Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2446606.cx1/Gau-25828.inp -scrdir=/tmp/pbs.2446606.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 25829. 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 1-Apr-2009 ****************************************** %chk=/work/alasoro/benzene/benz_cas_431g %mem=1200mb ------------------------------------------------------- #p CAS(6,6)/4-31G Guess=read Pop=Full Nosymm Geom=check ------------------------------------------------------- 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=2,17=1000000,32=1,38=6/10; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Wed Apr 1 11:01:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ----------------------- S0 Benzene D6h geometry ----------------------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/benzene/benz_cas_431g.chk Charge = 0 Multiplicity = 1 H,0,0.,2.4878156779,0. C,0,0.,1.4051848772,0. C,0,0.,-1.4051848772,0. C,0,1.2169257614,0.7025924282,0. C,0,-1.2169257614,0.7025924282,0. C,0,-1.2169257614,-0.7025924282,0. C,0,1.2169257614,-0.7025924282,0. H,0,2.1545115494,1.2439077855,0. H,0,-2.1545115494,1.2439077855,0. H,0,-2.1545115494,-1.2439077855,0. H,0,2.1545115494,-1.2439077855,0. H,0,0.,-2.4878156779,0. 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 Wed Apr 1 11:01:03 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 0.000000 2.487816 0.000000 2 6 0 0.000000 1.405185 0.000000 3 6 0 0.000000 -1.405185 0.000000 4 6 0 1.216926 0.702592 0.000000 5 6 0 -1.216926 0.702592 0.000000 6 6 0 -1.216926 -0.702592 0.000000 7 6 0 1.216926 -0.702592 0.000000 8 1 0 2.154512 1.243908 0.000000 9 1 0 -2.154512 1.243908 0.000000 10 1 0 -2.154512 -1.243908 0.000000 11 1 0 2.154512 -1.243908 0.000000 12 1 0 0.000000 -2.487816 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082631 0.000000 3 C 3.893001 2.810370 0.000000 4 C 2.160539 1.405185 2.433852 0.000000 5 C 2.160539 1.405185 2.433852 2.433852 0.000000 6 C 3.414617 2.433852 1.405185 2.810370 1.405185 7 C 3.414617 2.433852 1.405185 1.405185 2.810370 8 H 2.487816 2.160539 3.414617 1.082631 3.414617 9 H 2.487816 2.160539 3.414617 3.414617 1.082631 10 H 4.309023 3.414617 2.160539 3.893000 2.160539 11 H 4.309023 3.414617 2.160539 2.160539 3.893000 12 H 4.975631 3.893001 1.082631 3.414617 3.414617 6 7 8 9 10 6 C 0.000000 7 C 2.433852 0.000000 8 H 3.893000 2.160539 0.000000 9 H 2.160539 3.893000 4.309023 0.000000 10 H 1.082631 3.414617 4.975631 2.487816 0.000000 11 H 3.414617 1.082631 2.487816 4.975631 4.309023 12 H 2.160539 2.160539 4.309023 4.309023 2.487816 11 12 11 H 0.000000 12 H 2.487816 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group D2H[C2"(HC.CH),SG(C4H4)] Deg. of freedom 6 Full point group D2H Rotational constants (GHZ): 5.6280434 5.6280432 2.8140217 Leave Link 202 at Wed Apr 1 11:01:04 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 202.2575669786 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 Wed Apr 1 11:01:06 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 1.264D-03 NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Leave Link 302 at Wed Apr 1 11:01:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 11:01:09 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_431g.