Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2450479.cx1/Gau-28717.inp -scrdir=/tmp/pbs.2450479.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 28718. 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_sto3g %mem=1200mb ---------------------------------------------------------------------- #p CAS(6,6)/STO-3G Guess=read Geom=check Opt Pop=Full Nosymm scfcon=6 IOp(1/8=5) ---------------------------------------------------------------------- 1/8=5,18=20,29=2,38=1/1,3; 2/9=110,15=1,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,6=6,17=1000000,38=6/10; 6/7=3,28=1/1; 7/30=1/1,2,3,16; 1/8=5,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=5,7=6,16=3,17=6,18=6/1,5; 5/5=2,6=6,17=1000000,23=1,38=5/10; 7/30=1/1,2,3,16; 1/8=5,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Apr 3 09:26:31 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_sto3g.chk Charge = 0 Multiplicity = 1 H,0,0.4552452365,1.7587649989,-1.1582466399 C,0,0.221507767,1.0092514224,-0.4115465337 C,0,-0.065044416,-1.3731884244,0.0050571814 C,0,1.1678591866,0.7449020814,0.7127482005 C,0,-1.2237416164,0.6270809549,-0.1670012504 C,0,-1.3232807472,-0.7528209555,0.0763346248 C,0,1.0058251304,-0.3447105234,-0.2951869566 H,0,2.0838593192,1.2920654058,0.9053271432 H,0,-2.0395162986,1.3355785059,-0.1708439124 H,0,-2.2457531576,-1.2674496505,0.3058187979 H,0,1.8246618789,-0.6054225363,-0.9551141421 H,0,0.1383777172,-2.4240512791,0.1526534875 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 09:26:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0835 estimate D2E/DX2 ! ! R2 R(2,4) 1.4932 estimate D2E/DX2 ! ! R3 R(2,5) 1.5148 estimate D2E/DX2 ! ! R4 R(3,6) 1.4047 estimate D2E/DX2 ! ! R5 R(3,7) 1.5148 estimate D2E/DX2 ! ! R6 R(3,12) 1.0805 estimate D2E/DX2 ! ! R7 R(4,7) 1.4931 estimate D2E/DX2 ! ! R8 R(4,8) 1.0842 estimate D2E/DX2 ! ! R9 R(5,6) 1.4047 estimate D2E/DX2 ! ! R10 R(5,9) 1.0805 estimate D2E/DX2 ! ! R11 R(6,10) 1.081 estimate D2E/DX2 ! ! R12 R(7,11) 1.0835 estimate D2E/DX2 ! ! A1 A(1,2,4) 120.3086 estimate D2E/DX2 ! ! A2 A(1,2,5) 119.4459 estimate D2E/DX2 ! ! A3 A(4,2,5) 116.0065 estimate D2E/DX2 ! ! A4 A(6,3,7) 110.0865 estimate D2E/DX2 ! ! A5 A(6,3,12) 126.2452 estimate D2E/DX2 ! ! A6 A(7,3,12) 123.6629 estimate D2E/DX2 ! ! A7 A(2,4,7) 63.3927 estimate D2E/DX2 ! ! A8 A(2,4,8) 125.4405 estimate D2E/DX2 ! ! A9 A(7,4,8) 125.4408 estimate D2E/DX2 ! ! A10 A(2,5,6) 110.0845 estimate D2E/DX2 ! ! A11 A(2,5,9) 123.6647 estimate D2E/DX2 ! ! A12 A(6,5,9) 126.2454 estimate D2E/DX2 ! ! A13 A(3,6,5) 111.1972 estimate D2E/DX2 ! ! A14 A(3,6,10) 124.3977 estimate D2E/DX2 ! ! A15 A(5,6,10) 124.3969 estimate D2E/DX2 ! ! A16 A(3,7,4) 116.0004 estimate D2E/DX2 ! ! A17 A(3,7,11) 119.446 estimate D2E/DX2 ! ! A18 A(4,7,11) 120.3136 estimate D2E/DX2 ! ! D1 D(1,2,4,7) -111.9896 estimate D2E/DX2 ! ! D2 D(1,2,4,8) 4.0833 estimate D2E/DX2 ! ! D3 D(5,2,4,7) 91.2629 estimate D2E/DX2 ! ! D4 D(5,2,4,8) -152.6641 estimate D2E/DX2 ! ! D5 D(1,2,5,6) 142.1018 estimate D2E/DX2 ! ! D6 D(1,2,5,9) -38.6947 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -60.9388 estimate D2E/DX2 ! ! D8 D(4,2,5,9) 118.2647 estimate D2E/DX2 ! ! D9 D(7,3,6,5) 0.7606 estimate D2E/DX2 ! ! D10 D(7,3,6,10) -178.2368 estimate D2E/DX2 ! ! D11 D(12,3,6,5) 179.9356 estimate D2E/DX2 ! ! D12 D(12,3,6,10) 0.9382 estimate D2E/DX2 ! ! D13 D(6,3,7,4) 60.9491 estimate D2E/DX2 ! ! D14 D(6,3,7,11) -142.0929 estimate D2E/DX2 ! ! D15 D(12,3,7,4) -118.2515 estimate D2E/DX2 ! ! D16 D(12,3,7,11) 38.7065 estimate D2E/DX2 ! ! D17 D(2,4,7,3) -91.2644 estimate D2E/DX2 ! ! D18 D(2,4,7,11) 111.9907 estimate D2E/DX2 ! ! D19 D(8,4,7,3) 152.6632 estimate D2E/DX2 ! ! D20 D(8,4,7,11) -4.0817 estimate D2E/DX2 ! ! D21 D(2,5,6,3) -0.7647 estimate D2E/DX2 ! ! D22 D(2,5,6,10) 178.2327 estimate D2E/DX2 ! ! D23 D(9,5,6,3) -179.9427 estimate D2E/DX2 ! ! D24 D(9,5,6,10) -0.9453 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:26:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.455245 1.758765 -1.158247 2 6 0 0.221508 1.009251 -0.411547 3 6 0 -0.065044 -1.373188 0.005057 4 6 0 1.167859 0.744902 0.712748 5 6 0 -1.223742 0.627081 -0.167001 6 6 0 -1.323281 -0.752821 0.076335 7 6 0 1.005825 -0.344711 -0.295187 8 1 0 2.083859 1.292065 0.905327 9 1 0 -2.039516 1.335579 -0.170844 10 1 0 -2.245753 -1.267450 0.305819 11 1 0 1.824662 -0.605423 -0.955114 12 1 0 0.138378 -2.424051 0.152653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083497 0.000000 3 C 3.381288 2.435506 0.000000 4 C 2.244183 1.493151 2.550919 0.000000 5 C 2.254390 1.514795 2.318030 2.550999 0.000000 6 C 3.315933 2.393595 1.404669 2.975563 1.404724 7 C 2.339363 1.569046 1.514818 1.493132 2.435524 8 H 2.669931 2.298368 3.540035 1.084219 3.540101 9 H 2.716226 2.297098 3.356620 3.378889 1.080496 10 H 4.312407 3.432981 2.203889 3.983453 2.203931 11 H 2.739698 2.339389 2.254414 2.244222 3.381265 12 H 4.394862 3.480345 1.080499 3.378728 3.356629 6 7 8 9 10 6 C 0.000000 7 C 2.393599 0.000000 8 H 4.059235 2.298353 0.000000 9 H 2.221599 3.480364 4.261721 0.000000 10 H 1.080954 3.432989 5.065182 2.654335 0.000000 11 H 3.315894 1.083498 2.669997 4.394819 4.312367 12 H 2.221549 2.297103 4.261565 4.356913 2.654292 11 12 11 H 0.000000 12 H 2.716268 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): 6.9604307 4.7381304 3.2653003 Leave Link 202 at Fri Apr 3 09:26:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2340596599 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 09:26:35 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 1.951D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:26:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:26:37 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_sto3g.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 09:26:39 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 09:26:41 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 484255 Integrals KEPT IN MEMORY IBUJAK length= 29304 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 -0.000221 CU -0.000041 UV -0.000134 TOTAL -227.817449 ITN= 1 MaxIt= 64 E= -227.8170528937 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8175105730 DE=-4.58D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8175290097 DE=-1.84D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.8175312065 DE=-2.20D-06 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.8175318236 DE=-6.17D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8175320246 ( 124) 0.9385985 ( 147) 0.2662132 ( 156)-0.1750312 ( 19)-0.1146460 ( 41)-0.0341001 ( 102)-0.0248031 ( 45) 0.0218172 ( 47)-0.0202701 ( 42) 0.0171913 ( 12) 0.0154210 ( 129) 0.0152321 ( 123)-0.0141209 ( 116)-0.0140691 ( 157) 0.0105999 ( 73)-0.0090909 ( 119)-0.0064252 ( 26) 0.0051341 ( 120) 0.0050617 ( 138) 0.0047459 ( 78) 0.0047300 ( 58)-0.0045543 ( 137)-0.0045400 ( 145)-0.0044710 ( 64) 0.0041703 ( 52)-0.0038098 ( 122) 0.0036763 ( 39)-0.0033163 ( 164)-0.0032550 ( 154) 0.0030359 ( 34)-0.0029694 ( 36)-0.0029404 ( 172) 0.0029129 ( 110) 0.0027850 ( 135)-0.0027153 ( 57) 0.0023336 ( 82) 0.0021554 ( 59) 0.0020650 ( 86)-0.0020558 ( 152) 0.0020279 ( 132)-0.0016890 ( 173) 0.0016675 ( 50) 0.0016673 ( 83)-0.0016547 ( 174)-0.0012770 ( 100) 0.0011398 ( 23)-0.0011337 ( 141)-0.0011233 ( 142) 0.0008720 ( 103)-0.0006823 ( 32) 0.0006610 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999260D+00 2 0.196234D-03 0.100011D+01 3 0.742145D-06 0.346254D-04 0.332622D-01 4 0.363617D-05 0.181796D-05 0.132771D-05 0.186434D+01 5 0.413770D-04 -0.120018D-05 0.319750D-06 -0.404746D-05 0.135318D+00 6 -0.631696D-05 -0.434666D-05 0.212494D-05 -0.129957D-04 -0.430062D-04 6 6 0.196771D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:26:43 2009, MaxMem= 157286400 cpu: 0.9 (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 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00008 -0.00473 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-0.00727 -0.00171 -0.00979 19 2PX 0.00665 0.00005 -0.00409 0.00016 -0.00307 20 2PY 0.00088 0.00010 -0.00750 -0.00590 -0.00498 21 2PZ 0.00367 0.00000 -0.00002 0.00002 -0.00021 22 6 C 1S 0.00000 0.00000 -0.00235 -0.00542 -0.00117 23 2S 0.00012 -0.00239 0.03641 0.09146 0.01843 24 2PX 0.00002 -0.00541 0.08889 0.08033 0.03454 25 2PY -0.00065 -0.00144 0.02473 0.05088 -0.00737 26 2PZ -0.00123 -0.00002 0.00038 0.00151 -0.00068 27 7 C 1S 0.00009 0.00000 -0.00149 -0.00243 -0.00204 28 2S -0.00359 -0.00149 0.02821 0.05231 0.04270 29 2PX -0.00185 -0.00225 0.04652 0.01702 0.04695 30 2PY -0.00532 -0.00231 0.05044 0.06634 0.01168 31 2PZ 0.01028 -0.00021 0.00496 0.00688 0.00471 32 8 H 1S -0.00539 0.00000 0.00016 0.00022 0.00023 33 9 H 1S -0.00030 0.00000 0.00059 0.00044 0.00049 34 10 H 1S 0.00002 0.00013 -0.00807 -0.01340 0.00000 35 11 H 1S -0.00200 0.00009 -0.00689 -0.00825 -0.00114 36 12 H 1S -0.00005 -0.00734 0.14561 0.00888 0.23879 11 12 13 14 15 11 2PZ 0.89341 12 4 C 1S 0.00001 2.07439 13 2S -0.00092 -0.06428 1.06238 14 2PX 0.00026 0.00000 0.00000 0.68388 15 2PY -0.00102 0.00000 0.00000 0.00000 0.70964 16 2PZ 0.00012 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00001 0.00005 0.00000 18 2S -0.00011 0.00001 -0.00157 -0.00504 0.00011 19 2PX 0.00003 0.00004 -0.00445 -0.00695 0.00018 20 2PY -0.00022 0.00000 -0.00008 -0.00015 -0.00038 21 2PZ -0.00351 0.00001 -0.00120 -0.00099 0.00006 22 6 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 23 2S 0.00030 0.00000 0.00040 0.00010 0.00006 24 2PX 0.00220 0.00000 -0.00016 -0.00053 -0.00004 25 2PY -0.00061 0.00000 -0.00019 -0.00013 -0.00012 26 2PZ 0.08723 0.00000 -0.00068 -0.00043 -0.00017 27 7 C 1S -0.00020 0.00000 -0.00071 0.00009 -0.00303 28 2S 0.00444 -0.00074 -0.00942 -0.00388 0.06950 29 2PX 0.00519 -0.00017 0.00481 0.00519 0.00677 30 2PY 0.00435 -0.00131 0.00951 -0.00281 0.01916 31 2PZ 0.00293 -0.00264 0.05630 -0.00277 0.10829 32 8 H 1S 0.00001 -0.00720 0.13253 0.18169 0.06423 33 9 H 1S 0.00000 0.00000 0.00004 0.00014 0.00003 34 10 H 1S -0.00027 0.00000 -0.00003 -0.00002 -0.00001 35 11 H 1S -0.00324 0.00005 -0.00162 -0.00284 -0.00663 36 12 H 1S 0.00468 0.00000 0.00004 -0.00002 0.00020 16 17 18 19 20 16 2PZ 0.72871 17 5 C 1S 0.00000 2.07043 18 2S 0.00012 -0.05527 0.85417 19 2PX -0.00082 0.00000 0.00000 0.60160 20 2PY 0.00000 0.00000 0.00000 0.00000 0.60604 21 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00235 -0.00006 -0.00635 23 2S 0.00011 -0.00239 0.03641 0.00110 0.10583 24 2PX 0.00003 -0.00002 0.00014 0.00420 -0.00060 25 2PY -0.00001 -0.00663 0.11005 0.00236 0.13563 26 2PZ 0.00023 -0.00022 0.00381 0.00039 0.01263 27 7 C 1S -0.00131 0.00000 0.00003 0.00004 0.00002 28 2S 0.01666 0.00003 -0.00340 -0.00339 -0.00205 29 2PX 0.00373 0.00010 -0.00882 -0.00685 -0.00157 30 2PY 0.02476 0.00000 0.00002 -0.00187 -0.00003 31 2PZ 0.00957 0.00000 0.00011 0.00021 -0.00003 32 8 H 1S 0.00557 0.00000 0.00016 0.00042 0.00003 33 9 H 1S 0.00002 -0.00734 0.14562 0.14402 0.10832 34 10 H 1S 0.00000 0.00013 -0.00807 -0.00322 -0.00982 35 11 H 1S -0.00507 0.00000 0.00028 0.00044 0.00001 36 12 H 1S 0.00001 0.00000 0.00059 0.00006 0.00085 21 22 23 24 25 21 2PZ 0.89440 22 6 C 1S -0.00020 2.07034 23 2S 0.00326 -0.05308 0.81379 24 2PX 0.00038 0.00000 0.00000 0.61388 25 2PY 0.01460 0.00000 0.00000 0.00000 0.60953 26 2PZ 0.07839 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00004 0.00010 0.00000 28 2S -0.00006 0.00005 -0.00515 -0.00837 -0.00035 29 2PX -0.00011 0.00013 -0.01129 -0.01042 -0.00004 30 2PY -0.00006 0.00000 -0.00006 -0.00142 -0.00069 31 2PZ -0.00105 0.00000 0.00022 -0.00047 0.00004 32 8 H 1S 0.00002 0.00000 -0.00003 -0.00001 0.00000 33 9 H 1S 0.00000 0.00012 -0.00789 -0.00171 -0.01184 34 10 H 1S -0.00063 -0.00716 0.14361 0.18589 0.05785 35 11 H 1S 0.00002 0.00000 0.00045 0.00076 -0.00001 36 12 H 1S 0.00002 0.00012 -0.00789 -0.00554 -0.00835 26 27 28 29 30 26 2PZ 0.82836 27 7 C 1S 0.00001 2.06753 28 2S -0.00059 -0.05479 0.88817 29 2PX -0.00134 0.00000 0.00000 0.69648 30 2PY 0.00016 0.00000 0.00000 0.00000 0.59058 31 2PZ -0.00170 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00003 0.00006 -0.00304 -0.00462 -0.00202 33 9 H 1S -0.00031 0.00000 0.00024 0.00053 0.00021 34 10 H 1S 0.01155 0.00000 0.00047 0.00075 0.00014 35 11 H 1S -0.00012 -0.00695 0.13312 0.14825 0.01490 36 12 H 1S 0.00002 0.00010 -0.00706 -0.00154 -0.01028 31 32 33 34 35 31 2PZ 0.75198 32 8 H 1S -0.00517 0.59267 33 9 H 1S -0.00001 0.00000 0.58919 34 10 H 1S 0.00002 0.00000 -0.00168 0.58982 35 11 H 1S 0.09508 -0.00206 -0.00002 -0.00002 0.59969 36 12 H 1S -0.00079 0.00000 -0.00003 -0.00168 -0.00093 36 36 12 H 1S 0.58919 Gross orbital populations: 1 1 1 H 1S 0.93522 2 2 C 1S 1.99226 3 2S 1.16049 4 2PX 0.91282 5 2PY 0.98968 6 2PZ 1.02859 7 3 C 1S 1.99295 8 2S 1.17005 9 2PX 0.92986 10 2PY 0.95886 11 2PZ 0.99304 12 4 C 1S 1.99343 13 2S 1.23314 14 2PX 0.95908 15 2PY 0.99472 16 2PZ 0.86268 17 5 C 1S 1.99295 18 2S 1.17006 19 2PX 0.93609 20 2PY 0.95238 21 2PZ 0.99327 22 6 C 1S 1.99279 23 2S 1.14607 24 2PX 0.96861 25 2PY 0.95546 26 2PZ 1.01446 27 7 C 1S 1.99226 28 2S 1.16049 29 2PX 1.00575 30 2PY 0.87810 31 2PZ 1.04723 32 8 H 1S 0.93704 33 9 H 1S 0.93864 34 10 H 1S 0.93760 35 11 H 1S 0.93522 36 12 H 1S 0.93864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.599698 0.384389 0.000749 -0.016117 -0.019432 0.001085 2 C 0.384389 4.885153 -0.028736 0.305523 0.383216 -0.041139 3 C 0.000749 -0.028736 4.916092 -0.020947 -0.047744 0.490424 4 C -0.016117 0.305523 -0.020947 5.130446 -0.020945 -0.001527 5 C -0.019432 0.383216 -0.047744 -0.020945 4.916121 0.490376 6 C 0.001085 -0.041139 0.490424 -0.001527 0.490376 4.829754 7 C -0.010429 0.237890 0.383203 0.305533 -0.028736 -0.041139 8 H -0.002056 -0.014790 0.000630 0.376821 0.000630 -0.000005 9 H -0.000934 -0.019567 0.001509 0.000222 0.390622 -0.021631 10 H -0.000025 0.001365 -0.021612 -0.000062 -0.021611 0.391739 11 H -0.001695 -0.010428 -0.019431 -0.016115 0.000749 0.001085 12 H -0.000015 0.000965 0.390621 0.000222 0.001509 -0.021633 7 8 9 10 11 12 1 H -0.010429 -0.002056 -0.000934 -0.000025 -0.001695 -0.000015 2 C 0.237890 -0.014790 -0.019567 0.001365 -0.010428 0.000965 3 C 0.383203 0.000630 0.001509 -0.021612 -0.019431 0.390621 4 C 0.305533 0.376821 0.000222 -0.000062 -0.016115 0.000222 5 C -0.028736 0.000630 0.390622 -0.021611 0.000749 0.001509 6 C -0.041139 -0.000005 -0.021631 0.391739 0.001085 -0.021633 7 C 4.885151 -0.014791 0.000965 0.001365 0.384388 -0.019567 8 H -0.014791 0.592670 -0.000005 0.000002 -0.002056 -0.000005 9 H 0.000965 -0.000005 0.589187 -0.001681 -0.000015 -0.000028 10 H 0.001365 0.000002 -0.001681 0.589824 -0.000025 -0.001681 11 H 0.384388 -0.002056 -0.000015 -0.000025 0.599691 -0.000933 12 H -0.019567 -0.000005 -0.000028 -0.001681 -0.000933 0.589190 Mulliken atomic charges: 1 1 H 0.064781 2 C -0.083842 3 C -0.044759 4 C -0.043055 5 C -0.044754 6 C -0.077388 7 C -0.083834 8 H 0.062956 9 H 0.061356 10 H 0.062400 11 H 0.064785 12 H 0.061355 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.019061 3 C 0.016596 4 C 0.019901 5 C 0.016602 6 C -0.014988 7 C -0.019050 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): = 433.0444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1954 Y= 0.0898 Z= -0.2720 Tot= 0.3467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5993 YY= -32.2523 ZZ= -34.4541 XY= 0.4345 XZ= -0.7184 YZ= -0.5903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1693 YY= 0.5163 ZZ= -1.6856 XY= 0.4345 XZ= -0.7184 YZ= -0.5903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8182 YYY= -1.4145 ZZZ= 2.7002 XYY= 0.7686 XXY= 2.0762 XXZ= 1.0115 XZZ= 1.7585 YZZ= 1.0456 YYZ= 0.4700 XYZ= 0.9596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.9734 YYYY= -214.5781 ZZZZ= -66.3352 XXXY= -16.0944 XXXZ= -8.2381 YYYX= -20.8010 YYYZ= -1.3801 ZZZX= -7.4018 ZZZY= 1.4774 XXYY= -75.8379 XXZZ= -55.7976 YYZZ= -47.8870 XXYZ= 1.7262 YYXZ= -2.5331 ZZXY= -6.5322 N-N= 2.052340596599D+02 E-N=-1.883197454006D+03 KE= 4.524727870475D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.64248 2 O 0.00000 15.62165 3 O 0.00000 15.64943 4 O 0.00000 15.65051 5 O 0.00000 15.64021 6 O 0.00000 15.64118 7 O 0.00000 1.33766 8 O 0.00000 1.45255 9 O 0.00000 1.43471 10 O 0.00000 1.30612 11 O 0.00000 1.27738 12 O 0.00000 1.16569 13 O 0.00000 0.91151 14 O 0.00000 1.04743 15 O 0.00000 1.24374 16 O 0.00000 1.26072 17 O 0.00000 1.32280 18 O 0.00000 1.27120 19 O 0.00000 1.60263 20 O 0.00000 1.55962 21 O 0.00000 2.59398 22 V 0.00000 1.24079 23 V 0.00000 1.95182 24 V 0.00000 1.35058 25 V 0.00000 2.19427 26 V 0.00000 2.69733 27 V 0.00000 3.05203 28 V 0.00000 2.75093 29 V 0.00000 2.90996 30 V 0.00000 3.30829 31 V 0.00000 2.72538 32 V 0.00000 2.30299 33 V 0.00000 2.86958 34 V 0.00000 2.46391 35 V 0.00000 2.88753 36 V 0.00000 2.88988 Total kinetic energy from orbitals= 