Entering Gaussian System, Link 0=/home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/gdv.bin Initial command: /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1.exe /tmp/pbs.2169208.cx1/Gau-9045.inp -scrdir=/tmp/pbs.2169208.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1.exe PID= 9046. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2007, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 Development Version, Revision G.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, G. Scalmani, B. Mennucci, V. Barone, G. A. Petersson, M. Caricato, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, X. Li, H. P. Hratchian, J. E. Peralta, A. F. Izmaylov, K. N. Kudin, J. J. Heyd, E. Brothers, V. N. Staroverov, G. Zheng, R. Kobayashi, J. Normand, J. L. Sonnenberg, F. Ogliaro, M. Bearpark, P. V. Parandekar, G. A. Ferguson, N. J. Mayhall, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. C. Burant, J. M. Millam, M. Klene, J. E. Knox, 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, W. Chen, M. W. Wong, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2007. ****************************************** Gaussian DV: EM64L-GDVRevG.01 16-Sep-2007 21-Nov-2008 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %chk=/export3/work/pkoelle/CHD/CHD_CAS_CI_min_P22.chk %mem=1600mb %subst l103 /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103 %subst l115 /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l115 %subst l510 /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510 %subst l716 /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716 %subst l1003 /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003 -------------------------------------- #P CAS(6,6,nroot=2)/6-31G* opt=conical -------------------------------------- 1/9=11,11=1,18=20,19=9,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/17=6,18=6/1,5; 5/5=2,17=31000200,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=600005,28=2,31=1/3; 6/7=2,8=2,9=2,10=2/1; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=600005,28=2,31=1/3; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Nov 21 20:14:33 2008, MaxMem= 209715200 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l101.exe) --- P17 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 c 1.19334 0.42344 0.98186 c 1.053 -0.56873 2.01027 c 0.15883 0.1699 2.84147 c -0.82735 1.1022 2.44703 c -0.7187 1.65397 1.15002 c 0.22702 0.55669 -0.01516 h 0.42148 1.20604 -0.85074 h -0.39815 -0.30022 -0.19605 h 2.00198 1.14783 1.00039 h 1.96893 -0.7744 2.54281 h 0.31487 0.01053 3.90073 h -1.8216 0.92486 2.81709 h -0.11952 2.54247 1.02665 h -1.64233 1.76728 0.58795 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= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 IAtWgt= 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Nov 21 20:14:36 2008, MaxMem= 209715200 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4359 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,9) 1.0858 estimate D2E/DX2 ! ! R4 R(2,3) 1.4269 estimate D2E/DX2 ! ! R5 R(2,10) 1.0793 estimate D2E/DX2 ! ! R6 R(3,4) 1.4133 estimate D2E/DX2 ! ! R7 R(3,11) 1.0825 estimate D2E/DX2 ! ! R8 R(4,5) 1.4137 estimate D2E/DX2 ! ! R9 R(4,12) 1.0756 estimate D2E/DX2 ! ! R10 R(5,13) 1.0787 estimate D2E/DX2 ! ! R11 R(5,14) 1.0871 estimate D2E/DX2 ! ! R12 R(6,7) 1.076 estimate D2E/DX2 ! ! R13 R(6,8) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6809 estimate D2E/DX2 ! ! A2 A(2,1,9) 121.4367 estimate D2E/DX2 ! ! A3 A(6,1,9) 117.6713 estimate D2E/DX2 ! ! A4 A(1,2,3) 96.9371 estimate D2E/DX2 ! ! A5 A(1,2,10) 113.712 estimate D2E/DX2 ! ! A6 A(3,2,10) 110.0611 estimate D2E/DX2 ! ! A7 A(2,3,4) 128.038 estimate D2E/DX2 ! ! A8 A(2,3,11) 113.7961 estimate D2E/DX2 ! ! A9 A(4,3,11) 118.0875 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.3812 estimate D2E/DX2 ! ! A11 A(3,4,12) 116.1188 estimate D2E/DX2 ! ! A12 A(5,4,12) 116.8112 estimate D2E/DX2 ! ! A13 A(4,5,13) 117.9754 estimate D2E/DX2 ! ! A14 A(4,5,14) 116.7269 estimate D2E/DX2 ! ! A15 A(13,5,14) 109.0828 estimate D2E/DX2 ! ! A16 A(1,6,7) 119.1802 estimate D2E/DX2 ! ! A17 A(1,6,8) 116.5249 estimate D2E/DX2 ! ! A18 A(7,6,8) 117.0688 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -81.3207 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 163.1576 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 93.2768 estimate D2E/DX2 ! ! D4 D(9,1,2,10) -22.2449 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -171.2443 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -21.7875 estimate D2E/DX2 ! ! D7 D(9,1,6,7) 13.9599 estimate D2E/DX2 ! ! D8 D(9,1,6,8) 163.4168 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 32.1496 estimate D2E/DX2 ! ! D10 D(1,2,3,11) -144.5342 estimate D2E/DX2 ! ! D11 D(10,2,3,4) 150.5548 estimate D2E/DX2 ! ! D12 D(10,2,3,11) -26.129 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -18.3078 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 126.7445 estimate D2E/DX2 ! ! D15 D(11,3,4,5) 158.2527 estimate D2E/DX2 ! ! D16 D(11,3,4,12) -56.695 estimate D2E/DX2 ! ! D17 D(3,4,5,13) -87.9485 estimate D2E/DX2 ! ! D18 D(3,4,5,14) 139.0568 estimate D2E/DX2 ! ! D19 D(12,4,5,13) 127.2412 estimate D2E/DX2 ! ! D20 D(12,4,5,14) -5.7535 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 20:14:38 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193338 0.423440 0.981864 2 6 0 1.053003 -0.568730 2.010266 3 6 0 0.158830 0.169895 2.841472 4 6 0 -0.827355 1.102204 2.447034 5 6 0 -0.718703 1.653973 1.150024 6 6 0 0.227023 0.556695 -0.015155 7 1 0 0.421483 1.206043 -0.850743 8 1 0 -0.398154 -0.300218 -0.196047 9 1 0 2.001975 1.147832 1.000394 10 1 0 1.968926 -0.774397 2.542809 11 1 0 0.314875 0.010526 3.900731 12 1 0 -1.821601 0.924862 2.817094 13 1 0 -0.119517 2.542468 1.026654 14 1 0 -1.642329 1.767285 0.587952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435864 0.000000 3 C 2.143043 1.426891 0.000000 4 C 2.586628 2.553141 1.413273 0.000000 5 C 2.279998 2.969741 2.415273 1.413679 0.000000 6 C 1.394836 2.459909 2.883502 2.733435 1.859048 7 H 2.136978 3.425494 3.843831 3.527848 2.346003 8 H 2.108080 2.654387 3.123741 3.022727 2.394477 9 H 1.085809 2.206123 2.782645 3.178043 2.771400 10 H 2.114923 1.079266 2.063332 3.368974 3.880744 11 H 3.076033 2.110504 1.082487 2.147017 3.366836 12 H 3.565017 3.338433 2.119593 1.075602 2.127700 13 H 2.493166 3.467254 3.000024 2.143099 1.078734 14 H 3.162609 3.839890 3.297602 2.136048 1.087129 6 7 8 9 10 6 C 0.000000 7 H 1.075953 0.000000 8 H 1.076042 1.835552 0.000000 9 H 2.128671 2.434759 3.047776 0.000000 10 H 3.368859 4.222904 3.650924 2.464772 0.000000 11 H 3.954767 4.900727 4.169959 3.542842 2.279461 12 H 3.514831 4.308539 3.550499 4.239086 4.163028 13 H 2.269086 2.367135 3.107007 2.538982 4.202608 14 H 2.307324 2.577626 2.537162 3.719514 4.829366 11 12 13 14 11 H 0.000000 12 H 2.564139 0.000000 13 H 3.854834 2.952865 0.000000 14 H 4.229817 2.389746 1.764178 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034086 -1.127883 0.343365 2 6 0 -1.241716 -0.883121 -0.268293 3 6 0 -1.277427 0.524155 -0.035235 4 6 0 -0.191257 1.427231 0.009813 5 6 0 1.099387 0.882874 0.200604 6 6 0 1.216625 -0.887007 -0.356026 7 1 0 2.151602 -1.209698 0.067487 8 1 0 1.145136 -0.870404 -1.429563 9 1 0 0.115485 -1.421084 1.385665 10 1 0 -2.065060 -1.363244 0.238068 11 1 0 -2.267296 0.906453 0.178744 12 1 0 -0.264756 2.288586 -0.630175 13 1 0 1.442357 0.736688 1.212863 14 1 0 1.904342 1.315205 -0.388453 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2585912 4.9348039 2.8421570 Leave Link 202 at Fri Nov 21 20:14:40 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.3852668763 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 20:14:42 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.293D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 20:14:44 2008, MaxMem= 209715200 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 20:14:46 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.132913610522 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Nov 21 20:14:50 2008, MaxMem= 209715200 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 20:14:53 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.024512 CU -0.275884 UV -0.090132 TOTAL -231.758606 ITN= 1 MaxIt= 64 E= -231.3680781078 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.5767708791 DE=-2.09D-01 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.6541378396 DE=-7.74D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.6770159554 DE=-2.29D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.6842781386 DE=-7.26D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.6863767490 DE=-2.10D-03 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.6867362520 DE=-3.60D-04 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.6868327572 DE=-9.65D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.6868684587 DE=-3.57D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.6868865055 DE=-1.80D-05 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.6868925804 DE=-6.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.6868939730 DE=-1.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.6868937665 DE= 2.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.6868931306 DE= 6.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.6868925961 DE= 5.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.6868921641 DE= 4.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.6868918676 DE= 2.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.6868916584 DE= 2.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.6868915194 DE= 1.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.6868914253 DE= 9.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.6868913631 DE= 6.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -231.6868913217 DE= 4.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -231.6868912944 DE= 2.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -231.6868912764 DE= 1.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -231.6868912644 DE= 1.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -231.6868912565 DE= 7.90D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.6869431765 ( 2) 0.7886408 ( 1) 0.4391799 ( 13) 0.2183153 ( 48)-0.1394942 ( 14)-0.1335102 ( 6) 0.1251464 ( 7)-0.1171169 ( 36)-0.1043308 ( 120)-0.0953101 ( 11)-0.0799948 ( 20) 0.0663404 ( 42) 0.0655056 ( 17)-0.0642596 ( 22)-0.0562286 ( 9)-0.0536063 ( 101)-0.0460709 ( 3) 0.0414858 ( 23) 0.0411874 ( 4)-0.0406519 ( 5)-0.0318572 ( 85) 0.0306875 ( 160)-0.0273145 ( 66) 0.0272282 ( 37)-0.0267055 ( 12)-0.0265111 ( 59) 0.0253116 ( 15) 0.0250195 ( 58)-0.0249118 ( 29)-0.0248752 ( 72)-0.0246081 ( 28) 0.0230305 ( 47) 0.0216005 ( 52)-0.0215113 ( 142) 0.0210151 ( 67) 0.0201338 ( 75) 0.0199695 ( 26) 0.0190754 ( 8) 0.0187379 ( 74)-0.0179206 ( 174) 0.0177160 ( 151) 0.0161981 ( 92) 0.0159393 ( 162) 0.0153198 ( 149)-0.0147590 ( 31)-0.0146634 ( 19) 0.0145786 ( 57)-0.0145457 ( 41)-0.0144638 ( 32)-0.0144524 ( 82) 0.0140640 ( ( 2) EIGENVALUE -231.6868912513 ( 1) 0.7932234 ( 2)-0.4430251 ( 14)-0.2019792 ( 13)-0.1801542 ( 11)-0.1208100 ( 7)-0.0962105 ( 101)-0.0828982 ( 4)-0.0796839 ( 48) 0.0731672 ( 5) 0.0704318 ( 9)-0.0621788 ( 73)-0.0592557 ( 120) 0.0563685 ( 23) 0.0546361 ( 29)-0.0510571 ( 3) 0.0506086 ( 62) 0.0485789 ( 6)-0.0473401 ( 31)-0.0455508 ( 20) 0.0451470 ( 38)-0.0422242 ( 26) 0.0417603 ( 37)-0.0375230 ( 30) 0.0345264 ( 28) 0.0338502 ( 67) 0.0309244 ( 36) 0.0304566 ( 40)-0.0278097 ( 8) 0.0266723 ( 32) 0.0266304 ( 162) 0.0255019 ( 34) 0.0252292 ( 17) 0.0248925 ( 160) 0.0243517 ( 33)-0.0242810 ( 10)-0.0237227 ( 12) 0.0236840 ( 82)-0.0233897 ( 52)-0.0227565 ( 47) 0.0217601 ( 59) 0.0213045 ( 15)-0.0205784 ( 55) 0.0199147 ( 19) 0.0185123 ( 21)-0.0178612 ( 80)-0.0178440 ( 93) 0.0174034 ( 63) 0.0173172 ( 51)-0.0170036 ( 158) 0.0161540 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.194654D+01 2 0.475876D-02 0.188519D+01 3 0.291584D-01 0.890442D-01 0.161343D+01 4 0.823650D-02 0.138520D+00 -0.108542D+01 0.330719D+00 5 -0.678374D-01 0.451583D-01 0.221953D+00 -0.205941D-01 0.175192D+00 6 0.301947D-02 0.743269D-01 -0.176568D-01 0.227435D-01 -0.421032D-03 6 6 0.489292D-01 Density Matrix for State 1 1 2 3 4 5 1 0.194485D+01 2 -0.475874D-02 0.184965D+01 3 -0.291582D-01 -0.890444D-01 0.117494D+01 4 -0.823703D-02 -0.138520D+00 0.108542D+01 0.807009D+00 5 0.678371D-01 -0.451581D-01 -0.221953D+00 0.205943D-01 0.170562D+00 6 -0.301950D-02 -0.743268D-01 0.176574D-01 -0.227432D-01 0.420977D-03 6 6 0.529879D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.194570D+01 2 0.104170D-07 0.186742D+01 3 0.106182D-06 -0.767037D-07 0.139419D+01 4 -0.262941D-06 0.532990D-07 -0.693161D-07 0.568864D+00 5 -0.143299D-06 0.111013D-06 0.589562D-09 0.143665D-06 0.172877D+00 6 -0.142140D-07 0.372437D-07 0.287697D-06 0.129276D-06 -0.277847D-07 6 6 0.509586D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 21 20:21:44 2008, MaxMem= 209715200 cpu: 805.4 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 20:21:46 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 20:21:49 2008, MaxMem= 209715200 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0000519 Angle of DC (L=0.0780) and GD (L=0.2615) is 111.05 degs Angle of GriVec(L=0.2187) and GrOthr(L=0.1901) is 79.19 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling 0.0246741027 -0.4875531101 0.0824304434 0.0608794142 0.2288984636 0.4176571666 -0.3350201553 0.0750334097 -0.1582832901 -0.0631839478 -0.0448197668 -0.0990203029 0.3442064243 -0.2000468033 -0.1387149484 0.0973373645 0.3602582142 0.0122675727 0.0033672105 -0.0375197692 -0.0229931299 0.0194661390 -0.0177962804 -0.0187507805 -0.0381324100 -0.0487203142 -0.0292148324 -0.0317934701 -0.0478522760 -0.0891570026 -0.0156939204 0.0633468936 -0.0869216875 -0.0220441783 0.0551062464 0.0810192592 -0.0262339092 0.0399844039 0.0257410330 -0.0178286641 0.0616806884 0.0239404993 Unit Gradient Difference 0.3775940233 -0.1924110668 -0.0158725027 -0.1337757219 0.4101237097 -0.0089997688 -0.2996007662 -0.4354223514 0.1228159118 0.3194374828 0.0944001463 -0.0275256545 -0.1042730829 0.2856345295 0.0760032325 -0.1614070068 -0.2370653942 0.0434992538 0.0089773930 0.0244334201 0.0002600290 0.0044966937 0.0176721215 -0.0092242993 -0.0135449311 0.1120943377 0.0137543447 -0.0293597584 -0.0137544494 -0.1122598737 0.0050367556 0.0092116319 0.0184024209 0.0182326973 -0.0518314676 -0.0804747672 0.0020143668 -0.0685068286 -0.0302713774 0.0061718547 0.0454216613 0.0098930510 Gradient of iOther State -0.0388567237 0.1102853875 -0.0033533581 0.0049640931 -0.0714892628 -0.0548770257 0.0810889861 0.0286133141 -0.0010110510 -0.0101948005 -0.0074732158 0.0251376798 -0.0612599454 -0.0178762470 0.0070811922 0.0107300872 -0.0169167447 -0.0103445633 -0.0016331590 -0.0006845079 0.0031049510 -0.0048878408 0.0005729804 0.0011542069 0.0064998941 -0.0096136017 0.0052042463 0.0090666850 0.0079241569 0.0237205618 -0.0009603286 -0.0090344142 0.0100977092 0.0027475340 -0.0031003583 0.0001956368 0.0016501717 0.0052160712 0.0016299067 0.0010453469 -0.0164235578 -0.0077400926 Gradient of iVec State. 0.0598701653 0.0599770011 -0.0075034313 -0.0300133166 0.0357429375 -0.0572301328 0.0027544528 -0.0852335465 0.0311007732 0.0733263014 0.0172089353 0.0179407379 -0.0885235048 0.0568066313 0.0269532299 -0.0314718828 -0.0789005882 0.0010288848 0.0007140976 0.0057039289 0.0031729390 -0.0037121215 0.0051935874 -0.0012576066 0.0029583949 0.0196949269 0.0088004993 0.0013901927 0.0043278764 -0.0056312484 0.0003565970 -0.0066259127 0.0149092625 0.0075147108 -0.0166523725 -0.0208455421 0.0021768542 -0.0126959338 -0.0062849402 0.0026590589 -0.0045474713 -0.0051534253 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.2187) and UGrDif(L=1.0000) is 45.56 degs Angle of Force (L=0.2187) and DerCp (L=1.0000) is 133.15 degs Projected Gradient of iVec State. 0.0057362659 0.0165158334 0.0072570066 -0.0004207767 0.0071748005 0.0066201520 -0.0014762508 -0.0073298534 -0.0113828025 0.0149568928 -0.0039514858 0.0073448076 -0.0210696749 -0.0168577946 -0.0054344909 0.0078053849 0.0112899839 -0.0037976210 -0.0001570380 -0.0036499033 -0.0003061339 -0.0014890492 -0.0001746347 -0.0026496940 -0.0006710861 -0.0047586088 0.0023242869 0.0011307496 -0.0007233911 -0.0017756901 -0.0027621851 0.0014386842 -0.0009103945 0.0014252530 -0.0004722758 0.0035969777 -0.0020556244 0.0037759348 0.0022010818 -0.0009528611 -0.0022772893 -0.0030874857 Projected Ivec Gradient: RMS= 0.00692 MAX= 0.02107 Scale Factor used = 0.000 Gradient Used 0.0057754792 0.0164958514 0.0072553583 -0.0004346693 0.0072173920 0.0066192174 -0.0015073645 -0.0073750722 -0.0113700480 0.0149900665 -0.0039416823 0.0073419490 -0.0210805037 -0.0168281313 -0.0054265979 0.0077886227 0.0112653646 -0.0037931035 -0.0001561057 -0.0036473658 -0.0003061069 -0.0014885822 -0.0001727994 -0.0026506519 -0.0006724927 -0.0047469678 0.0023257153 0.0011277006 -0.0007248195 -0.0017873484 -0.0027616620 0.0014396409 -0.0009084834 0.0014271464 -0.0004776586 0.0035886203 -0.0020554152 0.0037688204 0.0021979381 -0.0009522202 -0.0022725723 -0.0030864583 Leave Link 1003 at Fri Nov 21 20:22:55 2008, MaxMem= 209715200 cpu: 124.