Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2450514.cx1/Gau-28854.inp -scrdir=/tmp/pbs.2450514.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 28855. 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_631g %mem=1200mb ---------------------------------------------------------------------- #p CAS(6,6)/6-31G(d) Opt Guess=read Geom=check Pop=Full Nosymm scfcon= 7 ---------------------------------------------------------------------- 1/18=20,29=2,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=1,6=6,7=1,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,6=7,17=1000000,38=6/10; 6/7=3,28=1/1; 7/30=1/1,2,3,16; 1/18=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; 3/5=1,6=6,7=1,16=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=7,17=1000000,23=1,38=5/10; 7/30=1/1,2,3,16; 1/18=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 09:46:30 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_631g.chk Charge = 0 Multiplicity = 1 H,0,0.4545141952,1.7597745667,-1.1569532916 C,0,0.2207911711,1.0093558662,-0.4110694133 C,0,-0.0651371158,-1.3730446,0.0046276015 C,0,1.1679730284,0.7450548328,0.7126671271 C,0,-1.2236015221,0.6268494623,-0.1674017912 C,0,-1.3226535192,-0.7524204735,0.0766323988 C,0,1.0054973315,-0.3453414373,-0.2945342384 H,0,2.0843093628,1.2922860209,0.9036767271 H,0,-2.0396442223,1.3350069162,-0.1720224554 H,0,-2.2450734404,-1.266958283,0.3066631011 H,0,1.8251672446,-0.6064346592,-0.9533724571 H,0,0.1378574864,-2.4241282121,0.1510866913 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Fri Apr 3 09:46:32 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) 1.0836 estimate D2E/DX2 ! ! R2 R(2,4) 1.4932 estimate D2E/DX2 ! ! R3 R(2,5) 1.5139 estimate D2E/DX2 ! ! R4 R(3,6) 1.4042 estimate D2E/DX2 ! ! R5 R(3,7) 1.5139 estimate D2E/DX2 ! ! R6 R(3,12) 1.0805 estimate D2E/DX2 ! ! R7 R(4,7) 1.4933 estimate D2E/DX2 ! ! R8 R(4,8) 1.0843 estimate D2E/DX2 ! ! R9 R(5,6) 1.4042 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) 1.0836 estimate D2E/DX2 ! ! A1 A(1,2,4) 120.2507 estimate D2E/DX2 ! ! A2 A(1,2,5) 119.4436 estimate D2E/DX2 ! ! A3 A(4,2,5) 116.0615 estimate D2E/DX2 ! ! A4 A(6,3,7) 110.086 estimate D2E/DX2 ! ! A5 A(6,3,12) 126.2466 estimate D2E/DX2 ! ! A6 A(7,3,12) 123.662 estimate D2E/DX2 ! ! A7 A(2,4,7) 63.4254 estimate D2E/DX2 ! ! A8 A(2,4,8) 125.4022 estimate D2E/DX2 ! ! A9 A(7,4,8) 125.4028 estimate D2E/DX2 ! ! A10 A(2,5,6) 110.0871 estimate D2E/DX2 ! ! A11 A(2,5,9) 123.6619 estimate D2E/DX2 ! ! A12 A(6,5,9) 126.2455 estimate D2E/DX2 ! ! A13 A(3,6,5) 111.2265 estimate D2E/DX2 ! ! A14 A(3,6,10) 124.3831 estimate D2E/DX2 ! ! A15 A(5,6,10) 124.3828 estimate D2E/DX2 ! ! A16 A(3,7,4) 116.0629 estimate D2E/DX2 ! ! A17 A(3,7,11) 119.4424 estimate D2E/DX2 ! ! A18 A(4,7,11) 120.2492 estimate D2E/DX2 ! ! D1 D(1,2,4,7) -112.0674 estimate D2E/DX2 ! ! D2 D(1,2,4,8) 3.9842 estimate D2E/DX2 ! ! D3 D(5,2,4,7) 91.1981 estimate D2E/DX2 ! ! D4 D(5,2,4,8) -152.7503 estimate D2E/DX2 ! ! D5 D(1,2,5,6) 142.2042 estimate D2E/DX2 ! ! D6 D(1,2,5,9) -38.6066 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -60.8632 estimate D2E/DX2 ! ! D8 D(4,2,5,9) 118.3261 estimate D2E/DX2 ! ! D9 D(7,3,6,5) 0.8607 estimate D2E/DX2 ! ! D10 D(7,3,6,10) -178.1756 estimate D2E/DX2 ! ! D11 D(12,3,6,5) -179.9599 estimate D2E/DX2 ! ! D12 D(12,3,6,10) 1.0038 estimate D2E/DX2 ! ! D13 D(6,3,7,4) 60.8635 estimate D2E/DX2 ! ! D14 D(6,3,7,11) -142.2075 estimate D2E/DX2 ! ! D15 D(12,3,7,4) -118.3414 estimate D2E/DX2 ! ! D16 D(12,3,7,11) 38.5875 estimate D2E/DX2 ! ! D17 D(2,4,7,3) -91.2005 estimate D2E/DX2 ! ! D18 D(2,4,7,11) 112.0687 estimate D2E/DX2 ! ! D19 D(8,4,7,3) 152.7488 estimate D2E/DX2 ! ! D20 D(8,4,7,11) -3.982 estimate D2E/DX2 ! ! D21 D(2,5,6,3) -0.8606 estimate D2E/DX2 ! ! D22 D(2,5,6,10) 178.1757 estimate D2E/DX2 ! ! D23 D(9,5,6,3) 179.9761 estimate D2E/DX2 ! ! D24 D(9,5,6,10) -0.9876 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 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 09:46:33 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 0.454514 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 09:46:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 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 09:46:35 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 1.704D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 09:46:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:46:38 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_631g.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 09:46:39 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 09:46:41 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defining IBUGAM 2ND ORD PT ENERGY CV -0.000001 CU -0.069645 UV -0.016951 TOTAL -230.571865 ITN= 1 MaxIt= 64 E= -230.4852672986 DE=-2.30D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5244057594 DE=-3.91D-02 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5436136488 DE=-1.92D-02 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5567097593 DE=-1.31D-02 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5652100289 DE=-8.50D-03 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5735791673 DE=-8.37D-03 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5775694380 DE=-3.99D-03 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5818590205 DE=-4.29D-03 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5841687936 DE=-2.31D-03 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5860941336 DE=-1.93D-03 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5884134270 DE=-2.32D-03 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5895915395 DE=-1.18D-03 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5901477562 DE=-5.56D-04 Acc= 1.00D-07 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5904974016 DE=-3.50D-04 Acc= 1.00D-07 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5906983046 DE=-2.01D-04 Acc= 1.00D-07 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5908108388 DE=-1.13D-04 Acc= 1.00D-07 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5908614675 DE=-5.06D-05 Acc= 1.00D-07 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5908797774 DE=-1.83D-05 Acc= 1.00D-07 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5908825251 DE=-2.75D-06 Acc= 1.00D-07 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5908836544 DE=-1.13D-06 Acc= 1.00D-07 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5908840523 DE=-3.98D-07 Acc= 1.00D-07 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5908840779 DE=-2.56D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5908840835 ( 110) 0.6042280 ( 135)-0.6041902 ( 124)-0.4251031 ( 147)-0.2320991 ( 146)-0.0918745 ( 162) 0.0918700 ( 11)-0.0665464 ( 29) 0.0665423 ( 156) 0.0646384 ( 19) 0.0468185 ( 41) 0.0268701 ( 102) 0.0179074 ( 42)-0.0141864 ( 116) 0.0136669 ( 129)-0.0133921 ( 12)-0.0111185 ( 33)-0.0111012 ( 62) 0.0111005 ( 87)-0.0110906 ( 123) 0.0109318 ( 31) 0.0102899 ( 60)-0.0102895 ( 28) 0.0087880 ( 140)-0.0082945 ( 47) 0.0078102 ( 157)-0.0074081 ( 45)-0.0072395 ( 6) 0.0068876 ( 134) 0.0067712 ( 73) 0.0067116 ( 163)-0.0045886 ( 56)-0.0041575 ( 36) 0.0040800 ( 119) 0.0040282 ( 78)-0.0035782 ( 172)-0.0035461 ( 154)-0.0034928 ( 120)-0.0034401 ( 58) 0.0033119 ( 26)-0.0033067 ( 145) 0.0031492 ( 107) 0.0030179 ( 137) 0.0029807 ( 138)-0.0028095 ( 24)-0.0025272 ( 106)-0.0024958 ( 52) 0.0024431 ( 122)-0.0023089 ( 160)-0.0021632 ( 39) 0.0020662 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999685D+00 2 -0.556955D-03 0.999845D+00 3 0.110590D-06 -0.269973D-05 0.268869D-01 4 -0.238866D-06 -0.748527D-06 -0.289668D-05 0.190169D+01 5 -0.181287D-05 0.879536D-06 -0.473061D-06 -0.166974D-06 0.981278D-01 6 0.523989D-06 0.247255D-05 0.303642D-05 0.231734D-06 -0.263617D-05 6 6 0.197376D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:47:21 2009, MaxMem= 157286400 cpu: 38.5 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 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45 4XY 0.01019 46 4XZ 0.00821 47 4YZ 0.01125 48 5 C 1S 1.99656 49 2S 0.66333 50 2PX 0.68490 51 2PY 0.72051 52 2PZ 0.55733 53 3S 0.52527 54 3PX 0.27406 55 3PY 0.25587 56 3PZ 0.42490 57 4XX 0.02625 58 4YY 0.02563 59 4ZZ -0.01613 60 4XY 0.01585 61 4XZ 0.00292 62 4YZ 0.00515 63 6 C 1S 1.99655 64 2S 0.66484 65 2PX 0.72219 66 2PY 0.71915 67 2PZ 0.55740 68 3S 0.50548 69 3PX 0.29348 70 3PY 0.22613 71 3PZ 0.44949 72 4XX 0.02921 73 4YY 0.01984 74 4ZZ -0.01598 75 4XY 0.01509 76 4XZ 0.00528 77 4YZ 0.00688 78 7 C 1S 1.99678 79 2S 0.63345 80 2PX 0.70366 81 2PY 0.63898 82 2PZ 0.68368 83 3S 0.58295 84 3PX 0.35847 85 3PY 0.20027 86 3PZ 0.36883 87 4XX 0.01643 88 4YY 0.01625 89 4ZZ 0.00501 90 4XY 0.01489 91 4XZ 0.01225 92 4YZ 0.01209 93 8 H 1S 0.51869 94 2S 0.30269 95 9 H 1S 0.52201 96 2S 0.28078 97 10 H 1S 0.52485 98 2S 0.28047 99 11 H 1S 0.52406 100 2S 0.28272 101 12 H 1S 0.52201 102 2S 0.28078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.485802 0.382591 0.002930 -0.024165 -0.023994 0.002042 2 C 0.382591 5.200164 -0.063223 0.233322 0.371075 -0.065401 3 C 0.002930 -0.063223 5.102238 -0.039286 -0.082566 0.536416 4 C -0.024165 0.233322 -0.039286 5.435999 -0.039286 -0.003666 5 C -0.023994 0.371075 -0.082566 -0.039286 5.102260 0.536406 6 C 0.002042 -0.065401 0.536416 -0.003666 0.536406 4.928384 7 C -0.013364 0.250041 0.371079 0.233297 -0.063225 -0.065404 8 H -0.001895 -0.026673 0.001842 0.372886 0.001842 0.000064 9 H -0.000459 -0.030967 0.002899 0.000963 0.383191 -0.027747 10 H -0.000081 0.003672 -0.029137 -0.000495 -0.029137 0.379636 11 H -0.002606 -0.013363 -0.023994 -0.024165 0.002930 0.002042 12 H -0.000027 0.002753 0.383193 0.000963 0.002899 -0.027747 7 8 9 10 11 12 1 H -0.013364 -0.001895 -0.000459 -0.000081 -0.002606 -0.000027 2 C 0.250041 -0.026673 -0.030967 0.003672 -0.013363 0.002753 3 C 0.371079 0.001842 0.002899 -0.029137 -0.023994 0.383193 4 C 0.233297 0.372886 0.000963 -0.000495 -0.024165 0.000963 5 C -0.063225 0.001842 0.383191 -0.029137 0.002930 0.002899 6 C -0.065404 0.000064 -0.027747 0.379636 0.002042 -0.027747 7 C 5.200198 -0.026670 0.002754 0.003672 0.382589 -0.030965 8 H -0.026670 0.501871 0.000002 0.000009 -0.001895 0.000002 9 H 0.002754 0.000002 0.472390 -0.000127 -0.000027 -0.000082 10 H 0.003672 0.000009 -0.000127 0.477511 -0.000081 -0.000127 11 H 0.382589 -0.001895 -0.000027 -0.000081 0.485811 -0.000460 12 H -0.030965 0.000002 -0.000082 -0.000127 -0.000460 0.472379 Mulliken atomic charges: 1 1 H 0.193226 2 C -0.243990 3 C -0.162393 4 C -0.146369 5 C -0.162395 6 C -0.195024 7 C -0.244002 8 H 0.178615 9 H 0.197211 10 H 0.194683 11 H 0.193219 12 H 0.197217 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.050764 3 C 0.034825 4 C 0.032247 5 C 0.034816 6 C -0.000341 7 C -0.050783 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 437.1928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2402 Y= 0.0902 Z= -0.5691 Tot= 0.6243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5700 YY= -33.2657 ZZ= -38.1868 XY= 0.3874 XZ= -1.1079 YZ= -1.0572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1041 YY= 1.4085 ZZ= -3.5126 XY= 0.3874 XZ= -1.1079 YZ= -1.0572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0996 YYY= -2.4897 ZZZ= 1.3088 XYY= 0.6826 XXY= 2.4555 XXZ= 1.3034 XZZ= 2.9223 YZZ= 1.7613 YYZ= 0.0321 XYZ= 1.9150 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -265.3958 YYYY= -225.6751 ZZZZ= -82.0203 XXXY= -15.6687 XXXZ= -10.4354 YYYX= -22.6496 YYYZ= -4.1685 ZZZX= -9.4303 ZZZY= 0.3818 XXYY= -78.4917 XXZZ= -62.1447 YYZZ= -53.5753 XXYZ= 1.9542 YYXZ= -3.1440 ZZXY= -6.8913 N-N= 2.052659649740D+02 E-N=-1.894719983663D+03 KE= 4.604859093473D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 16.00718 2 O 0.00000 16.00997 3 O 0.00000 16.00433 4 O 0.00000 16.01685 5 O 0.00000 16.00609 6 O 0.00000 