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 11:01:10 2009, MaxMem= 157286400 cpu: 0.1 (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 Wed Apr 1 11:01:12 2009, MaxMem= 157286400 cpu: 0.8 (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-05 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 0.000000 CU -0.036487 UV -0.172177 TOTAL -230.484050 ITN= 1 MaxIt= 64 E= -230.2753862014 DE=-2.30D+02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 24 19 Step scaled by 3.7013704924810433E-002 ITN= 2 MaxIt= 64 E= -230.3100206539 DE=-3.46D-02 Acc= 1.00D-05 Lan= 0 ITN= 3 MaxIt= 64 E= -230.3200312106 DE=-1.00D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 23 21 Step scaled by 0.8002082770540467 ITN= 4 MaxIt= 64 E= -230.3931739671 DE=-7.31D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 23 19 Step scaled by 0.3348215161146619 ITN= 5 MaxIt= 64 E= -230.4239127713 DE=-3.07D-02 Acc= 1.00D-05 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4315450899 DE=-7.63D-03 Acc= 1.00D-05 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4403429182 DE=-8.80D-03 Acc= 1.00D-05 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4443316262 DE=-3.99D-03 Acc= 1.00D-05 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4468964886 DE=-2.56D-03 Acc= 1.00D-05 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4491434715 DE=-2.25D-03 Acc= 1.00D-05 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4503320527 DE=-1.19D-03 Acc= 1.00D-05 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4511939420 DE=-8.62D-04 Acc= 1.00D-05 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4519155364 DE=-7.22D-04 Acc= 1.00D-05 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4523521677 DE=-4.37D-04 Acc= 1.00D-05 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4527445630 DE=-3.92D-04 Acc= 1.00D-05 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4530293401 DE=-2.85D-04 Acc= 1.00D-05 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4531270987 DE=-9.78D-05 Acc= 1.00D-05 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4531479553 DE=-2.09D-05 Acc= 1.00D-05 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4531515184 DE=-3.56D-06 Acc= 1.00D-05 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.4531519637 ( 135) 0.9335575 ( 113) 0.1787473 ( 101)-0.1558809 ( 110)-0.1558808 ( 116)-0.1180751 ( 103)-0.1180749 ( 107) 0.0578375 ( 3)-0.0420335 ( 29)-0.0420325 ( 98)-0.0413382 ( 69) 0.0349692 ( 162)-0.0347055 ( 175)-0.0347052 ( 40)-0.0300017 ( 158)-0.0299980 ( 78) 0.0298233 ( 70) 0.0298233 ( 105) 0.0292110 ( 100) 0.0292106 ( 71)-0.0172577 ( 67) 0.0155272 ( 60) 0.0155271 ( 131) 0.0115752 ( 58) 0.0113845 ( 166)-0.0094496 ( 130) 0.0094473 ( 1) 0.0093448 ( 11) 0.0093443 ( 50)-0.0092985 ( 10)-0.0092963 ( 154) 0.0092008 ( 28)-0.0078952 ( 146) 0.0077691 ( 171) 0.0077686 ( 128)-0.0066814 ( 132) 0.0066814 ( 47) 0.0065739 ( 152)-0.0065073 ( 96)-0.0065059 ( 87)-0.0064463 ( 27) 0.0064446 ( 53) 0.0063656 ( 121)-0.0054576 ( 167)-0.0054557 ( 31)-0.0053894 ( 7)-0.0051973 ( 44) 0.0051955 ( 21) 0.0050598 ( 153)-0.0046337 ( 64)-0.0046228 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.112063D+00 2 0.419037D-05 0.188910D+01 3 0.715426D-06 0.387204D-04 0.112062D+00 4 -0.112420D-04 -0.669104D-06 -0.478939D-04 0.188910D+01 5 0.103798D-05 -0.145163D-04 -0.256120D-05 0.280664D-04 0.425677D-01 6 0.193358D-04 0.104597D-05 -0.220794D-04 -0.749799D-06 0.146927D-04 6 6 0.195511D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 11:01:24 2009, MaxMem= 157286400 cpu: 10.4 (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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0.00000 -0.00080 0.01302 0.03110 65 12 H 1S -0.00562 0.00000 0.00000 -0.00012 -0.00017 66 2S -0.00981 0.00000 0.00017 -0.00170 -0.00206 51 52 53 54 55 51 2PY 0.36937 52 2PZ 0.00000 0.28366 53 3S 0.00000 0.00000 0.27916 54 3PX 0.00000 0.00000 0.00000 0.13547 55 3PY 0.09636 0.00000 0.00000 0.00000 0.08841 56 3PZ 0.00000 0.14010 0.00000 