-07 Lan= 0 ITN= 17 MaxIt= 64 E= -230.2525623967 DE=-2.11D-04 Acc= 1.00D-07 Lan= 0 ITN= 18 MaxIt= 64 E= -230.2526227651 DE=-6.04D-05 Acc= 1.00D-07 Lan= 0 ITN= 19 MaxIt= 64 E= -230.2526863235 DE=-6.36D-05 Acc= 1.00D-07 Lan= 0 ITN= 20 MaxIt= 64 E= -230.2527363492 DE=-5.00D-05 Acc= 1.00D-07 Lan= 0 ITN= 21 MaxIt= 64 E= -230.2527715050 DE=-3.52D-05 Acc= 1.00D-07 Lan= 0 ITN= 22 MaxIt= 64 E= -230.2527776771 DE=-6.17D-06 Acc= 1.00D-07 Lan= 0 ITN= 23 MaxIt= 64 E= -230.2527785059 DE=-8.29D-07 Acc= 1.00D-07 Lan= 0 ITN= 24 MaxIt= 64 E= -230.2527786910 DE=-1.85D-07 Acc= 1.00D-07 Lan= 0 ITN= 25 MaxIt= 64 E= -230.2527787288 DE=-3.78D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.2527787409 ( 135) 0.5718645 ( 110)-0.5718429 ( 124) 0.5005009 ( 147) 0.2388544 ( 162)-0.0907759 ( 146) 0.0907729 ( 156)-0.0794478 ( 29)-0.0659149 ( 11) 0.0659122 ( 19)-0.0576891 ( 41)-0.0290454 ( 102)-0.0188737 ( 42) 0.0153482 ( 116)-0.0145590 ( 129) 0.0144592 ( 12) 0.0123828 ( 123)-0.0119358 ( 62)-0.0115219 ( 33) 0.0115214 ( 60) 0.0106691 ( 31)-0.0106688 ( 87) 0.0105121 ( 47)-0.0100840 ( 45) 0.0093377 ( 28)-0.0085507 ( 157) 0.0082951 ( 140) 0.0080562 ( 73)-0.0071019 ( 6)-0.0068955 ( 134)-0.0066501 ( 163) 0.0046210 ( 119)-0.0044063 ( 78) 0.0040374 ( 36)-0.0039643 ( 56) 0.0039566 ( 26) 0.0037945 ( 120) 0.0037736 ( 58)-0.0036482 ( 145)-0.0035226 ( 172) 0.0034728 ( 154) 0.0034183 ( 137)-0.0033095 ( 138) 0.0030987 ( 107)-0.0029241 ( 52)-0.0027460 ( 122) 0.0025125 ( 106) 0.0024557 ( 39)-0.0023070 ( 164)-0.0022903 ( 24) 0.0022088 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999567D+00 2 -0.485255D-03 0.999938D+00 3 0.237772D-05 0.618475D-05 0.295030D-01 4 -0.929645D-05 -0.594769D-05 0.118017D-05 0.189467D+01 5 0.216883D-05 -0.912698D-05 -0.118170D-05 0.608386D-05 0.105110D+00 6 0.109210D-04 0.139931D-04 -0.237442D-05 -0.474134D-06 -0.384063D-05 6 6 0.197121D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:41:54 2009, MaxMem= 157286400 cpu: 9.5 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 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44 3S 0.00078 0.02383 0.00057 -0.04623 0.19893 45 3PX -0.02142 -0.00092 0.00013 0.00000 0.00000 46 3PY 0.00101 0.00688 0.00374 0.00000 0.00000 47 3PZ 0.00019 0.00275 0.04861 0.00000 0.00000 48 7 C 1S 0.00017 0.00006 0.00000 0.00000 0.00000 49 2S -0.00163 -0.00046 -0.00001 0.00000 -0.00004 50 2PX -0.00474 -0.00099 -0.00007 0.00000 -0.00020 51 2PY -0.00294 0.00003 -0.00004 0.00000 0.00000 52 2PZ 0.00017 0.00003 -0.00031 0.00000 0.00000 53 3S -0.00479 -0.00133 -0.00044 0.00008 -0.00179 54 3PX -0.01318 -0.00157 -0.00026 0.00025 -0.00433 55 3PY -0.00472 0.00080 -0.00034 0.00001 -0.00005 56 3PZ 0.00069 0.00011 -0.00028 0.00000 0.00005 57 8 H 1S 0.00008 0.00000 0.00001 0.00000 0.00000 58 2S 0.00110 0.00003 0.00029 0.00000 0.00000 59 9 H 1S 0.04746 0.03555 0.00000 0.00000 -0.00009 60 2S 0.03345 0.02568 -0.00001 0.00014 -0.00160 61 10 H 1S -0.00221 -0.00116 -0.00020 -0.00203 0.02737 62 2S -0.00292 -0.00486 -0.00034 -0.00082 0.01370 63 11 H 1S 0.00011 0.00001 0.00001 0.00000 0.00000 64 2S 0.00080 0.00019 0.00023 0.00000 0.00006 65 12 H 1S -0.00001 0.00010 0.00000 0.00000 -0.00009 66 2S 0.00027 0.00124 0.00004 0.00014 -0.00160 41 42 43 44 45 41 2PX 0.36111 42 2PY 0.00000 0.36050 43 2PZ 0.00000 0.00000 0.29378 44 3S 0.00000 0.00000 0.00000 0.31232 45 3PX 0.11607 0.00000 0.00000 0.00000 0.13702 46 3PY 0.00000 0.09602 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.14235 0.00000 0.00000 48 7 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00008 49 2S -0.00014 -0.00001 -0.00001 -0.00064 -0.00197 50 2PX -0.00054 -0.00001 -0.00005 -0.00332 -0.00395 51 2PY -0.00006 -0.00001 0.00000 -0.00065 -0.00197 52 2PZ -0.00002 0.00000 -0.00002 0.00005 -0.00047 53 3S -0.00354 0.00004 -0.00019 -0.00639 -0.00843 54 3PX -0.00669 0.00043 -0.00047 -0.01243 -0.00884 55 3PY -0.00079 -0.00015 0.00011 -0.00147 -0.00436 56 3PZ -0.00018 0.00006 -0.00064 -0.00011 -0.00138 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00001 -0.00016 -0.00014 59 9 H 1S -0.00003 -0.00033 -0.00001 -0.00103 -0.00162 60 2S -0.00033 -0.00422 -0.00014 -0.00361 -0.00235 61 10 H 1S 0.06274 0.01951 0.00395 0.04382 0.06376 62 2S 0.02965 0.00919 0.00202 0.02200 0.04431 63 11 H 1S 0.00000 0.00000 0.00000 0.00003 0.00008 64 2S 0.00021 0.00000 -0.00002 0.00038 0.00107 65 12 H 1S -0.00017 -0.00021 0.00000 -0.00103 0.00026 66 2S -0.00227 -0.00245 0.00002 -0.00361 -0.00171 46 47 48 49 50 46 3PY 0.09175 47 3PZ 0.00000 0.21624 48 7 C 1S 0.00000 0.00002 2.05374 49 2S -0.00013 -0.00015 0.00053 0.20004 50 2PX 0.00029 -0.00061 0.00000 0.00000 0.35714 51 2PY 0.00038 0.00002 0.00000 0.00000 0.00000 52 2PZ -0.00002 -0.00077 0.00000 0.00000 0.00000 53 3S -0.00022 -0.00104 -0.05895 0.24368 0.00000 54 3PX 0.00160 -0.00152 0.00000 0.00000 0.14077 55 3PY 0.00176 0.00030 0.00000 0.00000 0.00000 56 3PZ -0.00004 -0.00317 0.00000 0.00000 0.00000 57 8 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00008 58 2S -0.00002 0.00015 0.00009 -0.00122 -0.00119 59 9 H 1S -0.00227 -0.00005 0.00000 0.00000 0.00000 60 2S -0.00659 -0.00032 0.00000 0.00002 0.00012 61 10 H 1S 0.01983 0.00401 0.00000 0.00000 0.00000 62 2S 0.01370 0.00320 0.00000 0.00005 0.00022 63 11 H 1S 0.00000 -0.00003 -0.00196 0.02694 0.04867 64 