16.00198 7 O 0.00000 1.39193 8 O 0.00000 1.48360 9 O 0.00000 1.46755 10 O 0.00000 1.34720 11 O 0.00000 1.32971 12 O 0.00000 1.20338 13 O 0.00000 0.95402 14 O 0.00000 1.10100 15 O 0.00000 1.29947 16 O 0.00000 1.28609 17 O 0.00000 1.26146 18 O 0.00000 1.30395 19 O 0.00000 1.31173 20 O 0.00000 1.28193 21 O 0.00000 2.88404 22 V 0.00000 1.01008 23 V 0.00000 1.81820 24 V 0.00000 1.27755 25 V 0.00000 0.80585 26 V 0.00000 1.09065 27 V 0.00000 2.50299 28 V 0.00000 1.10874 29 V 0.00000 1.32570 30 V 0.00000 2.76645 31 V 0.00000 1.15089 32 V 0.00000 0.97777 33 V 0.00000 1.18903 34 V 0.00000 0.82249 35 V 0.00000 1.23650 36 V 0.00000 2.09537 37 V 0.00000 2.01759 38 V 0.00000 1.57646 39 V 0.00000 2.53324 40 V 0.00000 2.75540 41 V 0.00000 1.70941 42 V 0.00000 2.24174 43 V 0.00000 1.89777 44 V 0.00000 2.25403 45 V 0.00000 2.50755 46 V 0.00000 2.31961 47 V 0.00000 1.34481 48 V 0.00000 2.53450 49 V 0.00000 2.21661 50 V 0.00000 2.25213 51 V 0.00000 2.47602 52 V 0.00000 2.66852 53 V 0.00000 1.67895 54 V 0.00000 2.37463 55 V 0.00000 2.42112 56 V 0.00000 2.27132 57 V 0.00000 2.83744 58 V 0.00000 2.20008 59 V 0.00000 2.51521 60 V 0.00000 2.15200 61 V 0.00000 2.23349 62 V 0.00000 2.64486 63 V 0.00000 1.34729 64 V 0.00000 2.46012 65 V 0.00000 0.87016 66 V 0.00000 1.93294 67 V 0.00000 3.30701 68 V 0.00000 10.13875 69 V 0.00000 10.31559 70 V 0.00000 3.15111 71 V 0.00000 3.15518 72 V 0.00000 2.80927 73 V 0.00000 10.15120 74 V 0.00000 2.83114 75 V 0.00000 3.29172 76 V 0.00000 2.90360 77 V 0.00000 2.64430 78 V 0.00000 3.60627 79 V 0.00000 10.45448 80 V 0.00000 4.46930 81 V 0.00000 3.64972 82 V 0.00000 3.58226 83 V 0.00000 3.36413 84 V 0.00000 3.95073 85 V 0.00000 3.51079 86 V 0.00000 4.32577 87 V 0.00000 3.81097 88 V 0.00000 3.76869 89 V 0.00000 4.22366 90 V 0.00000 4.29658 91 V 0.00000 10.32511 92 V 0.00000 3.33098 93 V 0.00000 3.42660 94 V 0.00000 10.18606 95 V 0.00000 4.31098 96 V 0.00000 4.09112 97 V 0.00000 4.27830 98 V 0.00000 4.73313 99 V 0.00000 3.30393 100 V 0.00000 3.76849 101 V 0.00000 3.23253 102 V 0.00000 2.59276 Total kinetic energy from orbitals= 2.339069383597D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 09:47:23 2009, MaxMem= 157286400 cpu: 0.2 (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 09:47:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 445452 TIMES. Leave Link 702 at Fri Apr 3 09:47:28 2009, MaxMem= 157286400 cpu: 2.7 (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= 113562 RysSet: KIntrp= 897856 KCalc= 0 KAssym= 596478 Leave Link 703 at Fri Apr 3 09:47:37 2009, MaxMem= 157286400 cpu: 8.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 9.44942610D-02 3.54864161D-02-2.23899655D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000165908 -0.003119749 0.003774559 2 6 -0.003971723 -0.002823083 0.007280524 3 6 -0.001660641 0.004957884 -0.002475746 4 6 0.004290818 0.001146236 -0.015592276 5 6 0.003625643 -0.004175799 -0.001683530 6 6 0.004751758 0.002575081 -0.002140593 7 6 -0.004950501 -0.001118597 0.007120007 8 1 -0.006750041 -0.003886139 0.000299796 9 1 0.004726450 -0.004372828 0.000610063 10 1 0.004611961 0.002652142 -0.000231059 11 1 -0.003054739 0.001868428 0.003342039 12 1 -0.001453075 0.006296426 -0.000303783 ------------------------------------------------------------------- Cartesian Forces: Max 0.015592276 RMS 0.004526214 Leave Link 716 at Fri Apr 3 09:47:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010674318 RMS 0.003915757 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 --- 0.00890 0.00915 0.01288 0.01380 0.01630 Eigenvalues --- 0.01970 0.02034 0.04182 0.05494 0.07702 Eigenvalues --- 0.12121 0.14395 0.15409 0.15996 0.15998 Eigenvalues --- 0.15998 0.17753 0.22023 0.28177 0.29353 Eigenvalues --- 0.30790 0.32466 0.35485 0.35568 0.35568 Eigenvalues --- 0.35876 0.35937 0.35937 0.42545 0.43686 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=-2.48742562D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01655727 RMS(Int)= 0.00015241 Iteration 2 RMS(Cart)= 0.00015491 RMS(Int)= 0.00006346 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04763 -0.00479 0.00000 -0.01339 -0.01339 2.03424 R2 2.82183 -0.00954 0.00000 -0.02772 -0.02773 2.79411 R3 2.86090 -0.00904 0.00000 -0.02852 -0.02852 2.83238 R4 2.65351 -0.01067 0.00000 -0.02464 -0.02463 2.62888 R5 2.86088 -0.00904 0.00000 -0.02851 -0.02851 2.83237 R6 2.04181 -0.00644 0.00000 -0.01780 -0.01780 2.02401 R7 2.82185 -0.00954 0.00000 -0.02771 -0.02771 2.79413 R8 2.04895 -0.00761 0.00000 -0.02131 -0.02131 2.02765 R9 2.65353 -0.01067 0.00000 -0.02466 -0.02465 2.62888 R10 2.04181 -0.00644 0.00000 -0.01779 -0.01779 2.02402 R11 2.04276 -0.00525 0.00000 -0.01452 -0.01452 2.02823 R12 2.04763 -0.00479 0.00000 -0.01338 -0.01338 2.03424 A1 2.09877 -0.00231 0.00000 -0.01366 -0.01368 2.08509 A2 2.08468 0.00008 0.00000 -0.00068 -0.00069 2.08399 A3 2.02565 0.00233 0.00000 0.01364 0.01368 2.03933 A4 1.92136 0.00040 0.00000 0.00203 0.00198 1.92335 A5 2.20342 -0.00052 0.00000 -0.00323 -0.00341 2.20001 A6 2.15831 0.00011 0.00000 0.00080 0.00061 2.15892 A7 1.10698 -0.00131 0.00000 -0.00242 -0.00247 1.10451 A8 2.18868 0.00192 0.00000 0.01322 0.01314 2.20182 A9 2.18869 0.00192 0.00000 0.01320 0.01313 2.20182 A10 1.92138 0.00040 0.00000 0.00200 0.00195 1.92333 A11 2.15831 0.00012 0.00000 0.00081 0.00062 2.15893 A12 2.20340 -0.00052 0.00000 -0.00321 -0.00340 2.20000 A13 1.94127 -0.00053 0.00000 -0.00465 -0.00465 1.93662 A14 2.17089 0.00027 0.00000 0.00214 0.00200 2.17289 A15 2.17089 0.00026 0.00000 0.00213 0.00199 2.17288 A16 2.02568 0.00232 0.00000 0.01357 0.01361 2.03929 A17 2.08466 0.00008 0.00000 -0.00064 -0.00066 2.08400 A18 2.09874 -0.00231 0.00000 -0.01364 -0.01365 2.08509 D1 -1.95594 -0.00096 0.00000 -0.00908 -0.00909 -1.96503 D2 0.06954 0.00032 0.00000 0.00326 0.00328 0.07282 D3 1.59171 -0.00128 0.00000 -0.00736 -0.00733 1.58438 D4 -2.66600 -0.00001 0.00000 0.00498 0.00504 -2.66096 D5 2.48193 -0.00018 0.00000 0.00775 0.00777 2.48970 D6 -0.67381 -0.00050 0.00000 -0.02171 -0.02173 -0.69554 D7 -1.06226 -0.00046 0.00000 0.00281 0.00282 -1.05944 D8 2.06518 -0.00077 0.00000 -0.02665 -0.02667 2.03851 D9 0.01502 0.00045 0.00000 0.00775 0.00773 0.02275 D10 -3.10975 0.00054 0.00000 0.03204 0.03202 -3.07773 D11 -3.14089 0.00013 0.00000 -0.02272 -0.02270 3.11960 D12 0.01752 0.00022 0.00000 0.00157 0.00159 0.01911 D13 1.06227 0.00046 0.00000 -0.00277 -0.00278 1.05949 D14 -2.48199 0.00018 0.00000 -0.00772 -0.00774 -2.48973 D15 -2.06545 0.00077 0.00000 0.02680 0.02683 -2.03862 D16 0.67348 0.00050 0.00000 0.02185 0.02187 0.69535 D17 -1.59175 0.00128 0.00000 0.00740 0.00737 -1.58438 D18 1.95597 0.00096 0.00000 0.00913 0.00914 1.96511 D19 2.66597 0.00001 0.00000 -0.00497 -0.00502 2.66095 D20 -0.06950 -0.00032 0.00000 -0.00323 -0.00325 -0.07275 D21 -0.01502 -0.00046 0.00000 -0.00778 -0.00776 -0.02278 D22 3.10975 -0.00055 0.00000 -0.03208 -0.03205 3.07770 D23 3.14117 -0.00014 0.00000 0.02258 0.02255 -3.11946 D24 -0.01724 -0.00023 0.00000 -0.00172 -0.00174 -0.01898 Item Value Threshold Converged? Maximum Force 0.010674 0.000450 NO RMS Force 0.003916 0.000300 NO Maximum Displacement 0.046079 0.001800 NO RMS Displacement 0.016656 0.001200 NO Predicted change in Energy=-1.260223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:47:39 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 0.453689 1.747715 -1.142645 2 6 0 0.217775 0.997137 -0.407952 3 6 0 -0.067775 -1.361012 -0.007463 4 6 0 1.163114 0.741097 0.699733 5 6 0 -1.213671 0.617145 -0.177610 6 6 0 -1.314999 -0.749022 0.064464 7 6 0 0.993243 -0.341565 -0.292849 8 1 0 2.068224 1.282395 0.897397 9 1 0 -2.020477 1.321436 -0.162925 10 1 0 -2.227511 -1.256183 0.313610 11 1 0 1.813302 -0.599398 -0.940787 12 1 0 0.135085 -2.399744 0.157027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076474 0.000000 3 C 3.350336 2.408900 0.000000 4 C 2.216061 1.478577 2.536548 0.000000 5 C 2.233735 1.498829 2.292408 2.536573 0.000000 6 C 3.289235 2.371001 1.391141 2.960586 1.391144 7 C 2.319130 1.551361 1.498825 1.478591 2.408915 8 H 2.642918 2.282426 3.516939 1.072985 3.516963 9 H 2.695007 2.274858 3.321557 3.349063 1.071063 10 H 4.281695 3.402576 2.185987 3.954056 2.185984 11 H 2.719969 2.319168 2.233741 2.216072 3.350371 12 H 4.357990 3.444538 1.071062 3.349068 3.321558 6 7 8 9 10 6 C 0.000000 7 C 2.371007 0.000000 8 H 4.033191 2.282436 0.000000 9 H 2.199136 3.444554 4.224131 0.000000 10 H 1.073296 3.402583 5.023795 2.629461 0.000000 11 H 3.289253 1.076475 2.642924 4.358042 4.281711 12 H 2.199135 2.274846 4.224135 4.312308 2.629470 11 12 11 H 0.000000 12 H 2.694969 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): 7.1237522 4.8102169 3.3191677 Leave Link 202 at Fri Apr 3 09:47:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.1642148477 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 09:47:42 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 1.593D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 09:47:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:47:45 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. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -230.921343708546 Leave Link 401 at Fri Apr 3 09:47:46 2009, MaxMem= 157286400 cpu: 0.3 (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 09:47:49 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000035 CU -0.000303 UV -0.000102 TOTAL -230.591859 ITN= 1 MaxIt= 64 E= -230.5914202101 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5918658612 DE=-4.46D-04 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5919152796 DE=-4.94D-05 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5919266648 DE=-1.14D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5919302630 DE=-3.60D-06 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5919315766 DE=-1.31D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5919321020 DE=-5.25D-07 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5919323273 DE=-2.25D-07 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5919324295 DE=-1.02D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5919324780 DE=-4.86D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5919325020 ( 135) 0.6054778 ( 110)-0.6054679 ( 124) 0.4260008 ( 147) 0.2276950 ( 162)-0.0896738 ( 146) 0.0896726 ( 29)-0.0646319 ( 11) 0.0646309 ( 156)-0.0630923 ( 19)-0.0454736 ( 41)-0.0255744 ( 102)-0.0176244 ( 42) 0.0141469 ( 129) 0.0134611 ( 116)-0.0133568 ( 87) 0.0109157 ( 123)-0.0108396 ( 12) 0.0106366 ( 62)-0.0105615 ( 33) 0.0105613 ( 60) 0.0097306 ( 31)-0.0097305 ( 28)-0.0087626 ( 140) 0.0083383 ( 47)-0.0074308 ( 157) 0.0073332 ( 45) 0.0068463 ( 134)-0.0067143 ( 73)-0.0066627 ( 6)-0.0065875 ( 163) 0.0045423 ( 36)-0.0042828 ( 56) 0.0041268 ( 119)-0.0038849 ( 172) 0.0036091 ( 154) 0.0034620 ( 120) 0.0034257 ( 78) 0.0033539 ( 58)-0.0031588 ( 26) 0.0031326 ( 145)-0.0030626 ( 107)-0.0029948 ( 137)-0.0028790 ( 138) 0.0026914 ( 24) 0.0026529 ( 106) 0.0024067 ( 52)-0.0023533 ( 122) 0.0022307 ( 160) 0.0021444 ( 57) 0.0020608 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999634D+00 2 -0.468273D-03 0.999898D+00 3 0.558649D-06 -0.568141D-06 0.253210D-01 4 0.277094D-05 0.174501D-05 0.119375D-07 0.190588D+01 5 0.179353D-05 0.960870D-06 -0.104497D-07 0.397193D-05 0.939675D-01 6 0.332285D-05 0.210714D-05 0.919164D-07 0.201453D-05 -0.695481D-05 6 6 0.197530D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:48:09 2009, MaxMem= 157286400 cpu: 19.2 (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 09:48:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 453563 TIMES. Leave Link 702 at Fri Apr 3 09:48:14 2009, MaxMem= 157286400 cpu: 2.7 (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= 113562 RysSet: KIntrp= 905638 KCalc= 0 KAssym= 596021 Leave Link 703 at Fri Apr 3 09:48:23 2009, MaxMem= 157286400 cpu: 8.