0.00000 0.00000 57 8 H 1S -0.00040 0.00000 -0.00122 -0.00289 -0.00187 58 2S -0.00461 0.00000 -0.00367 -0.00414 -0.00652 59 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 60 2S 0.00000 0.00000 0.00014 -0.00007 -0.00002 61 10 H 1S 0.00000 0.00000 0.00001 0.00008 0.00002 62 2S 0.00001 0.00000 0.00027 0.00153 0.00011 63 11 H 1S 0.02166 0.00000 0.04325 0.06808 0.02270 64 2S 0.01038 0.00000 0.02265 0.04854 0.01620 65 12 H 1S -0.00031 0.00000 -0.00121 0.00087 -0.00563 66 2S -0.00324 0.00000 -0.00366 -0.00085 -0.00982 56 57 58 59 60 56 3PZ 0.21579 57 8 H 1S 0.00000 0.22080 58 2S 0.00000 0.08737 0.08677 59 9 H 1S 0.00000 0.00000 0.00000 0.22085 60 2S 0.00000 0.00000 -0.00009 0.08729 0.08662 61 10 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00029 62 2S 0.00000 0.00000 0.00000 -0.00029 -0.00048 63 11 H 1S 0.00000 -0.00001 -0.00029 0.00000 0.00000 64 2S 0.00000 -0.00029 -0.00048 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00009 0.00000 -0.00009 61 62 63 64 65 61 10 H 1S 0.22083 62 2S 0.08734 0.08670 63 11 H 1S 0.00000 0.00000 0.22085 64 2S 0.00000 -0.00009 0.08731 0.08667 65 12 H 1S -0.00001 -0.00029 -0.00001 -0.00029 0.22084 66 2S -0.00029 -0.00048 -0.00029 -0.00048 0.08731 66 66 2S 0.08666 Gross orbital populations: 1 1 1 H 1S 0.54003 2 2S 0.27524 3 2 C 1S 1.99643 4 2S 0.59064 5 2PX 0.69699 6 2PY 0.67302 7 2PZ 0.49874 8 3S 0.60976 9 3PX 0.20898 10 3PY 0.40809 11 3PZ 0.50127 12 3 C 1S 1.99643 13 2S 0.59069 14 2PX 0.69700 15 2PY 0.67295 16 2PZ 0.49875 17 3S 0.60954 18 3PX 0.20936 19 3PY 0.40821 20 3PZ 0.50127 21 4 C 1S 1.99643 22 2S 0.59074 23 2PX 0.67908 24 2PY 0.69092 25 2PZ 0.49872 26 3S 0.61028 27 3PX 0.35821 28 3PY 0.25888 29 3PZ 0.50126 30 5 C 1S 1.99643 31 2S 0.59070 32 2PX 0.67883 33 2PY 0.69107 34 2PZ 0.49873 35 3S 0.61022 36 3PX 0.35888 37 3PY 0.25882 38 3PZ 0.50127 39 6 C 1S 1.99643 40 2S 0.59075 41 2PX 0.67897 42 2PY 0.69094 43 2PZ 0.49874 44 3S 0.61026 45 3PX 0.35853 46 3PY 0.25901 47 3PZ 0.50127 48 7 C 1S 1.99643 49 2S 0.59071 50 2PX 0.67901 51 2PY 0.69093 52 2PZ 0.49875 53 3S 0.61010 54 3PX 0.35863 55 3PY 0.25895 56 3PZ 0.50123 57 8 H 1S 0.53993 58 2S 0.27574 59 9 H 1S 0.54002 60 2S 0.27541 61 10 H 1S 0.53998 62 2S 0.27562 63 11 H 1S 0.54002 64 2S 0.27538 65 12 H 1S 0.53999 66 2S 0.27542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.482163 0.386362 0.000059 -0.027792 -0.027778 0.002299 2 C 0.386362 5.014512 -0.014100 0.491201 0.491435 -0.067322 3 C 0.000059 -0.014100 5.014672 -0.067410 -0.067482 0.491345 4 C -0.027792 0.491201 -0.067410 5.015571 -0.067286 -0.014282 5 C -0.027778 0.491435 -0.067482 -0.067286 5.015849 0.491048 6 C 0.002299 -0.067322 0.491345 -0.014282 0.491048 5.015668 7 C 0.002294 -0.067383 0.491524 0.491089 -0.014243 -0.067257 8 H -0.001096 -0.027749 0.002292 0.386555 0.002302 0.000055 9 H -0.001070 -0.027683 0.002288 0.002291 0.386470 -0.027735 10 H -0.000090 0.002286 -0.027711 0.000059 -0.027715 0.386519 11 H -0.000090 0.002296 -0.027729 -0.027765 0.000056 0.002294 12 H 0.000005 0.000059 0.386441 0.002291 0.002291 -0.027723 7 8 9 10 11 12 1 H 0.002294 -0.001096 -0.001070 -0.000090 -0.000090 0.000005 2 C -0.067383 -0.027749 -0.027683 0.002286 0.002296 0.000059 3 C 0.491524 0.002292 0.002288 -0.027711 -0.027729 0.386441 4 C 0.491089 0.386555 0.002291 0.000059 -0.027765 0.002291 5 C -0.014243 0.002302 0.386470 -0.027715 0.000056 0.002291 6 C -0.067257 0.000055 -0.027735 0.386519 0.002294 -0.027723 7 C 5.015361 -0.027729 0.000057 0.002291 0.386457 -0.027720 8 H -0.027729 0.482301 -0.000090 0.000005 -0.001084 -0.000090 9 H 0.000057 -0.000090 0.482059 -0.001074 0.000005 -0.000090 10 H 