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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 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 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 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 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205039 0.434003 -0.073762 -0.035505 -0.063038 0.333736 2 C 0.434003 5.236699 0.364139 -0.060663 -0.009626 -0.058305 3 C -0.073762 0.364139 5.145823 0.542373 -0.071956 -0.009583 4 C -0.035505 -0.060663 0.542373 5.225054 0.328026 -0.046049 5 C -0.063038 -0.009626 -0.071956 0.328026 5.211450 0.242898 6 C 0.333736 -0.058305 -0.009583 -0.046049 0.242898 5.227093 7 H -0.039358 0.002734 -0.000422 0.002172 -0.018045 0.399551 8 H -0.046208 -0.001980 0.001054 0.001195 -0.017526 0.406991 9 H 0.385902 -0.037733 0.006006 0.002147 0.004279 -0.044755 10 H -0.053131 0.400407 -0.060392 0.004806 -0.000410 0.004735 11 H 0.009268 -0.046628 0.383169 -0.044063 0.005101 0.000050 12 H 0.001737 0.002624 -0.037849 0.400679 -0.044394 0.001896 13 H -0.003801 0.002312 -0.005881 -0.041576 0.398107 -0.039300 14 H 0.005559 -0.000186 0.004457 -0.035953 0.384068 -0.023276 7 8 9 10 11 12 1 C -0.039358 -0.046208 0.385902 -0.053131 0.009268 0.001737 2 C 0.002734 -0.001980 -0.037733 0.400407 -0.046628 0.002624 3 C -0.000422 0.001054 0.006006 -0.060392 0.383169 -0.037849 4 C 0.002172 0.001195 0.002147 0.004806 -0.044063 0.400679 5 C -0.018045 -0.017526 0.004279 -0.000410 0.005101 -0.044394 6 C 0.399551 0.406991 -0.044755 0.004735 0.000050 0.001896 7 H 0.486907 -0.020771 -0.003222 -0.000073 0.000010 -0.000043 8 H -0.020771 0.469288 0.002671 0.000051 -0.000069 0.000053 9 H -0.003222 0.002671 0.498471 -0.005675 -0.000508 -0.000031 10 H -0.000073 0.000051 -0.005675 0.564021 -0.004653 -0.000074 11 H 0.000010 -0.000069 -0.000508 -0.004653 0.527632 -0.002006 12 H -0.000043 0.000053 -0.000031 -0.000074 -0.002006 0.495022 13 H -0.000406 0.001980 -0.001704 0.000057 -0.000075 0.002006 14 H -0.001815 -0.002043 -0.000144 0.000007 -0.000157 -0.002628 13 14 1 C -0.003801 0.005559 2 C 0.002312 -0.000186 3 C -0.005881 0.004457 4 C -0.041576 -0.035953 5 C 0.398107 0.384068 6 C -0.039300 -0.023276 7 H -0.000406 -0.001815 8 H 0.001980 -0.002043 9 H -0.001704 -0.000144 10 H 0.000057 0.000007 11 H -0.000075 -0.000157 12 H 0.002006 -0.002628 13 H 0.532982 -0.029886 14 H -0.029886 0.523164 Mulliken atomic charges: 1 1 C -0.060441 2 C -0.227797 3 C -0.187174 4 C -0.242645 5 C -0.348934 6 C -0.395680 7 H 0.192780 8 H 0.205314 9 H 0.194295 10 H 0.150325 11 H 0.172930 12 H 0.183008 13 H 0.185187 14 H 0.178833 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.133854 2 C -0.077472 3 C -0.014244 4 C -0.059638 5 C 0.015086 6 C 0.002414 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 493.4516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4382 Y= -0.8768 Z= 0.8987 Tot= 1.9091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7185 YY= -39.0035 ZZ= -37.7065 XY= -0.3951 XZ= -0.9984 YZ= -2.8387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7576 YY= -1.5273 ZZ= -0.2303 XY= -0.3951 XZ= -0.9984 YZ= -2.8387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4753 YYY= -0.5416 ZZZ= 1.7240 XYY= 2.6132 XXY= -0.1416 XXZ= 2.8933 XZZ= 4.1538 YZZ= -1.4902 YYZ= -1.2067 XYZ= 0.9586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.5734 YYYY= -299.6688 ZZZZ= -73.7871 XXXY= -4.4266 XXXZ= -4.7084 YYYX= 0.1574 YYYZ= -13.1729 ZZZX= -2.3357 ZZZY= -4.1198 XXYY= -100.4258 XXZZ= -67.7110 YYZZ= -61.9410 XXYZ= -3.5773 YYXZ= -1.1952 ZZXY= -0.9027 N-N= 2.203852668763D+02 E-N=-1.960235426607D+03 KE= 4.638327363208D+02 Leave Link 601 at Fri Nov 21 20:22:59 2008, MaxMem= 209715200 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009761317 -0.015161333 -0.005741094 2 6 0.001295784 -0.007854162 -0.005720735 3 6 0.000785717 0.012531036 0.005319550 4 6 -0.002531035 -0.011341143 0.012614100 5 6 -0.015927152 0.021323496 -0.006975383 6 6 0.013059377 -0.005467407 0.001232416 7 1 -0.002572453 0.001805156 0.001882882 8 1 0.000970436 0.002840967 -0.000508777 9 1 -0.005108801 0.000473962 0.001438892 10 1 0.000876972 0.001128769 0.001717116 11 1 0.000732381 0.001454424 -0.002805878 12 1 -0.002027342 -0.003269148 0.000587923 13 1 0.000843745 -0.002240899 -0.004186423 14 1 -0.000158946 0.003776281 0.001145412 ------------------------------------------------------------------- Cartesian Forces: Max 0.021323496 RMS 0.006924548 Leave Link 716 at Fri Nov 21 20:23:01 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059676088 RMS 0.015677651 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01614 0.01733 0.01832 0.01893 0.01908 Eigenvalues --- 0.01913 0.02157 0.02748 0.03180 0.04071 Eigenvalues --- 0.05830 0.10492 0.14466 0.15961 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22005 Eigenvalues --- 0.22010 0.22456 0.23430 0.35146 0.35301 Eigenvalues --- 0.35696 0.36083 0.36148 0.36477 0.36488 Eigenvalues --- 0.36531 0.40158 0.41439 0.43427 0.43490 Eigenvalues --- 0.464871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 56.36 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.18086685 RMS(Int)= 0.00501583 Iteration 2 RMS(Cart)= 0.01373073 RMS(Int)= 0.00030306 Iteration 3 RMS(Cart)= 0.00007086 RMS(Int)= 0.00030131 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71339 -0.00793 0.00000 -0.00505 -0.00505 2.70834 R2 2.63586 -0.00988 0.00000 -0.00544 -0.00544 2.63042 R3 2.05188 -0.00346 0.00000 -0.00251 -0.00251 2.04937 R4 2.69643 0.02629 0.00000 0.01624 0.01624 2.71267 R5 2.03952 0.00138 0.00000 0.00098 0.00098 2.04049 R6 2.67070 0.01837 0.00000 0.01081 0.01081 2.68151 R7 2.04560 -0.00285 0.00000 -0.00205 -0.00205 2.04356 R8 2.67147 0.01694 0.00000 0.00999 0.00999 2.68145 R9 2.03259 0.00262 0.00000 0.00183 0.00183 2.03443 R10 2.03851 -0.00090 0.00000 -0.00064 -0.00064 2.03788 R11 2.05438 -0.00006 0.00000 -0.00005 -0.00005 2.05433 R12 2.03326 -0.00084 0.00000 -0.00059 -0.00059 2.03267 R13 2.03342 -0.00274 0.00000 -0.00192 -0.00192 2.03150 A1 2.10628 0.00759 0.00000 0.00868 0.00867 2.11495 A2 2.11947 -0.00320 0.00000 -0.00368 -0.00369 2.11578 A3 2.05375 -0.00442 0.00000 -0.00565 -0.00566 2.04810 A4 1.69187 0.04167 0.00000 0.04249 0.04267 1.73454 A5 1.98465 -0.01480 0.00000 -0.02483 -0.02457 1.96008 A6 1.92093 -0.01587 0.00000 -0.02520 -0.02495 1.89598 A7 2.23468 0.05968 0.00000 0.07025 0.06934 2.30402 A8 1.98612 -0.02997 0.00000 -0.03366 -0.03458 1.95154 A9 2.06102 -0.02936 0.00000 -0.03268 -0.03360 2.02742 A10 2.04869 0.04676 0.00000 0.05880 0.05809 2.10678 A11 2.02665 -0.02003 0.00000 -0.01318 -0.01399 2.01267 A12 2.03874 -0.01786 0.00000 -0.00948 -0.01024 2.02850 A13 2.05906 0.00582 0.00000 0.00995 0.00994 2.06900 A14 2.03727 -0.00116 0.00000 -0.00121 -0.00122 2.03605 A15 1.90385 -0.00297 0.00000 -0.00388 -0.00389 1.89997 A16 2.08009 0.00139 0.00000 0.00567 0.00554 2.08563 A17 2.03374 0.00171 0.00000 0.00621 0.00608 2.03982 A18 2.04324 -0.00114 0.00000 0.00219 0.00204 2.04527 D1 -1.41931 -0.00418 0.00000 -0.06944 -0.06952 -1.48883 D2 2.84764 -0.00361 0.00000 -0.05517 -0.05508 2.79256 D3 1.62799 -0.00479 0.00000 -0.07802 -0.07811 1.54988 D4 -0.38825 -0.00422 0.00000 -0.06375 -0.06367 -0.45192 D5 -2.98878 -0.00352 0.00000 -0.03600 -0.03603 -3.02480 D6 -0.38026 -0.00005 0.00000 -0.00806 -0.00803 -0.38829 D7 0.24365 -0.00297 0.00000 -0.02779 -0.02782 0.21582 D8 2.85216 0.00050 0.00000 0.00014 0.00017 2.85233 D9 0.56112 0.00949 0.00000 0.13160 0.13174 0.69285 D10 -2.52260 0.00358 0.00000 0.05058 0.05061 -2.47199 D11 2.62768 0.00769 0.00000 0.11586 0.11582 2.74350 D12 -0.45604 0.00177 0.00000 0.03483 0.03469 -0.42134 D13 -0.31953 -0.00821 0.00000 -0.08620 -0.08620 -0.40573 D14 2.21211 -0.00062 0.00000 -0.03199 -0.03187 2.18024 D15 2.76203 -0.00192 0.00000 -0.00200 -0.00212 2.75991 D16 -0.98952 0.00567 0.00000 0.05221 0.05221 -0.93731 D17 -1.53499 0.00687 0.00000 0.06903 0.06917 -1.46582 D18 2.42700 0.00624 0.00000 0.06506 0.06519 2.49219 D19 2.22078 -0.00023 0.00000 0.01552 0.01539 2.23617 D20 -0.10042 -0.00086 0.00000 0.01155 0.01142 -0.08900 Item Value Threshold Converged? Maximum Force 0.059676 0.000450 NO RMS Force 0.015678 0.000300 NO Maximum Displacement 0.497483 0.001800 NO RMS Displacement 0.190164 0.001200 NO Predicted change in Energy=-1.623491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 20:23:03 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276032 0.344801 0.936187 2 6 0 1.020333 -0.587144 1.994549 3 6 0 0.164220 0.220831 2.816050 4 6 0 -0.873129 1.134556 2.495796 5 6 0 -0.920132 1.760530 1.223237 6 6 0 0.400831 0.472490 -0.138645 7 1 0 0.670870 1.099400 -0.969950 8 1 0 -0.243129 -0.363727 -0.342933 9 1 0 2.105497 1.041453 0.988722 10 1 0 1.911917 -0.825329 2.555155 11 1 0 0.357325 0.068682 3.869138 12 1 0 -1.822184 0.936034 2.963653 13 1 0 -0.331072 2.649733 1.064282 14 1 0 -1.905586 1.909564 0.789107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433190 0.000000 3 C 2.187551 1.435485 0.000000 4 C 2.770376 2.607814 1.418995 0.000000 5 C 2.628654 3.141958 2.466484 1.418964 0.000000 6 C 1.391957 2.461123 2.974817 3.000264 2.293189 7 H 2.137522 3.428529 3.919486 3.794280 2.788988 8 H 2.108556 2.666473 3.238335 3.271106 2.724645 9 H 1.084480 2.200363 2.789463 3.339483 3.118734 10 H 2.096333 1.079783 2.053524 3.406046 4.059701 11 H 3.085849 2.093745 1.081404 2.129829 3.390434 12 H 3.749549 3.367364 2.116389 1.076572 2.126626 13 H 2.812810 3.628920 3.035386 2.153792 1.078397 14 H 3.548634 4.030836 3.353268 2.139951 1.087105 6 7 8 9 10 6 C 0.000000 7 H 1.075642 0.000000 8 H 1.075024 1.835561 0.000000 9 H 2.121452 2.428561 3.043662 0.000000 10 H 3.350264 4.203706 3.640908 2.444598 0.000000 11 H 4.028310 4.957566 4.276572 3.507019 2.223187 12 H 3.844597 4.659961 3.887969 4.397515 4.148829 13 H 2.592895 2.746911 3.327000 2.920469 4.396561 14 H 2.871492 3.223162 3.035314 4.108801 5.017159 11 12 13 14 11 H 0.000000 12 H 2.514451 0.000000 13 H 3.873361 2.961045 0.000000 14 H 4.242192 2.383980 1.761439 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233027 -0.056301 0.352869 2 6 0 -0.936431 1.192994 -0.283782 3 6 0 0.470739 1.266942 -0.009881 4 6 0 1.492074 0.281850 -0.013825 5 6 0 1.175755 -1.090627 0.158538 6 6 0 -1.061000 -1.264761 -0.316142 7 1 0 -1.392588 -2.177783 0.145859 8 1 0 -1.061327 -1.229699 -1.390594 9 1 0 -1.508571 -0.101814 1.400772 10 1 0 -1.426087 2.025452 0.199108 11 1 0 0.782790 2.276386 0.220512 12 1 0 2.339317 0.499615 -0.641331 13 1 0 1.059990 -1.470814 1.161034 14 1 0 1.757812 -1.801932 -0.422023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9529639 4.3571220 2.5495338 Leave Link 202 at Fri Nov 21 20:23:05 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 213.1488774313 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 20:23:08 2008, MaxMem= 209715200 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.795D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 20:23:10 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 20:23:12 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.115661015655 Leave Link 401 at Fri Nov 21 20:23:15 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 20:23:18 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.486145 CU -1.365728 UV -0.450030 TOTAL -229.069082 WARNING! : large rotation I J = 25 23 Step scaled by 0.2445537799213723 ITN= 1 MaxIt= 64 E= -226.7671793051 DE=-2.27D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 2.1000336835750271E-002 ITN= 2 MaxIt= 64 E= -227.3275418011 DE=-5.60D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 23 Step scaled by 0.3897847522139623 ITN= 3 MaxIt= 64 E= -227.4063591451 DE=-7.88D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 0.6835031510045681 ITN= 4 MaxIt= 64 E= -228.2139967587 DE=-8.08D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 23 Step scaled by 2.3355532786840225E-002 ITN= 5 MaxIt= 64 E= -228.8634045575 DE=-6.49D-01 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -228.9143745893 DE=-5.10D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 21 Step scaled by 0.5359607431849080 ITN= 7 MaxIt= 64 E= -229.4838403050 DE=-5.69D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 21 Step scaled by 0.6057762615305165 ITN= 8 MaxIt= 64 E= -229.8167808272 DE=-3.33D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 26 23 Step scaled by 0.5283047453463755 ITN= 9 MaxIt= 64 E= -230.1696790778 DE=-3.53D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 25 23 Step scaled by 0.2547093813843134 ITN= 10 MaxIt= 64 E= -230.6127152320 DE=-4.43D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 25 22 Step scaled by 0.3830358748911738 ITN= 11 MaxIt= 64 E= -230.8931693333 DE=-2.80D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 0.4152962794543535 ITN= 12 MaxIt= 64 E= -231.1293963461 DE=-2.36D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 23 Step scaled by 0.7355917086503983 ITN= 13 MaxIt= 64 E= -231.2894493680 DE=-1.60D-01 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.4536447144 DE=-1.64D-01 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.5425434967 DE=-8.89D-02 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.5959966020 DE=-5.35D-02 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.6234337745 DE=-2.74D-02 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.6416903160 DE=-1.83D-02 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.6475901398 DE=-5.90D-03 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.6523464723 DE=-4.76D-03 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.6550945494 DE=-2.75D-03 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -231.6553890914 DE=-2.95D-04 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -231.6567403376 DE=-1.35D-03 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -231.6570430577 DE=-3.03D-04 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -231.6570828030 DE=-3.97D-05 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -231.6570787398 DE= 4.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -231.6570749383 DE= 3.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -231.6570717060 DE= 3.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -231.6570695804 DE= 2.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -231.6570680657 DE= 1.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 31 MaxIt= 64 E= -231.6570670795 DE= 9.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 32 MaxIt= 64 E= -231.6570664219 DE= 6.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 33 MaxIt= 64 E= -231.6570660012 DE= 4.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 34 MaxIt= 64 E= -231.6570657308 DE= 2.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 35 MaxIt= 64 E= -231.6570655609 DE= 1.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 36 MaxIt= 64 E= -231.6570654545 DE= 1.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 37 MaxIt= 64 E= -231.6570653889 DE= 6.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 38 MaxIt= 64 E= -231.6570653488 DE= 4.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 39 MaxIt= 64 E= -231.6570653247 DE= 2.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 40 MaxIt= 64 E= -231.6570653104 DE= 1.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 41 MaxIt= 64 E= -231.6570653022 DE= 8.28D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7166084491 ( 27) 0.6604834 ( 1) 0.6011326 ( 36)-0.2114666 ( 29)-0.1233728 ( 64)-0.1186418 ( 40)-0.0957831 ( 54)-0.0849156 ( 47)-0.0821197 ( 59)-0.0799186 ( 127)-0.0797672 ( 52) 0.0793844 ( 30)-0.0644248 ( 73)-0.0635788 ( 45)-0.0609362 ( 58) 0.0598002 ( 69)-0.0595070 ( 38)-0.0568568 ( 31)-0.0564134 ( 10) 0.0561734 ( 8)-0.0537260 ( 101) 0.0527347 ( 60)-0.0493679 ( 109)-0.0463072 ( 74)-0.0451135 ( 86) 0.0446903 ( 24) 0.0439109 ( 75) 0.0437594 ( 120)-0.0397721 ( 4) 0.0389554 ( 82) 0.0375312 ( 12) 0.0364160 ( 114) 0.0363197 ( 3)-0.0362492 ( 78) 0.0352936 ( 142) 0.0351601 ( 80) 0.0338300 ( 87)-0.0329666 ( 49)-0.0316753 ( 115) 0.0313839 ( 5)-0.0313264 ( 113) 0.0307038 ( 25) 0.0303471 ( 21) 0.0302045 ( 94)-0.0293211 ( 106)-0.0279553 ( 128)-0.0265998 ( 7) 0.0262352 ( 119)-0.0239364 ( 41)-0.0238205 ( 19) 0.0234639 ( ( 2) EIGENVALUE -231.6570652975 ( 1) 0.6394665 ( 27)-0.5821951 ( 29)-0.2026749 ( 40)-0.1315898 ( 64) 0.1306701 ( 101) 0.1167687 ( 36) 0.1064564 ( 62)-0.1044831 ( 38)-0.0974513 ( 47) 0.0968625 ( 2) 0.0893991 ( 69)-0.0886591 ( 78)-0.0877581 ( 54) 0.0863580 ( 42)-0.0855733 ( 73) 0.0793538 ( 21) 0.0752685 ( 127) 0.0729715 ( 15) 0.0724747 ( 52)-0.0625180 ( 120)-0.0558940 ( 10) 0.0526034 ( 31)-0.0519201 ( 45)-0.0506044 ( 119)-0.0463958 ( 109) 0.0427728 ( 60)-0.0427254 ( 75)-0.0426918 ( 128) 0.0390772 ( 19) 0.0378629 ( 131) 0.0371044 ( 82) 0.0357489 ( 137)-0.0343436 ( 134) 0.0323840 ( 80) 0.0308349 ( 107) 0.0307195 ( 12)-0.0290672 ( 102)-0.0290084 ( 18)-0.0286886 ( 144)-0.0274571 ( 58) 0.0273865 ( 139) 0.0273331 ( 8)-0.0272315 ( 87) 0.0270786 ( 122)-0.0268350 ( 133) 0.0260223 ( 43)-0.0251573 ( 55)-0.0248910 ( 16)-0.0241663 ( 146) 0.0240306 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.138648D+01 2 0.214888D-01 0.188033D+01 3 0.866325D-01 -0.587930D-02 0.184765D+01 4 0.105033D+00 0.964762D-01 0.178672D+00 0.201414D+00 5 -0.972622D-01 -0.638310D-01 0.125673D+00 -0.685791D-02 0.106633D+00 6 -0.127702D+01 0.571219D-01 -0.192565D-01 0.482759D-01 -0.777764D-03 6 6 0.577486D+00 Density Matrix for State 1 1 2 3 4 5 1 0.136648D+01 2 -0.214888D-01 0.189620D+01 3 -0.866325D-01 0.587935D-02 0.185579D+01 4 -0.105033D+00 -0.964762D-01 -0.178671D+00 0.153606D+00 5 0.972627D-01 0.638314D-01 -0.125673D+00 0.685784D-02 0.103183D+00 6 0.127702D+01 -0.571217D-01 0.192565D-01 -0.482756D-01 0.777749D-03 6 6 0.624732D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.137648D+01 2 -0.183206D-07 0.188827D+01 3 0.252784D-07 0.257740D-07 0.185172D+01 4 0.619219D-07 0.223321D-09 0.169184D-06 0.177510D+00 5 0.227420D-06 0.190210D-06 -0.868954D-07 -0.381488D-07 0.104908D+00 6 -0.220506D-07 0.744000D-07 0.200223D-07 0.163035D-06 -0.753959D-08 6 6 0.601109D+00 MCSCF converged. Leave Link 510 at Fri Nov 21 20:30:48 2008, MaxMem= 209715200 cpu: 890.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 20:30:50 2008, MaxMem= 209715200 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 20:30:53 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0595432 Angle of DC (L=0.0553) and GD (L=0.3240) is 103.88 degs Angle of GriVec(L=0.1858) and GrOthr(L=0.2083) is 110.47 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.4358300102 -0.2800643777 -0.0643021032 0.0986285583 -0.0843264545 0.4684513083 0.2919724747 0.2442886133 -0.1318149399 -0.1464362400 0.1955179481 -0.1540044666 0.0223310805 -0.3716944489 -0.0731633400 -0.0438527451 0.1325541950 0.0416442172 0.0030986394 -0.0018368054 -0.0115935331 0.0224470131 -0.0214460830 -0.0118811602 -0.0090813930 0.0414802894 -0.0283989455 -0.0637689162 0.0182346774 -0.1122078242 0.0665183505 0.0260699126 -0.1173317437 0.0982163531 0.0490064094 0.1446374642 0.0594307438 0.0321816093 0.0296829459 0.0363260912 0.0200345151 0.0202821208 Unit Gradient Difference -0.0937414119 -0.4129603787 -0.0987352610 0.3616959591 0.1134650224 0.0342093825 -0.3996756938 0.2275551006 0.1183994983 0.1019018519 -0.3409374945 -0.0368117352 0.2968033608 0.2202241005 0.0774421174 -0.2928549409 0.1975212231 0.0758891469 0.0163096116 -0.0072042895 0.0045437020 0.0230261731 -0.0028168741 -0.0093054431 0.0852660127 0.0108120065 0.0114106977 -0.0078347495 0.0213591463 -0.0829459609 0.0086632390 -0.0008096691 0.0059802426 -0.0521644953 -0.0222993063 -0.0895885007 -0.0934802943 -0.0118249537 -0.0282764471 0.0460853776 0.0079163666 0.0177885607 Gradient of iOther State 0.0605733840 0.0957462166 0.0243014401 -0.0772460145 -0.0110771634 -0.0631449780 0.0358307292 -0.0783968636 -0.0037350655 0.0068209374 0.0471220168 0.0233212951 -0.0643098993 -0.0013689910 -0.0137098745 0.0419669877 -0.0352814407 -0.0155865466 -0.0085424735 0.0028432581 -0.0004344003 -0.0080274155 0.0050496552 0.0010550602 -0.0079760334 -0.0071651845 0.0038076482 0.0073347321 -0.0091223212 0.0235467215 -0.0098698992 -0.0013129847 0.0103841252 0.0020770769 -0.0025133512 0.0075382917 0.0267242709 -0.0009826268 0.0055149402 -0.0053563829 -0.0035402197 -0.0028586574 Gradient of iVec State. 