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 9.61132668D-02 3.82562840D-02-2.02465185D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000545105 0.000251013 -0.000903571 2 6 -0.003868039 0.005587428 0.001229453 3 6 0.001754722 -0.001343880 -0.000507588 4 6 0.000576606 0.000147005 -0.002123732 5 6 -0.000238369 0.002104905 -0.000797225 6 6 -0.001078241 -0.000588831 0.000398564 7 6 0.002793797 -0.005907259 0.002236350 8 1 0.000094608 0.000130098 0.000871580 9 1 -0.000722052 0.000690172 0.000217282 10 1 -0.000628087 -0.000371090 -0.000075486 11 1 0.000552578 0.000234208 -0.000904884 12 1 0.000217371 -0.000933769 0.000359258 ------------------------------------------------------------------- Cartesian Forces: Max 0.005907259 RMS 0.001810197 Leave Link 716 at Fri Apr 3 09:48:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005040596 RMS 0.001568594 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 1 2 Trust test= 8.32D-01 RLast= 1.15D-01 DXMaxT set to 3.45D-01 Eigenvalues --- 0.00883 0.00913 0.01302 0.01376 0.01631 Eigenvalues --- 0.01965 0.02041 0.04192 0.05309 0.06763 Eigenvalues --- 0.12130 0.14382 0.15409 0.15971 0.15977 Eigenvalues --- 0.15989 0.18674 0.21736 0.28084 0.29365 Eigenvalues --- 0.30239 0.33309 0.35373 0.35568 0.35682 Eigenvalues --- 0.35887 0.35937 0.36557 0.43659 0.53584 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=-7.30342805D-04. Quartic linear search produced a step of -0.14193. Iteration 1 RMS(Cart)= 0.01692208 RMS(Int)= 0.00025106 Iteration 2 RMS(Cart)= 0.00024831 RMS(Int)= 0.00014866 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03424 0.00091 0.00190 -0.00362 -0.00172 2.03252 R2 2.79411 0.00255 0.00394 -0.00513 -0.00118 2.79293 R3 2.83238 0.00004 0.00405 -0.01212 -0.00807 2.82431 R4 2.62888 0.00405 0.00350 -0.00338 0.00009 2.62897 R5 2.83237 0.00004 0.00405 -0.01211 -0.00806 2.82431 R6 2.02401 0.00100 0.00253 -0.00534 -0.00282 2.02119 R7 2.79413 0.00254 0.00393 -0.00515 -0.00120 2.79294 R8 2.02765 0.00031 0.00302 -0.00852 -0.00549 2.02216 R9 2.62888 0.00405 0.00350 -0.00339 0.00009 2.62897 R10 2.02402 0.00100 0.00253 -0.00535 -0.00282 2.02119 R11 2.02823 0.00069 0.00206 -0.00466 -0.00260 2.02564 R12 2.03424 0.00091 0.00190 -0.00363 -0.00173 2.03252 A1 2.08509 0.00029 0.00194 -0.00218 -0.00048 2.08462 A2 2.08399 0.00029 0.00010 0.00543 0.00532 2.08931 A3 2.03933 0.00014 -0.00194 0.01088 0.00867 2.04801 A4 1.92335 -0.00039 -0.00028 0.00683 0.00642 1.92977 A5 2.20001 0.00013 0.00048 -0.00474 -0.00421 2.19580 A6 2.15892 0.00025 -0.00009 -0.00289 -0.00293 2.15599 A7 1.10451 0.00504 0.00035 0.04266 0.04262 1.14714 A8 2.20182 -0.00060 -0.00187 0.00967 0.00741 2.20923 A9 2.20182 -0.00060 -0.00186 0.00968 0.00743 2.20924 A10 1.92333 -0.00039 -0.00028 0.00684 0.00643 1.92976 A11 2.15893 0.00024 -0.00009 -0.00289 -0.00294 2.15599 A12 2.20000 0.00013 0.00048 -0.00473 -0.00421 2.19580 A13 1.93662 0.00242 0.00066 0.01375 0.01426 1.95088 A14 2.17289 -0.00124 -0.00028 -0.00715 -0.00737 2.16552 A15 2.17288 -0.00124 -0.00028 -0.00715 -0.00736 2.16552 A16 2.03929 0.00015 -0.00193 0.01090 0.00870 2.04799 A17 2.08400 0.00028 0.00009 0.00546 0.00534 2.08935 A18 2.08509 0.00029 0.00194 -0.00214 -0.00045 2.08464 D1 -1.96503 -0.00044 0.00129 0.00324 0.00432 -1.96071 D2 0.07282 0.00177 -0.00047 0.03758 0.03728 0.11009 D3 1.58438 -0.00237 0.00104 -0.03472 -0.03388 1.55049 D4 -2.66096 -0.00016 -0.00071 -0.00039 -0.00093 -2.66189 D5 2.48970 0.00048 -0.00110 -0.00727 -0.00843 2.48127 D6 -0.69554 -0.00003 0.00308 -0.02606 -0.02304 -0.71858 D7 -1.05944 0.00241 -0.00040 0.02881 0.02848 -1.03096 D8 2.03851 0.00190 0.00379 0.01002 0.01387 2.05238 D9 0.02275 -0.00126 -0.00110 -0.00124 -0.00234 0.02042 D10 -3.07773 0.00015 -0.00454 0.01307 0.00852 -3.06921 D11 3.11960 -0.00179 0.00322 -0.02063 -0.01741 3.10219 D12 0.01911 -0.00037 -0.00023 -0.00632 -0.00655 0.01256 D13 1.05949 -0.00241 0.00039 -0.02884 -0.02850 1.03099 D14 -2.48973 -0.00048 0.00110 0.00747 0.00862 -2.48111 D15 -2.03862 -0.00190 -0.00381 -0.00993 -0.01379 -2.05241 D16 0.69535 0.00004 -0.00310 0.02638 0.02333 0.71868 D17 -1.58438 0.00236 -0.00105 0.03473 0.03388 -1.55049 D18 1.96511 0.00043 -0.00130 -0.00346 -0.00454 1.96056 D19 2.66095 0.00016 0.00071 0.00041 0.00095 2.66190 D20 -0.07275 -0.00177 0.00046 -0.03777 -0.03747 -0.11022 D21 -0.02278 0.00127 0.00110 0.00125 0.00236 -0.02043 D22 3.07770 -0.00015 0.00455 -0.01305 -0.00851 3.06920 D23 -3.11946 0.00179 -0.00320 0.02052 0.01732 -3.10214 D24 -0.01898 0.00037 0.00025 0.00622 0.00646 -0.01251 Item Value Threshold Converged? Maximum Force 0.005041 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.046202 0.001800 NO RMS Displacement 0.016808 0.001200 NO Predicted change in Energy=-4.031798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:48:26 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 0.439275 1.772164 -1.137533 2 6 0 0.205577 1.020861 -0.404210 3 6 0 -0.065617 -1.366479 -0.009499 4 6 0 1.167783 0.742307 0.682491 5 6 0 -1.217129 0.621407 -0.180488 6 6 0 -1.309518 -0.746743 0.054122 7 6 0 1.007339 -0.363246 -0.285172 8 1 0 2.068126 1.281776 0.890877 9 1 0 -2.028643 1.317527 -0.151462 10 1 0 -2.220694 -1.253063 0.303948 11 1 0 1.826734 -0.623084 -0.931631 12 1 0 0.126765 -2.403429 0.168557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075562 0.000000 3 C 3.373196 2.434899 0.000000 4 C 2.214457 1.477955 2.539115 0.000000 5 C 2.232454 1.494559 2.303672 2.539125 0.000000 6 C 3.289865 2.372763 1.391190 2.957895 1.391191 7 C 2.368373 1.603978 1.494559 1.477959 2.434904 8 H 2.647279 2.283510 3.518067 1.070079 3.518069 9 H 2.696229 2.267957 3.328289 3.353132 1.069570 10 H 4.278470 3.399855 2.180703 3.950516 2.180702 11 H 2.775725 2.368307 2.232478 2.214475 3.373140 12 H 4.386241 3.472756 1.069570 3.353133 3.328290 6 7 8 9 10 6 C 0.000000 7 C 2.372766 0.000000 8 H 4.027844 2.283519 0.000000 9 H 2.195589 3.472760 4.227442 0.000000 10 H 1.071921 3.399858 5.016361 2.617673 0.000000 11 H 3.289845 1.075562 2.647318 4.386179 4.278458 12 H 2.195589 2.267957 4.227454 4.312042 2.617677 11 12 11 H 0.000000 12 H 2.696282 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): 7.0244166 4.8298696 3.2870167 Leave Link 202 at Fri Apr 3 09:48:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.5680910570 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 09:48:28 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 1.617D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 09:48:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:48:31 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. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -230.914469359678 Leave Link 401 at Fri Apr 3 09:48:32 2009, MaxMem= 157286400 cpu: 0.4 (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 09:48:35 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000135 CU -0.000318 UV -0.000492 TOTAL -230.591285 ITN= 1 MaxIt= 64 E= -230.5903392844 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5914931002 DE=-1.15D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5916415962 DE=-1.48D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5916736652 DE=-3.21D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5916829890 DE=-9.32D-06 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5916862154 DE=-3.23D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5916874617 DE=-1.25D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5916879773 DE=-5.16D-07 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5916882001 DE=-2.23D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5916882992 DE=-9.91D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5916883442 ( 135) 0.6047313 ( 110)-0.6047074 ( 124) 0.4254287 ( 147) 0.2264812 ( 162)-0.0894773 ( 146) 0.0894745 ( 29)-0.0705451 ( 11) 0.0705423 ( 156)-0.0629475 ( 19)-0.0496285 ( 41)-0.0280474 ( 102)-0.0208952 ( 116)-0.0164786 ( 42) 0.0157273 ( 129) 0.0142676 ( 12) 0.0133916 ( 62)-0.0131111 ( 33) 0.0131106 ( 87) 0.0129443 ( 123)-0.0122300 ( 60) 0.0106588 ( 31)-0.0106584 ( 28)-0.0097416 ( 47)-0.0092237 ( 140) 0.0088382 ( 157) 0.0087646 ( 6)-0.0082957 ( 73)-0.0076826 ( 134)-0.0075760 ( 45) 0.0074985 ( 163) 0.0054292 ( 56) 0.0047587 ( 119)-0.0045979 ( 120) 0.0041850 ( 78) 0.0041746 ( 154) 0.0041002 ( 26) 0.0039085 ( 137)-0.0038266 ( 58)-0.0037888 ( 172) 0.0037184 ( 36)-0.0035524 ( 107)-0.0034808 ( 145)-0.0033844 ( 138) 0.0031912 ( 106) 0.0028478 ( 52)-0.0027912 ( 39)-0.0026469 ( 122) 0.0026306 ( 160) 0.0025398 ( 17)-0.0024209 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999487D+00 2 -0.703322D-03 0.999911D+00 3 0.875206D-05 -0.138284D-04 0.307155D-01 4 -0.119151D-05 -0.764698D-06 -0.380474D-07 0.190600D+01 5 -0.299138D-05 -0.175481D-05 -0.238332D-07 -0.377990D-05 0.937283D-01 6 0.692616D-05 0.429500D-05 -0.165730D-07 0.378101D-05 0.170649D-04 6 6 0.197016D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:48:55 2009, MaxMem= 157286400 cpu: 19.2 (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 09:48:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 451990 TIMES. Leave Link 702 at Fri Apr 3 09:49:00 2009, MaxMem= 157286400 cpu: 2.7 (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= 113562 RysSet: KIntrp= 904194 KCalc= 0 KAssym= 597465 Leave Link 703 at Fri Apr 3 09:49:09 2009, MaxMem= 157286400 cpu: 8.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.00956040D-01 4.29469050D-02-1.80776974D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000787923 0.000208489 -0.001617316 2 6 0.006747430 -0.007724874 0.002016562 3 6 0.000579603 0.001651675 -0.000462653 4 6 -0.003905364 -0.002282859 -0.000196493 5 6 0.001750456 -0.000367329 -0.000286082 6 6 -0.002240085 -0.001159179 0.001606650 7 6 -0.003435200 0.009874476 0.000491906 8 1 0.002204352 0.001277529 0.000017521 9 1 -0.001742315 0.001388831 -0.000229582 10 1 -0.001787623 -0.001018513 0.000202845 11 1 0.000697078 0.000363398 -0.001624735 12 1 0.000343746 -0.002211645 0.000081378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009874476 RMS 0.002799586 Leave Link 716 at Fri Apr 3 09:49:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006628334 RMS 0.002268421 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 1 3 2 Trust test=-6.06D-01 RLast= 1.09D-01 DXMaxT set to 1.73D-01 Eigenvalues --- 0.00776 0.00880 0.01307 0.01362 0.01599 Eigenvalues --- 0.01937 0.02046 0.04483 0.04915 0.11927 Eigenvalues --- 0.12606 0.14683 0.15535 0.15953 0.15964 Eigenvalues --- 0.15982 0.20205 0.24511 0.28232 0.29446 Eigenvalues --- 0.30277 0.35358 0.35568 0.35653 0.35881 Eigenvalues --- 0.35937 0.36233 0.39413 0.43704 0.56940 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=-1.04739491D-04. Quartic linear search produced a step of -0.63947. Iteration 1 RMS(Cart)= 0.01608275 RMS(Int)= 0.00015274 Iteration 2 RMS(Cart)= 0.00020556 RMS(Int)= 0.00006683 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00142 0.00110 0.00277 0.00387 2.03639 R2 2.79293 -0.00457 0.00075 -0.00105 -0.00031 2.79262 R3 2.82431 0.00243 0.00516 0.00206 0.00722 2.83152 R4 2.62897 -0.00022 -0.00006 0.00545 0.00541 2.63438 R5 2.82431 0.00243 0.00515 0.00207 0.00722 2.83153 R6 2.02119 0.00222 0.00180 0.00359 0.00539 2.02659 R7 2.79294 -0.00458 0.00076 -0.00107 -0.00032 2.79262 R8 2.02216 0.00250 0.00351 0.00258 0.00609 2.02825 R9 2.62897 -0.00022 -0.00006 0.00545 0.00541 2.63438 R10 2.02119 0.00222 0.00180 0.00359 0.00539 2.02659 R11 2.02564 0.00205 0.00166 0.00295 0.00461 2.03025 R12 2.03252 0.00142 0.00110 0.00276 0.00387 2.03638 A1 2.08462 -0.00104 0.00030 0.00183 0.00230 2.08691 A2 2.08931 -0.00040 -0.00340 0.00413 0.00087 2.09018 A3 2.04801 0.00079 -0.00555 0.00240 -0.00299 2.04501 A4 1.92977 0.00039 -0.00411 -0.00045 -0.00451 1.92525 A5 2.19580 -0.00006 0.00269 0.00040 0.00304 2.19884 A6 2.15599 -0.00028 0.00187 0.00043 0.00225 2.15824 A7 1.14714 -0.00663 -0.02726 0.00231 -0.02486 1.12228 A8 2.20923 0.00043 -0.00474 0.00014 -0.00448 2.20475 A9 2.20924 0.00043 -0.00475 0.00013 -0.00450 2.20475 A10 1.92976 0.00039 -0.00411 -0.00045 -0.00452 1.92524 A11 2.15599 -0.00028 0.00188 0.00043 0.00226 2.15825 A12 2.19580 -0.00006 0.00269 0.00040 0.00304 2.19884 A13 1.95088 -0.00504 -0.00912 -0.00036 -0.00944 1.94145 A14 2.16552 0.00258 0.00471 0.00044 0.00508 2.17060 A15 2.16552 0.00259 0.00471 0.00045 0.00508 2.17060 A16 2.04799 0.00079 -0.00556 0.00241 -0.00300 2.04499 A17 2.08935 -0.00040 -0.00342 0.00408 0.00081 2.09016 A18 2.08464 -0.00104 0.00029 0.00181 0.00226 2.08690 D1 -1.96071 0.00202 -0.00277 0.02367 0.02096 -1.93974 D2 0.11009 -0.00146 -0.02384 0.02520 0.00131 0.11140 D3 1.55049 0.00399 0.02167 -0.00141 0.02031 1.57080 D4 -2.66189 0.00051 0.00060 0.00012 0.00065 -2.66124 D5 2.48127 -0.00126 0.00539 -0.02195 -0.01653 2.46474 D6 -0.71858 -0.00042 0.01473 -0.01509 -0.00033 -0.71890 D7 -1.03096 -0.00337 -0.01821 0.00269 -0.01556 -1.04652 D8 2.05238 -0.00253 -0.00887 0.00955 0.00064 2.05302 D9 0.02042 0.00218 0.00150 0.00281 0.00431 0.02473 D10 -3.06921 -0.00051 -0.00545 -0.00828 -0.01374 -3.08294 D11 3.10219 0.00303 0.01113 0.00984 0.02098 3.12317 D12 0.01256 0.00034 0.00419 -0.00126 0.00293 0.01549 D13 1.03099 0.00337 0.01823 -0.00271 0.01556 1.04654 D14 -2.48111 0.00125 -0.00551 0.02176 0.01622 -2.46489 D15 -2.05241 0.00254 0.00882 -0.00955 -0.00069 -2.05310 D16 0.71868 0.00042 -0.01492 0.01493 -0.00003 0.71866 D17 -1.55049 -0.00399 -0.02167 0.00142 -0.02030 -1.57079 D18 1.96056 -0.00201 0.00290 -0.02349 -0.02064 1.93992 D19 2.66190 -0.00051 -0.00061 -0.00011 -0.00066 2.66124 D20 -0.11022 0.00147 0.02396 -0.02502 -0.00101 -0.11123 D21 -0.02043 -0.00218 -0.00151 -0.00280 -0.00431 -0.02474 D22 3.06920 0.00051 0.00544 0.00829 0.01374 3.08293 D23 -3.10214 -0.00303 -0.01108 -0.00985 -0.02094 -3.12308 D24 -0.01251 -0.00034 -0.00413 0.00124 -0.00289 -0.01540 Item Value Threshold Converged? Maximum Force 0.006628 0.000450 NO RMS Force 0.002268 0.000300 NO Maximum Displacement 0.053536 0.001800 NO RMS Displacement 0.016178 0.001200 NO Predicted change in Energy=-1.705860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:49:12 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 0.456776 1.743834 -1.149753 2 6 0 0.213744 1.007833 -0.401101 3 6 0 -0.065880 -1.364629 -0.004357 4 6 0 1.166255 0.742700 0.697209 5 6 0 -1.216077 0.620957 -0.175104 6 6 0 -1.314472 -0.748603 0.065756 7 6 0 0.999942 -0.349376 -0.284408 8 1 0 2.070851 1.284040 0.898794 9 1 0 -2.026950 1.322695 -0.163195 10 1 0 -2.229200 -1.257712 0.307271 11 1 0 1.812062 -0.595764 -0.948481 12 1 0 0.132949 -2.405977 0.157369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077609 0.000000 3 C 3.353750 2.421605 0.000000 4 C 2.217408 1.477789 2.539918 0.000000 5 C 2.238130 1.498377 2.301013 2.539933 0.000000 6 C 3.290444 2.374545 1.394054 2.962554 1.394055 7 C 2.329245 1.572814 1.498380 1.477789 2.421619 8 H 2.648244 2.283608 3.520901 1.073302 3.520913 9 H 2.705466 2.275180 3.330576 3.357566 1.072424 10 H 4.283300 3.406238 2.188263 3.960153 2.188265 11 H 2.711278 2.329328 2.238122 2.217396 3.353826 12 H 4.362838 3.460132 1.072424 3.357575 3.330576 6 7 8 9 10 6 C 0.000000 7 C 2.374555 0.000000 8 H 4.035591 2.283606 0.000000 9 H 2.202344 3.460144 4.233354 0.000000 10 H 1.074360 3.406247 5.029994 2.630730 0.000000 11 H 3.290479 1.077608 2.648218 4.362932 4.283327 12 H 2.202342 2.275181 4.233367 4.320986 2.630728 11 12 11 H 0.000000 12 H 2.705401 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): 7.0727415 4.8065531 3.3002041 Leave Link 202 at Fri Apr 3 09:49:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.7230817500 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 09:49:14 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 1.616D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 09:49:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:49:17 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. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -230.917898170882 Leave Link 401 at Fri Apr 3 09:49:18 2009, MaxMem= 157286400 cpu: 0.3 (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 09:49:20 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000073 CU -0.000160 UV -0.000193 TOTAL -230.591903 ITN= 1 MaxIt= 64 E= -230.5914768030 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5920060453 DE=-5.29D-04 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5920771357 DE=-7.11D-05 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5920939396 DE=-1.68D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5920991510 DE=-5.21D-06 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5921010048 DE=-1.85D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5921017184 DE=-7.14D-07 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5921020075 DE=-2.89D-07 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5921021290 DE=-1.21D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5921021815 DE=-5.25D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5921022047 ( 110) 0.6049961 ( 135)-0.6049879 ( 124)-0.4256098 ( 147)-0.2281891 ( 146)-0.0900687 ( 162) 0.0900678 ( 11)-0.0669595 ( 29) 0.0669586 ( 156) 0.0633626 ( 19) 0.0471055 ( 41) 0.0266647 ( 102) 0.0185605 ( 42)-0.0148099 ( 116) 0.0143779 ( 129)-0.0138815 ( 12)-0.0116609 ( 87)-0.0114956 ( 33)-0.0114222 ( 62) 0.0114220 ( 123) 0.0114009 ( 31) 0.0101513 ( 60)-0.0101512 ( 28) 0.0091742 ( 140)-0.0085989 ( 47) 0.0080354 ( 157)-0.0078119 ( 6) 0.0072226 ( 45)-0.0071414 ( 134) 0.0070623 ( 73) 0.0070105 ( 163)-0.0048391 ( 56)-0.0043427 ( 36) 0.0041214 ( 119) 0.0041100 ( 154)-0.0036854 ( 120)-0.0036616 ( 78)-0.0036474 ( 172)-0.0036457 ( 26)-0.0034327 ( 58) 0.0033947 ( 145) 0.0032131 ( 137) 0.0031520 ( 107) 0.0031430 ( 138)-0.0028515 ( 24)-0.0025532 ( 106)-0.0025464 ( 52) 0.0025256 ( 122)-0.0023568 ( 160)-0.0022829 ( 39) 0.0021879 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999622D+00 2 -0.562267D-03 0.999876D+00 3 -0.649623D-05 0.102471D-04 0.273365D-01 4 0.299723D-05 0.179766D-05 0.170310D-08 0.190508D+01 5 -0.118670D-06 -0.845960D-07 0.100437D-07 0.119695D-05 0.947354D-01 6 -0.981323D-05 -0.598825D-05 -0.692636D-07 -0.234340D-05 -0.803692D-05 6 6 0.197335D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:49:41 2009, MaxMem= 157286400 cpu: 19.2 (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 09:49:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 451996 TIMES. Leave Link 702 at Fri Apr 3 09:49:46 2009, MaxMem= 157286400 cpu: 2.7 (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= 113562 RysSet: KIntrp= 904565 KCalc= 0 KAssym= 597094 Leave Link 703 at Fri Apr 3 09:49:55 2009, MaxMem= 157286400 cpu: 8.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 9.68105259D-02 3.84875933D-02-2.04333584D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000241654 0.000430348 0.000406857 2 6 0.000307203 -0.001213019 0.000258525 3 6 0.000021404 0.000076378 -0.000290758 4 6 0.000576544 0.000209800 -0.001473637 5 6 0.000100036 -0.000058712 -0.000275486 6 6 -0.000004277 -0.000020147 -0.000209752 7 6 -0.000918957 0.000879106 0.000099959 8 1 -0.000034558 0.000024922 0.000518455 9 1 0.000001479 -0.000100240 0.000213288 10 1 0.000079479 0.000053453 0.000086753 11 1 0.000215197 -0.000359621 0.000466498 12 1 -0.000101898 0.000077733 0.000199298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473637 RMS 0.000448266 Leave Link 716 at Fri Apr 3 09:49:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000593822 RMS 0.000243493 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 1 3 2 4 Trust test= 9.95D-01 RLast= 9.18D-02 DXMaxT set to 2.44D-01 Eigenvalues --- 0.00881 0.01075 0.01363 0.01452 0.01940 Eigenvalues --- 0.01986 0.02216 0.04312 0.05119 0.11391 Eigenvalues --- 0.12381 0.14784 0.15515 0.15975 0.15978 Eigenvalues --- 0.15992 0.20241 0.24241 0.28140 0.29404 Eigenvalues --- 0.30293 0.35353 0.35568 0.35629 0.35884 Eigenvalues --- 0.35937 0.36262 0.38021 0.43676 0.57651 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=-4.47895907D-05. Quartic linear search produced a step of -0.13773. Iteration 1 RMS(Cart)= 0.00556990 RMS(Int)= 0.00004373 Iteration 2 RMS(Cart)= 0.00003734 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03639 -0.00004 -0.00030 0.00081 0.00051 2.03690 R2 2.79262 -0.00049 0.00021 -0.00218 -0.00198 2.79064 R3 2.83152 -0.00002 0.00012 0.00014 0.00026 2.83178 R4 2.63438 -0.00036 -0.00076 0.00124 0.00048 2.63486 R5 2.83153 -0.00002 0.00012 0.00013 0.00024 2.83177 R6 2.02659 -0.00006 -0.00035 0.00102 0.00067 2.02725 R7 2.79262 -0.00049 0.00021 -0.00219 -0.00198 2.79063 R8 2.02825 0.00008 -0.00008 0.00076 0.00068 2.02893 R9 2.63438 -0.00036 -0.00076 0.00124 0.00048 2.63487 R10 2.02659 -0.00006 -0.00035 0.00102 0.00066 2.02725 R11 2.03025 -0.00007 -0.00028 0.00079 0.00052 2.03076 R12 2.03638 -0.00004 -0.00029 0.00081 0.00051 2.03690 A1 2.08691 -0.00019 -0.00025 -0.00297 -0.00323 2.08368 A2 2.09018 -0.00026 -0.00085 -0.00198 -0.00284 2.08733 A3 2.04501 0.00035 -0.00078 0.00140 0.00062 2.04563 A4 1.92525 0.00009 -0.00026 0.00067 0.00041 1.92567 A5 2.19884 -0.00017 0.00016 -0.00112 -0.00097 2.19787 A6 2.15824 0.00007 0.00009 0.00015 0.00023 2.15847 A7 1.12228 -0.00006 -0.00245 0.00316 0.00072 1.12300 A8 2.20475 0.00049 -0.00040 0.00486 0.00444 2.20919 A9 2.20475 0.00050 -0.00040 0.00489 0.00448 2.20923 A10 1.92524 0.00010 -0.00026 0.00071 0.00045 1.92569 A11 2.15825 0.00007 0.00009 0.00013 0.00021 2.15845 A12 2.19884 -0.00017 0.00016 -0.00113 -0.00099 2.19785 A13 1.94145 -0.00014 -0.00066 -0.00014 -0.00080 1.94065 A14 2.17060 0.00007 0.00032 -0.00001 0.00030 2.17090 A15 2.17060 0.00007 0.00031 0.00000 0.00030 2.17090 A16 2.04499 0.00036 -0.00079 0.00146 0.00068 2.04567 A17 2.09016 -0.00027 -0.00085 -0.00193 -0.00279 2.08737 A18 2.08690 -0.00019 -0.00025 -0.00292 -0.00318 2.08372 D1 -1.93974 -0.00059 -0.00348 -0.01320 -0.01667 -1.95641 D2 0.11140 -0.00009 -0.00531 -0.00602 -0.01133 0.10008 D3 1.57080 -0.00024 0.00187 -0.00252 -0.00064 1.57016 D4 -2.66124 0.00027 0.00004 0.00466 0.00470 -2.65654 D5 2.46474 0.00026 0.00344 0.01245 0.01590 2.48064 D6 -0.71890 0.00013 0.00322 0.00519 0.00841 -0.71050 D7 -1.04652 -0.00008 -0.00178 0.00153 -0.00025 -1.04677 D8 2.05302 -0.00021 -0.00200 -0.00573 -0.00774 2.04528 D9 0.02473 -0.00009 -0.00027 -0.00085 -0.00112 0.02360 D10 -3.08294 0.00011 0.00072 0.00376 0.00447 -3.07847 D11 3.12317 -0.00022 -0.00049 -0.00831 -0.00880 3.11436 D12 0.01549 -0.00002 0.00050 -0.00370 -0.00320 0.01229 D13 1.04654 0.00007 0.00178 -0.00156 0.00023 1.04677 D14 -2.46489 -0.00026 -0.00342 -0.01202 -0.01545 -2.48034 D15 -2.05310 0.00021 0.00199 0.00573 0.00773 -2.04536 D16 0.71866 -0.00012 -0.00321 -0.00473 -0.00794 0.71071 D17 -1.57079 0.00024 -0.00187 0.00247 0.00060 -1.57019 D18 1.93992 0.00058 0.00347 0.01270 0.01615 1.95607 D19 2.66124 -0.00027 -0.00004 -0.00465 -0.00469 2.65655 D20 -0.11123 0.00008 0.00530 0.00557 0.01087 -0.10037 D21 -0.02474 0.00009 0.00027 0.00087 0.00115 -0.02359 D22 3.08293 -0.00011 -0.00072 -0.00373 -0.00445 3.07848 D23 -3.12308 0.00022 0.00050 0.00831 0.00880 -3.11427 D24 -0.01540 0.00002 -0.00049 0.00370 0.00321 -0.01220 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.020363 0.001800 NO RMS Displacement 0.005573 0.001200 NO Predicted change in Energy=-2.531201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:49:57 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 0.451984 1.754610 -1.144131 2 6 0 0.213563 1.007233 -0.404935 3 6 0 -0.066219 -1.364989 -0.007238 4 6 0 1.166750 0.742490 0.691476 5 6 0 -1.216278 0.620433 -0.178038 6 6 0 -1.315316 -0.749383 0.062588 7 6 0 0.999618 -0.349806 -0.288175 8 1 0 2.070607 1.283857 0.898157 9 1 0 -2.026636 1.323138 -0.158729 10 1 0 -2.229576 -1.257820 0.308463 11 1 0 1.818371 -0.604347 -0.941382 12 1 0 0.133131 -2.405415 0.161945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077881 0.000000 3 C 3.360500 2.421544 0.000000 4 C 2.214662 1.476744 2.539662 0.000000 5 C 2.236692 1.498513 2.300806 2.539641 0.000000 6 C 3.293857 2.375236 1.394306 2.963417 1.394311 7 C 2.336906 1.572600 1.498510 1.476740 2.421505 8 H 2.648110 2.285428 3.521668 1.073662 3.521638 9 H 2.701988 2.275720 3.330497 3.355252 1.072776 10 H 4.286669 3.407099 2.188896 3.960173 2.188901 11 H 2.733641 2.336744 2.236712 2.214679 3.360338 12 H 4.371877 3.460345 1.072776 3.355307 3.330502 6 7 8 9 10 6 C 0.000000 7 C 2.375209 0.000000 8 H 4.036918 2.285444 0.000000 9 H 2.202339 3.460305 4.231542 0.000000 10 H 1.074633 3.407075 5.029854 2.630741 0.000000 11 H 3.293780 1.077880 2.648176 4.371707 4.286609 12 H 2.202343 2.275728 4.231613 4.320825 2.630746 11 12 11 H 0.000000 12 H 2.702076 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): 7.0736229 4.8071038 3.2980788 Leave Link 202 at Fri Apr 3 09:49:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.7126940054 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 09:50:00 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 1.622D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 09:50:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:50:02 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. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -230.917576454406 Leave Link 401 at Fri Apr 3 09:50:04 2009, MaxMem= 157286400 cpu: 0.3 (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 09:50:06 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000009 CU -0.000011 UV -0.000010 TOTAL -230.592095 ITN= 1 MaxIt= 64 E= -230.5920640824 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5921037573 DE=-3.97D-05 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5921100844 DE=-6.33D-06 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5921118672 DE=-1.78D-06 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5921124818 DE=-6.15D-07 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5921127118 DE=-2.30D-07 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5921128016 DE=-8.98D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5921128375 ( 110) 0.6049665 ( 135)-0.6049582 ( 124)-0.4255788 ( 147)-0.2282878 ( 146)-0.0901414 ( 162) 0.0901404 ( 11)-0.0669833 ( 29) 0.0669824 ( 156) 0.0634124 ( 19) 0.0471211 ( 41) 0.0266801 ( 102) 0.0187574 ( 42)-0.0147605 ( 116) 0.0144224 ( 129)-0.0138189 ( 12)-0.0116637 ( 87)-0.0116213 ( 33)-0.0114557 ( 62) 0.0114555 ( 123) 0.0113785 ( 31) 0.0101622 ( 60)-0.0101621 ( 28) 0.0091434 ( 140)-0.0085594 ( 47) 0.0080588 ( 157)-0.0078473 ( 6) 0.0072262 ( 45)-0.0071489 ( 134) 0.0070485 ( 73) 0.0070366 ( 163)-0.0048608 ( 56)-0.0043589 ( 119) 0.0041541 ( 36) 0.0040690 ( 120)-0.0036835 ( 154)-0.0036803 ( 172)-0.0036626 ( 78)-0.0036590 ( 26)-0.0034374 ( 58) 0.0034052 ( 145) 0.0032056 ( 137) 0.0031955 ( 107) 0.0031646 ( 138)-0.0028833 ( 106)-0.0025728 ( 52) 0.0025265 ( 24)-0.0025203 ( 122)-0.0023823 ( 160)-0.0022796 ( 39) 0.0022043 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999614D+00 2 -0.573592D-03 0.999874D+00 3 0.444291D-05 -0.705625D-05 0.273786D-01 4 0.100820D-05 0.707857D-06 0.222169D-07 0.190496D+01 5 0.749667D-05 0.457645D-05 -0.209639D-07 0.362678D-05 0.948480D-01 6 0.630124D-05 0.380505D-05 0.288062D-06 0.798504D-07 -0.718115D-05 6 6 0.197332D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:50:22 2009, MaxMem= 157286400 cpu: 14.4 (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 09:50:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 452032 TIMES. Leave Link 702 at Fri Apr 3 09:50:28 2009, MaxMem= 157286400 cpu: 2.7 (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= 113562 RysSet: KIntrp= 903817 KCalc= 0 KAssym= 594709 Leave Link 703 at Fri Apr 3 09:50:38 2009, MaxMem= 157286400 cpu: 8.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 9.77938622D-02 3.99663721D-02-1.94271052D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015861 -0.000500196 -0.000213555 2 6 0.000061899 0.000182990 -0.000069349 3 6 -0.000370224 0.000018469 0.000017589 4 6 0.000122740 0.000127754 0.000660860 5 6 -0.000175780 -0.000323125 0.000051353 6 6 0.000341081 0.000206757 0.000082637 7 6 0.000208038 -0.000024725 -0.000090323 8 1 -0.000266498 -0.000157091 -0.000007950 9 1 0.000257301 -0.000209543 0.000004174 10 1 0.000253567 0.000135741 -0.000134671 11 1 -0.000396929 0.000216156 -0.000259713 12 1 -0.000051057 0.000326812 -0.000041051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660860 RMS 0.000235083 Leave Link 716 at Fri Apr 3 09:50:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000650917 RMS 0.000236649 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 Trust test= 4.20D-01 RLast= 4.34D-02 DXMaxT set to 2.44D-01 Eigenvalues --- 0.00893 0.01078 0.01367 0.01489 0.01947 Eigenvalues --- 0.02015 0.02630 0.04327 0.04978 0.12351 Eigenvalues --- 0.13448 0.15032 0.15481 0.15940 0.15966 Eigenvalues --- 0.15989 0.20103 0.25097 0.28147 0.29409 Eigenvalues --- 0.30226 0.35230 0.35568 0.35645 0.35878 Eigenvalues --- 0.35937 0.36561 0.38739 0.43676 0.60789 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=-5.07172174D-06. Quartic linear search produced a step of -0.37121. Iteration 1 RMS(Cart)= 0.00259118 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03690 -0.00020 -0.00019 -0.00032 -0.00051 2.03639 R2 2.79064 0.00007 0.00073 -0.00006 0.00067 2.79131 R3 2.83178 -0.00013 -0.00009 -0.00031 -0.00041 2.83137 R4 2.63486 -0.00065 -0.00018 -0.00084 -0.00101 2.63385 R5 2.83177 -0.00013 -0.00009 -0.00030 -0.00039 2.83139 R6 2.02725 -0.00033 -0.00025 -0.00057 -0.00082 2.02644 R7 2.79063 0.00007 0.00074 -0.00005 0.00068 2.79131 R8 2.02893 -0.00031 -0.00025 -0.00042 -0.00067 2.02826 R9 2.63487 -0.00065 -0.00018 -0.00085 -0.00103 2.63384 R10 2.02725 -0.00033 -0.00025 -0.00057 -0.00081 2.02644 R11 2.03076 -0.00031 -0.00019 -0.00057 -0.00076 2.03000 R12 2.03690 -0.00020 -0.00019 -0.00031 -0.00051 2.03639 A1 2.08368 0.00017 0.00120 0.00052 0.00173 2.08541 A2 2.08733 0.00002 0.00106 -0.00043 0.00063 2.08796 A3 2.04563 -0.00019 -0.00023 0.00013 -0.00009 2.04554 A4 1.92567 0.00000 -0.00015 -0.00013 -0.00028 1.92539 A5 2.19787 0.00002 0.00036 -0.00029 0.00007 2.19794 A6 2.15847 -0.00002 -0.00008 0.00023 0.00015 2.15862 A7 1.12300 -0.00060 -0.00027 -0.00089 -0.00116 1.12184 A8 2.20919 0.00003 -0.00165 0.00209 0.00045 2.20964 A9 2.20923 0.00002 -0.00166 0.00204 0.00038 2.20961 A10 1.92569 -0.00001 -0.00017 -0.00017 -0.00034 1.92535 A11 2.15845 -0.00001 -0.00008 0.00026 0.00019 2.15864 A12 2.19785 0.00003 0.00037 -0.00027 0.00010 2.19796 A13 1.94065 -0.00008 0.00030 -0.00003 0.00026 1.94092 A14 2.17090 0.00004 -0.00011 -0.00001 -0.00012 2.17078 A15 2.17090 0.00004 -0.00011 -0.00001 -0.00012 2.17078 A16 2.04567 -0.00020 -0.00025 0.00010 -0.00014 2.04552 A17 2.08737 0.00003 0.00104 -0.00049 0.00055 2.08792 A18 2.08372 0.00018 0.00118 0.00047 0.00166 2.08537 D1 -1.95641 0.00036 0.00619 0.00091 0.00709 -1.94932 D2 0.10008 0.00003 0.00421 0.00262 0.00682 0.10690 D3 1.57016 0.00034 0.00024 0.00041 0.00065 1.57080 D4 -2.65654 0.00001 -0.00174 0.00212 0.00038 -2.65616 D5 2.48064 -0.00028 -0.00590 -0.00110 -0.00700 2.47364 D6 -0.71050 -0.00020 -0.00312 -0.00496 -0.00808 -0.71858 D7 -1.04677 -0.00023 0.00009 -0.00038 -0.00029 -1.04706 D8 2.04528 -0.00015 0.00287 -0.00424 -0.00137 2.04391 D9 0.02360 0.00022 0.00042 0.00040 0.00081 0.02442 D10 -3.07847 -0.00007 -0.00166 0.00196 0.00030 -3.07817 D11 3.11436 0.00030 0.00327 -0.00366 -0.00040 3.11397 D12 0.01229 0.00001 0.00119 -0.00210 -0.00091 0.01138 D13 1.04677 0.00022 -0.00008 0.00031 0.00023 1.04700 D14 -2.48034 0.00027 0.00573 0.00064 0.00637 -2.47397 D15 -2.04536 0.00015 -0.00287 0.00428 0.00141 -2.04396 D16 0.71071 0.00019 0.00295 0.00460 0.00755 0.71826 D17 -1.57019 -0.00033 -0.00022 -0.00032 -0.00054 -1.57073 D18 1.95607 -0.00034 -0.00600 -0.00042 -0.00641 1.94966 D19 2.65655 -0.00001 0.00174 -0.00210 -0.00036 2.65619 D20 -0.10037 -0.00002 -0.00403 -0.00221 -0.00624 -0.10660 D21 -0.02359 -0.00023 -0.00043 -0.00038 -0.00081 -0.02440 D22 3.07848 0.00007 0.00165 -0.00195 -0.00029 3.07819 D23 -3.11427 -0.00031 -0.00327 0.00357 0.00030 -3.11397 D24 -0.01220 -0.00001 -0.00119 0.00201 0.00082 -0.01138 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.010249 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-8.592861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:50:41 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 0.453881 1.749186 -1.147424 2 6 0 0.213827 1.006888 -0.404043 3 6 0 -0.066206 -1.364543 -0.007337 4 6 0 1.166415 0.742477 0.693445 5 6 0 -1.215967 0.620275 -0.177951 6 6 0 -1.314727 -0.749005 0.062688 7 6 0 0.999405 -0.349199 -0.287460 8 1 0 2.069772 1.283611 0.901070 9 1 0 -2.025974 1.322718 -0.158243 10 1 0 -2.228659 -1.257310 0.308296 11 1 0 1.815141 -0.600614 -0.945194 12 1 0 0.133092 -2.404484 0.162151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077612 0.000000 3 C 3.356426 2.420635 0.000000 4 C 2.215844 1.477098 2.539682 0.000000 5 C 2.236674 1.498298 2.300122 2.539687 0.000000 6 C 3.291399 2.374336 1.393771 2.962843 1.393768 7 C 2.332456 1.571526 1.498305 1.477100 2.420691 8 H 2.650319 2.285701 3.521410 1.073307 3.521418 9 H 2.703708 2.275274 3.329389 3.354608 1.072345 10 H 4.284176 3.405841 2.187996 3.959042 2.187992 11 H 2.723139 2.332619 2.236655 2.215824 3.356613 12 H 4.367020 3.458981 1.072345 3.354608 3.329384 6 7 8 9 10 6 C 0.000000 7 C 2.374375 0.000000 8 H 4.035994 2.285686 0.000000 9 H 2.201525 3.459034 4.230698 0.000000 10 H 1.074229 3.405875 5.028337 2.629693 0.000000 11 H 3.291492 1.077613 2.650252 4.367226 4.284251 12 H 2.201519 2.275268 4.230694 4.319288 2.629683 11 12 11 H 0.000000 12 H 2.703599 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): 7.0773655 4.8077090 3.3007677 Leave Link 202 at Fri Apr 3 09:50:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.7632003480 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 09:50:44 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 1.619D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 09:50:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:50:46 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 09:50:48 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 09:50:50 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 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 -230.592119 ITN= 1 MaxIt= 64 E= -230.5921141358 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5921202566 DE=-6.12D-06 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5921211890 DE=-9.32D-07 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5921214484 DE=-2.59D-07 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5921215370 DE=-8.86D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5921215701 ( 110) 0.6050275 ( 135)-0.6049985 ( 124)-0.4256259 ( 147)-0.2281745 ( 146)-0.0900549 ( 162) 0.0900515 ( 11)-0.0668611 ( 29) 0.0668579 ( 156) 0.0633523 ( 19) 0.0470355 ( 41) 0.0266132 ( 102) 0.0185895 ( 42)-0.0147449 ( 116) 0.0143276 ( 129)-0.0138443 ( 12)-0.0115520 ( 87)-0.0115120 ( 33)-0.0113727 ( 62) 0.0113722 ( 123) 0.0113364 ( 31) 0.0101325 ( 60)-0.0101321 ( 28) 0.0091344 ( 140)-0.0085754 ( 47) 0.0080005 ( 157)-0.0077886 ( 6) 0.0071556 ( 45)-0.0071280 ( 134) 0.0070222 ( 73) 0.0069902 ( 163)-0.0048246 ( 56)-0.0043302 ( 36) 0.0041336 ( 119) 0.0041147 ( 172)-0.0036641 ( 154)-0.0036502 ( 120)-0.0036481 ( 78)-0.0036310 ( 26)-0.0034053 ( 58) 0.0033751 ( 145) 0.0031983 ( 137) 0.0031484 ( 107) 0.0031436 ( 138)-0.0028551 ( 24)-0.0025609 ( 106)-0.0025497 ( 52) 0.0025087 ( 122)-0.0023598 ( 160)-0.0022612 ( 39) 0.0021945 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999647D+00 2 -0.586728D-03 0.999848D+00 3 -0.111831D-04 0.176479D-04 0.272478D-01 4 0.230010D-04 0.138794D-04 -0.160139D-06 0.190511D+01 5 0.558450D-05 0.342342D-05 0.438040D-07 0.253680D-05 0.947043D-01 6 -0.322443D-04 -0.188330D-04 -0.968496D-06 -0.841128D-06 -0.922670D-05 6 6 0.197344D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:51:03 2009, MaxMem= 157286400 cpu: 11.1 (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 09:51:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 452230 TIMES. Leave Link 702 at Fri Apr 3 09:51:08 2009, MaxMem= 157286400 cpu: 2.7 (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= 113562 RysSet: KIntrp= 903951 KCalc= 0 KAssym= 594575 Leave Link 703 at Fri Apr 3 09:51:18 2009, MaxMem= 157286400 cpu: 8.