0.002291 0.000005 -0.001074 0.482193 -0.000090 -0.001077 11 H 0.386457 -0.001084 0.000005 -0.000090 0.482131 -0.001079 12 H -0.027720 -0.000090 -0.000090 -0.001077 -0.001079 0.482112 Mulliken atomic charges: 1 1 H 0.184735 2 C -0.183915 3 C -0.184190 4 C -0.184523 5 C -0.184947 6 C -0.184906 7 C -0.184741 8 H 0.184329 9 H 0.184573 10 H 0.184405 11 H 0.184598 12 H 0.184582 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.000820 3 C 0.000392 4 C -0.000193 5 C -0.000374 6 C -0.000501 7 C -0.000144 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): = 463.2292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8163 YY= -31.8161 ZZ= -39.6289 XY= 0.0012 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6041 YY= 2.6043 ZZ= -5.2084 XY= 0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0035 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0009 XXY= 0.0008 XXZ= 0.0000 XZZ= 0.0004 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.6008 YYYY= -269.5997 ZZZZ= -41.0254 XXXY= 0.0029 XXXZ= 0.0000 YYYX= 0.0024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.8683 XXZZ= -61.9504 YYZZ= -61.9502 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.022575669786D+02 E-N=-1.882548667253D+03 KE= 4.610331623319D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.99129 2 O 0.00000 15.98895 3 O 0.00000 15.98723 4 O 0.00000 15.98708 5 O 0.00000 15.98704 6 O 0.00000 15.98723 7 O 0.00000 1.45718 8 O 0.00000 1.56976 9 O 0.00000 1.56968 10 O 0.00000 1.43158 11 O 0.00000 1.43166 12 O 0.00000 0.92266 13 O 0.00000 1.25824 14 O 0.00000 1.43597 15 O 0.00000 1.18218 16 O 0.00000 1.18220 17 O 0.00000 1.37147 18 O 0.00000 1.37144 19 O 0.00000 1.65078 20 O 0.00000 1.07528 21 O 0.00000 1.65078 22 V 0.00000 1.07530 23 V 0.00000 2.12641 24 V 0.00000 0.90417 25 V 0.00000 0.80248 26 V 0.00000 0.83394 27 V 0.00000 0.83410 28 V 0.00000 1.04105 29 V 0.00000 1.04164 30 V 0.00000 1.52708 31 V 0.00000 2.99629 32 V 0.00000 2.45273 33 V 0.00000 1.73082 34 V 0.00000 1.73281 35 V 0.00000 2.71536 36 V 0.00000 1.82887 37 V 0.00000 3.34525 38 V 0.00000 2.99190 39 V 0.00000 2.49008 40 V 0.00000 1.86253 41 V 0.00000 3.21974 42 V 0.00000 2.27498 43 V 0.00000 2.45266 44 V 0.00000 2.93820 45 V 0.00000 2.14594 46 V 0.00000 2.50148 47 V 0.00000 1.52748 48 V 0.00000 2.93846 49 V 0.00000 2.37815 50 V 0.00000 2.98809 51 V 0.00000 3.22364 52 V 0.00000 2.87432 53 V 0.00000 2.37814 54 V 0.00000 2.60530 55 V 0.00000 3.18685 56 V 0.00000 2.99173 57 V 0.00000 2.14592 58 V 0.00000 2.87433 59 V 0.00000 3.52635 60 V 0.00000 1.42592 61 V 0.00000 1.95673 62 V 0.00000 2.50138 63 V 0.00000 2.60511 64 V 0.00000 2.71501 65 V 0.00000 0.96683 66 V 0.00000 1.42594 Total kinetic energy from orbitals= 2.329793472563D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 11:01:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-3-1-7\SP\CASSCF\4-31G\C6H6\ALASORO\01-Apr-2009\0\\#p CAS( 6,6)/4-31G Guess=read Pop=Full Nosymm Geom=check\\S0 Benzene D6h geome try\\0,1\H,0,0.,2.4878156779,0.\C,0,0.,1.4051848772,0.\C,0,0.,-1.40518 48772,0.\C,0,1.2169257614,0.7025924282,0.\C,0,-1.2169257614,0.70259242 82,0.\C,0,-1.2169257614,-0.7025924282,0.\C,0,1.2169257614,-0.702592428 2,0.\H,0,2.1545115494,1.2439077855,0.\H,0,-2.1545115494,1.2439077855,0 .\H,0,-2.1545115494,-1.2439077855,0.\H,0,2.1545115494,-1.2439077855,0. \H,0,0.,-2.4878156779,0.\\Version=EM64L-G03RevE.01\HF=-230.453152\RMSD =0.000e+00\Thermal=0.\Dipole=0.0001529,-0.0000255,0.\PG=D02H [C2"(H1C1 .C1H1),SG(C4H4)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 0 minutes 25.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 1 11:01:27 2009.