2.292663997334D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 09:26:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:26:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 157338 TIMES. Leave Link 702 at Fri Apr 3 09:26:47 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:26:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.68823961D-02 3.53145406D-02-1.06997754D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015577 0.000080444 0.000028267 2 6 -0.000859138 0.000136993 0.000164815 3 6 -0.000053121 0.000390547 -0.000208065 4 6 0.000208170 0.000126030 0.000013241 5 6 0.000319009 -0.000293207 -0.000154665 6 6 0.000626406 0.000382201 -0.000034311 7 6 -0.000345470 -0.000803494 0.000255971 8 1 0.000020734 0.000011174 -0.000028245 9 1 0.000001518 -0.000002851 -0.000053014 10 1 -0.000011379 -0.000003265 0.000039871 11 1 0.000078035 -0.000020025 0.000042425 12 1 -0.000000341 -0.000004547 -0.000066289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859138 RMS 0.000271312 Leave Link 716 at Fri Apr 3 09:26:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000588198 RMS 0.000169114 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00883 0.00909 0.01280 0.01372 0.01623 Eigenvalues --- 0.01966 0.02027 0.04178 0.05494 0.07712 Eigenvalues --- 0.12108 0.14392 0.15407 0.15996 0.15998 Eigenvalues --- 0.15998 0.17743 0.22023 0.28172 0.29297 Eigenvalues --- 0.30707 0.32474 0.35489 0.35575 0.35575 Eigenvalues --- 0.35879 0.35934 0.35934 0.42472 0.43606 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10639947D-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00286670 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04751 0.00004 0.00000 0.00011 0.00011 2.04763 R2 2.82165 0.00023 0.00000 0.00084 0.00084 2.82249 R3 2.86255 -0.00058 0.00000 -0.00179 -0.00179 2.86075 R4 2.65444 -0.00029 0.00000 -0.00085 -0.00084 2.65359 R5 2.86259 -0.00059 0.00000 -0.00181 -0.00181 2.86078 R6 2.04185 0.00000 0.00000 -0.00001 -0.00001 2.04183 R7 2.82161 0.00023 0.00000 0.00087 0.00087 2.82248 R8 2.04888 0.00002 0.00000 0.00006 0.00006 2.04893 R9 2.65454 -0.00031 0.00000 -0.00090 -0.00090 2.65365 R10 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R11 2.04271 0.00002 0.00000 0.00006 0.00006 2.04276 R12 2.04751 0.00004 0.00000 0.00011 0.00011 2.04762 A1 2.09978 -0.00005 0.00000 -0.00066 -0.00066 2.09912 A2 2.08472 0.00001 0.00000 -0.00035 -0.00035 2.08437 A3 2.02470 0.00010 0.00000 0.00091 0.00091 2.02560 A4 1.92137 -0.00006 0.00000 0.00052 0.00052 1.92189 A5 2.20339 0.00004 0.00000 -0.00021 -0.00021 2.20319 A6 2.15833 0.00002 0.00000 -0.00033 -0.00033 2.15800 A7 1.10641 0.00026 0.00000 0.00382 0.00382 1.11023 A8 2.18935 0.00001 0.00000 -0.00018 -0.00017 2.18918 A9 2.18935 0.00001 0.00000 -0.00016 -0.00015 2.18920 A10 1.92134 -0.00006 0.00000 0.00050 0.00050 1.92184 A11 2.15836 0.00002 0.00000 -0.00032 -0.00032 2.15804 A12 2.20340 0.00004 0.00000 -0.00020 -0.00020 2.20319 A13 1.94076 0.00033 0.00000 0.00179 0.00178 1.94254 A14 2.17115 -0.00016 0.00000 -0.00088 -0.00088 2.17027 A15 2.17113 -0.00016 0.00000 -0.00087 -0.00087 2.17026 A16 2.02459 0.00011 0.00000 0.00106 0.00106 2.02565 A17 2.08473 0.00000 0.00000 -0.00037 -0.00036 2.08436 A18 2.09987 -0.00006 0.00000 -0.00074 -0.00074 2.09913 D1 -1.95459 -0.00011 0.00000 -0.00359 -0.00359 -1.95818 D2 0.07127 0.00004 0.00000 -0.00165 -0.00165 0.06961 D3 1.59284 -0.00026 0.00000 -0.00325 -0.00325 1.58958 D4 -2.66449 -0.00011 0.00000 -0.00132 -0.00132 -2.66581 D5 2.48014 0.00005 0.00000 0.00513 0.00513 2.48527 D6 -0.67535 0.00000 0.00000 0.00360 0.00360 -0.67175 D7 -1.06358 0.00018 0.00000 0.00472 0.00471 -1.05887 D8 2.06411 0.00014 0.00000 0.00319 0.00319 2.06730 D9 0.01327 0.00000 0.00000 0.00386 0.00386 0.01713 D10 -3.11082 0.00004 0.00000 0.00169 0.00169 -3.10913 D11 3.14047 -0.00004 0.00000 0.00255 0.00255 -3.14017 D12 0.01637 0.00000 0.00000 0.00038 0.00038 0.01676 D13 1.06376 -0.00019 0.00000 -0.00507 -0.00507 1.05869 D14 -2.47999 -0.00005 0.00000 -0.00536 -0.00535 -2.48534 D15 -2.06388 -0.00014 0.00000 -0.00381 -0.00381 -2.06769 D16 0.67556 -0.00001 0.00000 -0.00409 -0.00409 0.67147 D17 -1.59286 0.00026 0.00000 0.00339 0.00339 -1.58947 D18 1.95461 0.00010 0.00000 0.00358 0.00358 1.95819 D19 2.66447 0.00011 0.00000 0.00148 0.00149 2.66596 D20 -0.07124 -0.00005 0.00000 0.00167 0.00167 -0.06957 D21 -0.01335 0.00000 0.00000 -0.00372 -0.00372 -0.01707 D22 3.11075 -0.00004 0.00000 -0.00156 -0.00156 3.10919 D23 -3.14059 0.00005 0.00000 -0.00215 -0.00215 3.14045 D24 -0.01650 0.00001 0.00000 0.00002 0.00002 -0.01648 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.009388 0.001800 NO RMS Displacement 0.002867 0.001200 NO Predicted change in Energy=-5.538892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:26:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.452350 1.763733 -1.155915 2 6 0 0.219911 1.011362 -0.411599 3 6 0 -0.064988 -1.373637 0.003974 4 6 0 1.168056 0.744997 0.711299 5 6 0 -1.223993 0.627212 -0.168087 6 6 0 -1.321978 -0.751979 0.077165 7 6 0 1.006904 -0.347176 -0.294688 8 1 0 2.084089 1.292229 0.903693 9 1 0 -2.040631 1.334706 -0.172505 10 1 0 -2.244316 -1.266425 0.307735 11 1 0 1.827500 -0.610128 -0.951630 12 1 0 0.137094 -2.424893 0.150558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083557 0.000000 3 C 3.384681 2.437639 0.000000 4 C 2.244225 1.493597 2.551336 0.000000 5 C 2.253355 1.513846 2.318684 2.551293 0.000000 6 C 3.316252 2.392840 1.404222 2.973774 1.404249 7 C 2.346312 1.574373 1.513860 1.493594 2.437696 8 H 2.669620 2.298704 3.540461 1.084248 3.540391 9 H 2.714058 2.296033 3.356997 3.380020 1.080492 10 H 4.312324 3.431934 2.203006 3.981578 2.203027 11 H 2.750997 2.346317 2.253361 2.244228 3.384754 12 H 4.398959 3.482919 1.080492 3.380165 3.356998 6 7 8 9 10 6 C 0.000000 7 C 2.392871 0.000000 8 H 4.057490 2.298715 0.000000 9 H 2.221047 3.482976 4.263018 0.000000 10 H 1.080984 3.431962 5.063296 2.652923 0.000000 11 H 3.316286 1.083556 2.669648 4.399073 4.312356 12 H 2.221018 2.296023 4.263214 4.356769 2.652898 11 12 11 H 0.000000 12 H 2.713975 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): 6.9497157 4.7422442 3.2633158 Leave Link 202 at Fri Apr 3 09:26:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.1922919515 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 09:26:53 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 1.948D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:26:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:26:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 09:26:57 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 09:26:59 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 484255 Integrals KEPT IN MEMORY IBUJAK length= 29304 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. 2ND ORD PT ENERGY CV -0.000002 CU -0.000002 UV -0.000004 TOTAL -227.817518 ITN= 1 MaxIt= 64 E= -227.8175103026 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8175207041 DE=-1.04D-05 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8175219888 DE=-1.28D-06 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.8175222362 DE=-2.47D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8175222968 ( 124) 0.9385290 ( 147) 0.2658711 ( 156)-0.1747932 ( 19)-0.1157988 ( 41)-0.0344225 ( 102)-0.0252730 ( 45) 0.0220165 ( 47)-0.0207975 ( 42) 0.0173513 ( 12) 0.0158617 ( 129) 0.0152242 ( 116)-0.0144059 ( 123)-0.0143098 ( 157) 0.0108069 ( 73)-0.0092236 ( 119)-0.0065374 ( 26) 0.0052678 ( 120) 0.0051740 ( 78) 0.0048465 ( 138) 0.0048292 ( 137)-0.0046936 ( 58)-0.0046603 ( 145)-0.0045080 ( 64) 0.0042613 ( 52)-0.0038868 ( 122) 0.0037394 ( 39)-0.0033906 ( 164)-0.0033061 ( 154) 0.0031020 ( 34)-0.0030473 ( 172) 0.0028800 ( 135)-0.0027726 ( 36)-0.0027429 ( 110) 0.0027210 ( 57) 0.0023558 ( 82) 0.0022628 ( 86)-0.0021354 ( 152) 0.0020930 ( 59) 0.0020247 ( 173) 0.0017874 ( 50) 0.0017262 ( 83)-0.0016875 ( 132)-0.0016847 ( 174)-0.0013112 ( 100) 0.0011791 ( 23)-0.0011576 ( 141)-0.0011160 ( 142) 0.0008304 ( 103)-0.0007014 ( 32) 0.0006796 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999230D+00 2 -0.139276D-03 0.100013D+01 3 -0.261384D-06 -0.202013D-04 0.339962D-01 4 -0.343389D-04 -0.459009D-06 -0.814149D-06 0.186459D+01 5 -0.901471D-05 0.281625D-06 -0.191038D-06 -0.617351D-05 0.135040D+00 6 0.643632D-04 0.237323D-05 -0.656710D-06 0.229201D-05 0.323791D-04 6 6 0.196701D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:27:01 2009, MaxMem= 157286400 cpu: 0.