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 9.75555619D-02 3.96591917D-02-1.95701686D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025563 0.000014980 -0.000004430 2 6 0.000098422 -0.000091900 -0.000076617 3 6 0.000009726 -0.000063191 0.000017006 4 6 0.000056631 0.000032561 -0.000031903 5 6 -0.000045852 0.000032638 0.000004432 6 6 0.000043374 0.000030009 0.000066173 7 6 -0.000049558 0.000094861 -0.000056337 8 1 -0.000047936 -0.000017779 0.000093549 9 1 -0.000004937 0.000007237 0.000026306 10 1 -0.000024080 -0.000018735 -0.000048013 11 1 -0.000010623 -0.000014267 -0.000017441 12 1 0.000000396 -0.000006414 0.000027275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098422 RMS 0.000046042 Leave Link 716 at Fri Apr 3 09:51:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070726 RMS 0.000027218 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 6 Trust test= 1.02D+00 RLast= 2.03D-02 DXMaxT set to 2.44D-01 Eigenvalues --- 0.00886 0.01024 0.01365 0.01493 0.01947 Eigenvalues --- 0.02023 0.02596 0.04321 0.04881 0.12358 Eigenvalues --- 0.13687 0.14539 0.15494 0.15930 0.15965 Eigenvalues --- 0.15989 0.20073 0.24755 0.28139 0.29407 Eigenvalues --- 0.30055 0.35227 0.35568 0.35609 0.35879 Eigenvalues --- 0.35937 0.36571 0.40741 0.43676 0.60792 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=-7.40314216D-07. Quartic linear search produced a step of 0.01757. Iteration 1 RMS(Cart)= 0.00066572 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03639 0.00001 -0.00001 0.00004 0.00003 2.03642 R2 2.79131 0.00001 0.00001 0.00001 0.00002 2.79133 R3 2.83137 0.00004 -0.00001 0.00012 0.00011 2.83148 R4 2.63385 -0.00001 -0.00002 0.00007 0.00005 2.63390 R5 2.83139 0.00004 -0.00001 0.00006 0.00005 2.83144 R6 2.02644 0.00001 -0.00001 0.00003 0.00002 2.02645 R7 2.79131 0.00001 0.00001 0.00000 0.00001 2.79133 R8 2.02826 -0.00003 -0.00001 -0.00011 -0.00012 2.02814 R9 2.63384 -0.00001 -0.00002 0.00010 0.00009 2.63393 R10 2.02644 0.00001 -0.00001 0.00002 0.00001 2.02645 R11 2.03000 0.00002 -0.00001 0.00004 0.00003 2.03002 R12 2.03639 0.00001 -0.00001 0.00003 0.00002 2.03642 A1 2.08541 0.00004 0.00003 0.00022 0.00025 2.08566 A2 2.08796 -0.00002 0.00001 -0.00019 -0.00018 2.08779 A3 2.04554 -0.00004 0.00000 -0.00047 -0.00048 2.04506 A4 1.92539 -0.00002 0.00000 -0.00032 -0.00033 1.92506 A5 2.19794 0.00000 0.00000 0.00008 0.00008 2.19802 A6 2.15862 0.00001 0.00000 0.00021 0.00021 2.15884 A7 1.12184 -0.00005 -0.00002 -0.00033 -0.00035 1.12148 A8 2.20964 0.00004 0.00001 0.00103 0.00103 2.21067 A9 2.20961 0.00005 0.00001 0.00116 0.00117 2.21078 A10 1.92535 -0.00001 -0.00001 -0.00016 -0.00016 1.92519 A11 2.15864 0.00001 0.00000 0.00011 0.00011 2.15876 A12 2.19796 0.00000 0.00000 0.00000 0.00000 2.19796 A13 1.94092 0.00000 0.00000 0.00011 0.00011 1.94103 A14 2.17078 0.00000 0.00000 -0.00004 -0.00005 2.17073 A15 2.17078 0.00000 0.00000 -0.00004 -0.00004 2.17074 A16 2.04552 -0.00003 0.00000 -0.00037 -0.00037 2.04516 A17 2.08792 -0.00002 0.00001 -0.00002 -0.00001 2.08791 A18 2.08537 0.00003 0.00003 0.00036 0.00038 2.08576 D1 -1.94932 -0.00002 0.00012 -0.00086 -0.00073 -1.95005 D2 0.10690 0.00001 0.00012 0.00025 0.00037 0.10727 D3 1.57080 0.00004 0.00001 0.00043 0.00044 1.57125 D4 -2.65616 0.00007 0.00001 0.00154 0.00155 -2.65461 D5 2.47364 0.00002 -0.00012 0.00093 0.00081 2.47445 D6 -0.71858 0.00001 -0.00014 0.00005 -0.00009 -0.71867 D7 -1.04706 -0.00003 -0.00001 -0.00027 -0.00027 -1.04733 D8 2.04391 -0.00003 -0.00002 -0.00115 -0.00117 2.04274 D9 0.02442 0.00000 0.00001 -0.00019 -0.00018 0.02424 D10 -3.07817 -0.00002 0.00001 -0.00091 -0.00090 -3.07908 D11 3.11397 0.00000 -0.00001 -0.00089 -0.00090 3.11307 D12 0.01138 -0.00002 -0.00002 -0.00161 -0.00162 0.00976 D13 1.04700 0.00003 0.00000 0.00048 0.00049 1.04748 D14 -2.47397 -0.00001 0.00011 0.00046 0.00058 -2.47339 D15 -2.04396 0.00003 0.00002 0.00116 0.00119 -2.04277 D16 0.71826 -0.00001 0.00013 0.00115 0.00128 0.71954 D17 -1.57073 -0.00006 -0.00001 -0.00075 -0.00076 -1.57149 D18 1.94966 -0.00001 -0.00011 -0.00065 -0.00076 1.94890 D19 2.65619 -0.00007 -0.00001 -0.00167 -0.00167 2.65452 D20 -0.10660 -0.00002 -0.00011 -0.00157 -0.00168 -0.10828 D21 -0.02440 0.00000 -0.00001 0.00016 0.00014 -0.02426 D22 3.07819 0.00002 -0.00001 0.00087 0.00087 3.07906 D23 -3.11397 0.00000 0.00001 0.00106 0.00107 -3.11291 D24 -0.01138 0.00003 0.00001 0.00178 0.00179 -0.00959 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002700 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-3.737712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:51:21 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 0.453847 1.749305 -1.147797 2 6 0 0.214067 1.006636 -0.404675 3 6 0 -0.066065 -1.364657 -0.007234 4 6 0 1.166272 0.742341 0.693186 5 6 0 -1.215803 0.620319 -0.178170 6 6 0 -1.314539 -0.748956 0.062771 7 6 0 0.999275 -0.349151 -0.287938 8 1 0 2.069208 1.283401 0.902499 9 1 0 -2.025659 1.322919 -0.157618 10 1 0 -2.228586 -1.257284 0.307960 11 1 0 1.814645 -0.600442 -0.946194 12 1 0 0.133338 -2.404430 0.163209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077628 0.000000 3 C 3.356777 2.420633 0.000000 4 C 2.216021 1.477107 2.539426 0.000000 5 C 2.236631 1.498357 2.300270 2.539376 0.000000 6 C 3.291500 2.374289 1.393798 2.962400 1.393813 7 C 2.332460 1.571095 1.498331 1.477108 2.420432 8 H 2.651447 2.286231 3.521252 1.073244 3.521196 9 H 2.703739 2.275400 3.329518 3.354007 1.072351 10 H 4.284187 3.405839 2.188007 3.958783 2.188023 11 H 2.722817 2.331907 2.236681 2.216082 3.356149 12 H 4.367491 3.458957 1.072353 3.354101 3.329538 6 7 8 9 10 6 C 0.000000 7 C 2.374147 0.000000 8 H 4.035513 2.286291 0.000000 9 H 2.201575 3.458761 4.230052 0.000000 10 H 1.074243 3.405714 5.027882 2.629714 0.000000 11 H 3.291179 1.077626 2.651666 4.366819 4.283931 12 H 2.201597 2.275423 4.230159 4.319413 2.629749 11 12 11 H 0.000000 12 H 2.704060 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): 7.0766700 4.8083013 3.3013883 Leave Link 202 at Fri Apr 3 09:51:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.7685498099 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 09:51:23 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 1.620D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 09:51:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:51:26 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 09:51:27 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 09:51:30 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.592122 ITN= 1 MaxIt= 64 E= -230.5921212399 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5921219188 DE=-6.79D-07 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5921220500 DE=-1.31D-07 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5921220911 DE=-4.11D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5921221058 ( 135) 0.6050357 ( 110)-0.6050067 ( 124) 0.4256051 ( 147) 0.2282106 ( 162)-0.0900654 ( 146) 0.0900619 ( 29)-0.0668234 ( 11) 0.0668200 ( 156)-0.0633560 ( 19)-0.0470062 ( 41)-0.0265999 ( 102)-0.0185228 ( 42) 0.0147315 ( 116)-0.0142993 ( 129) 0.0138441 ( 12) 0.0115128 ( 87) 0.0114832 ( 62)-0.0113537 ( 33) 0.0113530 ( 123)-0.0113171 ( 60) 0.0101275 ( 31)-0.0101271 ( 28)-0.0091246 ( 140) 0.0085755 ( 47)-0.0079865 ( 157) 0.0077694 ( 6)-0.0071321 ( 45) 0.0071241 ( 134)-0.0070105 ( 73)-0.0069761 ( 163) 0.0048125 ( 56) 0.0043213 ( 36)-0.0041496 ( 119)-0.0041038 ( 172) 0.0036648 ( 154) 0.0036391 ( 120) 0.0036338 ( 78) 0.0036255 ( 26) 0.0033953 ( 58)-0.0033646 ( 145)-0.0031953 ( 107)-0.0031386 ( 137)-0.0031336 ( 138) 0.0028455 ( 24) 0.0025700 ( 106) 0.0025401 ( 52)-0.0025025 ( 122) 0.0023531 ( 160) 0.0022535 ( 39)-0.0021879 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999577D+00 2 -0.510625D-03 0.999921D+00 3 -0.445782D-05 0.760453D-05 0.272071D-01 4 0.230981D-04 0.153444D-04 0.106061D-05 0.190509D+01 5 0.123918D-04 0.804777D-05 -0.121009D-06 0.423178D-05 0.947254D-01 6 -0.344045D-04 -0.258668D-04 0.389403D-05 -0.136260D-05 -0.144446D-04 6 6 0.197348D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:51:41 2009, MaxMem= 157286400 cpu: 9.6 (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 09:51:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 452221 TIMES. Leave Link 702 at Fri Apr 3 09:51:46 2009, MaxMem= 157286400 cpu: 2.8 (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= 113562 RysSet: KIntrp= 904632 KCalc= 0 KAssym= 597027 Leave Link 703 at Fri Apr 3 09:51:56 2009, MaxMem= 157286400 cpu: 8.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 9.77541987D-02 3.99266379D-02-1.95076104D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000017765 -0.000047429 -0.000028708 2 6 -0.000055317 0.000028541 0.000030581 3 6 -0.000043976 0.000002248 -0.000007512 4 6 0.000050597 0.000020887 -0.000007931 5 6 -0.000038377 -0.000010791 0.000013152 6 6 0.000005401 0.000009420 0.000021463 7 6 0.000077661 0.000023092 -0.000088989 8 1 -0.000004667 -0.000004630 0.000047718 9 1 -0.000006616 -0.000001512 0.000000254 10 1 -0.000011775 -0.000004629 -0.000002756 11 1 0.000008978 -0.000016979 0.000022112 12 1 0.000000325 0.000001781 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088989 RMS 0.000030493 Leave Link 716 at Fri Apr 3 09:51:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046933 RMS 0.000019452 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 Trust test= 1.43D+00 RLast= 5.35D-03 DXMaxT set to 2.44D-01 Eigenvalues --- 0.00699 0.01213 0.01431 0.01503 0.01807 Eigenvalues --- 0.02145 0.02461 0.04075 0.04703 0.12830 Eigenvalues --- 0.13922 0.14576 0.15684 0.15930 0.15966 Eigenvalues --- 0.16022 0.20093 0.24661 0.28184 0.29407 Eigenvalues --- 0.30079 0.35391 0.35578 0.35605 0.35871 Eigenvalues --- 0.35942 0.36556 0.40813 0.43712 0.60945 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=-5.98265484D-07. Quartic linear search produced a step of 0.01787. Iteration 1 RMS(Cart)= 0.00092100 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03642 -0.00001 0.00000 -0.00001 -0.00001 2.03641 R2 2.79133 0.00005 0.00000 0.00006 0.00006 2.79139 R3 2.83148 0.00004 0.00000 0.00010 0.00010 2.83158 R4 2.63390 0.00000 0.00000 0.00006 0.00007 2.63396 R5 2.83144 0.00005 0.00000 0.00027 0.00027 2.83170 R6 2.02645 0.00000 0.00000 -0.00001 -0.00001 2.02644 R7 2.79133 0.00003 0.00000 0.00008 0.00008 2.79141 R8 2.02814 0.00000 0.00000 -0.00011 -0.00011 2.02803 R9 2.63393 -0.00002 0.00000 -0.00004 -0.00004 2.63389 R10 2.02645 0.00000 0.00000 0.00000 0.00000 2.02645 R11 2.03002 0.00001 0.00000 0.00003 0.00003 2.03006 R12 2.03642 0.00000 0.00000 0.00000 0.00000 2.03642 A1 2.08566 0.00000 0.00000 0.00054 0.00054 2.08620 A2 2.08779 0.00000 0.00000 0.00021 0.00020 2.08799 A3 2.04506 0.00001 -0.00001 -0.00023 -0.00024 2.04483 A4 1.92506 0.00003 -0.00001 0.00008 0.00007 1.92513 A5 2.19802 -0.00002 0.00000 -0.00014 -0.00014 2.19788 A6 2.15884 -0.00002 0.00000 0.00000 0.00000 2.15884 A7 1.12148 -0.00001 -0.00001 -0.00030 -0.00031 1.12118 A8 2.21067 0.00005 0.00002 0.00158 0.00160 2.21227 A9 2.21078 0.00000 0.00002 0.00121 0.00123 2.21201 A10 1.92519 -0.00001 0.00000 -0.00039 -0.00040 1.92479 A11 2.15876 0.00001 0.00000 0.00028 0.00028 2.15904 A12 2.19796 0.00000 0.00000 0.00008 0.00008 2.19804 A13 1.94103 0.00000 0.00000 0.00007 0.00007 1.94110 A14 2.17073 0.00000 0.00000 -0.00001 -0.00001 2.17073 A15 2.17074 0.00000 0.00000 -0.00003 -0.00003 2.17071 A16 2.04516 -0.00003 -0.00001 -0.00048 -0.00049 2.04467 A17 2.08791 0.00001 0.00000 -0.00024 -0.00024 2.08767 A18 2.08576 0.00001 0.00001 0.00013 0.00014 2.08590 D1 -1.95005 0.00004 -0.00001 0.00241 0.00240 -1.94765 D2 0.10727 0.00003 0.00001 0.00351 0.00352 0.11080 D3 1.57125 0.00002 0.00001 0.00092 0.00093 1.57218 D4 -2.65461 0.00002 0.00003 0.00203 0.00205 -2.65256 D5 2.47445 -0.00002 0.00001 -0.00201 -0.00200 2.47245 D6 -0.71867 -0.00001 0.00000 -0.00264 -0.00264 -0.72131 D7 -1.04733 0.00000 0.00000 -0.00044 -0.00045 -1.04778 D8 2.04274 0.00000 -0.00002 -0.00108 -0.00110 2.04164 D9 0.02424 0.00000 0.00000 0.00031 0.00031 0.02455 D10 -3.07908 0.00000 -0.00002 -0.00058 -0.00059 -3.07967 D11 3.11307 0.00000 -0.00002 -0.00096 -0.00098 3.11209 D12 0.00976 -0.00001 -0.00003 -0.00185 -0.00188 0.00788 D13 1.04748 -0.00001 0.00001 -0.00028 -0.00027 1.04722 D14 -2.47339 -0.00002 0.00001 -0.00189 -0.00188 -2.47527 D15 -2.04277 0.00000 0.00002 0.00097 0.00099 -2.04178 D16 0.71954 -0.00001 0.00002 -0.00065 -0.00062 0.71892 D17 -1.57149 0.00003 -0.00001 0.00001 0.00000 -1.57149 D18 1.94890 0.00004 -0.00001 0.00171 0.00170 1.95059 D19 2.65452 -0.00002 -0.00003 -0.00161 -0.00164 2.65288 D20 -0.10828 -0.00001 -0.00003 0.00009 0.00006 -0.10822 D21 -0.02426 -0.00001 0.00000 -0.00017 -0.00017 -0.02442 D22 3.07906 0.00000 0.00002 0.00072 0.00073 3.07979 D23 -3.11291 -0.00001 0.00002 0.00048 0.00049 -3.11241 D24 -0.00959 0.00000 0.00003 0.00136 0.00139 -0.00820 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003476 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-3.100780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:51:59 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 0.453948 1.747802 -1.149419 2 6 0 0.213910 1.006540 -0.404986 3 6 0 -0.065991 -1.364380 -0.007856 4 6 0 1.166150 0.742352 0.692917 5 6 0 -1.216019 0.620580 -0.177893 6 6 0 -1.314469 -0.748706 0.062987 7 6 0 0.999374 -0.348743 -0.288753 8 1 0 2.068611 1.283273 0.904339 9 1 0 -2.025804 1.323234 -0.156360 10 1 0 -2.228478 -1.257251 0.307944 11 1 0 1.815240 -0.600681 -0.946150 12 1 0 0.133528 -2.404019 0.163230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077622 0.000000 3 C 3.355470 2.420190 0.000000 4 C 2.216385 1.477141 2.539208 0.000000 5 C 2.236802 1.498410 2.300336 2.539265 0.000000 6 C 3.290863 2.373990 1.393833 2.962015 1.393793 7 C 2.331038 1.570750 1.498474 1.477152 2.420711 8 H 2.653459 2.287100 3.521178 1.073187 3.521247 9 H 2.704735 2.275616 3.329593 3.353694 1.072352 10 H 4.283650 3.405624 2.188048 3.958550 2.188003 11 H 2.722095 2.332440 2.236663 2.216212 3.357116 12 H 4.366158 3.458503 1.072347 3.353585 3.329541 6 7 8 9 10 6 C 0.000000 7 C 2.374354 0.000000 8 H 4.035101 2.286966 0.000000 9 H 2.201601 3.459008 4.229765 0.000000 10 H 1.074260 3.405945 5.027417 2.629745 0.000000 11 H 3.291708 1.077627 2.652883 4.367932 4.284330 12 H 2.201546 2.275552 4.229647 4.319406 2.629656 11 12 11 H 0.000000 12 H 2.703869 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): 7.0759797 4.8084767 3.3019101 Leave Link 202 at Fri Apr 3 09:52:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.7705498558 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 09:52:01 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 1.620D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 09:52:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:52:04 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 09:52:05 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 09:52:08 2009, MaxMem= 157286400 cpu: 1.6 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.592121 ITN= 1 MaxIt= 64 E= -230.5921205782 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5921217088 DE=-1.13D-06 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5921219033 DE=-1.95D-07 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5921219605 DE=-5.72D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5921219803 ( 110) 0.6050981 ( 135)-0.6049109 ( 124)-0.4256570 ( 147)-0.2282387 ( 146)-0.0900771 ( 162) 0.0900548 ( 11)-0.0668018 ( 29) 0.0667810 ( 156) 0.0633665 ( 19) 0.0469913 ( 41) 0.0265898 ( 102) 0.0184775 ( 42)-0.0147157 ( 116) 0.0142743 ( 129)-0.0138445 ( 12)-0.0114782 ( 87)-0.0114199 ( 33)-0.0113371 ( 62) 0.0113334 ( 123) 0.0113002 ( 31) 0.0101243 ( 60)-0.0101216 ( 28) 0.0091200 ( 140)-0.0085738 ( 47) 0.0079751 ( 157)-0.0077526 ( 45)-0.0071221 ( 6) 0.0071097 ( 134) 0.0069991 ( 73) 0.0069624 ( 163)-0.0048021 ( 56)-0.0043140 ( 36) 0.0041627 ( 119) 0.0040879 ( 172)-0.0036646 ( 154)-0.0036268 ( 78)-0.0036206 ( 120)-0.0036193 ( 26)-0.0033859 ( 58) 0.0033550 ( 145) 0.0031928 ( 107) 0.0031338 ( 137) 0.0031205 ( 138)-0.0028391 ( 24)-0.0025806 ( 106)-0.0025382 ( 52) 0.0024975 ( 122)-0.0023439 ( 160)-0.0022483 ( 39) 0.0021730 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999848D+00 2 -0.774118D-03 0.999652D+00 3 -0.427805D-05 0.517124D-05 0.271740D-01 4 0.280155D-04 0.137619D-04 -0.321380D-05 0.190508D+01 5 0.151977D-04 0.861650D-05 0.280367D-06 0.380108D-05 0.947394D-01 6 -0.468173D-04 -0.145204D-04 -0.110073D-04 -0.153026D-05 -0.126337D-04 6 6 0.197351D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:52:19 2009, MaxMem= 157286400 cpu: 9.7 (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 09:52:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 452194 TIMES. Leave Link 702 at Fri Apr 3 09:52:25 2009, MaxMem= 157286400 cpu: 2.7 (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= 113562 RysSet: KIntrp= 904643 KCalc= 0 KAssym= 597016 Leave Link 703 at Fri Apr 3 09:52:34 2009, MaxMem= 157286400 cpu: 8.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 9.80555800D-02 3.99071427D-02-1.94412029D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025003 0.000086030 0.000071922 2 6 0.000102318 0.000114087 -0.000158915 3 6 -0.000000991 -0.000008591 0.000048631 4 6 -0.000024955 0.000008310 0.000001452 5 6 0.000036538 -0.000072243 0.000000603 6 6 -0.000018904 -0.000025296 -0.000049182 7 6 -0.000061839 -0.000198568 0.000169670 8 1 0.000021399 0.000025128 -0.000021174 9 1 0.000009771 0.000004505 -0.000015078 10 1 0.000008106 0.000000936 0.000031472 11 1 -0.000043324 0.000078846 -0.000063974 12 1 -0.000003116 -0.000013145 -0.000015426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198568 RMS 0.000067212 Leave Link 716 at Fri Apr 3 09:52:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114905 RMS 0.000038883 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 6 8 7 Trust test=-4.05D-01 RLast= 7.69D-03 DXMaxT set to 1.22D-01 Eigenvalues --- 0.00953 0.01284 0.01490 0.01762 0.01859 Eigenvalues --- 0.02308 0.02871 0.04293 0.04869 0.13595 Eigenvalues --- 0.14514 0.14906 0.15920 0.15945 0.15970 Eigenvalues --- 0.17318 0.20001 0.24102 0.28390 0.29417 Eigenvalues --- 0.29555 0.35381 0.35587 0.35641 0.35858 Eigenvalues --- 0.35953 0.36478 0.40815 0.43816 0.59136 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=-1.13808543D-07. Quartic linear search produced a step of -0.51790. Iteration 1 RMS(Cart)= 0.00040268 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03641 0.00000 0.00001 -0.00002 -0.00001 2.03640 R2 2.79139 0.00000 -0.00003 0.00003 0.00000 2.79139 R3 2.83158 0.00001 -0.00005 0.00014 0.00009 2.83167 R4 2.63396 -0.00001 -0.00003 -0.00004 -0.00007 2.63389 R5 2.83170 0.00000 -0.00014 0.00009 -0.00005 2.83165 R6 2.02644 0.00001 0.00001 0.00001 0.00001 2.02645 R7 2.79141 0.00005 -0.00004 0.00006 0.00001 2.79143 R8 2.02803 0.00003 0.00006 0.00002 0.00008 2.02811 R9 2.63389 0.00004 0.00002 0.00000 0.00002 2.63391 R10 2.02645 0.00000 0.00000 0.00000 0.00000 2.02645 R11 2.03006 0.00000 -0.00002 0.00002 0.00001 2.03006 R12 2.03642 -0.00001 0.00000 -0.00002 -0.00003 2.03640 A1 2.08620 0.00001 -0.00028 0.00009 -0.00019 2.08600 A2 2.08799 0.00003 -0.00011 0.00012 0.00001 2.08801 A3 2.04483 -0.00004 0.00012 -0.00007 0.00006 2.04488 A4 1.92513 -0.00004 -0.00004 -0.00003 -0.00007 1.92506 A5 2.19788 0.00001 0.00007 -0.00003 0.00005 2.19793 A6 2.15884 0.00002 0.00000 0.00004 0.00004 2.15888 A7 1.12118 0.00005 0.00016 0.00005 0.00021 1.12139 A8 2.21227 -0.00007 -0.00083 0.00044 -0.00039 2.21188 A9 2.21201 0.00004 -0.00064 0.00064 0.00000 2.21201 A10 1.92479 0.00006 0.00021 0.00014 0.00035 1.92514 A11 2.15904 -0.00004 -0.00015 -0.00007 -0.00022 2.15882 A12 2.19804 -0.00002 -0.00004 -0.00010 -0.00014 2.19790 A13 1.94110 0.00001 -0.00004 -0.00002 -0.00005 1.94104 A14 2.17073 -0.00001 0.00000 0.00001 0.00001 2.17074 A15 2.17071 0.00000 0.00001 0.00002 0.00003 2.17074 A16 2.04467 0.00005 0.00025 0.00001 0.00027 2.04493 A17 2.08767 0.00001 0.00012 0.00010 0.00022 2.08789 A18 2.08590 -0.00003 -0.00007 0.00002 -0.00005 2.08585 D1 -1.94765 -0.00011 -0.00124 0.00018 -0.00106 -1.94871 D2 0.11080 -0.00002 -0.00182 0.00095 -0.00087 0.10992 D3 1.57218 -0.00011 -0.00048 -0.00023 -0.00071 1.57147 D4 -2.65256 -0.00002 -0.00106 0.00054 -0.00053 -2.65308 D5 2.47245 0.00005 0.00103 -0.00009 0.00095 2.47340 D6 -0.72131 0.00003 0.00137 -0.00072 0.00065 -0.72066 D7 -1.04778 0.00004 0.00023 0.00032 0.00055 -1.04723 D8 2.04164 0.00003 0.00057 -0.00032 0.00025 2.04189 D9 0.02455 -0.00001 -0.00016 0.00020 0.00004 0.02459 D10 -3.07967 0.00002 0.00031 0.00001 0.00032 -3.07935 D11 3.11209 0.00000 0.00051 -0.00012 0.00039 3.11248 D12 0.00788 0.00003 0.00097 -0.00031 0.00067 0.00854 D13 1.04722 -0.00002 0.00014 -0.00006 0.00008 1.04730 D14 -2.47527 0.00004 0.00097 0.00032 0.00129 -2.47398 D15 -2.04178 -0.00003 -0.00051 0.00025 -0.00026 -2.04204 D16 0.71892 0.00003 0.00032 0.00063 0.00095 0.71987 D17 -1.57149 -0.00003 0.00000 -0.00010 -0.00010 -1.57160 D18 1.95059 -0.00010 -0.00088 -0.00050 -0.00138 1.94922 D19 2.65288 0.00003 0.00085 -0.00059 0.00026 2.65313 D20 -0.10822 -0.00004 -0.00003 -0.00099 -0.00102 -0.10924 D21 -0.02442 0.00002 0.00009 -0.00026 -0.00018 -0.02460 D22 3.07979 -0.00001 -0.00038 -0.00007 -0.00045 3.07934 D23 -3.11241 0.00003 -0.00026 0.00039 0.00013 -3.11228 D24 -0.00820 0.00000 -0.00072 0.00058 -0.00014 -0.00834 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001373 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-4.042297D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0776 -DE/DX = 0.0 ! ! R2 R(2,4) 1.4771 -DE/DX = 0.0 ! ! R3 R(2,5) 1.4984 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3938 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4985 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0723 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4772 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0732 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3938 -DE/DX = 0.0 ! ! R10 R(5,9) 1.0724 -DE/DX = 0.0 ! ! R11 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0776 -DE/DX = 0.0 ! ! A1 A(1,2,4) 119.5303 -DE/DX = 0.0 ! ! A2 A(1,2,5) 119.6332 -DE/DX = 0.0 ! ! A3 A(4,2,5) 117.1599 -DE/DX = 0.0 ! ! A4 A(6,3,7) 110.3019 -DE/DX = 0.0 ! ! A5 A(6,3,12) 125.9293 -DE/DX = 0.0 ! ! A6 A(7,3,12) 123.6924 -DE/DX = 0.0 ! ! A7 A(2,4,7) 64.2386 -DE/DX = 0.0001 ! ! A8 A(2,4,8) 126.7537 -DE/DX = -0.0001 ! ! A9 A(7,4,8) 126.7388 -DE/DX = 0.0 ! ! A10 A(2,5,6) 110.2825 -DE/DX = 0.0001 ! ! A11 A(2,5,9) 123.7039 -DE/DX = 0.0 ! ! A12 A(6,5,9) 125.9384 -DE/DX = 0.0 ! ! A13 A(3,6,5) 111.2166 -DE/DX = 0.0 ! ! A14 A(3,6,10) 124.3735 -DE/DX = 0.0 ! ! A15 A(5,6,10) 124.3726 -DE/DX = 0.0 ! ! A16 A(3,7,4) 117.1509 -DE/DX = 