2S -0.00001 -0.00024 -0.00132 0.01938 0.02176 65 12 H 1S -0.00419 -0.00001 0.00000 -0.00006 -0.00004 66 2S -0.00759 0.00005 0.00016 -0.00162 -0.00061 51 52 53 54 55 51 2PY 0.32077 52 2PZ 0.00000 0.35072 53 3S 0.00000 0.00000 0.62211 54 3PX 0.00000 0.00000 0.00000 0.18326 55 3PY 0.10338 0.00000 0.00000 0.00000 0.13632 56 3PZ 0.00000 0.13797 0.00000 0.00000 0.00000 57 8 H 1S -0.00007 -0.00011 -0.00146 -0.00220 -0.00075 58 2S -0.00119 -0.00184 -0.00371 -0.00503 -0.00068 59 9 H 1S 0.00000 0.00000 0.00003 0.00010 0.00004 60 2S 0.00001 0.00000 0.00051 0.00122 0.00025 61 10 H 1S 0.00000 0.00000 0.00004 0.00012 0.00003 62 2S 0.00000 0.00000 0.00083 0.00202 0.00006 63 11 H 1S 0.00509 0.03098 0.04353 0.05206 0.00401 64 2S 0.00254 0.01456 0.01768 0.03795 0.00387 65 12 H 1S -0.00019 -0.00001 -0.00152 -0.00007 -0.00379 66 2S -0.00222 -0.00030 -0.00584 -0.00083 -0.00774 56 57 58 59 60 56 3PZ 0.17804 57 8 H 1S -0.00218 0.21931 58 2S -0.00586 0.09505 0.10427 59 9 H 1S 0.00000 0.00000 0.00000 0.21838 60 2S -0.00003 0.00000 0.00001 0.08576 0.08414 61 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 62 2S -0.00001 0.00000 0.00001 -0.00006 0.00033 63 11 H 1S 0.03252 0.00000 -0.00024 0.00000 0.00000 64 2S 0.02529 -0.00034 -0.00121 0.00000 -0.00003 65 12 H 1S -0.00028 0.00000 0.00000 0.00000 0.00000 66 2S -0.00105 0.00000 0.00001 0.00000 -0.00008 61 62 63 64 65 61 10 H 1S 0.21893 62 2S 0.08532 0.08398 63 11 H 1S 0.00000 0.00000 0.21760 64 2S 0.00000 -0.00007 0.08775 0.08814 65 12 H 1S 0.00000 -0.00006 0.00000 -0.00010 0.21838 66 2S -0.00008 0.00033 -0.00005 0.00006 0.08576 66 66 2S 0.08413 Gross orbital populations: 1 1 1 H 1S 0.53383 2 2S 0.28167 3 2 C 1S 1.99724 4 2S 0.53860 5 2PX 0.61870 6 2PY 0.63102 7 2PZ 0.63790 8 3S 0.79907 9 3PX 0.26704 10 3PY 0.38545 11 3PZ 0.42480 12 3 C 1S 1.99638 13 2S 0.58349 14 2PX 0.65070 15 2PY 0.65765 16 2PZ 0.51713 17 3S 0.63649 18 3PX 0.24088 19 3PY 0.36119 20 3PZ 0.47286 21 4 C 1S 1.99657 22 2S 0.56376 23 2PX 0.61645 24 2PY 0.62142 25 2PZ 0.53775 26 3S 0.78638 27 3PX 0.32731 28 3PY 0.31630 29 3PZ 0.29624 30 5 C 1S 1.99638 31 2S 0.58348 32 2PX 0.63325 33 2PY 0.67398 34 2PZ 0.51823 35 3S 0.63650 36 3PX 0.31300 37 3PY 0.29273 38 3PZ 0.46919 39 6 C 1S 1.99638 40 2S 0.58988 41 2PX 0.67642 42 2PY 0.67567 43 2PZ 0.51634 44 3S 0.62187 45 3PX 0.35108 46 3PY 0.26614 47 3PZ 0.50324 48 7 C 1S 1.99724 49 2S 0.53860 50 2PX 0.65478 51 2PY 0.59714 52 2PZ 0.63571 53 3S 0.79906 54 3PX 0.41404 55 3PY 0.23464 56 3PZ 0.42858 57 8 H 1S 0.53339 58 2S 0.30289 59 9 H 1S 0.53565 60 2S 0.27849 61 10 H 1S 0.53682 62 2S 0.27534 63 11 H 1S 0.53384 64 2S 0.28167 65 12 H 1S 0.53565 66 