0.0301987333 -0.0380636650 -0.0076913473 0.0399528645 0.0256884490 -0.0520602502 -0.0936745697 -0.0046631045 0.0346294452 0.0398397824 -0.0633505808 0.0113933374 0.0318620935 0.0699893337 0.0113833817 -0.0529256146 0.0287205625 0.0090035068 -0.0032577360 0.0005088813 0.0010378771 -0.0005663377 0.0041369149 -0.0019601449 0.0196523679 -0.0036618137 0.0075050104 0.0047960700 -0.0022014034 -0.0033299228 -0.0070627849 -0.0015753385 0.0123218790 -0.0148255736 -0.0097389053 -0.0214907079 -0.0035657709 -0.0048142187 -0.0036473626 0.0095764757 -0.0009751115 0.0029052980 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1858) and UGrDif(L=1.0000) is 37.03 degs Angle of Force (L=0.1858) and DerCp (L=1.0000) is 124.41 degs Projected Gradient of iVec State. -0.0016533539 -0.0062161466 0.0002022621 -0.0033392406 0.0000062944 -0.0079536250 -0.0037419086 -0.0127672864 0.0032298120 0.0093520534 0.0077437253 0.0006850236 -0.0098152778 -0.0016967508 -0.0077838994 -0.0140933328 0.0133405149 0.0021196806 -0.0053514621 0.0013845822 -0.0008531956 -0.0016249657 0.0023031872 -0.0018273121 0.0060523180 -0.0009106229 0.0028311033 -0.0007366876 -0.0034550122 -0.0028075807 -0.0013642582 0.0012817120 -0.0008832306 0.0032227371 -0.0012865190 0.0069818624 0.0165385668 0.0003182553 0.0036628701 0.0065548122 -0.0000459334 0.0023962294 Projected Ivec Gradient: RMS= 0.00598 MAX= 0.01654 Scale Factor used = 0.119 Gradient Used -0.0128166721 -0.0553940714 -0.0115557551 0.0397337940 0.0135184245 -0.0038797561 -0.0513378095 0.0143314093 0.0173295706 0.0214871682 -0.0328572605 -0.0036987499 0.0255299372 0.0245289231 0.0014383960 -0.0489683451 0.0368625872 0.0111570385 -0.0034092108 0.0005266500 -0.0003121029 0.0011171361 0.0019677361 -0.0029354629 0.0162063322 0.0003769390 0.0041899611 -0.0016696990 -0.0009114304 -0.0126853085 -0.0003325851 0.0011852915 -0.0001710656 -0.0029893398 -0.0039420610 -0.0036869009 0.0054063441 -0.0010899347 0.0002955325 0.0120429495 0.0008967974 0.0045146033 Leave Link 1003 at Fri Nov 21 20:31:58 2008, MaxMem= 209715200 cpu: 122.7 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013129671 -0.011117417 0.055410473 2 6 0.028024545 -0.008649612 -0.030271831 3 6 -0.052662255 0.016532093 0.009728861 4 6 0.027442177 -0.022093857 0.017713473 5 6 0.011151330 -0.001206021 -0.033611131 6 6 -0.053492904 0.030629673 -0.009031117 7 1 -0.002486895 0.002016823 0.001321086 8 1 0.002061355 0.002649991 -0.001570123 9 1 0.009363195 -0.010315733 -0.009287587 10 1 0.006740541 0.010007374 0.004353531 11 1 -0.000476358 0.000830173 -0.000792899 12 1 0.001137495 0.002329350 0.005599060 13 1 0.004136870 -0.003164358 -0.001837662 14 1 0.005931233 -0.008448477 -0.007724133 ------------------------------------------------------------------- Cartesian Forces: Max 0.055410473 RMS 0.019323577 Leave Link 716 at Fri Nov 21 20:32:00 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.142919790 RMS 0.038135687 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- 0.01448 0.01787 0.01833 0.01889 0.01909 Eigenvalues --- 0.02146 0.02340 0.02971 0.03075 0.04036 Eigenvalues --- 0.05777 0.10693 0.14823 0.15936 0.15968 Eigenvalues --- 0.15998 0.16000 0.16000 0.16008 0.21963 Eigenvalues --- 0.22232 0.22696 0.35143 0.35290 0.35686 Eigenvalues --- 0.36067 0.36147 0.36461 0.36487 0.36525 Eigenvalues --- 0.39757 0.40803 0.42300 0.43085 0.46040 Eigenvalues --- 2.404161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 79.83 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.12220652 RMS(Int)= 0.00496932 Iteration 2 RMS(Cart)= 0.00887620 RMS(Int)= 0.00032195 Iteration 3 RMS(Cart)= 0.00004302 RMS(Int)= 0.00032113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70834 -0.02357 0.00000 -0.00898 -0.00898 2.69935 R2 2.63042 0.04424 0.00000 0.00244 0.00244 2.63285 R3 2.04937 0.00016 0.00000 -0.00220 -0.00220 2.04717 R4 2.71267 -0.01293 0.00000 0.01206 0.01206 2.72473 R5 2.04049 0.00567 0.00000 0.00207 0.00207 2.04256 R6 2.68151 -0.05295 0.00000 0.00031 0.00031 2.68182 R7 2.04356 -0.00098 0.00000 -0.00203 -0.00203 2.04153 R8 2.68145 0.03225 0.00000 0.01456 0.01456 2.69602 R9 2.03443 0.00105 0.00000 0.00185 0.00185 2.03628 R10 2.03788 -0.00018 0.00000 -0.00060 -0.00060 2.03727 R11 2.05433 -0.00340 0.00000 -0.00078 -0.00078 2.05355 R12 2.03267 -0.00044 0.00000 -0.00061 -0.00061 2.03205 R13 2.03150 -0.00305 0.00000 -0.00235 -0.00235 2.02915 A1 2.11495 -0.00623 0.00000 0.00393 0.00267 2.11762 A2 2.11578 0.00528 0.00000 -0.00361 -0.00490 2.11088 A3 2.04810 -0.00093 0.00000 -0.00850 -0.00977 2.03833 A4 1.73454 -0.14292 0.00000 -0.00776 -0.00780 1.72674 A5 1.96008 0.02479 0.00000 -0.01797 -0.01797 1.94211 A6 1.89598 0.06082 0.00000 0.00497 0.00486 1.90084 A7 2.30402 -0.13251 0.00000 0.01541 0.01530 2.31932 A8 1.95154 0.06712 0.00000 -0.00802 -0.00813 1.94341 A9 2.02742 0.06556 0.00000 -0.00790 -0.00801 2.01941 A10 2.10678 -0.08273 0.00000 0.02007 0.02003 2.12681 A11 2.01267 0.03318 0.00000 -0.00790 -0.00796 2.00471 A12 2.02850 0.03455 0.00000 -0.00383 -0.00387 2.02463 A13 2.06900 0.00082 0.00000 0.01377 0.01357 2.08257 A14 2.03605 0.01072 0.00000 0.00864 0.00844 2.04449 A15 1.89997 0.00058 0.00000 0.00306 0.00280 1.90276 A16 2.08563 0.00083 0.00000 0.00601 0.00584 2.09146 A17 2.03982 0.00203 0.00000 0.00706 0.00689 2.04672 A18 2.04527 -0.00156 0.00000 0.00180 0.00161 2.04689 D1 -1.48883 0.04647 0.00000 0.14616 0.14622 -1.34262 D2 2.79256 0.04318 0.00000 0.15123 0.15117 2.94373 D3 1.54988 0.02420 0.00000 0.04943 0.04949 1.59937 D4 -0.45192 0.02091 0.00000 0.05450 0.05444 -0.39747 D5 -3.02480 -0.01379 0.00000 -0.08561 -0.08554 -3.11034 D6 -0.38829 -0.01151 0.00000 -0.05418 -0.05403 -0.44232 D7 0.21582 0.00728 0.00000 0.00726 0.00711 0.22293 D8 2.85233 0.00956 0.00000 0.03869 0.03862 2.89095 D9 0.69285 0.00156 0.00000 0.09288 0.09291 0.78576 D10 -2.47199 0.01238 0.00000 0.06376 0.06378 -2.40821 D11 2.74350 -0.01539 0.00000 0.07102 0.07100 2.81450 D12 -0.42134 -0.00457 0.00000 0.04190 0.04188 -0.37946 D13 -0.40573 0.02268 0.00000 0.00123 0.00124 -0.40449 D14 2.18024 0.00757 0.00000 0.01514 0.01514 2.19538 D15 2.75991 0.01162 0.00000 0.03133 0.03133 2.79125 D16 -0.93731 -0.00349 0.00000 0.04524 0.04523 -0.89208 D17 -1.46582 -0.00337 0.00000 0.04703 0.04712 -1.41870 D18 2.49219 -0.01838 0.00000 0.01492 0.01486 2.50705 D19 2.23617 0.01273 0.00000 0.03413 0.03419 2.27035 D20 -0.08900 -0.00228 0.00000 0.00202 0.00193 -0.08708 Item Value Threshold Converged? Maximum Force 0.142920 0.000450 NO RMS Force 0.038136 0.000300 NO Maximum Displacement 0.364898 0.001800 NO RMS Displacement 0.125507 0.001200 NO Predicted change in Energy=-1.264272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 20:32:02 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340825 0.280666 0.944091 2 6 0 1.022861 -0.625670 2.001391 3 6 0 0.184930 0.239749 2.793794 4 6 0 -0.868291 1.131687 2.463361 5 6 0 -0.995698 1.696246 1.159356 6 6 0 0.422622 0.569530 -0.063181 7 1 0 0.697524 1.233198 -0.863355 8 1 0 -0.326449 -0.170631 -0.273081 9 1 0 2.225012 0.904731 0.992373 10 1 0 1.902091 -0.883148 2.574940 11 1 0 0.396876 0.135021 3.847940 12 1 0 -1.789020 0.963035 2.997152 13 1 0 -0.398721 2.554078 0.894793 14 1 0 -2.002768 1.833384 0.774773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428436 0.000000 3 C 2.181553 1.441867 0.000000 4 C 2.812937 2.622628 1.419160 0.000000 5 C 2.740355 3.189812 2.487299 1.426670 0.000000 6 C 1.393247 2.459928 2.885751 2.892385 2.185341 7 H 2.141965 3.430453 3.824191 3.678196 2.678204 8 H 2.113050 2.683454 3.136184 3.078594 2.446426 9 H 1.083316 2.192125 2.801652 3.432760 3.320746 10 H 2.080662 1.080879 2.063356 3.427394 4.129690 11 H 3.056893 2.092904 1.080329 2.123923 3.406636 12 H 3.804815 3.379674 2.112102 1.077551 2.131772 13 H 2.863015 3.654621 3.050077 2.168893 1.078078 14 H 3.690422 4.087293 3.376706 2.151917 1.086692 6 7 8 9 10 6 C 0.000000 7 H 1.075317 0.000000 8 H 1.073780 1.835124 0.000000 9 H 2.115458 2.425868 3.044295 0.000000 10 H 3.355411 4.213286 3.685824 2.409421 0.000000 11 H 3.935267 4.846925 4.195168 3.476895 2.218754 12 H 3.796293 4.599935 3.757491 4.487203 4.148608 13 H 2.351755 2.457145 2.965332 3.100619 4.464432 14 H 2.860421 3.214851 2.814981 4.334036 5.086066 11 12 13 14 11 H 0.000000 12 H 2.487486 0.000000 13 H 3.899473 2.980648 0.000000 14 H 4.252891 2.396281 1.762604 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186100 0.560955 0.291880 2 6 0 1.359458 -0.704828 -0.347002 3 6 0 0.113295 -1.321181 0.035320 4 6 0 -1.228897 -0.860289 0.045974 5 6 0 -1.547490 0.529221 0.102078 6 6 0 0.357438 1.539782 -0.252505 7 1 0 0.266922 2.494786 0.233375 8 1 0 0.190970 1.509368 -1.312867 9 1 0 1.542875 0.729194 1.300830 10 1 0 2.174834 -1.259242 0.095815 11 1 0 0.257344 -2.351214 0.327541 12 1 0 -1.926192 -1.483604 -0.489166 13 1 0 -1.532553 1.036319 1.053331 14 1 0 -2.413620 0.862437 -0.463330 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0584177 4.3657253 2.5442472 Leave Link 202 at Fri Nov 21 20:32:04 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 213.6326041992 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 20:32:06 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.870D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 20:32:09 2008, MaxMem= 209715200 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 20:32:11 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.113728166229 Leave Link 401 at Fri Nov 21 20:32:13 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 20:32:17 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -1.048102 CU -2.207456 UV -0.575704 TOTAL -228.380519 WARNING! : large rotation I J = 24 23 Step scaled by 4.8972062393228439E-002 ITN= 1 MaxIt= 64 E= -224.5492567911 DE=-2.25D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 0.2523205026817653 ITN= 2 MaxIt= 64 E= -224.8539810776 DE=-3.05D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 0.1368850623881358 ITN= 3 MaxIt= 64 E= -226.0161885272 DE=-1.16D+00 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 23 21 Step scaled by 0.2474130815539137 ITN= 4 MaxIt= 64 E= -226.5999851657 DE=-5.84D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 7.6705902536854911E-002 ITN= 5 MaxIt= 64 E= -227.3323528345 DE=-7.32D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 22 Step scaled by 0.7725423679149104 ITN= 6 MaxIt= 64 E= -227.5944063465 DE=-2.62D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 23 21 Step scaled by 0.1673219417200318 ITN= 7 MaxIt= 64 E= -228.4705229321 DE=-8.76D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 0.3607042325595684 ITN= 8 MaxIt= 64 E= -228.7942777402 DE=-3.24D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 23 21 Step scaled by 2.2356982894141573E-002 ITN= 9 MaxIt= 64 E= -229.5762609729 DE=-7.82D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 25 23 Step scaled by 0.3661163381064953 ITN= 10 MaxIt= 64 E= -229.6357624473 DE=-5.95D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 25 24 Step scaled by 0.2432773855153533 ITN= 11 MaxIt= 64 E= -230.3172225486 DE=-6.81D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 25 23 Step scaled by 8.3638579560346340E-002 ITN= 12 MaxIt= 64 E= -230.6236406777 DE=-3.06D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 25 24 Step scaled by 0.1411949586375469 ITN= 13 MaxIt= 64 E= -230.7325324163 DE=-1.09D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 25 20 Step scaled by 0.5265293942283545 ITN= 14 MaxIt= 64 E= -230.8901463787 DE=-1.58D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 0.3633534898040596 ITN= 15 MaxIt= 64 E= -231.2532492469 DE=-3.63D-01 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.3736755292 DE=-1.20D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 18 Step scaled by 0.9828159440806516 ITN= 17 MaxIt= 64 E= -231.5168121570 DE=-1.43D-01 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.5983019236 DE=-8.15D-02 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.6368932685 DE=-3.86D-02 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.6520905716 DE=-1.52D-02 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.6574553922 DE=-5.36D-03 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -231.6643502515 DE=-6.89D-03 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -231.6672074414 DE=-2.86D-03 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -231.6683325349 DE=-1.13D-03 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -231.6685695678 DE=-2.37D-04 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -231.6685897742 DE=-2.02D-05 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -231.6686387673 DE=-4.90D-05 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -231.6686203290 DE= 1.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -231.6685932059 DE= 2.71D-05 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -231.6685763364 DE= 1.69D-05 Acc= 1.00D-08 Lan= 0 ITN= 31 MaxIt= 64 E= -231.6685654383 DE= 1.09D-05 Acc= 1.00D-08 Lan= 0 ITN= 32 MaxIt= 64 E= -231.6685585322 DE= 6.91D-06 Acc= 1.00D-08 Lan= 0 ITN= 33 MaxIt= 64 E= -231.6685538613 DE= 4.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 34 MaxIt= 64 E= -231.6685507205 DE= 3.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 35 MaxIt= 64 E= -231.6685485451 DE= 2.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 36 MaxIt= 64 E= -231.6685470418 DE= 1.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 37 MaxIt= 64 E= -231.6685459909 DE= 1.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 38 MaxIt= 64 E= -231.6685452569 DE= 7.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 39 MaxIt= 64 E= -231.6685447418 DE= 5.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 40 MaxIt= 64 E= -231.6685443804 DE= 3.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 41 MaxIt= 64 E= -231.6685441264 DE= 2.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 42 MaxIt= 64 E= -231.6685439479 DE= 1.79D-07 Acc= 1.00D-08 Lan= 0 ITN= 43 MaxIt= 64 E= -231.6685438223 DE= 1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 44 MaxIt= 64 E= -231.6685437340 DE= 8.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 45 MaxIt= 64 E= -231.6685436718 DE= 6.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 46 MaxIt= 64 E= -231.6685436281 DE= 4.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 47 MaxIt= 64 E= -231.6685435973 DE= 3.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 48 MaxIt= 64 E= -231.6685435756 DE= 2.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 49 MaxIt= 64 E= -231.6685435603 DE= 1.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 50 MaxIt= 64 E= -231.6685435496 DE= 1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 51 MaxIt= 64 E= -231.6685435420 DE= 7.57D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7115773935 ( 49) 0.7114663 ( 69) 0.5396578 ( 109)-0.2145637 ( 43)-0.1449149 ( 11)-0.1210740 ( 148)-0.1000261 ( 106)-0.0929175 ( 171)-0.0915583 ( 78) 0.0881788 ( 25)-0.0867878 ( 70)-0.0844088 ( 127) 0.0680283 ( 28) 0.0668127 ( 33) 0.0556603 ( 31) 0.0519320 ( 128) 0.0511130 ( 40)-0.0510793 ( 146)-0.0510004 ( 55) 0.0476118 ( 10)-0.0470724 ( 144)-0.0464755 ( 119) 0.0440416 ( 84)-0.0414968 ( 123)-0.0403339 ( 85)-0.0399556 ( 91)-0.0382720 ( 90) 0.0381286 ( 108) 0.0376306 ( 131)-0.0374833 ( 154)-0.0373709 ( 1)-0.0372064 ( 87)-0.0356959 ( 52)-0.0349173 ( 64)-0.0340887 ( 75) 0.0339264 ( 65)-0.0338078 ( 158)-0.0312510 ( 17) 0.0309799 ( 86)-0.0271638 ( 140) 0.0270096 ( 4)-0.0261695 ( 114)-0.0260747 ( 89)-0.0258086 ( 138)-0.0252745 ( 80)-0.0230327 ( 145)-0.0221526 ( 96)-0.0218642 ( 97)-0.0217202 ( 9)-0.0217163 ( 152)-0.0211344 ( ( 2) EIGENVALUE -231.6685435367 ( 69) 0.6909559 ( 49)-0.5288132 ( 11)-0.2189552 ( 43) 0.1367170 ( 171)-0.1362203 ( 109) 0.1285058 ( 31) 0.1165507 ( 20) 0.1113032 ( 126) 0.0959781 ( 146)-0.0923944 ( 148) 0.0800317 ( 128) 0.0783309 ( 131)-0.0723405 ( 68) 0.0719860 ( 58)-0.0719177 ( 127)-0.0686214 ( 166)-0.0671425 ( 25) 0.0658182 ( 84)-0.0634519 ( 40)-0.0588192 ( 144)-0.0539103 ( 17) 0.0521754 ( 10)-0.0518084 ( 64)-0.0478248 ( 70) 0.0428998 ( 50)-0.0392636 ( 1)-0.0370371 ( 65)-0.0364178 ( 119)-0.0339601 ( 48)-0.0339598 ( 87) 0.0330014 ( 108)-0.0326368 ( 77)-0.0322391 ( 55)-0.0311009 ( 85) 0.0307012 ( 114) 0.0301785 ( 32) 0.0292108 ( 157)-0.0289943 ( 3) 0.0267532 ( 163)-0.0265961 ( 46) 0.0261616 ( 9)-0.0257174 ( 112) 0.0255550 ( 133) 0.0253440 ( 162) 0.0248842 ( 140)-0.0243704 ( 53)-0.0240870 ( 76) 0.0232037 ( 45) 0.0223069 ( 96) 0.0216249 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185587D+01 2 0.131915D+00 0.930339D-01 3 -0.566446D-02 -0.433722D-01 0.189190D+01 4 -0.175589D+00 0.739542D-02 -0.990895D-01 0.205443D+00 5 0.162325D-01 -0.342944D-02 0.622794D-01 -0.440926D-01 0.502501D+00 6 0.785472D-01 -0.720160D-01 0.159393D-01 -0.107726D+00 -0.124084D+01 6 6 0.145125D+01 Density Matrix for State 1 1 2 3 4 5 1 0.185194D+01 2 -0.131915D+00 0.961111D-01 3 0.566448D-02 0.433721D-01 0.190117D+01 4 0.175589D+00 -0.739548D-02 0.990895D-01 0.158589D+00 5 -0.162325D-01 0.342941D-02 -0.622796D-01 0.440926D-01 0.699349D+00 6 -0.785472D-01 0.720160D-01 -0.159394D-01 0.107726D+00 0.124084D+01 6 6 0.129284D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.185391D+01 2 0.365554D-07 0.945725D-01 3 0.113087D-07 -0.236701D-07 0.189653D+01 4 0.479031D-07 -0.312907D-07 0.207468D-08 0.182016D+00 5 0.319083D-08 -0.167438D-07 -0.730193D-07 0.108165D-07 0.600925D+00 6 0.186197D-07 -0.247796D-07 -0.447412D-07 0.510396D-07 0.269205D-07 6 6 0.137204D+01 MCSCF converged. Leave Link 510 at Fri Nov 21 20:40:18 2008, MaxMem= 209715200 cpu: 953.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 20:40:20 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 20:40:23 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0430339 Angle of DC (L=0.0653) and GD (L=0.3305) is 118.96 degs Angle of GriVec(L=0.1829) and GrOthr(L=0.2031) is 117.70 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling 0.2989603796 0.4100728108 -0.1001273941 -0.1293870627 0.0996143066 0.4951958580 -0.2151701648 -0.3747188043 -0.1229102516 0.2134042589 -0.1165789067 -0.1340993527 -0.1352048373 0.2648606107 -0.1096342992 0.0633480416 -0.0814543892 0.0270561783 -0.0014574272 0.0009462462 -0.0088248117 -0.0275886053 0.0058897610 0.0020264281 0.0274549403 -0.0284900262 -0.0315063128 0.0491534292 0.0066488337 -0.1006786420 -0.0514165499 -0.0588424564 -0.1187894279 -0.0602362203 -0.0650803282 0.1463246976 -0.0170943641 -0.0388954039 0.0349995381 -0.0147658180 -0.0239722542 0.0209677918 Unit Gradient Difference -0.0985322976 0.4407252746 -0.0827465688 -0.2769577401 -0.2559598807 0.0555888541 0.4589372042 -0.0617928316 0.0830876040 -0.2240709815 0.2527000731 -0.0437637286 -0.1831891080 -0.2862141160 0.0743639829 0.3772943972 -0.0491442887 0.0643136259 -0.0132666438 -0.0020599681 0.0058561887 -0.0369557216 -0.0136339577 -0.0026928796 -0.0661179754 -0.0475323744 0.0219062269 0.0072739643 -0.0195085764 -0.0693348178 -0.0132606979 -0.0077065956 -0.0042135864 0.0297242092 0.0315407191 -0.0857971791 0.0775327988 0.0480670800 -0.0417389785 -0.0384114079 -0.0294805574 0.0251712564 Gradient of iOther State -0.0000347265 -0.1136122762 0.0180800393 0.0585228786 0.0430132831 -0.0645839562 -0.0668966700 0.0564085377 -0.0000406962 0.0174835111 -0.0471479903 0.0247985366 0.0454668933 0.0269572916 -0.0256211254 -0.0525931381 0.0101157285 -0.0005776946 0.0055652085 0.0011175796 -0.0004864079 0.0034541087 -0.0037755735 0.0012969453 0.0027047320 0.0099115258 0.0025868690 -0.0069643134 0.0070467841 0.0237827622 0.0095558090 0.0067521778 0.0099257956 -0.0025110151 0.0015777382 0.0058647265 -0.0151296731 -0.0035613806 0.0065273304 0.0013763949 0.0051965742 -0.0015531247 Gradient of iVec State. -0.0325976718 0.0320385747 -0.0092660397 -0.0330060916 -0.0415763164 -0.0462129565 0.0847728578 0.0359872480 0.0274180880 -0.0565674477 0.0363643082 0.0103355033 -0.0150734274 -0.0676307249 -0.0010453227 0.0720950820 -0.0061254718 0.0206766670 0.0011808492 0.0004368015 0.0014489449 -0.0087590150 -0.0082813226 0.0004070026 -0.0191459308 -0.0057969692 0.0098264370 -0.0045604143 0.0005995914 0.0008689976 0.0051734147 0.0042053027 0.0085332900 0.0073122390 0.0120013124 -0.0224895179 0.0104933596 0.0123238239 -0.0072665636 -0.0113178039 -0.0045461578 0.0067654700 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1829) and UGrDif(L=1.0000) is 32.96 degs Angle of Force (L=0.1829) and DerCp (L=1.0000) is 119.01 degs Projected Gradient of iVec State. 