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:27:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 157220 TIMES. Leave Link 702 at Fri Apr 3 09:27:04 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:27:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.75618231D-02 3.57782728D-02-1.06675485D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000182759 -0.000206463 -0.000170523 2 6 0.001214673 -0.001640987 0.000245111 3 6 0.000011087 0.000220615 0.000128231 4 6 -0.000368461 -0.000197424 0.000130201 5 6 0.000183998 -0.000114636 0.000157166 6 6 -0.000308594 -0.000169620 -0.000077748 7 6 -0.000862671 0.001872575 -0.000073469 8 1 0.000041144 0.000010648 -0.000115808 9 1 0.000002890 -0.000013174 0.000000342 10 1 -0.000011564 -0.000009107 -0.000019462 11 1 -0.000074486 0.000238400 -0.000210088 12 1 -0.000010776 0.000009172 0.000006047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872575 RMS 0.000504728 Leave Link 716 at Fri Apr 3 09:27:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001645564 RMS 0.000495338 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 Trust test=-1.76D+00 RLast= 1.71D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00909 0.00988 0.01283 0.01371 0.01498 Eigenvalues --- 0.01961 0.02019 0.04201 0.05286 0.12150 Eigenvalues --- 0.14170 0.15059 0.15414 0.15996 0.15996 Eigenvalues --- 0.15999 0.19069 0.26152 0.28169 0.28318 Eigenvalues --- 0.29312 0.35482 0.35553 0.35575 0.35876 Eigenvalues --- 0.35933 0.35934 0.38520 0.43609 0.60004 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.32966093D-06. Quartic linear search produced a step of -0.73283. Iteration 1 RMS(Cart)= 0.00265150 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04763 0.00001 -0.00008 0.00014 0.00005 2.04768 R2 2.82249 -0.00101 -0.00062 0.00005 -0.00057 2.82192 R3 2.86075 0.00023 0.00131 -0.00185 -0.00053 2.86022 R4 2.65359 -0.00052 0.00062 -0.00116 -0.00055 2.65305 R5 2.86078 0.00022 0.00133 -0.00189 -0.00056 2.86022 R6 2.04183 -0.00001 0.00001 -0.00002 -0.00001 2.04182 R7 2.82248 -0.00100 -0.00064 0.00009 -0.00055 2.82193 R8 2.04893 0.00002 -0.00004 0.00008 0.00004 2.04897 R9 2.65365 -0.00053 0.00066 -0.00122 -0.00057 2.65308 R10 2.04183 -0.00001 0.00001 -0.00002 -0.00001 2.04182 R11 2.04276 0.00001 -0.00004 0.00007 0.00003 2.04279 R12 2.04762 0.00001 -0.00008 0.00013 0.00005 2.04768 A1 2.09912 -0.00028 0.00049 -0.00053 -0.00005 2.09907 A2 2.08437 0.00002 0.00026 0.00015 0.00041 2.08478 A3 2.02560 0.00009 -0.00067 0.00104 0.00038 2.02598 A4 1.92189 0.00003 -0.00038 -0.00029 -0.00067 1.92122 A5 2.20319 -0.00001 0.00015 0.00020 0.00035 2.20354 A6 2.15800 -0.00001 0.00024 0.00009 0.00033 2.15833 A7 1.11023 -0.00165 -0.00280 -0.00071 -0.00351 1.10672 A8 2.18918 0.00008 0.00013 -0.00063 -0.00051 2.18867 A9 2.18920 0.00008 0.00011 -0.00061 -0.00050 2.18870 A10 1.92184 0.00003 -0.00037 -0.00026 -0.00063 1.92121 A11 2.15804 -0.00002 0.00023 0.00008 0.00031 2.15835 A12 2.20319 -0.00002 0.00015 0.00018 0.00033 2.20352 A13 1.94254 -0.00099 -0.00131 0.00018 -0.00113 1.94141 A14 2.17027 0.00050 0.00064 -0.00007 0.00057 2.17084 A15 2.17026 0.00050 0.00064 -0.00006 0.00058 2.17084 A16 2.02565 0.00009 -0.00077 0.00118 0.00041 2.02605 A17 2.08436 0.00001 0.00027 0.00014 0.00040 2.08476 A18 2.09913 -0.00028 0.00054 -0.00062 -0.00008 2.09905 D1 -1.95818 0.00047 0.00263 0.00148 0.00412 -1.95406 D2 0.06961 -0.00034 0.00121 0.00046 0.00168 0.07129 D3 1.58958 0.00091 0.00238 -0.00030 0.00209 1.59167 D4 -2.66581 0.00010 0.00097 -0.00132 -0.00035 -2.66616 D5 2.48527 -0.00035 -0.00376 0.00019 -0.00357 2.48170 D6 -0.67175 -0.00013 -0.00264 -0.00023 -0.00287 -0.67462 D7 -1.05887 -0.00086 -0.00345 0.00178 -0.00167 -1.06054 D8 2.06730 -0.00064 -0.00234 0.00136 -0.00097 2.06632 D9 0.01713 0.00040 -0.00283 0.00414 0.00131 0.01845 D10 -3.10913 -0.00012 -0.00124 0.00114 -0.00010 -3.10923 D11 -3.14017 0.00063 -0.00187 0.00402 0.00215 -3.13801 D12 0.01676 0.00011 -0.00028 0.00102 0.00074 0.01750 D13 1.05869 0.00087 0.00372 -0.00201 0.00170 1.06039 D14 -2.48534 0.00035 0.00392 -0.00037 0.00355 -2.48179 D15 -2.06769 0.00065 0.00279 -0.00190 0.00089 -2.06680 D16 0.67147 0.00013 0.00300 -0.00026 0.00274 0.67420 D17 -1.58947 -0.00093 -0.00249 0.00033 -0.00216 -1.59163 D18 1.95819 -0.00048 -0.00262 -0.00152 -0.00414 1.95404 D19 2.66596 -0.00011 -0.00109 0.00138 0.00029 2.66625 D20 -0.06957 0.00034 -0.00122 -0.00047 -0.00170 -0.07127 D21 -0.01707 -0.00040 0.00273 -0.00405 -0.00132 -0.01839 D22 3.10919 0.00012 0.00114 -0.00105 0.00009 3.10929 D23 3.14045 -0.00063 0.00157 -0.00361 -0.00204 3.13841 D24 -0.01648 -0.00011 -0.00001 -0.00061 -0.00063 -0.01710 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.010187 0.001800 NO RMS Displacement 0.002653 0.001200 NO Predicted change in Energy=-3.677621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:27:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.455134 1.758342 -1.157560 2 6 0 0.220741 1.009176 -0.410587 3 6 0 -0.065141 -1.372922 0.004144 4 6 0 1.167666 0.744974 0.713449 5 6 0 -1.223451 0.626733 -0.167843 6 6 0 -1.322103 -0.751964 0.078193 7 6 0 1.005321 -0.345262 -0.294012 8 1 0 2.083957 1.292237 0.904632 9 1 0 -2.039658 1.334703 -0.173888 10 1 0 -2.244495 -1.266458 0.308518 11 1 0 1.824344 -0.605301 -0.954115 12 1 0 0.137684 -2.424258 0.149070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083586 0.000000 3 C 3.380097 2.434773 0.000000 4 C 2.243945 1.493295 2.551158 0.000000 5 C 2.253382 1.513565 2.317300 2.551098 0.000000 6 C 3.314710 2.391838 1.403933 2.973773 1.403949 7 C 2.339566 1.569605 1.513562 1.493301 2.434773 8 H 2.668886 2.298152 3.540137 1.084268 3.540064 9 H 2.714971 2.295952 3.355837 3.379656 1.080486 10 H 4.311241 3.431182 2.203081 3.981542 2.203094 11 H 2.739148 2.339552 2.253365 2.243934 3.380117 12 H 4.393427 3.479740 1.080486 3.379855 3.355841 6 7 8 9 10 6 C 0.000000 7 C 2.391830 0.000000 8 H 4.057464 2.298175 0.000000 9 H 2.220948 3.479743 4.262536 0.000000 10 H 1.080999 3.431174 5.063376 2.653434 0.000000 11 H 3.314710 1.083584 2.668894 4.393504 4.311244 12 H 2.220939 2.295940 4.262768 4.356019 2.653432 11 12 11 H 0.000000 12 H 2.714856 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): 6.9621843 4.7421118 3.2674462 Leave Link 202 at Fri Apr 3 09:27:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2924575914 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 09:27:10 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 1.947D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:27:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:27:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 09:27:13 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 09:27:16 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 484255 Integrals KEPT IN MEMORY IBUJAK length= 29304 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. 2ND ORD PT ENERGY CV -0.000001 CU -0.000002 UV -0.000002 TOTAL -227.817530 ITN= 1 MaxIt= 64 E= -227.8175246640 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8175318545 DE=-7.19D-06 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8175327193 DE=-8.65D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8175328878 ( 124) 0.9387317 ( 147) 0.2658688 ( 156)-0.1747373 ( 19)-0.1147147 ( 41)-0.0340810 ( 102)-0.0248592 ( 45) 0.0217931 ( 47)-0.0203703 ( 42) 0.0172501 ( 12) 0.0155688 ( 129) 0.0152258 ( 123)-0.0141961 ( 116)-0.0141323 ( 157) 0.0106747 ( 73)-0.0091459 ( 119)-0.0064294 ( 26) 0.0051723 ( 120) 0.0050938 ( 78) 0.0047479 ( 138) 0.0047474 ( 58)-0.0045820 ( 137)-0.0045702 ( 145)-0.0044797 ( 64) 0.0041893 ( 52)-0.0038345 ( 122) 0.0036790 ( 39)-0.0033492 ( 164)-0.0032704 ( 154) 0.0030645 ( 34)-0.0029913 ( 172) 0.0028881 ( 36)-0.0028816 ( 135)-0.0027813 ( 110) 0.0027007 ( 57) 0.0023488 ( 82) 0.0021901 ( 86)-0.0020760 ( 59) 0.0020494 ( 152) 0.0020390 ( 173) 0.0017491 ( 50) 0.0016994 ( 132)-0.0016773 ( 83)-0.0016723 ( 174)-0.0012895 ( 100) 0.0011501 ( 23)-0.0011450 ( 141)-0.0011299 ( 142) 0.0008569 ( 103)-0.0006855 ( 32) 0.0006649 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999255D+00 2 -0.219574D-03 0.100012D+01 3 -0.319341D-06 0.101326D-04 0.333172D-01 4 0.194306D-04 -0.550647D-06 -0.242509D-06 0.186472D+01 5 -0.361248D-05 0.275088D-06 -0.105010D-06 0.460457D-05 0.134934D+00 6 -0.439393D-04 0.118398D-05 -0.595355D-06 -0.282354D-05 -0.213863D-04 6 6 0.196766D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:27:17 2009, MaxMem= 157286400 cpu: 0.