2S 0.27848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.481232 0.383560 0.002201 -0.021641 -0.018812 0.001531 2 C 0.383560 5.536958 -0.072790 0.148156 0.311172 -0.078462 3 C 0.002201 -0.072790 5.192702 -0.052246 -0.086226 0.474434 4 C -0.021641 0.148156 -0.052246 5.531192 -0.052254 0.005360 5 C -0.018812 0.311172 -0.086226 -0.052254 5.192689 0.474437 6 C 0.001531 -0.078462 0.474434 0.005360 0.474437 5.065800 7 C -0.008371 0.127454 0.311184 0.148208 -0.072787 -0.078460 8 H -0.001799 -0.027504 0.001957 0.377414 0.001957 -0.000168 9 H -0.000098 -0.026002 0.002723 0.000051 0.385520 -0.024445 10 H -0.000075 0.003357 -0.023872 -0.000462 -0.023871 0.379894 11 H -0.002200 -0.008363 -0.018821 -0.021653 0.002201 0.001531 12 H -0.000032 0.002272 0.385519 0.000051 0.002723 -0.024442 7 8 9 10 11 12 1 H -0.008371 -0.001799 -0.000098 -0.000075 -0.002200 -0.000032 2 C 0.127454 -0.027504 -0.026002 0.003357 -0.008363 0.002272 3 C 0.311184 0.001957 0.002723 -0.023872 -0.018821 0.385519 4 C 0.148208 0.377414 0.000051 -0.000462 -0.021653 0.000051 5 C -0.072787 0.001957 0.385520 -0.023871 0.002201 0.002723 6 C -0.078460 -0.000168 -0.024445 0.379894 0.001531 -0.024442 7 C 5.536868 -0.027505 0.002272 0.003357 0.383567 -0.026002 8 H -0.027505 0.513688 0.000014 0.000007 -0.001799 0.000014 9 H 0.002272 0.000014 0.474042 0.000174 -0.000032 -0.000083 10 H 0.003357 0.000007 0.000174 0.473549 -0.000075 0.000174 11 H 0.383567 -0.001799 -0.000032 -0.000075 0.481252 -0.000098 12 H -0.026002 0.000014 -0.000083 0.000174 -0.000098 0.474030 Mulliken atomic charges: 1 1 H 0.184503 2 C -0.299808 3 C -0.116766 4 C -0.062177 5 C -0.116751 6 C -0.197011 7 C -0.299786 8 H 0.163725 9 H 0.185864 10 H 0.187841 11 H 0.184490 12 H 0.185875 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.115305 3 C 0.069108 4 C 0.101548 5 C 0.069114 6 C -0.009170 7 C -0.115296 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 437.5618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2637 Y= 0.1030 Z= -0.5782 Tot= 0.6438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6104 YY= -33.4432 ZZ= -38.4651 XY= 0.4963 XZ= -1.1686 YZ= -1.0962 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2291 YY= 1.3964 ZZ= -3.6255 XY= 0.4963 XZ= -1.1686 YZ= -1.0962 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1183 YYY= -2.5517 ZZZ= 1.4170 XYY= 0.6872 XXY= 2.5338 XXZ= 1.3039 XZZ= 2.8611 YZZ= 1.7270 YYZ= 0.0543 XYZ= 1.8942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.0211 YYYY= -224.3389 ZZZZ= -80.9217 XXXY= -15.8794 XXXZ= -10.4977 YYYX= -22.4447 YYYZ= -4.2540 ZZZX= -9.4515 ZZZY= 0.3699 XXYY= -78.1979 XXZZ= -61.9081 