0.0090406504 0.0007705296 -0.0054474692 -0.0019765343 0.0065419004 -0.0108229751 -0.0047461186 0.0122351153 0.0037648659 -0.0032507224 -0.0127582904 0.0051581193 0.0010491692 -0.0002127879 -0.0221821946 0.0198092294 -0.0058077429 0.0132060080 0.0030876544 0.0008368783 -0.0002325382 -0.0055342793 -0.0056664862 0.0010000209 -0.0065634922 -0.0010289544 0.0036699719 -0.0013171107 0.0041833492 0.0025803335 0.0026481857 0.0001690286 -0.0013560601 -0.0025922729 0.0013883674 0.0036562939 -0.0029220154 0.0014969991 0.0022435249 -0.0067323432 -0.0021479060 0.0047620988 Projected Ivec Gradient: RMS= 0.00696 MAX= 0.02218 Scale Factor used = 0.086 Gradient Used 0.0005602008 0.0387027463 -0.0125692772 -0.0258136538 -0.0154879813 -0.0060385695 0.0347535573 0.0069167476 0.0109160260 -0.0225359994 0.0089910271 0.0013914753 -0.0147174985 -0.0248465825 -0.0157818566 0.0522820955 -0.0100374795 0.0187413348 0.0019458247 0.0006595815 0.0002714906 -0.0087149738 -0.0068399297 0.0007682509 -0.0122541152 -0.0051199572 0.0055553908 -0.0006910572 0.0025042906 -0.0033871557 0.0015068677 -0.0004942605 -0.0017187139 -0.0000339782 0.0041030049 -0.0037280732 0.0037510553 0.0056340228 -0.0013488536 -0.0100383253 -0.0046852302 0.0069285313 Leave Link 1003 at Fri Nov 21 20:41:29 2008, MaxMem= 209715200 cpu: 124.7 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004019011 0.000740445 0.040490770 2 6 0.025600534 -0.006360083 -0.015711416 3 6 -0.035074870 0.009771178 0.007006308 4 6 0.016895156 -0.016227703 0.006470038 5 6 0.022858025 0.009905379 -0.021503919 6 6 -0.052638522 0.017853320 -0.009790360 7 1 -0.001787457 0.000746330 0.000736870 8 1 0.007139943 -0.003948971 -0.007533422 9 1 0.007136888 -0.010141788 -0.007310857 10 1 0.002336079 0.001640764 0.003173718 11 1 -0.000199987 0.002329254 0.000059198 12 1 0.001883344 0.001896511 0.004857015 13 1 -0.002678753 0.001841727 0.006088051 14 1 0.004510606 -0.010046363 -0.007031992 ------------------------------------------------------------------- Cartesian Forces: Max 0.052638522 RMS 0.014992394 Leave Link 716 at Fri Nov 21 20:41:31 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094376961 RMS 0.025842135 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.01179 0.01815 0.01852 0.01889 0.02072 Eigenvalues --- 0.02260 0.02733 0.02979 0.03767 0.05585 Eigenvalues --- 0.08455 0.14153 0.15616 0.15857 0.15898 Eigenvalues --- 0.15992 0.16000 0.16001 0.18099 0.21230 Eigenvalues --- 0.22305 0.34775 0.35210 0.35515 0.35632 Eigenvalues --- 0.36001 0.36320 0.36367 0.36499 0.36550 Eigenvalues --- 0.38604 0.40624 0.42007 0.43309 0.54337 Eigenvalues --- 2.024381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 70.17 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.12099625 RMS(Int)= 0.00401520 Iteration 2 RMS(Cart)= 0.00628387 RMS(Int)= 0.00018757 Iteration 3 RMS(Cart)= 0.00002086 RMS(Int)= 0.00018730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69935 -0.01683 0.00000 -0.01067 -0.01067 2.68869 R2 2.63285 0.04615 0.00000 0.01011 0.01011 2.64296 R3 2.04717 -0.00029 0.00000 -0.00220 -0.00220 2.04498 R4 2.72473 -0.00741 0.00000 0.01070 0.01070 2.73543 R5 2.04256 0.00322 0.00000 0.00224 0.00224 2.04480 R6 2.68182 -0.03764 0.00000 -0.00432 -0.00432 2.67750 R7 2.04153 -0.00021 0.00000 -0.00183 -0.00183 2.03970 R8 2.69602 0.01893 0.00000 0.01524 0.01524 2.71125 R9 2.03628 0.00053 0.00000 0.00177 0.00177 2.03804 R10 2.03727 -0.00157 0.00000 -0.00112 -0.00112 2.03616 R11 2.05355 -0.00293 0.00000 -0.00129 -0.00129 2.05226 R12 2.03205 -0.00052 0.00000 -0.00070 -0.00070 2.03136 R13 2.02915 -0.00083 0.00000 -0.00203 -0.00203 2.02712 A1 2.11762 -0.02580 0.00000 -0.01075 -0.01137 2.10625 A2 2.11088 0.01246 0.00000 0.00139 0.00075 2.11163 A3 2.03833 0.01200 0.00000 -0.00160 -0.00223 2.03610 A4 1.72674 -0.09438 0.00000 -0.02276 -0.02271 1.70403 A5 1.94211 0.03700 0.00000 0.01532 0.01537 1.95748 A6 1.90084 0.03088 0.00000 0.01044 0.01053 1.91137 A7 2.31932 -0.08159 0.00000 -0.00043 -0.00045 2.31887 A8 1.94341 0.04208 0.00000 0.00109 0.00107 1.94448 A9 2.01941 0.03984 0.00000 -0.00010 -0.00013 2.01929 A10 2.12681 -0.05503 0.00000 0.01021 0.00987 2.13667 A11 2.00471 0.01771 0.00000 -0.00185 -0.00227 2.00244 A12 2.02463 0.03183 0.00000 0.01404 0.01373 2.03835 A13 2.08257 -0.00758 0.00000 0.00615 0.00600 2.08857 A14 2.04449 0.00919 0.00000 0.01181 0.01165 2.05614 A15 1.90276 0.00188 0.00000 0.00370 0.00350 1.90627 A16 2.09146 0.00047 0.00000 0.00143 0.00142 2.09289 A17 2.04672 -0.00138 0.00000 0.00042 0.00041 2.04713 A18 2.04689 -0.00224 0.00000 -0.00460 -0.00461 2.04228 D1 -1.34262 0.01614 0.00000 0.11397 0.11393 -1.22868 D2 2.94373 0.01544 0.00000 0.10820 0.10823 3.05196 D3 1.59937 0.00941 0.00000 0.04771 0.04768 1.64705 D4 -0.39747 0.00872 0.00000 0.04194 0.04198 -0.35549 D5 -3.11034 -0.00497 0.00000 -0.07970 -0.07964 3.09321 D6 -0.44232 -0.01268 0.00000 -0.08718 -0.08711 -0.52943 D7 0.22293 0.00121 0.00000 -0.01646 -0.01653 0.20640 D8 2.89095 -0.00650 0.00000 -0.02394 -0.02400 2.86695 D9 0.78576 -0.02779 0.00000 -0.08506 -0.08505 0.70071 D10 -2.40821 -0.01726 0.00000 -0.07083 -0.07081 -2.47902 D11 2.81450 -0.01939 0.00000 -0.07490 -0.07491 2.73959 D12 -0.37946 -0.00885 0.00000 -0.06066 -0.06068 -0.44014 D13 -0.40449 -0.00289 0.00000 -0.07839 -0.07834 -0.48282 D14 2.19538 -0.00218 0.00000 -0.03059 -0.03064 2.16473 D15 2.79125 -0.01364 0.00000 -0.09313 -0.09307 2.69817 D16 -0.89208 -0.01293 0.00000 -0.04533 -0.04538 -0.93746 D17 -1.41870 -0.00697 0.00000 0.01322 0.01341 -1.40530 D18 2.50705 -0.01249 0.00000 -0.01656 -0.01648 2.49057 D19 2.27035 -0.00323 0.00000 -0.03051 -0.03058 2.23977 D20 -0.08708 -0.00875 0.00000 -0.06028 -0.06047 -0.14755 Item Value Threshold Converged? Maximum Force 0.094377 0.000450 NO RMS Force 0.025842 0.000300 NO Maximum Displacement 0.372311 0.001800 NO RMS Displacement 0.120127 0.001200 NO Predicted change in Energy=-1.332582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 20:41:33 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326569 0.264134 0.946292 2 6 0 1.086308 -0.631933 2.025029 3 6 0 0.189584 0.215091 2.782507 4 6 0 -0.860531 1.088133 2.404904 5 6 0 -0.894907 1.743343 1.128981 6 6 0 0.319997 0.549911 0.018277 7 1 0 0.500506 1.262599 -0.765946 8 1 0 -0.399643 -0.220556 -0.179697 9 1 0 2.184856 0.923214 0.950083 10 1 0 1.980101 -0.821733 2.604659 11 1 0 0.358529 0.117918 3.844129 12 1 0 -1.811016 0.877928 2.869149 13 1 0 -0.308276 2.633116 0.970412 14 1 0 -1.860284 1.860713 0.645569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422792 0.000000 3 C 2.160284 1.447528 0.000000 4 C 2.754983 2.625474 1.416873 0.000000 5 C 2.675143 3.220256 2.499165 1.434733 0.000000 6 C 1.398594 2.451742 2.787487 2.716490 2.033208 7 H 2.147340 3.423734 3.712879 3.455018 2.401883 8 H 2.117211 2.690372 3.051497 2.933470 2.411394 9 H 1.082154 2.186504 2.800058 3.379065 3.192109 10 H 2.087197 1.082063 2.076676 3.428801 4.125883 11 H 3.058748 2.097871 1.079363 2.121036 3.403694 12 H 3.730759 3.374419 2.109327 1.078486 2.148577 13 H 2.878433 3.703732 3.062418 2.179387 1.077487 14 H 3.577084 4.098609 3.387704 2.166020 1.086009 6 7 8 9 10 6 C 0.000000 7 H 1.074948 0.000000 8 H 1.072705 1.831313 0.000000 9 H 2.117857 2.428369 3.043723 0.000000 10 H 3.365519 4.230203 3.711770 2.413376 0.000000 11 H 3.850356 4.752183 4.108596 3.515604 2.246936 12 H 3.574393 4.324930 3.534700 4.433041 4.163095 13 H 2.375086 2.355288 3.078075 3.023225 4.454595 14 H 2.620176 2.814861 2.673240 4.163507 5.077608 11 12 13 14 11 H 0.000000 12 H 2.497023 0.000000 13 H 3.876739 2.990672 0.000000 14 H 4.265120 2.431584 1.763763 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920583 0.914577 0.279674 2 6 0 1.566132 -0.216286 -0.293693 3 6 0 0.551647 -1.198609 0.024420 4 6 0 -0.864576 -1.164798 -0.001985 5 6 0 -1.608526 0.048903 0.176698 6 6 0 -0.225423 1.457360 -0.310345 7 1 0 -0.729004 2.283877 0.157405 8 1 0 -0.319100 1.369302 -1.375317 9 1 0 1.140313 1.227738 1.291952 10 1 0 2.484870 -0.465966 0.220545 11 1 0 0.992095 -2.143229 0.304998 12 1 0 -1.323023 -1.931438 -0.606320 13 1 0 -1.773715 0.431804 1.170216 14 1 0 -2.511455 0.181026 -0.412095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2733980 4.4383559 2.6394201 Leave Link 202 at Fri Nov 21 20:41:35 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.7224274293 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 20:41:38 2008, MaxMem= 209715200 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.912D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 20:41:40 2008, MaxMem= 209715200 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 20:41:42 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.117144627578 Leave Link 401 at Fri Nov 21 20:41:45 2008, MaxMem= 209715200 cpu: 1.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 20:41:48 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.030612 CU -0.098222 UV -0.033863 TOTAL -231.607052 ITN= 1 MaxIt= 64 E= -231.4443548053 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.5592509958 DE=-1.15D-01 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.6166264975 DE=-5.74D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.6474067446 DE=-3.08D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.6595144418 DE=-1.21D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.6693208944 DE=-9.81D-03 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.6758367933 DE=-6.52D-03 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.6785851956 DE=-2.75D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.6809382592 DE=-2.35D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.6832556865 DE=-2.32D-03 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.6843818991 DE=-1.13D-03 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.6850293254 DE=-6.47D-04 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.6855246980 DE=-4.95D-04 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.6856037740 DE=-7.91D-05 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.6856701641 DE=-6.64D-05 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.6856801500 DE=-9.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.6856787570 DE= 1.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.6856779075 DE= 8.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.6856766580 DE= 1.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.6856760174 DE= 6.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.6856756074 DE= 4.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -231.6856753561 DE= 2.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -231.6856751968 DE= 1.59D-07 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -231.6856750934 DE= 1.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -231.6856750259 DE= 6.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -231.6856749810 DE= 4.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -231.6856749511 DE= 3.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -231.6856749309 DE= 2.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -231.6856749172 DE= 1.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -231.6856749079 DE= 9.29D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7047942835 ( 49) 0.8198434 ( 69) 0.3573987 ( 109) 0.2551859 ( 43)-0.1693658 ( 148)-0.1369806 ( 25)-0.1047645 ( 11)-0.1039051 ( 127)-0.0948349 ( 106) 0.0855147 ( 171)-0.0741791 ( 20) 0.0610700 ( 28) 0.0542147 ( 85) 0.0522540 ( 108)-0.0467889 ( 87) 0.0456477 ( 31) 0.0441080 ( 128)-0.0397252 ( 33) 0.0391478 ( 166)-0.0370757 ( 40)-0.0368215 ( 84) 0.0362747 ( 17) 0.0360380 ( 75)-0.0355222 ( 140) 0.0327196 ( 126)-0.0326668 ( 78) 0.0294301 ( 70) 0.0290556 ( 114) 0.0276175 ( 92)-0.0274555 ( 64)-0.0272947 ( 90)-0.0257523 ( 144) 0.0240060 ( 146)-0.0221970 ( 97) 0.0221016 ( 65) 0.0218884 ( 4) 0.0205492 ( 86)-0.0201402 ( 118) 0.0199220 ( 55)-0.0199037 ( 68)-0.0195232 ( 131) 0.0194042 ( 48)-0.0191214 ( 66) 0.0174355 ( 153) 0.0174095 ( 130) 0.0173405 ( 133) 0.0172404 ( 119)-0.0168136 ( 77)-0.0167818 ( 174) 0.0162075 ( 5) 0.0152926 ( ( 2) EIGENVALUE -231.6856749016 ( 69) 0.8080001 ( 49)-0.3603546 ( 11)-0.2434574 ( 171)-0.1556074 ( 109)-0.1246595 ( 31) 0.1025384 ( 20) 0.1019178 ( 126)-0.0976573 ( 40)-0.0819237 ( 146)-0.0790552 ( 84) 0.0775232 ( 43) 0.0662823 ( 128)-0.0637848 ( 144) 0.0636432 ( 10) 0.0600452 ( 96)-0.0599833 ( 68)-0.0579126 ( 58)-0.0563300 ( 148) 0.0561261 ( 166)-0.0550490 ( 25) 0.0472390 ( 131) 0.0448550 ( 64)-0.0433077 ( 106)-0.0404862 ( 50) 0.0373850 ( 17) 0.0365614 ( 65) 0.0363325 ( 133) 0.0349951 ( 152)-0.0345249 ( 33)-0.0338127 ( 77) 0.0336821 ( 1)-0.0323097 ( 3) 0.0310131 ( 154) 0.0298228 ( 158)-0.0285680 ( 28) 0.0276361 ( 32)-0.0253924 ( 162) 0.0251537 ( 157)-0.0250897 ( 138) 0.0240564 ( 142)-0.0237714 ( 85)-0.0231530 ( 41) 0.0219351 ( 46)-0.0201245 ( 86) 0.0200095 ( 23)-0.0198220 ( 5)-0.0190799 ( 127) 0.0187583 ( 76)-0.0186594 ( 164)-0.0183397 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.186805D+01 2 0.105399D+00 0.677247D-01 3 -0.269985D-02 -0.587761D-02 0.192043D+01 4 0.152731D+00 -0.593729D-02 0.841052D-01 0.207557D+00 5 -0.124345D+00 -0.167233D-02 -0.356344D-01 -0.374121D-02 0.309277D+00 6 -0.630686D-01 0.206797D-01 0.791073D-02 -0.144395D+00 -0.960576D+00 6 6 0.162697D+01 Density Matrix for State 1 1 2 3 4 5 1 0.183964D+01 2 -0.105399D+00 0.805215D-01 3 0.269988D-02 0.587762D-02 0.191801D+01 4 -0.152731D+00 0.593732D-02 -0.841052D-01 0.168218D+00 5 0.124345D+00 0.167232D-02 0.356344D-01 0.374123D-02 0.873407D+00 6 0.630686D-01 -0.206798D-01 -0.791063D-02 0.144395D+00 0.960576D+00 6 6 0.112020D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.185384D+01 2 0.489222D-07 0.741231D-01 3 0.116579D-07 0.787041D-08 0.191922D+01 4 -0.225073D-07 0.161928D-07 0.374186D-08 0.187887D+00 5 -0.377201D-07 -0.428523D-08 0.286662D-07 0.719428D-08 0.591342D+00 6 -0.271259D-08 -0.591352D-07 0.508473D-07 0.673711D-07 0.185109D-07 6 6 0.137358D+01 MCSCF converged. Leave Link 510 at Fri Nov 21 20:48:50 2008, MaxMem= 209715200 cpu: 833.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 20:48:52 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 20:48:55 2008, MaxMem= 209715200 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0191194 Angle of DC (L=0.0943) and GD (L=0.2818) is 133.38 degs Angle of GriVec(L=0.1701) and GrOthr(L=0.1799) is 107.23 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling 0.2885032216 0.3880724006 -0.1221009550 -0.2266655681 0.0595590615 0.5270318864 0.0120588666 -0.3876900164 -0.1466424723 0.1804497271 -0.0391708910 -0.1096648570 -0.1307979407 0.2850399836 -0.0560315641 -0.1409784324 -0.1194265061 0.0173981754 0.0065794981 0.0054219019 -0.0125617817 -0.0046055416 0.0137671715 -0.0075763769 0.0547951324 0.0052382556 -0.0372576040 0.0421318093 0.0220491937 -0.0707452757 -0.0325478339 -0.0779979478 -0.1358848338 -0.0336469220 -0.0788958726 0.1183884299 -0.0201107308 -0.0627028830 0.0284181712 0.0048347146 -0.0132638516 0.0072290575 Unit Gradient Difference -0.1900655186 0.4562178328 -0.0981478956 -0.2101166433 -0.3557407751 0.0874327967 0.4712499884 0.0407351169 0.0877407502 -0.2650048214 0.1381566503 -0.0450681994 -0.1078014186 -0.2691668230 0.0789888532 0.3387024935 0.0688446888 0.0403740015 -0.0177012207 -0.0138593173 0.0050245404 -0.0210857783 -0.0168492372 -0.0041940508 -0.0450040426 -0.0759682744 0.0209429273 0.0224555524 -0.0194577509 -0.0803721487 -0.0154430055 -0.0151580440 -0.0064432817 0.0165279171 0.0455491843 -0.0782131397 0.0464300073 0.0531625405 -0.0249201425 -0.0231435097 -0.0364657918 0.0168549891 Gradient of iOther State 0.0139024714 -0.1051825297 0.0106763523 0.0488789949 0.0560505214 -0.0654802681 -0.0797632881 0.0379251522 0.0034843668 0.0293584567 -0.0203624497 0.0188737407 0.0141131801 0.0116188020 -0.0061389894 -0.0086918048 0.0003145961 -0.0047881426 -0.0034967494 -0.0039797335 0.0035612131 0.0024096381 -0.0039735197 0.0028570476 -0.0024728394 0.0087963003 0.0023407724 -0.0097316856 0.0041726483 0.0238596511 0.0064786309 0.0098125444 0.0102621765 -0.0007890950 0.0011347779 0.0016355323 -0.0103488789 -0.0036768283 0.0008386506 0.0001529690 0.0073497183 -0.0019821034 Gradient of iVec State. -0.0396645688 0.0233954426 -0.0169851210 -0.0103391461 -0.0442095392 -0.0408386804 0.0530512659 0.0494057177 0.0282127464 -0.0453290722 0.0185748752 0.0061719625 -0.0162689900 -0.0642417230 0.0161228028 0.0867662784 0.0197174117 0.0065906481 -0.0084855659 -0.0078857687 0.0049773025 -0.0035330639 -0.0087222178 0.0016750190 -0.0151565359 -0.0126141883 0.0082432141 -0.0034029339 -0.0013112192 0.0012079984 0.0021262576 0.0055404831 0.0084462368 0.0038690440 0.0139721142 -0.0204076370 0.0027367038 0.0113062152 -0.0061847079 -0.0063696729 -0.0029276037 0.0027682157 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1701) and UGrDif(L=1.0000) is 37.57 degs Angle of Force (L=0.1701) and DerCp (L=1.0000) is 123.49 degs Projected Gradient of iVec State. 0.0130312340 -0.0016835665 -0.0152135074 -0.0032871465 0.0093337256 -0.0031646203 -0.0093415649 0.0075313413 0.0026234344 0.0073281277 -0.0037246890 0.0019555137 -0.0140122614 -0.0012080744 0.0002167472 0.0278788661 -0.0007705924 0.0027809864 -0.0054819792 -0.0055087068 0.0031211173 -0.0011229135 -0.0051589418 0.0015293621 -0.0039476682 -0.0018820718 0.0019236178 -0.0024760277 0.0033809219 0.0054029823 0.0011534807 0.0002639674 -0.0034375004 -0.0015165595 0.0004279956 0.0012458149 -0.0054093805 -0.0017445315 -0.0001585312 -0.0027962070 0.0007432224 0.0011745832 Projected Ivec Gradient: RMS= 0.00681 MAX= 0.02788 Scale Factor used = 0.038 Gradient Used 0.0057633635 0.0157616395 -0.0189665616 -0.0113217472 -0.0042693619 0.0001787017 0.0086784521 0.0090890018 0.0059785323 -0.0028053290 0.0015582505 0.0002321615 -0.0181344544 -0.0115006809 0.0032371833 0.0408304307 0.0018619434 0.0043248383 -0.0061588520 -0.0060386700 0.0033132495 -0.0019292076 -0.0058032358 0.0013689867 -0.0056685671 -0.0047870047 0.0027244495 -0.0016173551 0.0026368815 0.0023296507 0.0005629592 -0.0003156574 -0.0036838835 -0.0008845524 0.0021697401 -0.0017449589 -0.0036339544 0.0002883383 -0.0011114466 -0.0036811862 -0.0006511844 0.0018190972 Leave Link 1003 at Fri Nov 21 20:50:01 2008, MaxMem= 209715200 cpu: 123.7 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001457204 0.017718711 0.018036073 2 6 0.009705305 -0.007102360 -0.001343463 3 6 -0.012973152 0.000471128 0.005014350 4 6 0.001409281 -0.002008920 0.002080885 5 6 0.015404693 -0.013480696 -0.007250498 6 6 -0.033312774 0.022294250 -0.009084088 7 1 0.004663984 -0.006211142 -0.005004357 8 1 0.002592792 -0.002047881 -0.005325141 9 1 0.004221015 -0.005495046 -0.003802394 10 1 -0.001055920 -0.002929970 0.002301426 11 1 0.001837841 0.003224375 0.000461851 12 1 0.000935458 0.000710438 0.002674936 13 1 0.003234484 -0.001438648 0.001411554 14 1 0.001879788 -0.003704241 -0.000171137 ------------------------------------------------------------------- Cartesian Forces: Max 0.033312774 RMS 0.009009495 Leave Link 716 at Fri Nov 21 20:50:03 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064629927 RMS 0.018225619 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- 0.01659 0.01838 0.01879 0.02035 0.02086 Eigenvalues --- 0.02321 0.02888 0.03566 0.05393 0.06175 Eigenvalues --- 0.08478 0.14277 0.15586 0.15778 0.15956 Eigenvalues --- 0.15996 0.16001 0.16176 0.18421 0.22006 Eigenvalues --- 0.24953 0.33236 0.35171 0.35350 0.35692 Eigenvalues --- 0.36083 0.36218 0.36464 0.36496 0.36531 Eigenvalues --- 0.40045 0.42054 0.43130 0.51197 0.69026 Eigenvalues --- 1.706271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 70.49 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.06820880 RMS(Int)= 0.00304923 Iteration 2 RMS(Cart)= 0.00322621 RMS(Int)= 0.00143879 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00143878 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68869 0.01712 0.00000 0.00797 0.00797 2.69666 R2 2.64296 0.03448 0.00000 0.03426 0.03426 2.67722 R3 2.04498 0.00002 0.00000 -0.00522 -0.00522 2.03975 R4 2.73543 -0.01460 0.00000 0.01490 0.01490 2.75033 R5 2.04480 0.00089 0.00000 0.00361 0.00361 2.04842 R6 2.67750 -0.02890 0.00000 -0.01631 -0.01631 2.66119 R7 2.03970 0.00045 0.00000 -0.00349 -0.00349 2.03621 R8 2.71125 -0.00370 0.00000 0.01828 0.01828 2.72954 R9 2.03804 0.00021 0.00000 0.00407 0.00407 2.04211 R10 2.03616 0.00034 0.00000 -0.00142 -0.00142 2.03473 R11 2.05226 -0.00198 0.00000 -0.00352 -0.00352 2.04874 R12 2.03136 0.00033 0.00000 -0.00088 -0.00088 2.03048 R13 2.02712 0.00069 0.00000 -0.00286 -0.00286 2.02426 A1 2.10625 0.00928 0.00000 0.02697 0.02631 2.13256 A2 2.11163 -0.00405 0.00000 -0.00445 -0.00512 2.10651 A3 2.03610 -0.00442 0.00000 -0.00760 -0.00827 2.02783 A4 1.70403 -0.05087 0.00000 -0.03757 -0.03753 1.66649 A5 1.95748 0.01454 0.00000 0.01928 0.01916 1.97664 A6 1.91137 0.01699 0.00000 -0.00006 0.00014 1.91151 A7 2.31887 -0.06463 0.00000 -0.02281 -0.02352 2.29535 A8 1.94448 0.03331 0.00000 0.01500 0.01429 1.95877 A9 2.01929 0.03150 0.00000 0.00996 0.00925 2.02853 A10 2.13667 -0.05525 0.00000 -0.02575 -0.02585 2.11082 A11 2.00244 0.02334 0.00000 0.00761 0.00747 2.00991 A12 2.03835 0.02457 0.00000 0.03251 0.03244 2.07079 A13 2.08857 -0.00254 0.00000 0.01333 0.01278 2.10135 A14 2.05614 0.00102 0.00000 0.01305 0.01250 2.06863 A15 1.90627 0.00333 0.00000 0.01386 0.01318 1.91944 A16 2.09289 -0.00482 0.00000 -0.03191 -0.03688 2.05601 A17 2.04713 0.00073 0.00000 -0.01596 -0.02097 2.02616 A18 2.04228 -0.00154 0.00000 -0.03445 -0.04075 2.00153 D1 -1.22868 0.00324 0.00000 -0.00549 -0.00564 -1.23432 D2 3.05196 0.00511 0.00000 0.00728 0.00735 3.05932 D3 1.64705 0.00624 0.00000 0.05997 0.05990 1.70695 D4 -0.35549 0.00811 0.00000 0.07274 0.07289 -0.28260 D5 3.09321 0.00906 0.00000 0.08664 0.08494 -3.10504 D6 -0.52943 -0.00384 0.00000 -0.10583 -0.10411 -0.63354 D7 0.20640 0.00625 0.00000 0.02373 0.02201 0.22841 D8 2.86695 -0.00666 0.00000 -0.16873 -0.16704 2.69991 D9 0.70071 -0.00278 0.00000 -0.01450 -0.01461 0.68611 D10 -2.47902 0.00463 0.00000 0.06070 0.06063 -2.41838 D11 2.73959 -0.00468 0.00000 -0.01057 -0.01050 2.72909 D12 -0.44014 0.00273 0.00000 0.06463 0.06474 -0.37540 D13 -0.48282 0.01192 0.00000 0.01463 0.01466 -0.46816 D14 2.16473 0.00465 0.00000 0.05575 0.05566 2.22039 D15 2.69817 0.00435 0.00000 -0.06312 -0.06303 2.63514 D16 -0.93746 -0.00292 0.00000 -0.02200 -0.02203 -0.95949 D17 -1.40530 -0.00261 0.00000 0.07032 0.07057 -1.33473 D18 2.49057 -0.00652 0.00000 0.00891 0.00881 2.49938 D19 2.23977 0.00574 0.00000 0.03537 0.03547 2.27524 D20 -0.14755 0.00183 0.00000 -0.02604 -0.02630 -0.17384 Item Value Threshold Converged? Maximum Force 0.064630 0.000450 NO