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:27:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 157382 TIMES. Leave Link 702 at Fri Apr 3 09:27:20 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:27:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.70060926D-02 3.53701771D-02-1.07619478D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012523 0.000057355 0.000107601 2 6 0.000196588 0.000318417 -0.000254263 3 6 0.000134481 -0.000342467 0.000198473 4 6 -0.000013264 -0.000006749 -0.000034368 5 6 -0.000244886 0.000294353 0.000150888 6 6 -0.000501529 -0.000293921 -0.000161889 7 6 0.000385029 -0.000020919 -0.000237015 8 1 -0.000004850 -0.000007674 -0.000020058 9 1 0.000011355 -0.000005608 0.000078323 10 1 0.000018294 0.000008572 -0.000025132 11 1 0.000036488 -0.000024608 0.000114016 12 1 -0.000005182 0.000023251 0.000083426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501529 RMS 0.000179855 Leave Link 716 at Fri Apr 3 09:27:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000446877 RMS 0.000145268 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 Trust test= 2.35D-01 RLast= 1.31D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00908 0.00981 0.01307 0.01371 0.01960 Eigenvalues --- 0.02001 0.02357 0.04179 0.05305 0.12124 Eigenvalues --- 0.14111 0.14748 0.15416 0.15997 0.15999 Eigenvalues --- 0.16003 0.20925 0.27785 0.28155 0.29304 Eigenvalues --- 0.31130 0.35485 0.35575 0.35590 0.35884 Eigenvalues --- 0.35934 0.35936 0.41456 0.43613 0.67009 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31134944D-06. Quartic linear search produced a step of -0.42970. Iteration 1 RMS(Cart)= 0.00122759 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04768 -0.00004 -0.00007 0.00002 -0.00005 2.04763 R2 2.82192 0.00010 -0.00012 0.00003 -0.00009 2.82183 R3 2.86022 0.00035 0.00100 -0.00033 0.00067 2.86090 R4 2.65305 0.00045 0.00060 -0.00014 0.00046 2.65351 R5 2.86022 0.00034 0.00102 -0.00036 0.00066 2.86088 R6 2.04182 -0.00001 0.00001 -0.00002 -0.00001 2.04181 R7 2.82193 0.00010 -0.00014 0.00005 -0.00008 2.82185 R8 2.04897 -0.00001 -0.00004 0.00002 -0.00002 2.04895 R9 2.65308 0.00044 0.00063 -0.00017 0.00046 2.65353 R10 2.04182 -0.00001 0.00001 -0.00002 -0.00001 2.04181 R11 2.04279 -0.00002 -0.00004 0.00000 -0.00003 2.04276 R12 2.04768 -0.00004 -0.00007 0.00002 -0.00005 2.04763 A1 2.09907 0.00001 0.00030 -0.00061 -0.00030 2.09877 A2 2.08478 0.00005 -0.00002 -0.00007 -0.00010 2.08468 A3 2.02598 -0.00005 -0.00055 0.00023 -0.00033 2.02565 A4 1.92122 0.00004 0.00007 0.00008 0.00015 1.92136 A5 2.20354 -0.00004 -0.00006 -0.00006 -0.00012 2.20342 A6 2.15833 0.00000 0.00000 -0.00002 -0.00002 2.15831 A7 1.10672 0.00036 -0.00013 0.00039 0.00026 1.10698 A8 2.18867 -0.00006 0.00029 -0.00028 0.00001 2.18868 A9 2.18870 -0.00006 0.00028 -0.00029 -0.00001 2.18869 A10 1.92121 0.00005 0.00006 0.00012 0.00017 1.92138 A11 2.15835 -0.00001 0.00000 -0.00004 -0.00004 2.15831 A12 2.20352 -0.00004 -0.00005 -0.00007 -0.00013 2.20340 A13 1.94141 0.00004 -0.00028 0.00014 -0.00014 1.94127 A14 2.17084 -0.00002 0.00013 -0.00008 0.00005 2.17089 A15 2.17084 -0.00002 0.00013 -0.00008 0.00005 2.17089 A16 2.02605 -0.00005 -0.00063 0.00026 -0.00037 2.02568 A17 2.08476 0.00005 -0.00002 -0.00008 -0.00010 2.08466 A18 2.09905 0.00001 0.00035 -0.00065 -0.00030 2.09874 D1 -1.95406 -0.00010 -0.00023 -0.00166 -0.00188 -1.95594 D2 0.07129 0.00003 -0.00001 -0.00174 -0.00175 0.06954 D3 1.59167 -0.00013 0.00050 -0.00047 0.00003 1.59171 D4 -2.66616 0.00000 0.00072 -0.00055 0.00016 -2.66600 D5 2.48170 0.00008 -0.00067 0.00090 0.00023 2.48193 D6 -0.67462 0.00006 -0.00031 0.00112 0.00081 -0.67381 D7 -1.06054 0.00010 -0.00131 -0.00042 -0.00172 -1.06226 D8 2.06632 0.00008 -0.00095 -0.00019 -0.00114 2.06518 D9 0.01845 -0.00023 -0.00222 -0.00120 -0.00342 0.01502 D10 -3.10923 0.00000 -0.00068 0.00016 -0.00052 -3.10975 D11 -3.13801 -0.00025 -0.00202 -0.00086 -0.00288 -3.14089 D12 0.01750 -0.00002 -0.00048 0.00050 0.00002 0.01752 D13 1.06039 -0.00009 0.00145 0.00043 0.00188 1.06227 D14 -2.48179 -0.00008 0.00077 -0.00097 -0.00020 -2.48199 D15 -2.06680 -0.00007 0.00125 0.00010 0.00135 -2.06545 D16 0.67420 -0.00006 0.00058 -0.00130 -0.00072 0.67348 D17 -1.59163 0.00013 -0.00053 0.00041 -0.00012 -1.59175 D18 1.95404 0.00011 0.00024 0.00168 0.00192 1.95597 D19 2.66625 0.00000 -0.00076 0.00048 -0.00028 2.66597 D20 -0.07127 -0.00003 0.00001 0.00176 0.00177 -0.06950 D21 -0.01839 0.00022 0.00217 0.00120 0.00337 -0.01502 D22 3.10929 0.00000 0.00063 -0.00016 0.00047 3.10975 D23 3.13841 0.00024 0.00180 0.00097 0.00277 3.14117 D24 -0.01710 0.00002 0.00026 -0.00039 -0.00013 -0.01724 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.003811 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-1.935166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:27:24 2009, MaxMem= 157286400 cpu: 0.0 (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 09:27:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 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 09:27:26 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 1.948D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:27:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:27:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 09:27:30 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 09:27:32 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 484255 Integrals KEPT IN MEMORY IBUJAK length= 29304 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. 2ND ORD PT ENERGY CV -0.000001 CU 0.000000 UV -0.000001 TOTAL -227.817533 ITN= 1 MaxIt= 64 E= -227.8175316522 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8175338849 DE=-2.23D-06 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8175342465 DE=-3.62D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8175343211 ( 124) 0.9386786 ( 147) 0.2659657 ( 156)-0.1748229 ( 19)-0.1147883 ( 41)-0.0341143 ( 102)-0.0248889 ( 45) 0.0218183 ( 47)-0.0203633 ( 42) 0.0172363 ( 12) 0.0155370 ( 129) 0.0152284 ( 123)-0.0141739 ( 116)-0.0141214 ( 157) 0.0106579 ( 73)-0.0091303 ( 119)-0.0064397 ( 26) 0.0051648 ( 120) 0.0050900 ( 138) 0.0047557 ( 78) 0.0047470 ( 58)-0.0045786 ( 137)-0.0045715 ( 145)-0.0044776 ( 64) 0.0041887 ( 52)-0.0038283 ( 122) 0.0036848 ( 39)-0.0033292 ( 164)-0.0032669 ( 154) 0.0030585 ( 34)-0.0029871 ( 172) 0.0028971 ( 36)-0.0028958 ( 135)-0.0027638 ( 110) 0.0027183 ( 57) 0.0023364 ( 82) 0.0021837 ( 86)-0.0020720 ( 59) 0.0020534 ( 152) 0.0020402 ( 173) 0.0017355 ( 50) 0.0016901 ( 132)-0.0016800 ( 83)-0.0016661 ( 174)-0.0012880 ( 100) 0.0011493 ( 23)-0.0011452 ( 141)-0.0011233 ( 142) 0.0008609 ( 103)-0.0006854 ( 32) 0.0006650 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999254D+00 2 -0.122560D-03 0.100012D+01 3 0.147991D-06 0.217007D-04 0.333577D-01 4 -0.464541D-05 0.218461D-06 0.694090D-06 0.186460D+01 5 0.331874D-05 -0.116894D-06 0.103485D-06 0.549863D-05 0.135048D+00 6 0.833762D-05 -0.145870D-05 0.365777D-07 -0.701563D-07 -0.230429D-04 6 6 0.196762D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:27:34 2009, MaxMem= 157286400 cpu: 0.