YYZZ= -53.2468 XXYZ= 1.9406 YYXZ= -3.2017 ZZXY= -6.9613 N-N= 2.052659649740D+02 E-N=-1.894051205435D+03 KE= 4.608970596955D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.99339 2 O 0.00000 15.98909 3 O 0.00000 15.99015 4 O 0.00000 15.99586 5 O 0.00000 15.98767 6 O 0.00000 15.98944 7 O 0.00000 1.41020 8 O 0.00000 1.51687 9 O 0.00000 1.49696 10 O 0.00000 1.36776 11 O 0.00000 1.34722 12 O 0.00000 1.21638 13 O 0.00000 0.95487 14 O 0.00000 1.10325 15 O 0.00000 1.30028 16 O 0.00000 1.29616 17 O 0.00000 1.27060 18 O 0.00000 1.30780 19 O 0.00000 1.33117 20 O 0.00000 1.29603 21 O 0.00000 2.78632 22 V 0.00000 1.02231 23 V 0.00000 1.81772 24 V 0.00000 1.29053 25 V 0.00000 0.79886 26 V 0.00000 1.09872 27 V 0.00000 2.51338 28 V 0.00000 1.13061 29 V 0.00000 1.39549 30 V 0.00000 3.30482 31 V 0.00000 1.57703 32 V 0.00000 0.98607 33 V 0.00000 1.34400 34 V 0.00000 0.82838 35 V 0.00000 1.35327 36 V 0.00000 2.47133 37 V 0.00000 2.30777 38 V 0.00000 1.77612 39 V 0.00000 3.26038 40 V 0.00000 2.60641 41 V 0.00000 2.08975 42 V 0.00000 2.44250 43 V 0.00000 2.29492 44 V 0.00000 2.99311 45 V 0.00000 3.01940 46 V 0.00000 2.74870 47 V 0.00000 1.71141 48 V 0.00000 3.07830 49 V 0.00000 2.34365 50 V 0.00000 2.68968 51 V 0.00000 2.66450 52 V 0.00000 3.03964 53 V 0.00000 1.90707 54 V 0.00000 2.98654 55 V 0.00000 2.49624 56 V 0.00000 2.25389 57 V 0.00000 3.14578 58 V 0.00000 2.51046 59 V 0.00000 2.39250 60 V 0.00000 2.79620 61 V 0.00000 2.49912 62 V 0.00000 3.05696 63 V 0.00000 1.50639 64 V 0.00000 2.59128 65 V 0.00000 0.87781 66 V 0.00000 2.21315 Total kinetic energy from orbitals= 2.338949135488D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 09:41:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-50-4-1\SP\CASSCF\4-31G\C6H6\ALASORO\03-Apr-2009\0\\#p CAS (6,6)/4-31G Guess=read Geom=check Pop=Full Nosymm scfcon=7\\S0\\0,1\H, 0,0.4545141952,1.7597745667,-1.1569532916\C,0,0.2207911711,1.009355866 2,-0.4110694133\C,0,-0.0651371158,-1.3730446,0.0046276015\C,0,1.167973 0284,0.7450548328,0.7126671271\C,0,-1.2236015221,0.6268494623,-0.16740 17912\C,0,-1.3226535192,-0.7524204735,0.0766323988\C,0,1.0054973315,-0 .3453414373,-0.2945342384\H,0,2.0843093628,1.2922860209,0.9036767271\H ,0,-2.0396442223,1.3350069162,-0.1720224554\H,0,-2.2450734404,-1.26695 8283,0.3066631011\H,0,1.8251672446,-0.6064346592,-0.9533724571\H,0,0.1 378574864,-2.4241282121,0.1510866913\\Version=EM64L-G03RevE.01\HF=-230 .2527787\RMSD=0.000e+00\Thermal=0.\Dipole=0.1037641,0.040512,-0.227466 3\PG=C01 [X(C6H6)]\\@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 22.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 3 09:41:57 2009.