RMS Force 0.018226 0.000300 NO Maximum Displacement 0.190926 0.001800 NO RMS Displacement 0.069065 0.001200 NO Predicted change in Energy=-6.859458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 20:50:06 2008, MaxMem= 209715200 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268529 0.304344 0.974786 2 6 0 1.080834 -0.638467 2.029409 3 6 0 0.178794 0.199173 2.805876 4 6 0 -0.862450 1.062652 2.414266 5 6 0 -0.856337 1.691478 1.113937 6 6 0 0.241947 0.615926 0.049498 7 1 0 0.470671 1.310651 -0.737621 8 1 0 -0.392532 -0.196611 -0.241479 9 1 0 2.136414 0.945865 0.957223 10 1 0 1.982553 -0.826494 2.600857 11 1 0 0.387630 0.153374 3.861969 12 1 0 -1.811389 0.888375 2.901011 13 1 0 -0.212558 2.532083 0.918264 14 1 0 -1.800309 1.819527 0.596350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427008 0.000000 3 C 2.133418 1.455410 0.000000 4 C 2.681083 2.611183 1.408241 0.000000 5 C 2.541370 3.165339 2.482162 1.444408 0.000000 6 C 1.416726 2.489434 2.788420 2.647901 1.869778 7 H 2.140459 3.439159 3.725176 3.431196 2.309599 8 H 2.118816 2.742805 3.125608 2.976499 2.370053 9 H 1.079389 2.184935 2.794161 3.336135 3.088213 10 H 2.105406 1.083976 2.085083 3.420195 4.075587 11 H 3.022350 2.113248 1.077517 2.117860 3.385985 12 H 3.679311 3.384656 2.108288 1.080638 2.179617 13 H 2.675749 3.599986 3.026334 2.195361 1.076734 14 H 3.443364 4.049244 3.379999 2.181114 1.084147 6 7 8 9 10 6 C 0.000000 7 H 1.074482 0.000000 8 H 1.071190 1.806409 0.000000 9 H 2.126459 2.404218 3.022864 0.000000 10 H 3.408771 4.242477 3.757214 2.422078 0.000000 11 H 3.843190 4.743670 4.191590 3.481930 2.257061 12 H 3.524421 4.315757 3.614636 4.400769 4.174310 13 H 2.152437 2.168099 2.970381 2.834656 4.350824 14 H 2.432798 2.682495 2.597808 4.048617 5.032844 11 12 13 14 11 H 0.000000 12 H 2.509851 0.000000 13 H 3.831955 3.031390 0.000000 14 H 4.269356 2.485685 1.769835 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638055 -1.064009 0.274964 2 6 0 -1.578249 -0.163035 -0.308674 3 6 0 -0.835583 1.044832 0.019536 4 6 0 0.544035 1.326621 -0.000275 5 6 0 1.519299 0.275414 0.173327 6 6 0 0.634929 -1.302788 -0.299152 7 1 0 1.274152 -2.021127 0.180322 8 1 0 0.674547 -1.312995 -1.369561 9 1 0 -0.792689 -1.453741 1.269589 10 1 0 -2.533814 -0.150970 0.202944 11 1 0 -1.478638 1.837722 0.364280 12 1 0 0.825172 2.206761 -0.560717 13 1 0 1.712451 -0.132585 1.150867 14 1 0 2.440560 0.324728 -0.396078 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3510128 4.6118950 2.7150032 Leave Link 202 at Fri Nov 21 20:50:08 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6769099037 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 20:50:10 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.748D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 20:50:12 2008, MaxMem= 209715200 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 20:50:14 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.125656829087 Leave Link 401 at Fri Nov 21 20:50:17 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 20:50:20 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.874046 CU -2.171709 UV -0.612594 TOTAL -228.396299 WARNING! : large rotation I J = 24 23 Step scaled by 0.3427680391058470 ITN= 1 MaxIt= 64 E= -224.7379502644 DE=-2.25D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 23 Step scaled by 0.7256967348197954 ITN= 2 MaxIt= 64 E= -225.3266968513 DE=-5.89D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 25 22 Step scaled by 0.4261414315848691 ITN= 3 MaxIt= 64 E= -226.3122298849 DE=-9.86D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 0.3358741613627761 ITN= 4 MaxIt= 64 E= -227.2071864400 DE=-8.95D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 20 16 Step scaled by 0.8089077586168338 ITN= 5 MaxIt= 64 E= -227.8513010394 DE=-6.44D-01 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -228.5301792776 DE=-6.79D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 21 Step scaled by 0.4151446749232673 ITN= 7 MaxIt= 64 E= -228.9674557692 DE=-4.37D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 27 21 Step scaled by 0.6604159459226854 ITN= 8 MaxIt= 64 E= -229.4328505381 DE=-4.65D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 21 Step scaled by 0.7896017421373063 ITN= 9 MaxIt= 64 E= -229.9962277020 DE=-5.63D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 21 Step scaled by 7.5533042852008725E-002 ITN= 10 MaxIt= 64 E= -230.3703807952 DE=-3.74D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 26 21 Step scaled by 0.6834546873166927 ITN= 11 MaxIt= 64 E= -230.5152503026 DE=-1.45D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 83 21 Step scaled by 0.9590296492893566 ITN= 12 MaxIt= 64 E= -230.9103494501 DE=-3.95D-01 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.2014570834 DE=-2.91D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 0.1661955864614372 ITN= 14 MaxIt= 64 E= -231.3592772720 DE=-1.58D-01 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.4335331196 DE=-7.43D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 77 21 Step scaled by 0.7965751769175053 ITN= 16 MaxIt= 64 E= -231.5417715485 DE=-1.08D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 77 21 Step scaled by 0.8999151981329614 ITN= 17 MaxIt= 64 E= -231.6000572580 DE=-5.83D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 77 21 Step scaled by 0.7688214912161787 ITN= 18 MaxIt= 64 E= -231.6257996074 DE=-2.57D-02 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.6463916971 DE=-2.06D-02 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.6538197158 DE=-7.43D-03 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.6612006452 DE=-7.38D-03 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -231.6661590655 DE=-4.96D-03 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -231.6704446384 DE=-4.29D-03 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -231.6722984774 DE=-1.85D-03 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -231.6735469815 DE=-1.25D-03 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -231.6744241309 DE=-8.77D-04 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -231.6757952896 DE=-1.37D-03 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -231.6785214663 DE=-2.73D-03 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -231.6821089611 DE=-3.59D-03 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -231.6849610738 DE=-2.85D-03 Acc= 1.00D-08 Lan= 0 ITN= 31 MaxIt= 64 E= -231.6875220952 DE=-2.56D-03 Acc= 1.00D-08 Lan= 0 ITN= 32 MaxIt= 64 E= -231.6893756526 DE=-1.85D-03 Acc= 1.00D-08 Lan= 0 ITN= 33 MaxIt= 64 E= -231.6910266943 DE=-1.65D-03 Acc= 1.00D-08 Lan= 0 ITN= 34 MaxIt= 64 E= -231.6923255414 DE=-1.30D-03 Acc= 1.00D-08 Lan= 0 ITN= 35 MaxIt= 64 E= -231.6932080681 DE=-8.83D-04 Acc= 1.00D-08 Lan= 0 ITN= 36 MaxIt= 64 E= -231.6937202105 DE=-5.12D-04 Acc= 1.00D-08 Lan= 0 ITN= 37 MaxIt= 64 E= -231.6939901140 DE=-2.70D-04 Acc= 1.00D-08 Lan= 0 ITN= 38 MaxIt= 64 E= -231.6941228248 DE=-1.33D-04 Acc= 1.00D-08 Lan= 0 ITN= 39 MaxIt= 64 E= -231.6941879949 DE=-6.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 40 MaxIt= 64 E= -231.6942181332 DE=-3.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 41 MaxIt= 64 E= -231.6942323119 DE=-1.42D-05 Acc= 1.00D-08 Lan= 0 ITN= 42 MaxIt= 64 E= -231.6942387740 DE=-6.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 43 MaxIt= 64 E= -231.6942420324 DE=-3.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 44 MaxIt= 64 E= -231.6942437533 DE=-1.72D-06 Acc= 1.00D-08 Lan= 0 ITN= 45 MaxIt= 64 E= -231.6942447477 DE=-9.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 46 MaxIt= 64 E= -231.6942453630 DE=-6.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 47 MaxIt= 64 E= -231.6942457721 DE=-4.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 48 MaxIt= 64 E= -231.6942460551 DE=-2.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 49 MaxIt= 64 E= -231.6942462574 DE=-2.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 50 MaxIt= 64 E= -231.6942464037 DE=-1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 51 MaxIt= 64 E= -231.6942465105 DE=-1.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 52 MaxIt= 64 E= -231.6942465885 DE=-7.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 53 MaxIt= 64 E= -231.6942466455 DE=-5.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 54 MaxIt= 64 E= -231.6942466869 DE=-4.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 55 MaxIt= 64 E= -231.6942467170 DE=-3.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 56 MaxIt= 64 E= -231.6942467388 DE=-2.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 57 MaxIt= 64 E= -231.6942467545 DE=-1.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 58 MaxIt= 64 E= -231.6942467658 DE=-1.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 59 MaxIt= 64 E= -231.6942467739 DE=-8.11D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.6961836377 ( 69) 0.6553320 ( 33)-0.6362202 ( 70)-0.1937936 ( 31)-0.1735303 ( 68)-0.1381631 ( 49) 0.1184800 ( 110)-0.1145963 ( 111)-0.0976256 ( 90)-0.0936687 ( 50)-0.0844366 ( 62) 0.0459135 ( 101)-0.0454249 ( 112)-0.0430751 ( 91) 0.0404468 ( 48) 0.0374470 ( 32)-0.0370857 ( 89)-0.0345906 ( 128)-0.0338463 ( 67) 0.0332290 ( 141) 0.0298279 ( 20)-0.0296515 ( 146)-0.0290264 ( 88) 0.0279992 ( 58)-0.0274003 ( 157) 0.0258428 ( 47)-0.0255487 ( 127) 0.0252860 ( 11) 0.0210116 ( 95)-0.0189727 ( 137)-0.0189332 ( 103) 0.0173264 ( 142)-0.0169376 ( 30) 0.0157889 ( 85)-0.0153509 ( 109)-0.0152490 ( 27)-0.0141623 ( 129)-0.0137288 ( 64)-0.0135697 ( 60) 0.0124703 ( 158)-0.0119974 ( 131) 0.0114086 ( 24)-0.0111612 ( 159)-0.0107239 ( 100) 0.0105465 ( 164)-0.0104016 ( 119)-0.0100514 ( 136) 0.0096408 ( 152)-0.0088992 ( 19) 0.0087770 ( 120) 0.0087442 ( ( 2) EIGENVALUE -231.6942467798 ( 33) 0.6524819 ( 69) 0.6211928 ( 31)-0.1958153 ( 20)-0.1799417 ( 50) 0.1396598 ( 110)-0.1221056 ( 68) 0.1187730 ( 111) 0.1049442 ( 70) 0.1022421 ( 112)-0.0850022 ( 130) 0.0694467 ( 32)-0.0654998 ( 90)-0.0606004 ( 91)-0.0476809 ( 11) 0.0465819 ( 64)-0.0447494 ( 62)-0.0440333 ( 88)-0.0400413 ( 101)-0.0398888 ( 107) 0.0381601 ( 128)-0.0368952 ( 106) 0.0330324 ( 67) 0.0315374 ( 58) 0.0245306 ( 142) 0.0244294 ( 86)-0.0242952 ( 48) 0.0234155 ( 95) 0.0219191 ( 141) 0.0218349 ( 154) 0.0215391 ( 43) 0.0213826 ( 85) 0.0179368 ( 126) 0.0178828 ( 108)-0.0173697 ( 30)-0.0164651 ( 60) 0.0154579 ( 146)-0.0151806 ( 87)-0.0151386 ( 129) 0.0149300 ( 143) 0.0145320 ( 113)-0.0140441 ( 63)-0.0130473 ( 122)-0.0130292 ( 28)-0.0129160 ( 44) 0.0127074 ( 131) 0.0122635 ( 157) 0.0121341 ( 136)-0.0120628 ( 158)-0.0115974 ( 10) 0.0113334 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197459D+01 2 -0.331474D-01 0.223170D-01 3 0.723560D-03 -0.134703D-01 0.186143D+01 4 -0.847164D-02 0.259087D-02 0.886371D-01 0.602252D+00 5 0.344027D-01 0.734362D-02 -0.837765D-01 0.100339D+00 0.195020D+00 6 0.208203D-01 0.628758D-02 0.120444D+00 0.122130D+01 -0.233759D+00 6 6 0.134438D+01 Density Matrix for State 1 1 2 3 4 5 1 0.197863D+01 2 0.331474D-01 0.175574D-01 3 -0.723294D-03 0.134703D-01 0.186201D+01 4 0.847177D-02 -0.259093D-02 -0.886373D-01 0.542867D+00 5 -0.344028D-01 -0.734378D-02 0.837766D-01 -0.100340D+00 0.174833D+00 6 -0.208202D-01 -0.628761D-02 -0.120445D+00 -0.122130D+01 0.233759D+00 6 6 0.142410D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197661D+01 2 -0.382636D-07 0.199372D-01 3 0.132588D-06 0.315403D-07 0.186172D+01 4 0.629208D-07 -0.326281D-07 -0.743594D-07 0.572560D+00 5 -0.359445D-08 -0.768946D-07 0.669479D-07 -0.275771D-06 0.184927D+00 6 0.659814D-07 -0.148143D-07 -0.140210D-06 0.393842D-06 -0.648786D-07 6 6 0.138424D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 21 20:58:44 2008, MaxMem= 209715200 cpu: 997.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 20:58:46 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 20:58:48 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0019369 Angle of DC (L=0.0868) and GD (L=0.2596) is 109.07 degs Angle of GriVec(L=0.1350) and GrOthr(L=0.2450) is 80.57 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.0718330677 -0.5484958976 -0.0646411232 0.2644887536 0.2637133664 0.4509216792 -0.3794486559 0.1935330060 -0.1104801092 0.0254472547 0.0035443044 -0.0735206131 0.0653379713 -0.2120964650 -0.0590943316 0.1554896159 0.1884380024 0.0291418878 -0.0019190446 -0.0122193601 -0.0121740085 0.0063584401 -0.0218686492 -0.0135821495 -0.0355300061 0.0042007155 -0.0275294487 -0.0406595213 -0.0137333481 -0.0948342545 0.0135653799 0.0788294104 -0.0970335387 0.0068181093 0.0284370233 0.0415280127 -0.0071484952 0.0226379498 0.0201964317 -0.0009667340 0.0250799418 0.0111015656 Unit Gradient Difference -0.3489800904 0.1985836613 0.0153117508 0.0285670800 -0.3752870958 0.1719859624 0.3775035185 0.3133999940 -0.1489470057 -0.3199340305 0.0505930603 0.0024804480 0.0111083923 -0.3130302100 -0.1127942207 0.3196816627 0.1940329101 -0.0185766401 -0.0164703964 -0.0242630106 -0.0076088603 -0.0152209577 -0.0267362768 0.0029852313 -0.0513638392 -0.1086387167 -0.0434796982 0.0074175105 -0.0293091200 0.0489819054 -0.0094739330 0.0214342091 -0.0532730044 0.0114363826 0.0659442146 0.1113114390 0.0203663209 0.0601315434 0.0403615593 -0.0146376203 -0.0268551631 -0.0087388668 Gradient of iOther State 0.0685749819 0.0209975785 -0.0076890758 -0.0158327498 0.0523032030 -0.0685195055 -0.0315582482 -0.0852878240 0.0315669955 0.0461973540 -0.0128349322 0.0095675225 0.0094830514 0.1191018437 0.0365896349 -0.0967834507 -0.0835370908 0.0016234087 0.0068453068 0.0126021712 0.0044531942 0.0027854665 0.0098035241 0.0047207475 0.0142009905 0.0173177366 0.0087314330 0.0025817834 0.0051427244 0.0050690677 0.0011021959 -0.0116511299 0.0173051904 -0.0031251290 -0.0139233053 -0.0276345894 -0.0077509889 -0.0284671424 -0.0150271181 0.0032794363 -0.0015673569 -0.0007569057 Gradient of iVec State. -0.0220150423 0.0725469339 -0.0037143738 -0.0084171621 -0.0451157273 -0.0238745159 0.0664360324 -0.0039338619 -0.0070974247 -0.0368527465 0.0002982713 0.0102114098 0.0123666243 0.0378438721 0.0073099382 -0.0137988612 -0.0331690425 -0.0031988099 0.0025698377 0.0063038557 0.0024780476 -0.0011656670 0.0028631856 0.0054956690 0.0008677043 -0.0108832532 -0.0025552479 0.0045072584 -0.0024654858 0.0177840394 -0.0013570958 -0.0060871290 0.0034763134 -0.0001564147 0.0031948289 0.0012601993 -0.0024641959 -0.0128578910 -0.0045498595 -0.0005202715 -0.0085385565 -0.0030253851 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1350) and UGrDif(L=1.0000) is 68.57 degs Angle of Force (L=0.1350) and DerCp (L=1.0000) is 144.06 degs Projected Gradient of iVec State. -0.0126590166 0.0028176371 -0.0115331400 0.0190771822 0.0022051424 0.0169218430 0.0063585707 0.0017634411 -0.0118269174 -0.0182981868 -0.0018088085 0.0020549340 0.0189589460 0.0300997607 0.0064133341 -0.0125685676 -0.0221433451 0.0009016417 0.0031721698 0.0061647904 0.0015228371 0.0002796105 0.0017916054 0.0038642584 -0.0004825461 -0.0050679834 -0.0034199263 -0.0003016370 -0.0025212078 0.0050057870 0.0005923953 0.0014704149 -0.0045007895 0.0000248053 0.0030511151 0.0003102978 -0.0042494914 -0.0133487330 -0.0043327844 0.0000957657 -0.0044738294 -0.0013813756 Projected Ivec Gradient: RMS= 0.00957 MAX= 0.03010 Scale Factor used = 0.004 Gradient Used -0.0140108664 0.0035868938 -0.0114738266 0.0191878429 0.0007513868 0.0175880678 0.0078209121 0.0029774637 -0.0124038958 -0.0195375203 -0.0016128254 0.0020645425 0.0190019768 0.0288871706 0.0059764013 -0.0113302116 -0.0213917167 0.0008296811 0.0031083682 0.0060708024 0.0014933626 0.0002206488 0.0016880367 0.0038758223 -0.0006815151 -0.0054888189 -0.0035883543 -0.0002729037 -0.0026347430 0.0051955290 0.0005556960 0.0015534449 -0.0047071539 0.0000691066 0.0033065643 0.0007414867 -0.0041705980 -0.0131158005 -0.0041764351 0.0000390637 -0.0045778586 -0.0014152275 Leave Link 1003 at Fri Nov 21 20:59:54 2008, MaxMem= 209715200 cpu: 123.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603043 0.017225876 -0.006612443 2 6 0.002624250 -0.025634908 0.003747375 3 6 0.013655807 0.004562425 0.004073304 4 6 -0.014562653 0.010591482 -0.008020467 5 6 0.023445208 -0.019334571 -0.017543025 6 6 -0.018615071 0.008524648 0.012941295 7 1 0.004222011 -0.003703333 -0.004148092 8 1 -0.001225454 -0.003335575 -0.002300512 9 1 -0.001164503 0.003784377 0.005271651 10 1 -0.004493603 -0.003619259 0.000847561 11 1 0.003846455 0.003174386 0.000085699 12 1 0.001296916 -0.000960319 -0.002980561 13 1 -0.006940395 0.007174745 0.010354452 14 1 -0.001485925 0.001550025 0.004283764 ------------------------------------------------------------------- Cartesian Forces: Max 0.025634908 RMS 0.009586233 Leave Link 716 at Fri Nov 21 20:59:56 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075564360 RMS 0.015731897 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 Eigenvalues --- 0.00884 0.01834 0.01903 0.02089 0.02203 Eigenvalues --- 0.02473 0.02703 0.05144 0.05712 0.07531 Eigenvalues --- 0.09753 0.13967 0.14692 0.15858 0.15939 Eigenvalues --- 0.15998 0.16003 0.16687 0.17361 0.21352 Eigenvalues --- 0.27547 0.30841 0.35166 0.35420 0.35761 Eigenvalues --- 0.36095 0.36162 0.36484 0.36502 0.36671 Eigenvalues --- 0.40921 0.42629 0.45078 0.62887 0.67293 Eigenvalues --- 1.103251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 68.11 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.09922252 RMS(Int)= 0.00301430 Iteration 2 RMS(Cart)= 0.00354151 RMS(Int)= 0.00138035 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00138033 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69666 0.00875 0.00000 0.00825 0.00825 2.70490 R2 2.67722 0.00741 0.00000 0.03155 0.03155 2.70877 R3 2.03975 0.00122 0.00000 -0.00535 -0.00535 2.03440 R4 2.75033 -0.01323 0.00000 0.01558 0.01558 2.76591 R5 2.04842 -0.00267 0.00000 0.00253 0.00253 2.05095 R6 2.66119 0.00197 0.00000 -0.00928 -0.00928 2.65191 R7 2.03621 0.00070 0.00000 -0.00386 -0.00386 2.03235 R8 2.72954 -0.00193 0.00000 0.02135 0.02135 2.75089 R9 2.04211 -0.00233 0.00000 0.00346 0.00346 2.04557 R10 2.03473 -0.00042 0.00000 -0.00179 -0.00179 2.03294 R11 2.04874 -0.00057 0.00000 -0.00356 -0.00356 2.04518 R12 2.03048 0.00154 0.00000 -0.00032 -0.00032 2.03015 R13 2.02426 0.00389 0.00000 -0.00169 -0.00169 2.02256 A1 2.13256 -0.01632 0.00000 0.01207 0.01203 2.14459 A2 2.10651 0.00600 0.00000 -0.00699 -0.00703 2.09948 A3 2.02783 0.00904 0.00000 -0.00809 -0.00813 2.01970 A4 1.66649 -0.07556 0.00000 -0.07591 -0.07591 1.59059 A5 1.97664 0.02399 0.00000 0.02581 0.02531 2.00196 A6 1.91151 0.02031 0.00000 0.00290 0.00331 1.91482 A7 2.29535 -0.04789 0.00000 -0.03104 -0.03143 2.26392 A8 1.95877 0.02327 0.00000 0.01608 0.01569 1.97446 A9 2.02853 0.02452 0.00000 0.01343 0.01305 2.04158 A10 2.11082 -0.02398 0.00000 -0.01841 -0.01863 2.09220 A11 2.00991 0.00935 0.00000 0.00395 0.00367 2.01358 A12 2.07079 0.01202 0.00000 0.03119 0.03103 2.10182 A13 2.10135 -0.01117 0.00000 -0.00815 -0.00825 2.09310 A14 2.06863 -0.00376 0.00000 -0.00574 -0.00584 2.06279 A15 1.91944 0.00375 0.00000 -0.00112 -0.00124 1.91820 A16 2.05601 -0.00447 0.00000 -0.04354 -0.04785 2.00816 A17 2.02616 -0.00027 0.00000 -0.02394 -0.02827 1.99788 A18 2.00153 -0.00019 0.00000 -0.04555 -0.05190 1.94963 D1 -1.23432 0.00156 0.00000 0.04151 0.04128 -1.19305 D2 3.05932 0.01032 0.00000 0.06954 0.06977 3.12908 D3 1.70695 -0.00519 0.00000 0.02225 0.02202 1.72897 D4 -0.28260 0.00357 0.00000 0.05028 0.05051 -0.23209 D5 -3.10504 0.00245 0.00000 0.05490 0.05279 -3.05225 D6 -0.63354 -0.00479 0.00000 -0.12742 -0.12530 -0.75884 D7 0.22841 0.00908 0.00000 0.07336 0.07124 0.29965 D8 2.69991 0.00184 0.00000 -0.10896 -0.10685 2.59306 D9 0.68611 -0.00373 0.00000 0.01363 0.01336 0.69946 D10 -2.41838 -0.00125 0.00000 0.06670 0.06642 -2.35197 D11 2.72909 -0.00527 0.00000 0.00891 0.00919 2.73827 D12 -0.37540 -0.00279 0.00000 0.06198 0.06225 -0.31316 D13 -0.46816 -0.00291 0.00000 -0.05053 -0.05043 -0.51859 D14 2.22039 -0.00529 0.00000 -0.00321 -0.00332 2.21707 D15 2.63514 -0.00557 0.00000 -0.10530 -0.10518 2.52996 D16 -0.95949 -0.00795 0.00000 -0.05798 -0.05808 -1.01756 D17 -1.33473 -0.01378 0.00000 0.01246 0.01264 -1.32209 D18 2.49938 0.00225 0.00000 0.03636 