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:27:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 157350 TIMES. Leave Link 702 at Fri Apr 3 09:27:37 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:27:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.69882821D-02 3.53775474D-02-1.07186186D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000023138 -0.000055966 -0.000039715 2 6 0.000031334 0.000162816 -0.000030268 3 6 0.000016678 -0.000111122 -0.000042277 4 6 -0.000021360 -0.000000216 0.000128654 5 6 -0.000086206 0.000062094 -0.000047916 6 6 -0.000096539 -0.000033979 0.000167656 7 6 0.000172700 -0.000058504 -0.000002743 8 1 -0.000003135 -0.000004053 -0.000022901 9 1 -0.000004115 -0.000005049 -0.000031580 10 1 0.000005134 0.000003615 0.000000682 11 1 -0.000033258 0.000044641 -0.000049191 12 1 -0.000004371 -0.000004276 -0.000030400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172700 RMS 0.000066376 Leave Link 716 at Fri Apr 3 09:27:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115042 RMS 0.000041167 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 4 Trust test= 7.41D-01 RLast= 8.12D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00909 0.01034 0.01326 0.01372 0.01963 Eigenvalues --- 0.02021 0.04179 0.04257 0.05169 0.12118 Eigenvalues --- 0.13768 0.15408 0.15995 0.15997 0.15998 Eigenvalues --- 0.16172 0.21012 0.28168 0.28899 0.29305 Eigenvalues --- 0.32651 0.35496 0.35575 0.35598 0.35885 Eigenvalues --- 0.35924 0.35934 0.43559 0.44534 0.58160 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.60426356D-07. Quartic linear search produced a step of -0.20557. Iteration 1 RMS(Cart)= 0.00040601 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04763 -0.00001 0.00001 -0.00003 -0.00002 2.04761 R2 2.82183 0.00008 0.00002 0.00014 0.00016 2.82199 R3 2.86090 0.00009 -0.00014 0.00038 0.00024 2.86114 R4 2.65351 0.00012 -0.00009 0.00035 0.00025 2.65376 R5 2.86088 0.00009 -0.00014 0.00039 0.00026 2.86114 R6 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R7 2.82185 0.00008 0.00002 0.00014 0.00016 2.82201 R8 2.04895 -0.00001 0.00000 -0.00002 -0.00002 2.04894 R9 2.65353 0.00011 -0.00009 0.00032 0.00023 2.65376 R10 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R11 2.04276 -0.00001 0.00001 -0.00002 -0.00002 2.04274 R12 2.04763 -0.00001 0.00001 -0.00003 -0.00002 2.04761 A1 2.09877 0.00002 0.00006 0.00011 0.00017 2.09894 A2 2.08468 0.00002 0.00002 0.00031 0.00033 2.08501 A3 2.02565 -0.00003 0.00007 -0.00007 0.00000 2.02565 A4 1.92136 0.00000 -0.00003 0.00009 0.00006 1.92142 A5 2.20342 0.00000 0.00002 -0.00007 -0.00004 2.20338 A6 2.15831 0.00000 0.00000 -0.00002 -0.00002 2.15829 A7 1.10698 0.00000 -0.00005 0.00032 0.00027 1.10725 A8 2.18868 -0.00004 0.00000 -0.00022 -0.00022 2.18846 A9 2.18869 -0.00004 0.00000 -0.00024 -0.00024 2.18845 A10 1.92138 -0.00001 -0.00004 0.00006 0.00003 1.92141 A11 2.15831 0.00000 0.00001 -0.00001 0.00000 2.15830 A12 2.20340 0.00000 0.00003 -0.00005 -0.00002 2.20338 A13 1.94127 -0.00001 0.00003 0.00003 0.00006 1.94133 A14 2.17089 0.00000 -0.00001 -0.00001 -0.00002 2.17087 A15 2.17089 0.00000 -0.00001 -0.00002 -0.00003 2.17086 A16 2.02568 -0.00003 0.00008 -0.00005 0.00003 2.02571 A17 2.08466 0.00002 0.00002 0.00033 0.00035 2.08501 A18 2.09874 0.00002 0.00006 0.00011 0.00017 2.09891 D1 -1.95594 0.00007 0.00039 0.00085 0.00124 -1.95471 D2 0.06954 0.00003 0.00036 0.00078 0.00114 0.07067 D3 1.59171 0.00003 -0.00001 -0.00012 -0.00013 1.59158 D4 -2.66600 -0.00001 -0.00003 -0.00019 -0.00023 -2.66622 D5 2.48193 -0.00001 -0.00005 -0.00067 -0.00071 2.48122 D6 -0.67381 -0.00001 -0.00017 -0.00055 -0.00072 -0.67453 D7 -1.06226 0.00003 0.00035 0.00025 0.00060 -1.06166 D8 2.06518 0.00002 0.00024 0.00036 0.00060 2.06578 D9 0.01502 0.00006 0.00070 0.00016 0.00086 0.01588 D10 -3.10975 0.00000 0.00011 -0.00011 0.00000 -3.10975 D11 -3.14089 0.00005 0.00059 0.00016 0.00075 -3.14014 D12 0.01752 -0.00001 0.00000 -0.00011 -0.00011 0.01740 D13 1.06227 -0.00004 -0.00039 -0.00036 -0.00074 1.06153 D14 -2.48199 0.00001 0.00004 0.00065 0.00069 -2.48130 D15 -2.06545 -0.00003 -0.00028 -0.00036 -0.00063 -2.06608 D16 0.67348 0.00002 0.00015 0.00065 0.00080 0.67428 D17 -1.59175 -0.00002 0.00002 0.00020 0.00022 -1.59152 D18 1.95597 -0.00007 -0.00040 -0.00087 -0.00126 1.95470 D19 2.66597 0.00001 0.00006 0.00025 0.00030 2.66627 D20 -0.06950 -0.00003 -0.00036 -0.00082 -0.00118 -0.07068 D21 -0.01502 -0.00006 -0.00069 -0.00012 -0.00081 -0.01583 D22 3.10975 0.00000 -0.00010 0.00014 0.00005 3.10980 D23 3.14117 -0.00005 -0.00057 -0.00024 -0.00081 3.14036 D24 -0.01724 0.00001 0.00003 0.00002 0.00005 -0.01718 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-3.599177D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(2,4) 1.4932 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.5139 -DE/DX = 0.0001 ! ! R4 R(3,6) 1.4042 -DE/DX = 0.0001 ! ! R5 R(3,7) 1.5139 -DE/DX = 0.0001 ! ! R6 R(3,12) 1.0805 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4933 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4042 -DE/DX = 0.0001 ! ! R10 R(5,9) 1.0805 -DE/DX = 0.0 ! ! R11 R(6,10) 1.081 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0836 -DE/DX = 0.0 ! ! A1 A(1,2,4) 120.2507 -DE/DX = 0.0 ! ! A2 A(1,2,5) 119.4436 -DE/DX = 0.0 ! ! A3 A(4,2,5) 116.0615 -DE/DX = 0.0 ! ! A4 A(6,3,7) 110.086 -DE/DX = 0.0 ! ! A5 A(6,3,12) 126.2466 -DE/DX = 0.0 ! ! A6 A(7,3,12) 123.662 -DE/DX = 0.0 ! ! A7 A(2,4,7) 63.4254 -DE/DX = 0.0 ! ! A8 A(2,4,8) 125.4022 -DE/DX = 0.0 ! ! A9 A(7,4,8) 125.4028 -DE/DX = 0.0 ! ! A10 A(2,5,6) 110.0871 -DE/DX = 0.0 ! ! A11 A(2,5,9) 123.6619 -DE/DX = 0.0 ! ! A12 A(6,5,9) 126.2455 -DE/DX = 0.0 ! ! A13 A(3,6,5) 111.2265 -DE/DX = 0.0 ! ! A14 A(3,6,10) 124.3831 -DE/DX = 0.0 ! ! A15 A(5,6,10) 124.3828 -DE/DX = 0.0 ! ! A16 A(3,7,4) 116.0629 -DE/DX = 0.0 ! ! A17 A(3,7,11) 119.4424 -DE/DX = 0.0 ! ! A18 A(4,7,11) 120.2492 -DE/DX = 0.0 ! ! D1 D(1,2,4,7) -112.0674 -DE/DX = 0.0001 ! ! D2 D(1,2,4,8) 3.9842 -DE/DX = 0.0 ! ! D3 D(5,2,4,7) 91.1981 -DE/DX = 0.0 ! ! D4 D(5,2,4,8) -152.7503 -DE/DX = 0.0 ! ! D5 D(1,2,5,6) 142.2042 -DE/DX = 0.0 ! ! D6 D(1,2,5,9) -38.6066 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -60.8632 -DE/DX = 0.0 ! ! D8 D(4,2,5,9) 118.3261 -DE/DX = 0.0 ! ! D9 D(7,3,6,5) 0.8607 -DE/DX = 0.0001 ! ! D10 D(7,3,6,10) -178.1756 -DE/DX = 0.0 ! ! D11 D(12,3,6,5) -179.9599 -DE/DX = 0.0001 ! ! D12 D(12,3,6,10) 1.0038 -DE/DX = 0.0 ! ! D13 D(6,3,7,4) 60.8635 -DE/DX = 0.0 ! ! D14 D(6,3,7,11) -142.2075 -DE/DX = 0.0 ! ! D15 D(12,3,7,4) -118.3414 -DE/DX = 0.0 ! ! D16 D(12,3,7,11) 38.5875 -DE/DX = 0.0 ! ! D17 D(2,4,7,3) -91.2005 -DE/DX = 0.0 ! ! D18 D(2,4,7,11) 112.0687 -DE/DX = -0.0001 ! ! D19 D(8,4,7,3) 152.7488 -DE/DX = 0.0 ! ! D20 D(8,4,7,11) -3.982 -DE/DX = 0.0 ! ! D21 D(2,5,6,3) -0.8606 -DE/DX = -0.0001 ! ! D22 D(2,5,6,10) 178.1757 -DE/DX = 0.0 ! ! D23 D(9,5,6,3) 179.9761 -DE/DX = -0.0001 ! ! D24 D(9,5,6,10) -0.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 11 0.002 Angstoms. Leave Link 103 at Fri Apr 3 09:27:40 2009, MaxMem= 157286400 cpu: 0.0 (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 09:27:41 2009, MaxMem= 157286400 cpu: 0.1 (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 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00007 -0.00482 0.00006 -0.00456 0.00010 2 2 C 1S -0.00076 0.70276 -0.00489 0.70026 -0.00206 3 2S -0.00403 0.02902 0.00514 0.02221 -0.00011 4 2PX -0.00336 0.00169 -0.00209 -0.00063 -0.00007 5 2PY -0.00035 -0.00348 -0.00069 0.00202 -0.00010 6 2PZ -0.00280 0.00028 0.00130 0.00148 0.00006 7 3 C 1S -0.19618 0.00229 -0.67303 -0.00427 -0.02394 8 2S -0.00713 0.00427 -0.02407 -0.00410 0.00624 9 2PX 0.00026 0.00216 0.00075 -0.00197 -0.00405 10 2PY -0.00032 0.00196 -0.00063 -0.00209 0.00197 11 2PZ -0.00018 -0.00059 -0.00004 0.00057 0.00024 12 4 C 1S 0.95285 0.00000 -0.27777 0.00006 0.00248 13 2S 0.03220 -0.00002 -0.00918 -0.00709 0.00013 14 2PX 0.00075 0.00205 -0.00047 0.00153 -0.00009 15 2PY 0.00000 -0.00353 -0.00014 0.00119 -0.00005 16 2PZ -0.00500 0.00031 0.00157 0.00342 0.00001 17 5 C 1S -0.19603 -0.00231 -0.67357 -0.00426 -0.02393 18 2S -0.00712 -0.00429 -0.02409 -0.00408 0.00624 19 2PX -0.00013 -0.00283 -0.00016 -0.00282 -0.00034 20 2PY 0.00036 -0.00084 0.00095 -0.00060 -0.00443 21 2PZ -0.00024 0.00050 -0.00018 0.00044 0.00079 22 6 C 1S 0.01155 -0.00001 0.03073 -0.00261 -0.99163 23 2S 0.00328 0.00000 0.01062 0.00035 -0.03595 24 2PX 0.00083 -0.00004 0.00287 0.00002 -0.00140 25 2PY 0.00045 0.00007 0.00161 0.00001 -0.00079 26 2PZ -0.00042 -0.00001 -0.00066 0.00000 0.00020 27 7 C 1S -0.00076 -0.69963 -0.00489 0.70338 -0.00206 28 2S -0.00403 -0.02892 0.00514 0.02234 -0.00011 29 2PX -0.00178 0.00218 -0.00173 0.00131 -0.00013 30 2PY -0.00309 -0.00320 -0.00130 -0.00132 -0.00001 31 2PZ -0.00257 0.00031 0.00135 0.00177 0.00005 32 8 H 1S -0.00644 0.00000 0.00194 0.00002 0.00000 33 9 H 1S 0.00131 0.00010 0.00465 -0.00011 0.00005 34 10 H 1S -0.00012 0.00000 -0.00037 -0.00013 0.00670 35 11 H 1S 0.00007 0.00480 0.00006 -0.00458 0.00010 36 12 H 1S 0.00131 -0.00010 0.00465 -0.00011 0.00005 6 7 8 9 10 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S -0.00004 0.06216 0.06117 0.09500 0.21990 2 2 C 1S -0.00293 -0.10784 -0.07030 -0.09755 -0.11124 3 2S 0.00405 0.26127 0.17925 0.29090 0.35928 4 2PX -0.00279 -0.01963 0.09593 -0.09080 0.03094 5 2PY -0.00068 0.02752 0.05067 0.03916 0.13400 6 2PZ 0.00044 0.09852 0.08282 0.00815 -0.03531 7 3 C 1S 0.70186 -0.09637 0.08040 0.14090 -0.07699 