0.0 ! ! A17 A(3,7,11) 119.6148 -DE/DX = 0.0 ! ! A18 A(4,7,11) 119.5131 -DE/DX = 0.0 ! ! D1 D(1,2,4,7) -111.5922 -DE/DX = -0.0001 ! ! D2 D(1,2,4,8) 6.3481 -DE/DX = 0.0 ! ! D3 D(5,2,4,7) 90.0793 -DE/DX = -0.0001 ! ! D4 D(5,2,4,8) -151.9804 -DE/DX = 0.0 ! ! D5 D(1,2,5,6) 141.6612 -DE/DX = 0.0 ! ! D6 D(1,2,5,9) -41.328 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -60.0336 -DE/DX = 0.0 ! ! D8 D(4,2,5,9) 116.9773 -DE/DX = 0.0 ! ! D9 D(7,3,6,5) 1.4063 -DE/DX = 0.0 ! ! D10 D(7,3,6,10) -176.4521 -DE/DX = 0.0 ! ! D11 D(12,3,6,5) 178.3097 -DE/DX = 0.0 ! ! D12 D(12,3,6,10) 0.4513 -DE/DX = 0.0 ! ! D13 D(6,3,7,4) 60.0011 -DE/DX = 0.0 ! ! D14 D(6,3,7,11) -141.8227 -DE/DX = 0.0 ! ! D15 D(12,3,7,4) -116.9852 -DE/DX = 0.0 ! ! D16 D(12,3,7,11) 41.191 -DE/DX = 0.0 ! ! D17 D(2,4,7,3) -90.04 -DE/DX = 0.0 ! ! D18 D(2,4,7,11) 111.7607 -DE/DX = -0.0001 ! ! D19 D(8,4,7,3) 151.9987 -DE/DX = 0.0 ! ! D20 D(8,4,7,11) -6.2006 -DE/DX = 0.0 ! ! D21 D(2,5,6,3) -1.3994 -DE/DX = 0.0 ! ! D22 D(2,5,6,10) 176.459 -DE/DX = 0.0 ! ! D23 D(9,5,6,3) -178.328 -DE/DX = 0.0 ! ! D24 D(9,5,6,10) -0.4696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 9 0.024 Angstoms. Leave Link 103 at Fri Apr 3 09:52:38 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 0.453948 1.747802 -1.149419 2 6 0 0.213910 1.006540 -0.404986 3 6 0 -0.065991 -1.364380 -0.007856 4 6 0 1.166150 0.742352 0.692917 5 6 0 -1.216019 0.620580 -0.177893 6 6 0 -1.314469 -0.748706 0.062987 7 6 0 0.999374 -0.348743 -0.288753 8 1 0 2.068611 1.283273 0.904339 9 1 0 -2.025804 1.323234 -0.156360 10 1 0 -2.228478 -1.257251 0.307944 11 1 0 1.815240 -0.600681 -0.946150 12 1 0 0.133528 -2.404019 0.163230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077622 0.000000 3 C 3.355470 2.420190 0.000000 4 C 2.216385 1.477141 2.539208 0.000000 5 C 2.236802 1.498410 2.300336 2.539265 0.000000 6 C 3.290863 2.373990 1.393833 2.962015 1.393793 7 C 2.331038 1.570750 1.498474 1.477152 2.420711 8 H 2.653459 2.287100 3.521178 1.073187 3.521247 9 H 2.704735 2.275616 3.329593 3.353694 1.072352 10 H 4.283650 3.405624 2.188048 3.958550 2.188003 11 H 2.722095 2.332440 2.236663 2.216212 3.357116 12 H 4.366158 3.458503 1.072347 3.353585 3.329541 6 7 8 9 10 6 C 0.000000 7 C 2.374354 0.000000 8 H 4.035101 2.286966 0.000000 9 H 2.201601 3.459008 4.229765 0.000000 10 H 1.074260 3.405945 5.027417 2.629745 0.000000 11 H 3.291708 1.077627 2.652883 4.367932 4.284330 12 H 2.201546 2.275552 4.229647 4.319406 2.629656 11 12 11 H 0.000000 12 H 2.703869 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): 7.0759797 4.8084767 3.3019101 Leave Link 202 at Fri Apr 3 09:52:40 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 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89 4ZZ 0.00000 -0.00006 -0.00026 0.00114 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00214 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00210 0.00001 0.00000 0.00000 0.00002 94 2S -0.00580 0.00019 -0.00002 -0.00015 0.00007 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00006 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00003 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.02766 0.00323 -0.00093 0.00105 0.00066 100 2S 0.02373 0.00269 -0.00210 0.00109 0.00013 101 12 H 1S -0.00039 -0.00001 0.00004 0.00000 -0.00001 102 2S -0.00126 -0.00022 0.00030 0.00004 -0.00011 91 92 93 94 95 91 4XZ 0.00203 92 4YZ 0.00000 0.00176 93 8 H 1S 0.00001 -0.00002 0.20736 94 2S 0.00006 -0.00018 0.09221 0.10518 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.20761 96 2S 0.00000 0.00000 0.00000 0.00000 0.08660 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00001 -0.00010 99 11 H 1S 0.00454 0.00031 0.00000 -0.00022 0.00000 100 2S 0.00077 0.00003 -0.00034 -0.00131 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00002 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.09306 97 10 H 1S -0.00011 0.20900 98 2S -0.00002 0.08730 0.09500 99 11 H 1S 0.00000 0.00000 0.00000 0.20875 100 2S -0.00003 0.00000 -0.00008 0.08953 0.09941 101 12 H 1S 0.00000 0.00000 -0.00010 0.00000 -0.00013 102 2S -0.00008 -0.00011 -0.00002 -0.00006 -0.00033 101 102 101 12 H 1S 0.20762 102 2S 0.08663 0.09311 Gross orbital populations: 1 1 1 H 1S 0.52663 2 2S 0.28054 3 2 C 1S 1.99677 4 2S 0.63528 5 2PX 0.66817 6 2PY 0.68139 7 2PZ 0.69173 8 3S 0.57504 9 3PX 0.22310 10 3PY 0.34085 11 3PZ 0.35665 12 4XX 0.01888 13 4YY 0.01206 14 4ZZ 0.01063 15 4XY 0.01145 16 4XZ 0.01254 17 4YZ 0.01190 18 3 C 1S 1.99656 19 2S 0.66525 20 2PX 0.70524 21 2PY 0.71434 22 2PZ 0.55784 23 3S 0.51628 24 3PX 0.21138 25 3PY 0.30654 26 3PZ 0.42427 27 4XX 0.01836 28 4YY 0.03436 29 4ZZ -0.01630 30 4XY 0.01469 31 4XZ 0.00568 32 4YZ 0.00352 33 4 C 1S 1.99669 34 2S 0.65553 35 2PX 0.67030 36 2PY 0.67910 37 2PZ 0.57641 38 3S 0.64659 39 3PX 0.29411 40 3PY 0.29726 41 3PZ 0.27095 42 4XX 0.01896 43 4YY 0.00565 44 4ZZ 0.00561 45 4XY 0.01053 46 4XZ 0.00843 47 4YZ 0.01134 48 5 C 1S 1.99656 49 2S 0.66524 50 2PX 0.69178 51 2PY 0.72718 52 2PZ 0.55852 53 3S 0.51632 54 3PX 0.26774 55 3PY 0.25105 56 3PZ 0.42341 57 4XX 0.02631 58 4YY 0.02569 59 4ZZ -0.01635 60 4XY 0.01633 61 4XZ 0.00298 62 4YZ 0.00535 63 6 C 1S 1.99655 64 2S 0.66643 65 2PX 0.72741 66 2PY 0.72504 67 2PZ 0.55942 68 3S 0.49975 69 3PX 0.29060 70 3PY 0.22258 71 3PZ 0.44726 72 4XX 0.02914 73 4YY 0.01968 74 4ZZ -0.01587 75 4XY 0.01526 76 4XZ 0.00556 77 4YZ 0.00711 78 7 C 1S 1.99677 79 2S 0.63525 80 2PX 0.70867 81 2PY 0.64258 82 2PZ 0.69007 83 3S 0.57507 84 3PX 0.35657 85 3PY 0.19695 86 3PZ 0.36719 87 4XX 0.01675 88 4YY 0.01623 89 4ZZ 0.00483 90 4XY 0.01509 91 4XZ 0.01248 92 4YZ 0.01208 93 8 H 1S 0.52257 94 2S 0.29709 95 9 H 1S 0.52564 96 2S 0.27808 97 10 H 1S 0.52788 98 2S 0.27811 99 11 H 1S 0.52662 100 2S 0.28054 101 12 H 1S 0.52566 102 2S 0.27813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.487296 0.384191 0.003120 -0.026160 -0.024811 0.002141 2 C 0.384191 5.199561 -0.065545 0.233382 0.373070 -0.065771 3 C 0.003120 -0.065545 5.092723 -0.037628 -0.084478 0.542113 4 C -0.026160 0.233382 -0.037628 5.435404 -0.037591 -0.004785 5 C -0.024811 0.373070 -0.084478 -0.037591 5.092704 0.542096 6 C 0.002141 -0.065771 0.542113 -0.004785 0.542096 4.920393 7 C -0.013382 0.252768 0.373070 0.233415 -0.065435 -0.065686 8 H -0.001873 -0.026743 0.001760 0.376301 0.001758 0.000100 9 H -0.000524 -0.032154 0.003067 0.000950 0.384604 -0.028718 10 H -0.000088 0.003947 -0.029965 -0.000557 -0.029972 0.380627 11 H -0.002714 -0.013254 -0.024818 -0.026216 0.003106 0.002137 12 H -0.000028 0.002982 0.384583 0.000948 0.003066 -0.028728 7 8 9 10 11 12 1 H -0.013382 -0.001873 -0.000524 -0.000088 -0.002714 -0.000028 2 C 0.252768 -0.026743 -0.032154 0.003947 -0.013254 0.002982 3 C 0.373070 0.001760 0.003067 -0.029965 -0.024818 0.384583 4 C 0.233415 0.376301 0.000950 -0.000557 -0.026216 0.000948 5 C -0.065435 0.001758 0.384604 -0.029972 0.003106 0.003066 6 C -0.065686 0.000100 -0.028718 0.380627 0.002137 -0.028728 7 C 5.199637 -0.026750 0.002971 0.003943 0.384203 -0.032180 8 H -0.026750 0.496966 0.000003 0.000010 -0.001872 0.000003 9 H 0.002971 0.000003 0.473873 -0.000233 -0.000028 -0.000088 10 H 0.003943 0.000010 -0.000233 0.478603 -0.000088 -0.000232 11 H 0.384203 -0.001872 -0.000028 -0.000088 0.487224 -0.000522 12 H -0.032180 0.000003 -0.000088 -0.000232 -0.000522 0.473982 Mulliken atomic charges: 1 1 H 0.192833 2 C -0.246434 3 C -0.158002 4 C -0.147462 5 C -0.158116 6 C -0.195919 7 C -0.246575 8 H 0.180338 9 H 0.196278 10 H 0.194005 11 H 0.192842 12 H 0.196214 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.053602 3 C 0.038212 4 C 0.032876 5 C 0.038162 6 C -0.001914 7 C -0.053733 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): = 432.3502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2492 Y= 0.1014 Z= -0.4941 Tot= 0.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5279 YY= -33.2535 ZZ= -38.0616 XY= 0.4066 XZ= -1.1059 YZ= -1.0440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0864 YY= 1.3608 ZZ= -3.4472 XY= 0.4066 XZ= -1.1059 YZ= -1.0440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3399 YYY= -2.2034 ZZZ= 2.1099 XYY= 0.7511 XXY= 2.4903 XXZ= 1.7483 XZZ= 2.8913 YZZ= 1.7230 YYZ= 0.5036 XYZ= 1.8632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.3481 YYYY= -223.4605 ZZZZ= -80.4642 XXXY= -15.4596 XXXZ= -10.6046 YYYX= -22.1845 YYYZ= -4.2530 ZZZX= -9.5718 ZZZY= 0.2254 XXYY= -77.7010 XXZZ= -61.1412 YYZZ= -52.7613 XXYZ= 1.9588 YYXZ= -3.2056 ZZXY= -6.7151 N-N= 2.067705498558D+02 E-N=-1.901097032734D+03 KE= 4.609391642646D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 16.00520 2 O 0.00000 16.00879 3 O 0.00000 16.00320 4 O 0.00000 16.01504 5 O 0.00000 16.00512 6 O 0.00000 16.00080 7 O 0.00000 1.40423 8 O 0.00000 1.50032 9 O 0.00000 1.48090 10 O 0.00000 1.35585 11 O 0.00000 1.34194 12 O 0.00000 1.21751 13 O 0.00000 0.95239 14 O 0.00000 1.10780 15 O 0.00000 1.31250 16 O 0.00000 1.29948 17 O 0.00000 1.26708 18 O 0.00000 1.31382 19 O 0.00000 1.31068 20 O 0.00000 1.28354 21 O 0.00000 2.86133 22 V 0.00000 1.01315 23 V 0.00000 1.82895 24 V 0.00000 1.27232 25 V 0.00000 0.80248 26 V 0.00000 1.07133 27 V 0.00000 2.46897 28 V 0.00000 1.09079 29 V 0.00000 1.31566 30 V 0.00000 2.78046 31 V 0.00000 1.14374 32 V 0.00000 0.95990 33 V 0.00000 1.18445 34 V 0.00000 0.81577 35 V 0.00000 1.23763 36 V 0.00000 2.09068 37 V 0.00000 1.99355 38 V 0.00000 1.58581 39 V 0.00000 2.52481 40 V 0.00000 2.82144 41 V 0.00000 1.68918 42 V 0.00000 2.29351 43 V 0.00000 1.88204 44 V 0.00000 2.23315 45 V 0.00000 2.54449 46 V 0.00000 2.32487 47 V 0.00000 1.33050 48 V 0.00000 2.55183 49 V 0.00000 2.22545 50 V 0.00000 2.25811 51 V 0.00000 2.47811 52 V 0.00000 2.68214 53 V 0.00000 1.68392 54 V 0.00000 2.38615 55 V 0.00000 2.35017 56 V 0.00000 2.37447 57 V 0.00000 2.84095 58 V 0.00000 2.24271 59 V 0.00000 2.55042 60 V 0.00000 2.04219 61 V 0.00000 2.36356 62 V 0.00000 2.61011 63 V 0.00000 1.33605 64 V 0.00000 2.42148 65 V 0.00000 0.85935 66 V 0.00000 1.93484 67 V 0.00000 3.31915 68 V 0.00000 10.16137 69 V 0.00000 10.31340 70 V 0.00000 3.19262 71 V 0.00000 3.18141 72 V 0.00000 2.83077 73 V 0.00000 10.17132 74 V 0.00000 2.84909 75 V 0.00000 3.30587 76 V 0.00000 2.91478 77 V 0.00000 2.65083 78 V 0.00000 3.72851 79 V 0.00000 10.46585 80 V 0.00000 4.51568 81 V 0.00000 3.68826 82 V 0.00000 3.60865 83 V 0.00000 3.39419 84 V 0.00000 3.98844 85 V 0.00000 3.51970 86 V 0.00000 4.36579 87 V 0.00000 3.80153 88 V 0.00000 3.80506 89 V 0.00000 4.28917 90 V 0.00000 4.32295 91 V 0.00000 10.35473 92 V 0.00000 3.36689 93 V 0.00000 3.43734 94 V 0.00000 10.18443 95 V 0.00000 4.36490 96 V 0.00000 4.11269 97 V 0.00000 4.29244 98 V 0.00000 4.77014 99 V 0.00000 3.31294 100 V 0.00000 3.65336 101 V 0.00000 3.21306 102 V 0.00000 2.59196 Total kinetic energy from orbitals= 2.340950338672D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 09:52:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-50-4-1\FOpt\CASSCF\6-31G(d)\C6H6\ALASORO\03-Apr-2009\0\\# p CAS(6,6)/6-31G(d) Opt Guess=read Geom=check Pop=Full Nosymm scfcon=7 \\S0\\0,1\H,0.453948274,1.7478016141,-1.1494192142\C,0.2139096874,1.00 65399732,-0.4049856346\C,-0.0659909441,-1.364380348,-0.0078558096\C,1. 1661501427,0.7423523701,0.6929165758\C,-1.216019022,0.6205798776,-0.17 78925008\C,-1.3144685668,-0.7487059244,0.0629866661\C,0.9993737304,-0. 3487433932,-0.288752964\H,2.0686108818,1.2832730402,0.9043386453\H,-2. 0258037705,1.3232339743,-0.1563603621\H,-2.2284776777,-1.2572510998,0. 3079444542\H,1.8152395288,-0.6006806856,-0.9461501169\H,0.133527736,-2 .4040193984,0.1632302608\\Version=EM64L-G03RevE.01\HF=-230.592122\RMSD =0.000e+00\RMSF=6.721e-05\Thermal=0.\Dipole=0.0980556,0.0399071,-0.194 412\PG=C01 [X(C6H6)]\\@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 5 minutes 58.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 3 09:52:43 2009.