0.03647 2.53585 D19 2.27524 -0.01021 0.00000 -0.02903 -0.02914 2.24610 D20 -0.17384 0.00582 0.00000 -0.00513 -0.00531 -0.17915 Item Value Threshold Converged? Maximum Force 0.075564 0.000450 NO RMS Force 0.015732 0.000300 NO Maximum Displacement 0.223853 0.001800 NO RMS Displacement 0.099727 0.001200 NO Predicted change in Energy=-1.190688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 20:59:58 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210719 0.321658 1.012959 2 6 0 1.092458 -0.672299 2.036136 3 6 0 0.193347 0.187152 2.807646 4 6 0 -0.845461 1.022010 2.368068 5 6 0 -0.776152 1.632098 1.048193 6 6 0 0.123489 0.686144 0.152858 7 1 0 0.373189 1.382809 -0.625892 8 1 0 -0.441372 -0.141713 -0.222794 9 1 0 2.066766 0.973907 0.985879 10 1 0 2.001483 -0.851961 2.601207 11 1 0 0.436730 0.221290 3.854661 12 1 0 -1.801992 0.865110 2.849907 13 1 0 -0.123084 2.469818 0.877787 14 1 0 -1.698323 1.765853 0.497732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431373 0.000000 3 C 2.067375 1.463654 0.000000 4 C 2.560213 2.595456 1.403331 0.000000 5 C 2.380367 3.126975 2.474564 1.455706 0.000000 6 C 1.433419 2.516148 2.702179 2.441071 1.582974 7 H 2.124460 3.439071 3.640209 3.252550 2.045896 8 H 2.114522 2.781532 3.113612 2.868816 2.207689 9 H 1.076559 2.182272 2.729014 3.223946 2.918781 10 H 2.127257 1.085316 2.095646 3.416316 4.037035 11 H 2.946931 2.129674 1.075473 2.120171 3.367153 12 H 3.570174 3.376935 2.107793 1.082468 2.210608 13 H 2.532171 3.562613 3.005835 2.199753 1.075784 14 H 3.288416 4.012447 3.377338 2.186054 1.082265 6 7 8 9 10 6 C 0.000000 7 H 1.074311 0.000000 8 H 1.070294 1.774871 0.000000 9 H 2.133790 2.373439 2.999376 0.000000 10 H 3.447759 4.249671 3.800917 2.438717 0.000000 11 H 3.744002 4.629095 4.186701 3.384281 2.274086 12 H 3.318671 4.132869 3.508057 4.295780 4.180504 13 H 1.941086 1.920657 2.851785 2.654219 4.303275 14 H 2.145626 2.387555 2.395390 3.878320 4.996611 11 12 13 14 11 H 0.000000 12 H 2.536910 0.000000 13 H 3.772406 3.046814 0.000000 14 H 4.267680 2.520875 1.766744 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459699 -1.084725 0.255695 2 6 0 -1.566613 -0.390958 -0.329332 3 6 0 -0.986797 0.902253 0.036322 4 6 0 0.348998 1.330236 -0.006347 5 6 0 1.425206 0.366671 0.173651 6 6 0 0.864430 -1.038715 -0.291350 7 1 0 1.580795 -1.673167 0.196950 8 1 0 0.907964 -1.138754 -1.356069 9 1 0 -0.542773 -1.504629 1.243500 10 1 0 -2.511530 -0.527530 0.186800 11 1 0 -1.702280 1.578935 0.468559 12 1 0 0.523499 2.252612 -0.545336 13 1 0 1.649188 -0.010468 1.155949 14 1 0 2.341994 0.514431 -0.382195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9545537 4.6375974 2.8705321 Leave Link 202 at Fri Nov 21 21:00:00 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.3989968256 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 21:00:02 2008, MaxMem= 209715200 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.257D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 21:00:05 2008, MaxMem= 209715200 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 21:00:07 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.140038864236 Leave Link 401 at Fri Nov 21 21:00:10 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 21:00:13 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.007563 CU -0.026847 UV -0.008986 TOTAL -231.673748 ITN= 1 MaxIt= 64 E= -231.6303525911 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.6663358863 DE=-3.60D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.6832457532 DE=-1.69D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.6896217580 DE=-6.38D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.6917166386 DE=-2.09D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.6927439784 DE=-1.03D-03 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.6930578678 DE=-3.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.6931120084 DE=-5.41D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.6931549309 DE=-4.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.6931493889 DE= 5.54D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.6931426211 DE= 6.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.6931392046 DE= 3.42D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.6931368347 DE= 2.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.6931355666 DE= 1.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.6931347846 DE= 7.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.6931343613 DE= 4.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.6931341131 DE= 2.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.6931339794 DE= 1.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.6931339042 DE= 7.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.6931338646 DE= 3.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.6931338436 DE= 2.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -231.6931338333 DE= 1.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -231.6931338284 DE= 4.90D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7129011282 ( 69) 0.8175886 ( 33)-0.3418392 ( 31)-0.2214562 ( 49) 0.1932687 ( 70) 0.1732904 ( 110)-0.1434378 ( 90) 0.1395914 ( 20)-0.0948141 ( 68) 0.0903597 ( 50) 0.0888366 ( 101)-0.0566793 ( 91)-0.0531485 ( 48)-0.0528969 ( 111)-0.0528803 ( 67) 0.0491657 ( 89)-0.0471203 ( 128) 0.0445928 ( 146)-0.0372456 ( 141) 0.0355250 ( 32) 0.0317936 ( 127)-0.0315897 ( 47)-0.0314611 ( 112) 0.0269256 ( 157) 0.0268298 ( 62) 0.0256126 ( 58)-0.0191438 ( 130) 0.0177601 ( 137) 0.0173820 ( 11)-0.0167016 ( 103)-0.0165544 ( 60) 0.0160455 ( 64)-0.0160313 ( 108) 0.0152697 ( 131)-0.0150998 ( 24)-0.0150835 ( 158)-0.0149153 ( 109) 0.0144245 ( 27) 0.0140457 ( 80)-0.0136668 ( 126)-0.0125246 ( 142)-0.0121906 ( 78) 0.0119060 ( 120)-0.0118294 ( 164)-0.0115281 ( 88)-0.0113101 ( 95) 0.0110702 ( 135) 0.0107976 ( 152) 0.0106026 ( 129)-0.0100642 ( 119) 0.0099622 ( ( 2) EIGENVALUE -231.6931338264 ( 33) 0.8186680 ( 69) 0.3221509 ( 20)-0.2554556 ( 50)-0.2057506 ( 111) 0.1321947 ( 31)-0.1321877 ( 68)-0.1082218 ( 130) 0.1002702 ( 112) 0.0919435 ( 91) 0.0896386 ( 70)-0.0785088 ( 32) 0.0632468 ( 110)-0.0614217 ( 90) 0.0602425 ( 88) 0.0571769 ( 62)-0.0557326 ( 49)-0.0411137 ( 106)-0.0392806 ( 64)-0.0345160 ( 107)-0.0331156 ( 142) 0.0297451 ( 58) 0.0280012 ( 95)-0.0279863 ( 89) 0.0272386 ( 43) 0.0271693 ( 154) 0.0246748 ( 11) 0.0245973 ( 86)-0.0242601 ( 48)-0.0239595 ( 128) 0.0237150 ( 85)-0.0215263 ( 126)-0.0209796 ( 141) 0.0207879 ( 101)-0.0196177 ( 129) 0.0185592 ( 44) 0.0184278 ( 122) 0.0184243 ( 67) 0.0182645 ( 30)-0.0174612 ( 87) 0.0163310 ( 136)-0.0153586 ( 84) 0.0150030 ( 159) 0.0140704 ( 57) 0.0140562 ( 137)-0.0136808 ( 82) 0.0133245 ( 108) 0.0130071 ( 27)-0.0128156 ( 143) 0.0127502 ( 63) 0.0126465 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197200D+01 2 -0.159800D-01 0.239122D-01 3 0.132832D-01 -0.766706D-02 0.183599D+01 4 -0.219249D-01 -0.412175D-02 -0.269024D+00 0.909657D+00 5 -0.380184D-01 -0.944641D-02 0.464332D-01 0.480314D-01 0.213349D+00 6 -0.283572D-01 -0.332181D-02 -0.127284D+00 0.798540D+00 -0.432544D+00 6 6 0.104509D+01 Density Matrix for State 1 1 2 3 4 5 1 0.197798D+01 2 0.159802D-01 0.174720D-01 3 -0.132837D-01 0.766677D-02 0.185986D+01 4 0.219250D-01 0.412149D-02 0.269024D+00 0.268256D+00 5 0.380183D-01 0.944616D-02 -0.464329D-01 -0.480306D-01 0.221892D+00 6 0.283575D-01 0.332194D-02 0.127284D+00 -0.798541D+00 0.432544D+00 6 6 0.165454D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197499D+01 2 0.110330D-06 0.206921D-01 3 -0.216201D-06 -0.145398D-06 0.184793D+01 4 0.637483D-07 -0.129404D-06 -0.252907D-07 0.588957D+00 5 -0.868588D-07 -0.128511D-06 0.129683D-06 0.416138D-06 0.217620D+00 6 0.121658D-06 0.658920D-07 -0.974732D-07 -0.564966D-06 0.381371D-07 6 6 0.134981D+01 MCSCF converged. Leave Link 510 at Fri Nov 21 21:06:55 2008, MaxMem= 209715200 cpu: 794.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 21:06:57 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 21:07:00 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0197673 Angle of DC (L=0.0883) and GD (L=0.2430) is 96.13 degs Angle of GriVec(L=0.1789) and GrOthr(L=0.1903) is 82.29 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.0606918748 -0.4681146370 -0.1403364940 0.2877918660 0.1380738486 0.5349270120 -0.2080541230 0.3455454573 -0.1716990490 -0.1127360730 -0.0516792253 -0.0170152872 0.0410129179 -0.1792967574 -0.1071936224 0.1607387434 0.1883799754 0.0509834713 -0.0001690305 -0.0235633996 -0.0060873939 0.0017484121 -0.0144937924 -0.0097247297 -0.0412101378 -0.0665748572 -0.0432099904 -0.0289329600 -0.0314369977 -0.0607109258 -0.0223436065 0.1017172395 -0.1360449454 0.0009188502 0.0418764954 0.0756157644 -0.0129581597 0.0147800231 0.0261677382 -0.0051148244 0.0047866272 0.0043284519 Unit Gradient Difference -0.3515990685 0.3314327117 -0.0122086280 0.0395934036 -0.4754024230 0.0610630374 0.4960990126 0.3326832762 -0.0911087592 -0.2798656356 -0.0355139638 0.0231985205 -0.0090062685 -0.1262242768 -0.0949522934 0.1386773470 0.0969275733 -0.0100954649 -0.0100311818 -0.0148229101 0.0019208465 -0.0118157671 -0.0071457593 0.0101022227 -0.0142130516 -0.1135732143 -0.0350947043 0.0194243649 -0.0342355376 0.0658023955 -0.0236839931 -0.0092955149 -0.0340660904 0.0033761879 0.0532051447 0.0923538573 0.0071407333 0.0264430247 0.0267380033 -0.0040960831 -0.0244781309 -0.0036529432 Gradient of iOther State 0.0739252663 0.0213643548 -0.0090658922 -0.0218611053 0.0538024951 -0.0525681734 -0.0303445490 -0.0725205307 0.0258556457 0.0321375999 -0.0207620378 0.0052137847 -0.0089839612 0.0688602208 0.0387874699 -0.0551261104 -0.0399158768 0.0070648314 0.0071393692 0.0243869606 0.0068075090 0.0028458708 0.0049456450 0.0080489042 0.0090982506 0.0201444898 0.0060504207 -0.0011154188 0.0080593200 0.0032278195 0.0059367476 -0.0095917427 0.0147323639 -0.0031265324 -0.0109948049 -0.0275168157 -0.0080857243 -0.0377952008 -0.0216482350 -0.0024397031 -0.0099832926 -0.0049896328 Gradient of iVec State. -0.0115213114 0.1019100487 -0.0120328667 -0.0122390069 -0.0617311160 -0.0377284652 0.0902188046 0.0083290789 0.0037141431 -0.0358761206 -0.0293927394 0.0108515533 -0.0111726894 0.0381848480 0.0157119010 -0.0214243581 -0.0163602699 0.0046114036 0.0047015637 0.0207846560 0.0072743184 -0.0000256296 0.0032090629 0.0105039743 0.0056441555 -0.0074563867 -0.0024783914 0.0036051441 -0.0002606950 0.0192192996 0.0001809982 -0.0118507644 0.0064535284 -0.0023060418 0.0019352565 -0.0050727259 -0.0063503636 -0.0313689438 -0.0151502915 -0.0034351446 -0.0159320357 -0.0058773811 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1789) and UGrDif(L=1.0000) is 50.88 degs Angle of Force (L=0.1789) and DerCp (L=1.0000) is 127.47 degs Projected Gradient of iVec State. 0.0215502857 0.0135769769 -0.0259246097 0.0146065428 0.0069375400 0.0135840828 0.0116004568 0.0083856360 -0.0046867563 -0.0165617799 -0.0310082530 0.0063824234 -0.0056939687 0.0329197877 0.0147632637 -0.0195837447 -0.0068010006 0.0112978834 0.0058151128 0.0198934767 0.0063952236 0.0014979244 0.0024384008 0.0083059126 0.0027640952 -0.0018842508 -0.0032197153 -0.0017348109 0.0001819980 0.0051883264 0.0004224432 0.0002655635 -0.0045048262 -0.0025870423 0.0004878669 -0.0072667220 -0.0085660595 -0.0327446840 -0.0153202710 -0.0035294549 -0.0126490580 -0.0049942153 Projected Ivec Gradient: RMS= 0.01329 MAX= 0.03292 Scale Factor used = 0.040 Gradient Used 0.0076499559 0.0266800378 -0.0264072730 0.0161718523 -0.0118573064 0.0159981858 0.0312135346 0.0215381375 -0.0082887050 -0.0276261569 -0.0324122835 0.0072995677 -0.0060500279 0.0279295610 0.0110093624 -0.0141011908 -0.0029690074 0.0108987632 0.0054185340 0.0193074589 0.0064711635 0.0010307928 0.0021558960 0.0087053000 0.0022021878 -0.0063743228 -0.0046071705 -0.0009668764 -0.0011714905 0.0077897980 -0.0005138941 -0.0001019310 -0.0058516156 -0.0024535660 0.0025913112 -0.0036155489 -0.0082837534 -0.0316992695 -0.0142631946 -0.0036913920 -0.0136167912 -0.0051386330 Leave Link 1003 at Fri Nov 21 21:08:07 2008, MaxMem= 209715200 cpu: 124.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035242219 0.011487398 -0.009680700 2 6 -0.006961524 -0.020068548 0.014382525 3 6 0.035310097 -0.015818333 0.003139452 4 6 -0.039244795 0.016384535 0.007644438 5 6 0.007126899 -0.009982096 -0.028061261 6 6 -0.015926313 0.000335492 -0.008525351 7 1 0.011016052 -0.011704238 -0.013626146 8 1 -0.003028493 -0.007827842 -0.003323521 9 1 0.000020192 0.003435337 0.007409838 10 1 -0.005643115 -0.005336155 -0.001633676 11 1 0.002945997 0.004917835 0.001285255 12 1 0.002201717 0.003838064 -0.002495752 13 1 -0.015687566 0.021709894 0.023653409 14 1 -0.007371366 0.008628655 0.009831490 ------------------------------------------------------------------- Cartesian Forces: Max 0.039244795 RMS 0.014623748 Leave Link 716 at Fri Nov 21 21:08:09 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.131990486 RMS 0.035125858 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.01187 0.01892 0.01995 0.02130 0.02371 Eigenvalues --- 0.02484 0.03235 0.05157 0.05912 0.07298 Eigenvalues --- 0.09887 0.14634 0.15740 0.15889 0.15980 Eigenvalues --- 0.15983 0.16111 0.17361 0.17817 0.22298 Eigenvalues --- 0.26246 0.35116 0.35253 0.35668 0.36070 Eigenvalues --- 0.36150 0.36440 0.36479 0.36631 0.37437 Eigenvalues --- 0.41166 0.42557 0.48389 0.57550 0.66639 Eigenvalues --- 4.956551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 82.11 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.06509259 RMS(Int)= 0.00413606 Iteration 2 RMS(Cart)= 0.00389356 RMS(Int)= 0.00064822 Iteration 3 RMS(Cart)= 0.00001743 RMS(Int)= 0.00064802 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70490 0.01880 0.00000 0.00627 0.00627 2.71117 R2 2.70877 0.01650 0.00000 0.02799 0.02799 2.73676 R3 2.03440 0.00182 0.00000 -0.00120 -0.00120 2.03320 R4 2.76591 0.03451 0.00000 0.01164 0.01164 2.77754 R5 2.05095 -0.00473 0.00000 0.00115 0.00115 2.05210 R6 2.65191 0.06008 0.00000 -0.00183 -0.00183 2.65008 R7 2.03235 0.00211 0.00000 -0.00074 -0.00074 2.03161 R8 2.75089 0.00300 0.00000 0.01365 0.01365 2.76454 R9 2.04557 -0.00367 0.00000 0.00050 0.00050 2.04607 R10 2.03294 0.00370 0.00000 0.00090 0.00090 2.03384 R11 2.04518 0.00232 0.00000 -0.00151 -0.00151 2.04368 R12 2.03015 0.00479 0.00000 0.00132 0.00132 2.03148 R13 2.02256 0.00890 0.00000 0.00137 0.00137 2.02393 A1 2.14459 -0.00071 0.00000 0.01291 0.01234 2.15693 A2 2.09948 -0.00270 0.00000 -0.00221 -0.00279 2.09669 A3 2.01970 0.00718 0.00000 0.00074 0.00017 2.01986 A4 1.59059 0.13199 0.00000 -0.00236 -0.00237 1.58822 A5 2.00196 -0.02075 0.00000 0.00985 0.00983 2.01179 A6 1.91482 -0.04819 0.00000 0.00875 0.00873 1.92355 A7 2.26392 0.11715 0.00000 -0.00735 -0.00740 2.25652 A8 1.97446 -0.05576 0.00000 0.00754 0.00749 1.98195 A9 2.04158 -0.05992 0.00000 0.00117 0.00112 2.04271 A10 2.09220 0.07318 0.00000 -0.00960 -0.00971 2.08249 A11 2.01358 -0.03489 0.00000 0.00345 0.00332 2.01691 A12 2.10182 -0.02824 0.00000 0.01655 0.01646 2.11828 A13 2.09310 -0.02891 0.00000 -0.03384 -0.03508 2.05802 A14 2.06279 -0.00958 0.00000 -0.01410 -0.01535 2.04744 A15 1.91820 0.00755 0.00000 -0.00891 -0.01060 1.90760 A16 2.00816 -0.01241 0.00000 -0.03518 -0.03666 1.97151 A17 1.99788 -0.00383 0.00000 -0.01957 -0.02104 1.97684 A18 1.94963 -0.00122 0.00000 -0.03293 -0.03536 1.91427 D1 -1.19305 -0.02520 0.00000 0.05176 0.05178 -1.14127 D2 3.12908 -0.03355 0.00000 0.04106 0.04107 -3.11304 D3 1.72897 -0.00332 0.00000 0.11567 0.11566 1.84463 D4 -0.23209 -0.01167 0.00000 0.10497 0.10495 -0.12714 D5 -3.05225 0.02773 0.00000 0.11940 0.11856 -2.93369 D6 -0.75884 0.00932 0.00000 0.01402 0.01496 -0.74388 D7 0.29965 0.00788 0.00000 0.05862 0.05768 0.35733 D8 2.59306 -0.01053 0.00000 -0.04676 -0.04592 2.54714 D9 0.69946 -0.00316 0.00000 0.03480 0.03481 0.73427 D10 -2.35197 -0.01887 0.00000 0.01572 0.01570 -2.33626 D11 2.73827 0.01891 0.00000 0.04626 0.04628 2.78456 D12 -0.31316 0.00320 0.00000 0.02719 0.02718 -0.28598 D13 -0.51859 -0.03623 0.00000 -0.07784 -0.07779 -0.59638 D14 2.21707 -0.01853 0.00000 -0.04724 -0.04727 2.16981 D15 2.52996 -0.01940 0.00000 -0.05791 -0.05788 2.47208 D16 -1.01756 -0.00169 0.00000 -0.02730 -0.02735 -1.04492 D17 -1.32209 -0.01995 0.00000 -0.07899 -0.07843 -1.40052 D18 2.53585 0.02289 0.00000 0.00875 0.00830 2.54415 D19 2.24610 -0.03870 0.00000 -0.10768 -0.10723 2.13887 D20 -0.17915 0.00414 0.00000 -0.01994 -0.02049 -0.19964 Item Value Threshold Converged? Maximum Force 0.131990 0.000450 NO RMS Force 0.035126 0.000300 NO Maximum Displacement 0.165720 0.001800 NO RMS Displacement 0.065302 0.001200 NO Predicted change in Energy=-8.570696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 21:08:13 2008, MaxMem= 209715200 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218962 0.318915 1.011873 2 6 0 1.101667 -0.669223 2.045392 3 6 0 0.196325 0.200530 2.809746 4 6 0 -0.864003 0.997500 2.354593 5 6 0 -0.767239 1.637429 1.042611 6 6 0 0.115048 0.733896 0.171314 7 1 0 0.428068 1.324207 -0.670826 8 1 0 -0.490280 -0.082825 -0.165771 9 1 0 2.120656 0.898442 0.918540 10 1 0 2.008717 -0.857113 2.612124 11 1 0 0.440670 0.262526 3.854855 12 1 0 -1.823049 0.809772 2.820745 13 1 0 -0.192923 2.544377 0.965482 14 1 0 -1.680826 1.743445 0.473671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434690 0.000000 3 C 2.071750 1.469813 0.000000 4 C 2.569459 2.595656 1.402363 0.000000 5 C 2.384202 3.133532 2.473035 1.462932 0.000000 6 C 1.448231 2.540536 2.693029 2.407226 1.534262 7 H 2.113670 3.435890 3.664797 3.305956 2.112518 8 H 2.114178 2.787005 3.066825 2.767490 2.120416 9 H 1.075925 2.183050 2.786896 3.313647 2.983527 10 H 2.137185 1.085923 2.107707 3.429058 4.048709 11 H 2.948129 2.139913 1.075082 2.119704 3.355312 12 H 3.573065 3.367872 2.109306 1.082732 2.227445 13 H 2.635954 3.628966 3.007730 2.184675 1.076262 14 H 3.275319 4.004190 3.370687 2.182086 1.081468 6 7 8 9 10 6 C 0.000000 7 H 1.075011 0.000000 8 H 1.071019 1.754475 0.000000 9 H 2.146599 2.360554 2.992591 0.000000 10 H 3.474888 4.246689 3.815915 2.441870 0.000000 11 H 3.727827 4.648561 4.141420 3.442192 2.292759 12 H 3.283514 4.186077 3.390026 4.379390 4.183833 13 H 2.000848 2.133530 2.875820 2.839711 4.373646 14 H 2.082252 2.435789 2.271904 3.919593 4.994859 11 12 13 14 11 H 0.000000 12 H 2.548193 0.000000 13 H 3.735874 3.017973 0.000000 14 H 4.257496 2.529966 1.759893 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485868 -1.088543 0.235689 2 6 0 -1.582954 -0.359065 -0.332291 3 6 0 -0.968904 0.918206 0.057413 4 6 0 0.372440 1.319547 -0.022249 5 6 0 1.429758 0.329993 0.185188 6 6 0 0.868661 -1.022645 -0.272526 7 1 0 1.509061 -1.780576 0.141089 8 1 0 0.921078 -1.050372 -1.341902 9 1 0 -0.610402 -1.613111 1.166782 10 1 0 -2.535663 -0.486911 0.172913 11 1 0 -1.656899 1.601943 0.521059 12 1 0 0.555016 2.231711 -0.576261 13 1 0 1.680241 0.064968 1.197789 14 1 0 2.338776 0.447393 -0.388813 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0012036 4.6084228 2.8635420 Leave Link 202 at Fri Nov 21 21:08:15 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.3507128506 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 21:08:17 2008, MaxMem= 209715200 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.381D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 21:08:20 2008, MaxMem= 209715200 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 21:08:22 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.150112179506 Leave Link 401 at Fri Nov 21 21:08:25 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 21:08:28 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000778 CU -0.003535 UV -0.000838 TOTAL -231.699105 ITN= 1 MaxIt= 64 E= -231.6939539857 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.6999233759 DE=-5.97D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7007294585 DE=-8.06D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7008765642 DE=-1.47D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7008362108 DE= 4.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7007978690 DE= 3.83D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7007742539 DE= 2.36D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7007603028 DE= 1.40D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7007521723 DE= 8.