8 2S 0.02472 0.24909 -0.21443 -0.40388 0.23502 9 2PX -0.00060 -0.00572 0.10759 -0.03704 -0.12688 10 2PY 0.00088 0.06691 -0.01990 -0.00747 -0.10177 11 2PZ -0.00001 -0.00152 -0.00876 0.00333 0.03479 12 4 C 1S 0.00021 -0.09983 -0.12578 0.00000 0.00000 13 2S 0.00001 0.26330 0.34948 -0.00001 -0.00001 14 2PX -0.00003 -0.04275 -0.01355 -0.03723 -0.07195 15 2PY 0.00005 -0.03264 -0.01702 0.06427 0.12422 16 2PZ -0.00001 -0.09162 -0.10669 -0.00553 -0.01069 17 5 C 1S -0.70138 -0.09637 0.08038 -0.14091 0.07699 18 2S -0.02471 0.24908 -0.21440 0.40390 -0.23502 19 2PX -0.00046 0.05497 0.03731 0.02522 0.15385 20 2PY 0.00095 -0.03787 0.10143 0.02787 0.05521 21 2PZ -0.00014 0.00749 -0.01921 -0.00505 -0.03083 22 6 C 1S -0.00002 -0.10048 0.14661 -0.00001 0.00000 23 2S 0.00000 0.25811 -0.39173 0.00002 0.00000 24 2PX -0.00267 0.06228 -0.04493 -0.08218 0.10749 25 2PY 0.00460 0.03424 -0.02611 0.14188 -0.18557 26 2PZ -0.00040 -0.02127 -0.00105 -0.01219 0.01595 27 7 C 1S 0.00293 -0.10784 -0.07029 0.09755 0.11124 28 2S -0.00405 0.26127 0.17923 -0.29092 -0.35927 29 2PX 0.00202 0.00661 0.08556 0.01224 -0.13369 30 2PY 0.00202 -0.01778 0.06858 0.09644 0.04339 31 2PZ -0.00056 0.10242 0.08128 -0.01981 0.02004 32 8 H 1S 0.00000 0.03723 0.08439 0.00000 0.00000 33 9 H 1S 0.00467 0.03517 -0.05836 0.13641 -0.14958 34 10 H 1S 0.00000 0.04147 -0.10339 0.00001 0.00000 35 11 H 1S 0.00004 0.06216 0.06116 -0.09500 -0.21989 36 12 H 1S -0.00468 0.03517 -0.05836 -0.13640 0.14958 11 12 13 14 15 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.10084 -0.13345 -0.24892 -0.13120 0.09990 2 2 C 1S -0.05669 0.04745 0.02925 -0.00785 0.02281 3 2S 0.17984 -0.14309 -0.10416 0.01407 -0.08847 4 2PX -0.15953 -0.03822 -0.08473 0.08332 0.08419 5 2PY 0.02646 -0.06655 -0.17392 -0.07248 0.08226 6 2PZ -0.08164 0.02966 0.21944 0.20477 -0.10744 7 3 C 1S -0.04760 -0.07139 -0.00452 0.00332 -0.02694 8 2S 0.14685 0.23235 0.00910 -0.00576 0.09550 9 2PX 0.16621 0.07568 -0.01521 0.07023 -0.17183 10 2PY 0.00656 -0.21156 0.18282 -0.17818 0.36247 11 2PZ -0.02278 0.02022 -0.01576 0.03461 -0.02251 12 4 C 1S 0.11863 -0.06640 -0.02740 0.00854 0.00000 13 2S -0.36247 0.21142 0.08303 -0.03172 0.00000 14 2PX -0.11095 0.17712 -0.09185 -0.29469 0.03975 15 2PY -0.06108 0.10803 -0.05607 -0.18619 -0.06864 16 2PZ 0.03705 0.06297 -0.03331 -0.18010 0.00590 17 5 C 1S -0.04760 -0.07139 -0.00451 0.00333 0.02694 18 2S 0.14687 0.23234 0.00908 -0.00577 -0.09550 19 2PX 0.09050 -0.14614 0.15128 -0.12112 -0.22843 20 2PY 0.13726 0.17139 -0.10457 0.15220 0.32847 21 2PZ -0.03401 -0.01267 0.00893 0.00621 -0.03687 22 6 C 1S 0.11250 0.07080 0.02735 0.01232 0.00000 23 2S -0.33920 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2PZ -0.19768 -0.00478 0.02371 0.03141 0.00979 32 8 H 1S 0.06611 -0.00931 0.03512 0.05641 0.02202 33 9 H 1S -0.00599 -0.11521 0.29350 -0.40558 0.35092 34 10 H 1S 0.01143 0.02702 -0.09064 0.05975 0.09829 35 11 H 1S 0.06266 -0.01016 0.04074 0.04199 -0.00167 36 12 H 1S -0.00326 -0.02006 0.07959 0.01187 -0.07647 21 22 23 24 25 21 2PZ 0.89420 22 6 C 1S -0.01891 2.07035 23 2S 0.04911 -0.21365 0.81346 24 2PX 0.05777 0.00162 -0.00938 0.61404 25 2PY 0.15980 0.00113 -0.00643 0.00997 0.60958 26 2PZ 0.40188 0.00231 -0.01158 0.02670 0.03504 27 7 C 1S -0.00186 -0.00608 0.02233 0.02162 0.00506 28 2S 0.01384 0.02441 -0.08015 -0.09156 -0.02204 29 2PX -0.01664 -0.03015 0.12341 0.08907 0.00169 30 2PY 0.02028 -0.00251 0.00369 0.05608 -0.03027 31 2PZ -0.04378 -0.00258 0.01539 -0.02062 0.01111 32 8 H 1S 0.00681 0.00493 -0.02439 -0.00307 0.00327 33 9 H 1S -0.00260 0.02647 -0.09154 0.04711 -0.11144 34 10 H 1S -0.02555 -0.11249 0.28947 -0.46320 -0.25835 35 11 H 1S -0.00846 -0.01387 0.05553 0.05985 -0.01321 36 12 H 1S 0.01405 0.02647 -0.09154 -0.07439 0.09832 26 27 28 29 30 26 2PZ 0.82825 27 7 C 1S -0.00847 2.06753 28 2S 0.04077 -0.22062 0.88811 29 2PX -0.05848 -0.00313 -0.01231 0.69625 30 2PY 0.03900 0.00828 -0.01232 -0.01869 0.59054 31 2PZ -0.07294 0.00255 -0.00325 0.09485 -0.06006 32 8 H 1S 0.05872 0.01562 -0.04097 -0.09895 -0.02856 33 9 H 1S 0.02463 -0.01159 0.04477 -0.06594 0.04743 34 10 H 1S 0.11585 -0.01824 0.07603 -0.07732 -0.05007 35 11 H 1S 0.02796 -0.10993 0.26909 0.41802 -0.13190 36 12 H 1S 0.00660 0.02592 -0.09440 0.04076 0.11391 31 32 33 34 35 31 2PZ 0.75242 32 8 H 1S -0.09938 0.59272 33 9 H 1S -0.04262 -0.00557 0.58914 34 10 H 1S 0.00935 0.02352 -0.04573 0.58990 35 11 H 1S -0.33240 -0.05756 -0.02419 -0.03207 0.59978 36 12 H 1S -0.04045 -0.00557 -0.04098 -0.04574 -0.02875 36 36 12 H 1S 0.58914 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.59978 2 2 C 1S -0.00695 2.06753 3 2S 0.13306 -0.05479 0.88811 4 2PX 0.01215 0.00000 0.00000 0.60240 5 2PY 0.12438 0.00000 0.00000 0.00000 0.71614 6 2PZ 0.12173 0.00000 0.00000 0.00000 0.00000 7 3 C 1S 0.00000 0.00000 0.00003 0.00001 0.00009 8 2S 0.00028 0.00003 -0.00340 -0.00055 -0.00836 9 2PX 0.00004 0.00000 0.00029 -0.00057 -0.00048 10 2PY 0.00038 0.00007 -0.00544 -0.00030 -0.00860 11 2PZ 0.00005 0.00000 -0.00036 0.00002 -0.00090 12 4 C 1S 0.00005 0.00000 -0.00074 -0.00128 0.00017 13 2S -0.00164 -0.00071 -0.00939 0.01723 -0.00751 14 2PX -0.00132 -0.00192 0.03965 0.00359 -0.00434 15 2PY -0.00584 -0.00044 0.01313 0.00922 0.00639 16 2PZ -0.00740 -0.00189 0.02953 0.03768 -0.00501 17 5 C 1S 0.00009 0.00000 -0.00149 -0.00440 -0.00024 18 2S -0.00691 -0.00149 0.02823 0.09436 0.00436 19 2PX -0.00624 -0.00420 0.08877 0.12155 0.00913 20 2PY -0.00296 -0.00035 0.00764 0.01919 -0.00174 21 2PZ -0.00344 -0.00014 0.00316 0.00616 0.00063 22 6 C 1S 0.00000 0.00000 0.00005 0.00005 0.00008 23 2S 0.00046 0.00004 -0.00516 -0.00388 -0.00740 24 2PX 0.00012 0.00005 -0.00412 -0.00087 -0.00322 25 2PY 0.00063 0.00005 -0.00437 -0.00692 -0.00120 26 2PZ -0.00011 0.00001 -0.00085 -0.00001 -0.00181 27 7 C 1S 0.00003 0.00000 -0.00021 -0.00041 -0.00229 28 2S -0.00107 -0.00021 -0.01929 0.00252 0.04999 29 2PX -0.00086 -0.00089 0.02192 -0.00477 0.05866 30 2PY -0.00492 -0.00159 0.02286 0.02759 0.07000 31 2PZ -0.00356 -0.00012 0.00413 0.00231 0.00776 32 8 H 1S -0.00206 0.00006 -0.00306 -0.00539 -0.00103 33 9 H 1S -0.00094 0.00010 -0.00707 -0.01196 -0.00036 34 10 H 1S -0.00003 0.00000 0.00047 0.00061 0.00028 35 11 H 1S -0.00168 0.00003 -0.00107 -0.00248 -0.00487 36 12 H 1S -0.00002 0.00000 0.00024 0.00000 0.00077 6 7 8 9 10 6 2PZ 0.72067 7 3 C 1S 0.00000 2.07044 8 2S 0.00023 -0.05524 0.85364 9 2PX 0.00006 0.00000 0.00000 0.59652 10 2PY 0.00020 0.00000 0.00000 0.00000 0.61225 11 2PZ -0.00080 0.00000 0.00000 0.00000 0.00000 12 4 C 1S -0.00300 0.00000 0.00001 0.00002 0.00003 13 2S 0.06089 0.00001 -0.00156 -0.00178 -0.00304 14 2PX 0.07950 0.00000 -0.00036 -0.00002 -0.00034 15 2PY 0.01765 0.00004 -0.00473 -0.00342 -0.00416 16 2PZ 0.02720 0.00000 0.00029 0.00002 -0.00037 17 5 C 1S -0.00014 0.00000 0.00007 0.00002 0.00012 18 2S 0.00324 0.00007 -0.00726 -0.00172 -0.00980 19 2PX 0.00663 0.00005 -0.00409 0.00016 -0.00307 20 2PY 0.00088 0.00010 -0.00751 -0.00590 -0.00499 21 2PZ 0.00372 0.00000 -0.00002 0.00002 -0.00021 22 6 C 1S 0.00000 0.00000 -0.00235 -0.00543 -0.00117 23 2S 0.00013 -0.00239 0.03643 0.09147 0.01848 24 2PX 0.00002 -0.00542 0.08889 0.08023 0.03460 25 2PY -0.00065 -0.00144 0.02476 0.05092 -0.00739 26 2PZ -0.00124 -0.00002 0.00039 0.00154 -0.00069 27 7 C 1S 0.00009 0.00000 -0.00149 -0.00244 -0.00205 28 2S -0.00359 -0.00149 0.02823 0.05241 0.04274 29 2PX -0.00186 -0.00226 0.04658 0.01705 0.04700 30 2PY -0.00533 -0.00231 0.05044 0.06641 0.01163 31 2PZ 0.01030 -0.00021 0.00495 0.00687 0.00469 32 8 H 1S -0.00539 0.00000 0.00016 0.00022 0.00023 33 9 H 1S -0.00030 0.00000 0.00059 0.00044 0.00049 34 10 H 1S 0.00002 0.00013 -0.00808 -0.01341 0.00000 35 11 H 1S -0.00199 0.00009 -0.00691 -0.00828 -0.00114 36 12 H 1S -0.00005 -0.00734 0.14565 0.00884 0.23890 11 12 13 14 15 11 2PZ 0.89335 12 4 C 1S 0.00001 2.07440 13 2S -0.00093 -0.06429 1.06261 14 2PX 0.00025 0.00000 0.00000 0.68358 15 2PY -0.00102 0.00000 0.00000 0.00000 0.70934 16 2PZ 0.00012 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00001 0.00005 0.00000 18 2S -0.00011 0.00001 -0.00156 -0.00503 0.00011 19 2PX 0.00003 0.00004 -0.00445 -0.00695 0.00018 20 2PY -0.00022 0.00000 -0.00008 -0.00015 -0.00038 21 2PZ -0.00352 0.00001 -0.00121 -0.00100 0.00006 22 6 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 23 2S 0.00031 0.00000 0.00040 0.00010 0.00006 24 2PX 0.00223 0.00000 -0.00017 -0.00053 -0.00004 25 2PY -0.00061 0.00000 -0.00020 -0.00013 -0.00012 26 2PZ 0.08729 0.00000 -0.00069 -0.00043 -0.00017 27 7 C 1S -0.00020 0.00000 -0.00071 0.00009 -0.00304 28 2S 0.00443 -0.00074 -0.00939 -0.00388 0.06955 29 2PX 0.00518 -0.00017 0.00481 0.00515 0.00678 30 2PY 0.00432 -0.00131 0.00952 -0.00282 0.01926 31 2PZ 0.00300 -0.00264 0.05628 -0.00276 0.10830 32 8 H 1S 0.00001 -0.00720 0.13251 0.18181 0.06424 33 9 H 1S 0.00000 0.00000 0.00004 0.00014 0.00003 34 10 H 1S -0.00027 0.00000 -0.00003 -0.00002 -0.00001 35 11 H 1S -0.00324 0.00005 -0.00164 -0.00284 -0.00666 36 12 H 1S 0.00461 0.00000 0.00004 -0.00002 0.00020 16 17 18 19 20 16 2PZ 0.72908 17 5 C 1S 0.00000 2.07044 18 2S 0.00012 -0.05524 0.85365 19 2PX -0.00082 0.00000 0.00000 0.60163 20 2PY 0.00000 0.00000 0.00000 0.00000 0.60628 21 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00235 -0.00005 -0.00636 23 2S 0.00011 -0.00239 0.03643 0.00109 0.10587 24 2PX 0.00003 -0.00002 0.00013 0.00419 -0.00060 25 2PY -0.00001 -0.00664 0.11007 0.00234 0.13556 26 2PZ 0.00023 -0.00022 0.00384 0.00039 0.01272 27 7 C 1S -0.00131 0.00000 0.00003 0.00004 0.00002 28 2S 0.01663 0.00003 -0.00341 -0.00340 -0.00205 29 2PX 0.00372 0.00010 -0.00882 -0.00684 -0.00158 30 2PY 0.02476 0.00000 0.00002 -0.00187 -0.00003 31 2PZ 0.00949 0.00000 0.00011 0.00021 -0.00003 32 8 H 1S 0.00547 0.00000 0.00016 0.00042 0.00003 33 9 H 1S 0.00002 -0.00734 0.14565 0.14413 0.10822 34 10 H 1S 0.00000 0.00013 -0.00808 -0.00322 -0.00983 35 11 H 1S -0.00507 0.00000 0.00028 0.00044 0.00001 36 12 H 1S 0.00001 0.00000 0.00059 0.00006 0.00085 21 22 23 24 25 21 2PZ 0.89420 22 6 C 1S -0.00020 2.07035 23 2S 0.00330 -0.05306 0.81346 24 2PX 0.00038 0.00000 0.00000 0.61404 25 2PY 0.01471 0.00000 0.00000 0.00000 0.60958 26 2PZ 0.07842 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00004 0.00010 0.00000 28 2S -0.00006 0.00005 -0.00516 -0.00840 -0.00035 29 2PX -0.00011 0.00013 -0.01132 -0.01044 -0.00004 30 2PY -0.00006 0.00000 -0.00006 -0.00142 -0.00069 31 2PZ -0.00106 0.00000 0.00022 -0.00047 0.00004 32 8 H 1S 0.00002 0.00000 -0.00003 -0.00001 0.00000 33 9 H 1S 0.00001 0.00012 -0.00790 -0.00172 -0.01183 34 10 H 1S -0.00064 -0.00715 0.14356 0.18591 0.05784 35 11 H 1S 0.00002 0.00000 0.00046 0.00076 -0.00001 36 12 H 1S 0.00002 0.00012 -0.00790 -0.00553 -0.00836 26 27 28 29 30 26 2PZ 0.82825 27 7 C 1S 0.00001 2.06753 28 2S -0.00060 -0.05479 0.88811 29 2PX -0.00135 0.00000 0.00000 0.69625 30 2PY 0.00016 0.00000 0.00000 0.00000 0.59054 31 2PZ -0.00171 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00003 0.00006 -0.00306 -0.00462 -0.00203 33 9 H 1S -0.00031 0.00000 0.00024 0.00053 0.00021 34 10 H 1S 0.01160 0.00000 0.00047 0.00075 0.00014 35 11 H 1S -0.00012 -0.00695 0.13305 0.14846 0.01492 36 12 H 1S 0.00002 0.00010 -0.00707 -0.00154 -0.01029 31 32 33 34 35 31 2PZ 0.75242 32 8 H 1S -0.00516 0.59272 33 9 H 1S -0.00001 0.00000 0.58914 34 10 H 1S 0.00002 0.00000 -0.00169 0.58990 35 11 H 1S 0.09489 -0.00206 -0.00002 -0.00003 0.59978 36 12 H 1S -0.00078 0.00000 -0.00003 -0.00169 -0.00094 36 36 12 H 1S 0.58914 Gross orbital populations: 1 1 1 H 1S 0.93525 2 2 C 1S 1.99226 3 2S 1.16044 4 2PX 0.91285 5 2PY 0.98947 6 2PZ 1.02880 7 3 C 1S 1.99295 8 2S 1.16970 9 2PX 0.93009 10 2PY 0.95903 11 2PZ 0.99300 12 4 C 1S 1.99343 13 2S 1.23337 14 2PX 0.95905 15 2PY 0.99450 16 2PZ 0.86270 17 5 C 1S 1.99295 18 2S 1.16971 19 2PX 0.93628 20 2PY 0.95259 21 2PZ 0.99324 22 6 C 1S 1.99279 23 2S 1.14579 24 2PX 0.96870 25 2PY 0.95554 26 2PZ 1.01456 27 7 C 1S 1.99226 28 2S 1.16044 29 2PX 1.00561 30 2PY 0.87804 31 2PZ 1.04747 32 8 H 1S 0.93706 33 9 H 1S 0.93860 34 10 H 1S 0.93764 35 11 H 1S 0.93525 36 12 H 1S 0.93860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.599776 0.384368 0.000748 -0.016153 -0.019469 0.001090 2 C 0.384368 4.885257 -0.028755 0.305574 0.383460 -0.041237 3 C 0.000748 -0.028755 4.915714 -0.020942 -0.047762 0.490603 4 C -0.016153 0.305574 -0.020942 5.130425 -0.020940 -0.001545 5 C -0.019469 0.383460 -0.047762 -0.020940 4.915727 0.490594 6 C 0.001090 -0.041237 0.490603 -0.001545 0.490594 4.829560 7 C -0.010379 0.237580 0.383465 0.305571 -0.028758 -0.041240 8 H -0.002063 -0.014804 0.000631 0.376825 0.000631 -0.000004 9 H -0.000940 -0.019588 0.001511 0.000223 0.390666 -0.021639 10 H -0.000025 0.001370 -0.021637 -0.000062 -0.021637 0.391754 11 H -0.001684 -0.010379 -0.019470 -0.016152 0.000748 0.001090 12 H -0.000015 0.000966 0.390668 0.000223 0.001511 -0.021639 7 8 9 10 11 12 1 H -0.010379 -0.002063 -0.000940 -0.000025 -0.001684 -0.000015 2 C 0.237580 -0.014804 -0.019588 0.001370 -0.010379 0.000966 3 C 0.383465 0.000631 0.001511 -0.021637 -0.019470 0.390668 4 C 0.305571 0.376825 0.000223 -0.000062 -0.016152 0.000223 5 C -0.028758 0.000631 0.390666 -0.021637 0.000748 0.001511 6 C -0.041240 -0.000004 -0.021639 0.391754 0.001090 -0.021639 7 C 4.885259 -0.014803 0.000966 0.001370 0.384369 -0.019588 8 H -0.014803 0.592719 -0.000005 0.000002 -0.002063 -0.000005 9 H 0.000966 -0.000005 0.589139 -0.001688 -0.000015 -0.000028 10 H 0.001370 0.000002 -0.001688 0.589903 -0.000025 -0.001688 11 H 0.384369 -0.002063 -0.000015 -0.000025 0.599776 -0.000941 12 H -0.019588 -0.000005 -0.000028 -0.001688 -0.000941 0.589135 Mulliken atomic charges: 1 1 H 0.064746 2 C -0.083813 3 C -0.044773 4 C -0.043047 5 C -0.044770 6 C -0.077385 7 C -0.083811 8 H 0.062940 9 H 0.061400 10 H 0.062364 11 H 0.064746 12 H 0.061402 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.019066 3 C 0.016629 4 C 0.019893 5 C 0.016630 6 C -0.015021 7 C -0.019065 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): = 432.9442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1957 Y= 0.0899 Z= -0.2724 Tot= 0.3473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6002 YY= -32.2494 ZZ= -34.4583 XY= 0.4317 XZ= -0.7172 YZ= -0.5899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1691 YY= 0.5199 ZZ= -1.6890 XY= 0.4317 XZ= -0.7172 YZ= -0.5899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8312 YYY= -1.4110 ZZZ= 2.6981 XYY= 0.7731 XXY= 2.0790 XXZ= 1.0079 XZZ= 1.7508 YZZ= 1.0426 YYZ= 0.4620 XYZ= 0.9608 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.8933 YYYY= -214.5545 ZZZZ= -66.2850 XXXY= -16.0855 XXXZ= -8.2600 YYYX= -20.7749 YYYZ= -1.3849 ZZZX= -7.4200 ZZZY= 1.4684 XXYY= -75.8290 XXZZ= -55.7854 YYZZ= -47.8823 XXYZ= 1.7158 YYXZ= -2.5419 ZZXY= -6.5288 N-N= 2.052659649740D+02 E-N=-1.883325342663D+03 KE= 4.524779293324D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.64760 2 O 0.00000 15.62164 3 O 0.00000 15.64469 4 O 0.00000 15.65054 5 O 0.00000 15.63974 6 O 0.00000 15.64112 7 O 0.00000 1.33790 8 O 0.00000 1.45246 9 O 0.00000 1.43524 10 O 0.00000 1.30618 11 O 0.00000 1.27780 12 O 0.00000 1.16709 13 O 0.00000 0.91024 14 O 0.00000 1.04764 15 O 0.00000 1.24363 16 O 0.00000 1.26135 17 O 0.00000 1.32232 18 O 0.00000 1.27147 19 O 0.00000 1.60264 20 O 0.00000 1.55965 21 O 0.00000 2.59340 22 V 0.00000 1.24086 23 V 0.00000 1.95236 24 V 0.00000 1.35010 25 V 0.00000 2.19828 26 V 0.00000 2.69977 27 V 0.00000 3.05446 28 V 0.00000 2.75075 29 V 0.00000 2.90730 30 V 0.00000 3.31079 31 V 0.00000 2.72576 32 V 0.00000 2.30325 33 V 0.00000 2.87030 34 V 0.00000 2.45798 35 V 0.00000 2.88942 36 V 0.00000 2.89043 Total kinetic energy from orbitals= 2.292687035128D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 09:27:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) Test job not archived. 1\1\GINC-CX1-50-4-1\FOpt\CASSCF\STO-3G\C6H6\ALASORO\03-Apr-2009\0\\#p CAS(6,6)/STO-3G Guess=read Geom=check Opt Pop=Full Nosymm scfcon=6 IOp (1/8=5)\\S0\\0,1\H,0.4545141952,1.7597745667,-1.1569532916\C,0.2207911 711,1.0093558662,-0.4110694133\C,-0.0651371158,-1.3730446,0.0046276015 \C,1.1679730284,0.7450548328,0.7126671271\C,-1.2236015221,0.6268494623 ,-0.1674017912\C,-1.3226535192,-0.7524204735,0.0766323988\C,1.00549733 15,-0.3453414373,-0.2945342384\H,2.0843093628,1.2922860209,0.903676727 1\H,-2.0396442223,1.3350069162,-0.1720224554\H,-2.2450734404,-1.266958 283,0.3066631011\H,1.8251672446,-0.6064346592,-0.9533724571\H,0.137857 4864,-2.4241282121,0.1510866913\\Version=EM64L-G03RevE.01\HF=-227.8175 343\RMSD=0.000e+00\RMSF=6.638e-05\Thermal=0.\Dipole=0.0769883,0.035377 5,-0.1071862\PG=C01 [X(C6H6)]\\@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 1 minutes 11.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 3 09:27:44 2009.