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7007474733 DE= 4.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7007447332 DE= 2.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7007431354 DE= 1.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7007421950 DE= 9.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7007416398 DE= 5.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.7007413094 DE= 3.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.7007411118 DE= 1.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.7007409929 DE= 1.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.7007409210 DE= 7.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.7007408771 DE= 4.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.7007408502 DE= 2.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.7007408337 DE= 1.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -231.7007408234 DE= 1.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -231.7007408169 DE= 6.44D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7277343882 ( 69) 0.7980430 ( 33)-0.3717555 ( 49) 0.2223056 ( 31)-0.2135433 ( 70) 0.1825731 ( 110)-0.1414760 ( 90) 0.1321883 ( 50) 0.1100972 ( 68) 0.0963771 ( 91)-0.0651464 ( 111)-0.0577361 ( 101)-0.0566025 ( 20)-0.0565612 ( 89)-0.0539427 ( 67) 0.0505048 ( 48)-0.0501534 ( 128) 0.0430562 ( 146)-0.0373806 ( 127)-0.0321596 ( 47)-0.0317807 ( 141) 0.0302118 ( 62) 0.0278206 ( 11)-0.0272886 ( 157) 0.0266101 ( 58)-0.0225952 ( 32) 0.0191489 ( 137) 0.0189413 ( 103)-0.0174290 ( 80)-0.0162820 ( 60) 0.0156194 ( 27) 0.0154090 ( 108) 0.0150662 ( 131)-0.0150246 ( 88)-0.0148476 ( 24)-0.0148438 ( 78) 0.0148266 ( 109) 0.0146099 ( 142)-0.0140772 ( 158)-0.0135053 ( 95) 0.0129694 ( 120)-0.0115036 ( 135) 0.0109234 ( 129)-0.0108805 ( 85) 0.0103383 ( 126)-0.0101172 ( 119) 0.0100013 ( 164)-0.0098821 ( 144)-0.0096751 ( 64)-0.0096201 ( 45)-0.0095294 ( ( 2) EIGENVALUE -231.7007408129 ( 33) 0.7965585 ( 69) 0.3470250 ( 20)-0.2893508 ( 50)-0.2012805 ( 31)-0.1490575 ( 111) 0.1304608 ( 130) 0.1099642 ( 112) 0.0999232 ( 91) 0.0973916 ( 68)-0.0828677 ( 90) 0.0807928 ( 32) 0.0701189 ( 110)-0.0694448 ( 88) 0.0596390 ( 62)-0.0546548 ( 106)-0.0370151 ( 64)-0.0337385 ( 48)-0.0332011 ( 107)-0.0315739 ( 11) 0.0291010 ( 43) 0.0279531 ( 95)-0.0277033 ( 70)-0.0272669 ( 154) 0.0255978 ( 142) 0.0253328 ( 128) 0.0246999 ( 86)-0.0242583 ( 58) 0.0239191 ( 141) 0.0237787 ( 101)-0.0220146 ( 67) 0.0216720 ( 44) 0.0213237 ( 85)-0.0208873 ( 126)-0.0201876 ( 122) 0.0185593 ( 89) 0.0177386 ( 129) 0.0163585 ( 136)-0.0154051 ( 84) 0.0153493 ( 87) 0.0152450 ( 30)-0.0150708 ( 57) 0.0142877 ( 108) 0.0140084 ( 113) 0.0136420 ( 82) 0.0131238 ( 159) 0.0129841 ( 151)-0.0127658 ( 63) 0.0126452 ( 143) 0.0124134 ( 15)-0.0123904 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197234D+01 2 -0.288765D-01 0.239964D-01 3 0.679486D-02 -0.126361D-01 0.183602D+01 4 -0.150552D-01 -0.516946D-02 -0.238266D+00 0.886836D+00 5 -0.443815D-01 -0.899648D-02 0.118520D+00 0.964577D-01 0.236524D+00 6 -0.243737D-01 -0.579942D-02 -0.134178D+00 0.826278D+00 -0.455866D+00 6 6 0.104428D+01 Density Matrix for State 1 1 2 3 4 5 1 0.197776D+01 2 0.288765D-01 0.181843D-01 3 -0.679473D-02 0.126361D-01 0.185258D+01 4 0.150551D-01 0.516952D-02 0.238267D+00 0.294635D+00 5 0.443814D-01 0.899654D-02 -0.118520D+00 -0.964578D-01 0.228415D+00 6 0.243737D-01 0.579948D-02 0.134178D+00 -0.826278D+00 0.455866D+00 6 6 0.162842D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197505D+01 2 0.493570D-09 0.210904D-01 3 0.625698D-07 0.165828D-07 0.184430D+01 4 -0.674075D-07 0.307532D-07 0.720998D-07 0.590736D+00 5 -0.554891D-07 0.287714D-07 -0.217513D-07 -0.721181D-07 0.232469D+00 6 -0.202461D-07 0.337203D-07 -0.313892D-07 0.243080D-07 -0.564889D-07 6 6 0.133635D+01 MCSCF converged. Leave Link 510 at Fri Nov 21 21:15:08 2008, MaxMem= 209715200 cpu: 790.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 21:15:10 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 21:15:13 2008, MaxMem= 209715200 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0269936 Angle of DC (L=0.0919) and GD (L=0.2374) is 101.32 degs Angle of GriVec(L=0.1637) and GrOthr(L=0.1760) is 88.57 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.0114822207 -0.4897571336 -0.1664225745 0.3087054811 0.1967017743 0.5422487771 -0.2828063834 0.2902812578 -0.1536915993 -0.0625648362 -0.0485877872 -0.0174640514 0.0304101719 -0.1433903972 -0.0774160072 0.1144420476 0.1319074660 0.0613502897 0.0037480247 -0.0119462390 -0.0077058788 -0.0014929955 -0.0084015175 -0.0113085352 -0.0359289874 -0.0590412355 -0.0484308612 -0.0299041723 -0.0183511573 -0.0720371039 -0.0215842453 0.1052185337 -0.1313137988 0.0032031520 0.0326191218 0.0585605251 -0.0099596223 0.0179117054 0.0193432776 -0.0047854141 0.0048356081 0.0042875408 Unit Gradient Difference -0.3627202908 0.2599658424 -0.0508834460 0.0999169462 -0.4628612306 0.1535928234 0.4684199190 0.3772591486 -0.1040496117 -0.2875843119 -0.0550442432 0.0218633846 -0.0080770244 -0.1210884337 -0.1010964728 0.1361660288 0.0905896014 0.0115818720 -0.0106756405 -0.0158134802 -0.0019263123 -0.0130532013 -0.0036318793 0.0098474211 -0.0114288721 -0.1066480302 -0.0458759164 0.0106913150 -0.0416376598 0.0444374561 -0.0304072840 0.0106602307 -0.0611247948 0.0075652204 0.0627614640 0.1063409809 0.0039604498 0.0282163762 0.0184610631 -0.0027732542 -0.0227277063 -0.0011684473 Gradient of iOther State 0.0739752629 0.0273933019 0.0006313895 -0.0337661413 0.0489794877 -0.0646291823 -0.0209470688 -0.0725576011 0.0277540497 0.0281499994 -0.0170089766 0.0049552874 -0.0188423847 0.0523816084 0.0307833026 -0.0345762522 -0.0219282108 0.0081622326 0.0019036803 0.0128367150 0.0021155615 0.0048793072 0.0072217064 0.0095511137 0.0078212210 0.0181189538 0.0073037685 -0.0011299878 0.0091011303 0.0055405716 0.0076137523 -0.0121319090 0.0176630838 -0.0047133613 -0.0114288161 -0.0287947842 -0.0054659571 -0.0279769818 -0.0157351620 -0.0049020699 -0.0130004081 -0.0053012324 Gradient of iVec State. -0.0121304500 0.0891062658 -0.0114477677 -0.0100469833 -0.0608985568 -0.0281679754 0.0902505458 0.0169994730 0.0030538435 -0.0401192781 -0.0300758602 0.0101454087 -0.0207597793 0.0236365776 0.0067841383 -0.0022519702 -0.0004232594 0.0109116387 -0.0006305966 0.0090827728 0.0016582766 0.0017806242 0.0063595391 0.0118887805 0.0051081354 -0.0071980878 -0.0035866575 0.0014080100 -0.0007831813 0.0160895234 0.0003954054 -0.0096012903 0.0031527458 -0.0029174632 0.0034700488 -0.0035506327 -0.0045257910 -0.0212787317 -0.0113527134 -0.0055604092 -0.0183957096 -0.0055786086 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1637) and UGrDif(L=1.0000) is 47.84 degs Angle of Force (L=0.1637) and DerCp (L=1.0000) is 126.19 degs Projected Gradient of iVec State. 0.0266157673 0.0131966095 -0.0219445065 0.0088162149 0.0089761896 0.0073736089 0.0114413692 0.0036068906 -0.0003702372 -0.0145672006 -0.0287244510 0.0060548009 -0.0169325486 0.0230805509 0.0104090370 -0.0061510936 0.0023739779 0.0155696694 0.0009047743 0.0096655499 0.0011250239 0.0030706013 0.0059464498 0.0097135496 0.0028907410 -0.0011869083 -0.0032275064 -0.0026575681 0.0020180350 0.0042429318 0.0016500741 -0.0006012954 -0.0028247348 -0.0034390947 -0.0002730115 -0.0095745429 -0.0059237558 -0.0226476808 -0.0115113472 -0.0057182808 -0.0154309062 -0.0050357464 Projected Ivec Gradient: RMS= 0.01132 MAX= 0.02872 Scale Factor used = 0.054 Gradient Used 0.0070335324 0.0272314246 -0.0246915588 0.0142104461 -0.0160123694 0.0156656478 0.0367300259 0.0239740371 -0.0059875793 -0.0300930582 -0.0316961328 0.0072351427 -0.0173686041 0.0165433314 0.0049511265 0.0012001223 0.0072646524 0.0161949417 0.0003284269 0.0088118252 0.0010210278 0.0023658961 0.0057503750 0.0102451838 0.0022737288 -0.0069445316 -0.0057042164 -0.0020803745 -0.0002298636 0.0066419835 0.0000084715 -0.0000257799 -0.0061246883 -0.0030306700 0.0031153011 -0.0038334963 -0.0057099424 -0.0211243591 -0.0105146870 -0.0058680009 -0.0166579103 -0.0050988275 Leave Link 1003 at Fri Nov 21 21:16:19 2008, MaxMem= 209715200 cpu: 123.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034056655 0.011094009 -0.010851792 2 6 -0.010051867 -0.018341322 0.016318737 3 6 0.038926492 -0.020823874 0.003285557 4 6 -0.040409458 0.017082995 0.006150711 5 6 -0.002862363 0.003873604 -0.024013870 6 6 -0.003910004 -0.014610721 -0.009366445 7 1 0.004908844 -0.002360282 -0.007009347 8 1 -0.000852154 -0.010376844 -0.005934897 9 1 0.000306506 0.004218850 0.008248746 10 1 -0.005015517 -0.003966843 -0.002757804 11 1 0.003377999 0.004830664 0.001663237 12 1 0.002236546 0.004346405 -0.003113259 13 1 -0.010151055 0.014950465 0.016212350 14 1 -0.010560622 0.010082894 0.011168077 ------------------------------------------------------------------- Cartesian Forces: Max 0.040409458 RMS 0.014056310 Leave Link 716 at Fri Nov 21 21:16:21 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.136566158 RMS 0.037926627 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.01292 0.01890 0.01992 0.02147 0.02503 Eigenvalues --- 0.03093 0.04735 0.05422 0.06749 0.08452 Eigenvalues --- 0.10972 0.14794 0.15860 0.15910 0.15974 Eigenvalues --- 0.15996 0.16522 0.16867 0.18607 0.23077 Eigenvalues --- 0.28918 0.35183 0.35256 0.35674 0.36014 Eigenvalues --- 0.36143 0.36299 0.36480 0.36561 0.37305 Eigenvalues --- 0.40820 0.42542 0.46579 0.58499 0.67275 Eigenvalues --- 5.477181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 79.85 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.05715869 RMS(Int)= 0.00325474 Iteration 2 RMS(Cart)= 0.00313669 RMS(Int)= 0.00164680 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00164675 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00164675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71117 0.01208 0.00000 0.00321 0.00321 2.71439 R2 2.73676 0.00507 0.00000 0.03478 0.03478 2.77154 R3 2.03320 0.00171 0.00000 0.00221 0.00221 2.03541 R4 2.77754 0.03838 0.00000 0.01490 0.01490 2.79244 R5 2.05210 -0.00498 0.00000 -0.00080 -0.00080 2.05130 R6 2.65008 0.07325 0.00000 0.01854 0.01854 2.66863 R7 2.03161 0.00270 0.00000 0.00258 0.00258 2.03419 R8 2.76454 0.00825 0.00000 0.02288 0.02288 2.78742 R9 2.04607 -0.00415 0.00000 -0.00359 -0.00359 2.04248 R10 2.03384 0.00609 0.00000 0.00690 0.00690 2.04074 R11 2.04368 0.00400 0.00000 0.00124 0.00124 2.04492 R12 2.03148 0.00556 0.00000 0.00550 0.00550 2.03698 R13 2.02393 0.01036 0.00000 0.00874 0.00874 2.03267 A1 2.15693 -0.00722 0.00000 -0.01001 -0.01023 2.14670 A2 2.09669 -0.00123 0.00000 -0.00096 -0.00119 2.09550 A3 2.01986 0.01084 0.00000 0.01607 0.01586 2.03573 A4 1.58822 0.12552 0.00000 -0.02712 -0.02721 1.56101 A5 2.01179 -0.02269 0.00000 -0.00021 -0.00036 2.01143 A6 1.92355 -0.05396 0.00000 -0.00348 -0.00357 1.91997 A7 2.25652 0.13657 0.00000 0.00452 0.00452 2.26104 A8 1.98195 -0.06644 0.00000 0.00198 0.00198 1.98392 A9 2.04271 -0.06914 0.00000 -0.00607 -0.00608 2.03663 A10 2.08249 0.08799 0.00000 0.00609 0.00523 2.08772 A11 2.01691 -0.03896 0.00000 0.01357 0.01271 2.02962 A12 2.11828 -0.03809 0.00000 0.00630 0.00540 2.12368 A13 2.05802 -0.02199 0.00000 -0.06764 -0.07235 1.98567 A14 2.04744 -0.01435 0.00000 -0.04508 -0.04975 1.99769 A15 1.90760 0.00582 0.00000 -0.01969 -0.02735 1.88025 A16 1.97151 -0.00570 0.00000 -0.02106 -0.02163 1.94987 A17 1.97684 -0.00665 0.00000 -0.02123 -0.02181 1.95504 A18 1.91427 -0.00029 0.00000 -0.02074 -0.02177 1.89249 D1 -1.14127 -0.03575 0.00000 -0.00347 -0.00336 -1.14463 D2 -3.11304 -0.03524 0.00000 0.01461 0.01466 -3.09838 D3 1.84463 -0.01578 0.00000 0.03865 0.03860 1.88323 D4 -0.12714 -0.01526 0.00000 0.05673 0.05662 -0.07052 D5 -2.93369 0.01507 0.00000 0.01580 0.01549 -2.91820 D6 -0.74388 0.00444 0.00000 -0.04757 -0.04708 -0.79096 D7 0.35733 -0.00320 0.00000 -0.02335 -0.02384 0.33350 D8 2.54714 -0.01383 0.00000 -0.08671 -0.08641 2.46073 D9 0.73427 -0.00113 0.00000 0.06688 0.06682 0.80110 D10 -2.33626 -0.01428 0.00000 0.05944 0.05936 -2.27690 D11 2.78456 0.01606 0.00000 0.05443 0.05450 2.83906 D12 -0.28598 0.00290 0.00000 0.04698 0.04704 -0.23893 D13 -0.59638 -0.03296 0.00000 -0.08334 -0.08347 -0.67984 D14 2.16981 -0.01252 0.00000 -0.01079 -0.01065 2.15916 D15 2.47208 -0.01896 0.00000 -0.07539 -0.07553 2.39655 D16 -1.04492 0.00148 0.00000 -0.00284 -0.00272 -1.04763 D17 -1.40052 -0.00737 0.00000 -0.05967 -0.05692 -1.45744 D18 2.54415 0.02765 0.00000 0.11202 0.10925 2.65340 D19 2.13887 -0.03110 0.00000 -0.13814 -0.13537 2.00350 D20 -0.19964 0.00393 0.00000 0.03355 0.03080 -0.16884 Item Value Threshold Converged? Maximum Force 0.136566 0.000450 NO RMS Force 0.037927 0.000300 NO Maximum Displacement 0.168775 0.001800 NO RMS Displacement 0.057867 0.001200 NO Predicted change in Energy=-9.378416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 21:16:23 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240300 0.299018 1.020994 2 6 0 1.107402 -0.696235 2.048139 3 6 0 0.208888 0.211536 2.791250 4 6 0 -0.879236 0.980805 2.323861 5 6 0 -0.790094 1.647509 1.011116 6 6 0 0.122201 0.726465 0.173551 7 1 0 0.459992 1.306321 -0.670004 8 1 0 -0.447375 -0.108686 -0.194028 9 1 0 2.163517 0.843243 0.913207 10 1 0 2.005401 -0.886294 2.627610 11 1 0 0.474061 0.328886 3.827904 12 1 0 -1.828923 0.812653 2.811733 13 1 0 -0.282235 2.600108 1.040295 14 1 0 -1.742105 1.796546 0.518719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436391 0.000000 3 C 2.050675 1.477698 0.000000 4 C 2.579675 2.614424 1.412176 0.000000 5 C 2.437421 3.188894 2.495769 1.475039 0.000000 6 C 1.466634 2.551231 2.669273 2.385665 1.543412 7 H 2.117313 3.437685 3.638940 3.295864 2.122566 8 H 2.119139 2.791032 3.073290 2.777275 2.157325 9 H 1.077092 2.184821 2.783284 3.356666 3.062718 10 H 2.138120 1.085500 2.111745 3.449558 4.104632 11 H 2.909769 2.149315 1.076447 2.125690 3.357254 12 H 3.590361 3.388484 2.124720 1.080833 2.240173 13 H 2.759257 3.716547 3.002052 2.150835 1.079915 14 H 3.374849 4.083231 3.388662 2.160675 1.082124 6 7 8 9 10 6 C 0.000000 7 H 1.077924 0.000000 8 H 1.075643 1.747031 0.000000 9 H 2.174327 2.371285 2.991470 0.000000 10 H 3.488530 4.250895 3.818694 2.440384 0.000000 11 H 3.692719 4.602907 4.149271 3.407973 2.293986 12 H 3.282426 4.195871 3.433968 4.420963 4.197900 13 H 2.103652 2.269341 2.981341 3.014038 4.461821 14 H 2.177120 2.550022 2.411274 4.039590 5.068417 11 12 13 14 11 H 0.000000 12 H 2.563273 0.000000 13 H 3.674398 2.953850 0.000000 14 H 4.244541 2.496697 1.746131 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592514 -1.049119 0.243623 2 6 0 -1.625913 -0.241529 -0.342127 3 6 0 -0.891767 0.972303 0.071674 4 6 0 0.481565 1.277847 -0.050155 5 6 0 1.486203 0.221888 0.176551 6 6 0 0.782734 -1.078949 -0.265121 7 1 0 1.346085 -1.895945 0.155679 8 1 0 0.814376 -1.160600 -1.337194 9 1 0 -0.781489 -1.588443 1.156610 10 1 0 -2.587155 -0.283584 0.160423 11 1 0 -1.503616 1.692981 0.586459 12 1 0 0.724303 2.187763 -0.580563 13 1 0 1.733104 0.072154 1.217145 14 1 0 2.412548 0.361029 -0.365221 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0413925 4.4877288 2.8306313 Leave Link 202 at Fri Nov 21 21:16:24 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.1385005008 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 21:16:27 2008, MaxMem= 209715200 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.578D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 21:16:30 2008, MaxMem= 209715200 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 21:16:32 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.147803293150 Leave Link 401 at Fri Nov 21 21:16:35 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 21:16:38 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.001228 CU -0.006435 UV -0.001832 TOTAL -231.701376 ITN= 1 MaxIt= 64 E= -231.6918807768 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7029956883 DE=-1.11D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7049057647 DE=-1.91D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7053352670 DE=-4.30D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7055065079 DE=-1.71D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7055335215 DE=-2.70D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7055485813 DE=-1.51D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7055514608 DE=-2.88D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7055511088 DE= 3.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7055506524 DE= 4.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7055501087 DE= 5.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7055497611 DE= 3.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7055495068 DE= 2.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7055493502 DE= 1.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.7055492457 DE= 1.04D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.7055491811 DE= 6.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.7055491392 DE= 4.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.7055491130 DE= 2.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.7055490961 DE= 1.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.7055490854 DE= 1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.7055490784 DE= 6.92D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7334382206 ( 69) 0.8372120 ( 31)-0.2438016 ( 49) 0.2415698 ( 33)-0.2196720 ( 70) 0.1788997 ( 110)-0.1486325 ( 90) 0.1409095 ( 20)-0.1023718 ( 50) 0.0912675 ( 68) 0.0791718 ( 101)-0.0602932 ( 91)-0.0595769 ( 67) 0.0562256 ( 48)-0.0550567 ( 89)-0.0546886 ( 128) 0.0458324 ( 111)-0.0358467 ( 146)-0.0358227 ( 47)-0.0350941 ( 11)-0.0333609 ( 141) 0.0330016 ( 127)-0.0321143 ( 157) 0.0257101 ( 32) 0.0228517 ( 58)-0.0186488 ( 60) 0.0182039 ( 108) 0.0181000 ( 103)-0.0177622 ( 80)-0.0175949 ( 62) 0.0175686 ( 137) 0.0170772 ( 24)-0.0159880 ( 131)-0.0159762 ( 130) 0.0158412 ( 78) 0.0153075 ( 158)-0.0147070 ( 27) 0.0134218 ( 126)-0.0130856 ( 106)-0.0121914 ( 120)-0.0121521 ( 109) 0.0120698 ( 64)-0.0119641 ( 135) 0.0117228 ( 138) 0.0101929 ( 112) 0.0098831 ( 119) 0.0096803 ( 142)-0.0096227 ( 45)-0.0093416 ( 144)-0.0093125 ( 123) 0.0089106 ( ( 2) EIGENVALUE -231.7055490740 ( 33) 0.8413345 ( 20)-0.2969201 ( 50)-0.2185597 ( 69) 0.1987294 ( 111) 0.1395192 ( 91) 0.1167101 ( 130) 0.1136318 ( 31)-0.1104044 ( 112) 0.1058290 ( 68)-0.0836924 ( 32) 0.0672253 ( 90) 0.0649918 ( 88) 0.0628048 ( 62)-0.0591406 ( 49)-0.0532899 ( 110)-0.0372346 ( 70)-0.0368246 ( 106)-0.0343088 ( 107)-0.0318156 ( 64)-0.0311991 ( 95)-0.0304765 ( 43) 0.0286019 ( 48)-0.0283275 ( 89) 0.0277248 ( 154) 0.0257859 ( 58) 0.0257085 ( 11) 0.0252997 ( 142) 0.0251281 ( 86)-0.0248499 ( 44) 0.0222241 ( 85)-0.0219736 ( 141) 0.0193530 ( 122) 0.0186669 ( 126)-0.0183278 ( 128) 0.0171986 ( 129) 0.0171892 ( 136)-0.0165600 ( 84) 0.0153742 ( 82) 0.0147491 ( 137)-0.0146534 ( 27)-0.0144021 ( 30)-0.0143425 ( 87) 0.0141516 ( 57) 0.0140962 ( 113) 0.0139860 ( 121)-0.0136542 ( 159) 0.0135182 ( 151)-0.0133806 ( 63) 0.0132454 ( 15)-0.0130347 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197166D+01 2 -0.131200D-01 0.250915D-01 3 0.144955D-01 -0.608041D-02 0.182537D+01 4 -0.310687D-01 -0.503102D-02 -0.305602D+00 0.973438D+00 5 -0.390463D-01 -0.103150D-01 0.652949D-01 0.115313D-01 0.238727D+00 6 -0.249204D-01 -0.441293D-02 -0.103729D+00 0.536241D+00 -0.492782D+00 6 6 0.965710D+00 Density Matrix for State 1 1 2 3 4 5 1 0.197740D+01 2 0.131198D-01 0.184288D-01 3 -0.144953D-01 0.608064D-02 0.185665D+01 4 0.310686D-01 0.503101D-02 0.305602D+00 0.207309D+00 5 0.390460D-01 0.103152D-01 -0.652951D-01 -0.115316D-01 0.265233D+00 6 0.249202D-01 0.441287D-02 0.103729D+00 -0.536241D+00 0.492782D+00 6 6 0.167498D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197453D+01 2 -0.595421D-07 0.217602D-01 3 0.950750D-07 0.119205D-06 0.184101D+01 4 -0.461864D-07 -0.409509D-08 0.837432D-07 0.590374D+00 5 -0.142744D-06 0.122409D-06 -0.942129D-07 -0.110485D-06 0.251980D+00 6 -0.112744D-06 -0.312717D-07 0.135757D-07 0.153287D-06 -0.431330D-07 6 6 0.132035D+01 MCSCF converged. Leave Link 510 at Fri Nov 21 21:23:11 2008, MaxMem= 209715200 cpu: 778.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 21:23:13 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 21:23:16 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0278891 Angle of DC (L=0.0925) and GD (L=0.2394) is 90.92 degs Angle of GriVec(L=0.1682) and GrOthr(L=0.1494) is 97.63 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.1132077438 -0.4347833368 -0.1876482332 0.3309523001 0.0530977893 0.5555223822 -0.1300137553 0.4105274446 -0.1755189550 -0.1173196628 -0.0584494444 0.0033614105 0.0093661414 -0.1322579253 -0.0882801453 0.1184261864 0.1038331125 0.0614181519 0.0000335494 -0.0106571953 -0.0058860654 -0.0055534838 -0.0058762046 -0.0045504251 -0.0374706495 -0.0764865158 -0.0584347928 -0.0263524937 -0.0211141632 -0.0595030251 -0.0281358581 0.1067252986 -0.1352691454 0.0078114774 0.0410093701 0.0755329769 -0.0055466069 0.0276811461 0.0160206819 -0.0029894008 -0.0032493758 0.0032351840 Unit Gradient Difference -0.3443598349 0.3873989595 -0.0199085632 0.0014690094 -0.4963599161 0.0356744954 0.5405658691 0.2572429524 -0.0593287263 -0.2579481390 -0.0256224374 0.0287358021 -0.0177507758 -0.0728673697 -0.0796026217 0.1071611299 0.0498322701 -0.0007678054 -0.0120059882 -0.0113501701 -0.0004082346 -0.0119235054 -0.0010422778 0.0123203125 -0.0049384357 -0.0853605053 -0.0318641527 0.0103477484 -0.0406793445 0.0490283353 -0.0280587238 -0.0125895834 -0.0297798635 0.0140609542 0.0520579737 0.0927249406 0.0030141893 0.0219006454 0.0060248172 0.0003665024 -0.0225611969 -0.0028487357 Gradient of iOther State 0.0655669370 0.0044230468 0.0002580080 -0.0252115304 0.0522168920 -0.0519835034 -0.0371970533 -0.0629576943 0.0237195685 0.0265470326 -0.0160721902 0.0021009663 0.0005343519 0.0281302077 0.0265756220 -0.0390193827 -0.0097737534 -0.0013320279 0.0037870109 0.0112316300 0.0016204743 0.0025946067 0.0012758023 0.0053234095 0.0051097242 0.0143977043 0.0069109756 -0.0004791518 0.0095240988 0.0049360418 0.0069909193 -0.0092203790 0.0145767741 -0.0049100537 -0.0104599352 -0.0260338814 -0.0020909092 -0.0122570534 -0.0074418407 -0.0022225015 -0.0004583764 0.0007694132 Gradient of iVec State. -0.0168613264 0.0971534417 -0.0045074383 -0.0248598985 -0.0665951232 -0.0434442186 0.0921963931 -0.0013823081 0.0095182494 -0.0351971518 -0.0222053474 0.0089793593 -0.0037145920 0.0106881888 0.0075214083 -0.0133685810 0.0021544306 -0.0015158149 0.0009131776 0.0085147777 0.0015227566 -0.0002594829 0.0010263158 0.0082724816 0.0039276273 -0.0060347548 -0.0007162402 0.0019977542 -0.0002131800 0.0166717907 0.0002745963 -0.0122339055 0.0074484676 -0.0015443301 0.0020010081 -0.0038386221 -0.0013694128 -0.0070147691 -0.0059997003 -0.0021347730 -0.0058587748 0.0000875209 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1682) and UGrDif(L=1.0000) is 38.22 degs Angle of Force (L=0.1682) and DerCp (L=1.0000) is 122.89 degs Projected Gradient of iVec State. 0.0183018421 0.0062496144 -0.0190165128 0.0051751595 0.0038436125 0.0025831652 0.0088908000 0.0021232825 0.0013260261 -0.0118279700 -0.0241583799 0.0054892539 -0.0005135091 0.0082364171 0.0099765588 -0.0167117625 0.0050537290 0.0041955745 0.0025027081 0.0090411565 0.0010390675 0.0008088289 0.0006273096 0.0062288451 0.0011576222 -0.0017415302 -0.0018431569 -0.0017766287 0.0032336041 0.0047582032 0.0014123356 -0.0008220381 -0.0009719134 -0.0026888384 -0.0011321155 -0.0091920761 -0.0022743334 -0.0073803159 -0.0053324885 -0.0024562543 -0.0031743458 0.0007594532 Projected Ivec Gradient: RMS= 0.00770 MAX= 0.02416 Scale Factor used = 0.056 Gradient Used -0.0009059617 0.0278580671 -0.0201269785 0.0052570984 -0.0238424964 0.0045730277 0.0390426415 0.0164718553 -0.0019832290 -0.0262158770 -0.0255875557 0.0070920879 -0.0015036171 0.0041719996 0.0055364605 -0.0107344976 0.0078332880 0.0041527476 0.0018330346 0.0084080633 0.0010162969 0.0001437561 0.0005691731 0.0069160511 0.0008821647 -0.0065027935 -0.0036204849 -0.0011994490 0.0009645797 0.0074929201 -0.0001527321 -0.0015242636 -0.0026329833 -0.0019045424 0.0017715894 -0.0040200372 -0.0021062070 -0.0061587353 -0.0049964345 -0.0024358114 -0.0044327709 0.0006005556 Leave Link 1003 at Fri Nov 21 21:24:23 2008, MaxMem= 209715200 cpu: 124.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026068107 0.013255868 -0.018075499 2 6 -0.012508054 -0.004082666 0.021068809 3 6 0.034431466 -0.023918632 0.006477365 4 6 -0.034376943 0.013166238 0.006096631 5 6 -0.001691428 -0.003927269 -0.005659900 6 6 -0.004611941 0.002331924 -0.012927772 7 1 0.005235847 -0.002862571 -0.006283311 8 1 -0.003435291 -0.005602874 -0.002232255 9 1 -0.001050482 0.003057051 0.006761906 10 1 -0.004368560 -0.005289933 -0.003383081 11 1 0.000521742 0.002340496 0.001878609 12 1 0.002034744 0.004119939 -0.001346265 13 1 -0.001947362 0.005910173 0.005348656 14 1 -0.004301845 0.001502254 0.002276108 ------------------------------------------------------------------- Cartesian Forces: Max 0.034431466 RMS 0.011545420 Leave Link 716 at Fri Nov 21 21:24:24 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084621954 RMS 0.018856622 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.01312 0.01881 0.01940 0.02178 0.02606 Eigenvalues --- 0.03381 0.05129 0.05870 0.06689 0.07585 Eigenvalues --- 0.10974 0.14880 0.15220 0.15930 0.15977 Eigenvalues --- 0.16064 0.16221 0.16805 0.18743 0.22809 Eigenvalues --- 0.27889 0.35156 0.35346 0.35672 0.35979 Eigenvalues --- 0.36132 0.36241 0.36480 0.36536 0.37197 Eigenvalues --- 0.41046 0.43120 0.48311 0.59629 0.83402 Eigenvalues --- 4.556011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 75.92 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.08400837 RMS(Int)= 0.00274610 Iteration 2 RMS(Cart)= 0.00393384 RMS(Int)= 0.00036427 Iteration 3 RMS(Cart)= 0.00001166 RMS(Int)= 0.00036419 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71439 0.03212 0.00000 0.02470 0.02470 2.73908 R2 2.77154 0.01281 0.00000 0.03781 0.03781 2.80935 R3 2.03541 -0.00013 0.00000 0.00050 0.00050 2.03591 R4 2.79244 0.01051 0.00000 0.00566 0.00566 2.79810 R5 2.05130 -0.00452 0.00000 -0.00416 -0.00416 2.04714 R6 2.66863 0.04015 0.00000 0.02836 0.02836 2.69699 R7 2.03419 0.00224 0.00000 0.00372 0.00372 2.03791 R8 2.78742 -0.00046 0.00000 0.02009 0.02009 2.80751 R9 2.04248 -0.00310 0.00000 -0.00530 -0.00530 2.03718 R10 2.04074 0.00450 0.00000 0.00745 0.00745 2.04819 R11 2.04492 0.00293 0.00000 0.00311 0.00311 2.04803 R12 2.03698 0.00495 0.00000 0.00812 0.00812 2.04510 R13 2.03267 0.00703 0.00000 0.01075 0.01075 2.04343 A1 2.14670 0.01366 0.00000 -0.00093 -0.00093 2.14577 A2 2.09550 -0.00985 0.00000 -0.01068 -0.01068 2.08482 A3 2.03573 -0.00276 0.00000 0.01113 0.01112 2.04685 A4 1.56101 0.08462 0.00000 0.03033 0.03020 1.59121 A5 2.01143 -0.02009 0.00000 0.00191 0.00167 2.01310 A6 1.91997 -0.02978 0.00000 0.00594 0.00580 1.92577 A7 2.26104 0.05158 0.00000 -0.01550 -0.01600 2.24503 A8 1.98392 -0.02434 0.00000 0.01411 0.01361 1.99754 A9 2.03663 -0.02677 0.00000 0.00449 0.00399 2.04062 A10 2.08772 0.02149 0.00000 -0.02777 -0.02776 2.05996 A11 2.02962 -0.00801 0.00000 0.01780 0.01781 2.04743 A12 2.12368 -0.01172 0.00000 0.01091 0.01092 2.13460 A13 1.98567 -0.00769 0.00000 -0.04578 -0.04667 1.93901 A14 1.99769 -0.00523 0.00000 -0.01828 -0.01914 1.97856 A15 1.88025 0.00167 0.00000 -0.00925 -0.01083 1.86942 A16 1.94987 -0.00674 0.00000 -0.02046 -0.02066 1.92921 A17 1.95504 -0.00085 0.00000 -0.00977 -0.00997 1.94506 A18 1.89249 -0.00024 0.00000 -0.01034 -0.01073 1.88176 D1 -1.14463 -0.01579 0.00000 -0.01883 -0.01880 -1.16343 D2 -3.09838 -0.02151 0.00000 -0.04112 -0.04118 -3.13956 D3 1.88323 -0.00474 0.00000 -0.02338 -0.02332 1.85991 D4 -0.07052 -0.01047 0.00000 -0.04567 -0.04570 -0.11622 D5 -2.91820 0.01110 0.00000 -0.00391 -0.00408 -2.92228 D6 -0.79096 0.00529 0.00000 -0.03917 -0.03903 -0.82999 D7 0.33350 0.00088 0.00000 0.00180 0.00166 0.33515 D8 2.46073 -0.00492 0.00000 -0.03346 -0.03329 2.42744 D9 0.80110 0.00790 0.00000 0.09863 0.09859 0.89969 D10 -2.27690 0.00001 0.00000 0.03677 0.03660 -2.24029 D11 2.83906 0.01518 0.00000 0.11393 0.11409 2.95315 D12 -0.23893 0.00729 0.00000 0.05207 0.05210 -0.18683 D13 -0.67984 -0.00763 0.00000 -0.05558 -0.05552 -0.73536 D14 2.15916 -0.00377 0.00000 -0.05006 -0.05000 2.10915 D15 2.39655 0.00063 0.00000 0.00809 0.00804 2.40459 D16 -1.04763 0.00449 0.00000 0.01362 0.01355 -1.03409 D17 -1.45744 -0.00288 0.00000 -0.12512 -0.12450 -1.58195 D18 2.65340 0.00580 0.00000 -0.05772 -0.05832 2.59507 D19 2.00350 -0.00805 0.00000 -0.13165 -0.13105 1.87245 D20 -0.16884 0.00063 0.00000 -0.06425 -0.06487 -0.23371 Item Value Threshold Converged? Maximum Force 0.084622 0.000450 NO RMS Force 0.018857 0.000300 NO Maximum Displacement 0.280204 0.001800 NO RMS Displacement 0.085345 0.001200 NO Predicted change in Energy=-7.815742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 21:24:26 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269485 0.279639 0.998782 2 6 0 1.069190 -0.697239 2.050697 3 6 0 0.227540 0.252299 2.813882 4 6 0 -0.900921 1.002057 2.365226 5 6 0 -0.827802 1.638963 1.024996 6 6 0 0.170343 0.757316 0.119110 7 1 0 0.569968 1.305281 -0.724237 8 1 0 -0.412651 -0.066964 -0.268140 9 1 0 2.224987 0.768364 0.904667 10 1 0 1.954936 -0.955545 2.618381 11 1 0 0.522475 0.382656 3.842957 12 1 0 -1.836291 0.841707 2.876614 13 1 0 -0.430513 2.645128 1.092356 14 1 0 -1.788951 1.708212 0.529056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449459 0.000000 3 C 2.093080 1.480692 0.000000 4 C 2.664530 2.620663 1.427184 0.000000 5 C 2.499412 3.179384 2.497338 1.485669 0.000000 6 C 1.486644 2.579667 2.742282 2.500509 1.610660 7 H 2.123690 3.458260 3.707333 3.435149 2.263829 8 H 2.134199 2.823137 3.163958 2.883718 2.180536 9 H 1.077355 2.190260 2.810910 3.458200 3.176782 10 H 2.149098 1.083298 2.116839 3.471630 4.124801 11 H 2.942443 2.162699 1.078413 2.143223 3.367857 12 H 3.672603 3.390031 2.147262 1.078028 2.254142 13 H 2.914496 3.786679 3.020317 2.131001 1.083857 14 H 3.408151 4.033677 3.377328 2.158419 1.083770 6 7 8 9 10 6 C 0.000000 7 H 1.082220 0.000000 8 H 1.081334 1.748320 0.000000 9 H 2.199723 2.383421 3.005060 0.000000 10 H 3.516393 4.266447 3.837584 2.445731 0.000000 11 H 3.759176 4.659695 4.240016 3.417728 2.311345 12 H 3.411382 4.355584 3.569581 4.515300 4.203594 13 H 2.207277 2.469041 3.034257 3.257169 4.580826 14 H 2.216099 2.701407 2.383480 4.139577 5.047531 11 12 13 14 11 H 0.000000 12 H 2.590043 0.000000 13 H 3.686838 2.900365 0.000000 14 H 4.252261 2.502818 1.743695 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636607 -1.072692 0.242765 2 6 0 -1.611138 -0.193334 -0.372012 3 6 0 -0.875910 1.001809 0.100769 4 6 0 0.507901 1.315254 -0.053094 5 6 0 1.497195 0.225438 0.148924 6 6 0 0.773409 -1.165569 -0.219120 7 1 0 1.261526 -2.024908 0.221877 8 1 0 0.831371 -1.267609 -1.294068 9 1 0 -0.899084 -1.610344 1.138718 10 1 0 -2.602324 -0.222592 0.064139 11 1 0 -1.482883 1.718605 0.630638 12 1 0 0.753633 2.227407 -0.572457 13 1 0 1.821748 0.179725 1.182036 14 1 0 2.386910 0.334283 -0.460272 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6701552 4.4731790 2.7359371 Leave Link 202 at Fri Nov 21 21:24:28 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0117826119 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 21:24:30 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 4.024D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 21:24:33 2008, MaxMem= 209715200 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 21:24:35 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.136434966680 Leave Link 401 at Fri Nov 21 21:24:38 2008, MaxMem= 209715200 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 21:24:41 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000390 CU -0.004497 UV -0.000759 TOTAL -231.710889 ITN= 1 MaxIt= 64 E= -231.7052432601 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7113356621 DE=-6.09D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7124908983 DE=-1.16D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7126993225 DE=-2.08D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7126968436 DE= 2.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7126786651 DE= 1.82D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7126617741 DE= 1.69D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7126513352 DE= 1.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7126445288 DE= 6.81D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7126405198 DE= 4.01D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7126380180 DE= 2.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7126365386 DE= 1.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7126356269 DE= 9.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7126350833 DE= 5.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.7126347505 DE= 3.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.7126345505 DE= 2.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.7126344285 DE= 1.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.7126343547 DE= 7.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.7126343096 DE= 4.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.7126342822 DE= 2.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.7126342654 DE= 1.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -231.7126342551 DE= 1.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -231.7126342488 DE= 6.32D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7352832492 ( 69) 0.8003007 ( 33)-0.2957590 ( 49) 0.2622630 ( 31)-0.2376306 ( 70) 0.1897209 ( 110)-0.1495365 ( 90) 0.1381622 ( 50) 0.1245198 ( 68) 0.0874670 ( 20)-0.0831364 ( 91)-0.0796206 ( 89)-0.0630769 ( 67) 0.0603134 ( 101)-0.0585564 ( 48)-0.0559664 ( 111)-0.0497639 ( 11)-0.0421038 ( 128) 0.0419833 ( 146)-0.0357813 ( 47)-0.0333327 ( 127)-0.0310074 ( 141) 0.0283235 ( 157) 0.0263821 ( 62) 0.0230357 ( 58)-0.0226638 ( 80)-0.0195654 ( 137) 0.0193189 ( 103)-0.0184686 ( 60) 0.0177857 ( 78) 0.0172121 ( 108) 0.0168202 ( 32) 0.0167356 ( 131)-0.0157994 ( 24)-0.0147088 ( 27) 0.0137275 ( 158)-0.0132350 ( 120)-0.0121028 ( 135) 0.0120283 ( 142)-0.0119657 ( 109) 0.0116050 ( 95) 0.0111283 ( 119) 0.0103644 ( 45)-0.0099782 ( 82)-0.0099328 ( 126)-0.0097401 ( 144)-0.0095400 ( 129)-0.0095136 ( 130) 0.0094840 ( 88)-0.0094737 ( 85) 0.0091954 ( ( 2) EIGENVALUE -231.7126342449 ( 33) 0.8088493 ( 20)-0.3206845 ( 69) 0.2694169 ( 50)-0.2126064 ( 111) 0.1399019 ( 31)-0.1340911 ( 130) 0.1207616 ( 91) 0.1133871 ( 112) 0.1080858 ( 90) 0.0894537 ( 32) 0.0744385 ( 68)-0.0711002 ( 88) 0.0625152 ( 62)-0.0570918 ( 110)-0.0553451 ( 48)-0.0394541 ( 106)-0.0319308 ( 64)-0.0308005 ( 49)-0.0307908 ( 107)-0.0303693 ( 95)-0.0300451 ( 43) 0.0282262 ( 11) 0.0256015 ( 86)-0.0243075 ( 154) 0.0242719 ( 44) 0.0242032 ( 141) 0.0229137 ( 58) 0.0225647 ( 89) 0.0218834 ( 142) 0.0215530 ( 85)-0.0204643 ( 128) 0.0204137 ( 67) 0.0194220 ( 126)-0.0178143 ( 122) 0.0177075 ( 101)-0.0173228 ( 136)-0.0164678 ( 129) 0.0160422 ( 84) 0.0150946 ( 113) 0.0146150 ( 82) 0.0143632 ( 151)-0.0138506 ( 30)-0.0135978 ( 57) 0.0133963 ( 121)-0.0132196 ( 63) 0.0131368 ( 47)-0.0130961 ( 87) 0.0125524 ( 108) 0.0122148 ( 27)-0.0121993 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197256D+01 2 -0.255285D-01 0.246027D-01 3 0.819211D-02 -0.106955D-01 0.181952D+01 4 -0.199967D-01 -0.557545D-02 -0.263474D+00 0.936835D+00 5 -0.419511D-01 -0.941041D-02 0.121237D+00 0.642389D-01 0.262560D+00 6 -0.220964D-01 -0.706965D-02 -0.129194D+00 0.661754D+00 -0.512903D+00 6 6 0.983926D+00 Density Matrix for State 1 1 2 3 4 5 1 0.197754D+01 2 0.255285D-01 0.186772D-01 3 -0.819205D-02 0.106955D-01 0.183699D+01 4 0.199967D-01 0.557546D-02 0.263474D+00 0.267442D+00 5 0.419511D-01 0.941047D-02 -0.121237D+00 -0.642389D-01 0.280848D+00 6 0.220964D-01 0.706966D-02 0.129194D+00 -0.661754D+00 0.512903D+00 6 6 0.161851D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197505D+01 2 -0.112785D-07 0.216399D-01 3 0.332303D-07 0.208535D-07 0.182826D+01 4 -0.169154D-07 0.518051D-08 0.228577D-07 0.602139D+00 5 -0.151868D-08 0.285076D-07 0.123039D-07 0.100144D-07 0.271704D+00 6 -0.103771D-07 0.473349D-08 0.238871D-07 0.985205D-08 -0.195518D-07 6 6 0.130122D+01 MCSCF converged. Leave Link 510 at Fri Nov 21 21:31:21 2008, MaxMem= 209715200 cpu: 790.7 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 21:31:23 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 21:31:25 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0226490 Angle of DC (L=0.0891) and GD (L=0.2329) is 96.02 degs Angle of GriVec(L=0.1415) and GrOthr(L=0.1677) is 97.38 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.0570736454 -0.4924053746 -0.1904780157 0.3198931882 0.1175909039 0.5605558382 -0.1889059048 0.3628860243 -0.1610061638 -0.0871352419 -0.0531196540 -0.0173002552 0.0118845643 -0.1221022909 -0.0583002359 0.0812421554 0.0895220600 0.0495164945 0.0025916823 -0.0039848684 -0.0053865097 -0.0028493464 -0.0068445181 -0.0054983297 -0.0388291101 -0.0554544954 -0.0554229322 -0.0238470269 -0.0077922164 -0.0686733696 -0.0234169025 0.1078474160 -0.1262336665 0.0106279302 0.0345726411 0.0656763014 -0.0004521621 0.0330149552 0.0096095922 -0.0037301805 -0.0037305828 0.0029412520 Unit Gradient Difference -0.3325174161 0.3160321489 -0.0470764747 0.0347420720 -0.4938822531 0.1119009747 0.5197300834 0.3266756899 -0.0757725449 -0.2828146361 -0.0348431031 0.0210354669 -0.0114731038 -0.0811521400 -0.0809554456 0.1164540310 0.0608239924 0.0128885301 -0.0105597217 -0.0097366408 -0.0031414999 -0.0138308314 -0.0034276855 0.0114866837 -0.0156180901 -0.0999868940 -0.0458930040 0.0025277589 -0.0383034386 0.0351458097 -0.0308544146 0.0011663133 -0.0451707445 0.0213241169 0.0558022838 0.1067913857 0.0020737323 0.0248001743 0.0009455676 0.0008164193 -0.0239684475 -0.0021847048 Gradient of iOther State 0.0565807181 0.0007681211 0.0133872402 -0.0317098129 0.0555139423 -0.0639850638 -0.0439255990 -0.0727104888 0.0290636379 0.0409005134 0.0081250161 0.0000075707 0.0002873260 0.0445231354 0.0261136850 -0.0278466887 -0.0392770368 -0.0060920712 -0.0021754060 -0.0011346905 -0.0015632754 0.0038678877 0.0025941211 0.0011365042 0.0052374480 0.0159644400 0.0094392609 0.0005240292 0.0090063913 0.0043130617 0.0067868003 -0.0089665842 0.0164465167 -0.0062647529 -0.0104556877 -0.0254589029 -0.0002351261 -0.0046020501 -0.0028788877 -0.0020273373 0.0006513706 0.0000707237 Gradient of iVec State. -0.0208539622 0.0743638104 0.0024243505 -0.0236192855 -0.0594984226 -0.0379262296 0.0771060551 0.0033638050 0.0114181778 -0.0249596788 0.0000109612 0.0049061852 -0.0023844623 0.0256249072 0.0072612618 -0.0007275658 -0.0251127067 -0.0030906669 -0.0046344912 -0.0034021015 -0.0022948492 0.0006470458 0.0017959021 0.0038114548 0.0016004000 -0.0073199138 -0.0012480292 0.0011126787 0.0000865141 0.0124976090 -0.0003983925 -0.0086949801 0.0059274221 -0.0012989192 0.0025392166 -0.0005899594 0.0002477924 0.0011732671 -0.0026586895 -0.0018372144 -0.0049302591 -0.0004380373 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1415) and UGrDif(L=1.0000) is 45.56 degs Angle of Force (L=0.1415) and DerCp (L=1.0000) is 131.05 degs Projected Gradient of iVec State. 0.0067847987 -0.0027068015 -0.0106135452 0.0026676089 0.0003591128 0.0030821042 0.0080601907 0.0047240343 0.0039621545 -0.0050387525 -0.0014736996 0.0012144063 -0.0001433355 0.0223173225 0.0098635449 -0.0047146528 -0.0228189910 0.0002342001 -0.0033474751 -0.0028078113 -0.0024842055 0.0017524796 0.0014994005 0.0021624785 -0.0004608297 -0.0025677019 -0.0018520177 -0.0013539388 0.0031571139 0.0026336166 0.0004821670 0.0012121205 -0.0013288177 -0.0024238282 0.0002237906 -0.0050663497 0.0000003246 0.0017844886 -0.0018593138 -0.0022647569 -0.0029023784 0.0000517446 Projected Ivec Gradient: RMS= 0.00612 MAX= 0.02282 Scale Factor used = 0.045 Gradient Used -0.0082775781 0.0116088254 -0.0127460158 0.0042413556 -0.0220127697 0.0081509955 0.0316029284 0.0195217924 0.0005298092 -0.0178496923 -0.0030520228 0.0021672711 -0.0006630443 0.0186412922 0.0061964245 0.0005604828 -0.0200637853 0.0008180248 -0.0038258094 -0.0032488617 -0.0026265092 0.0011259705 0.0013441332 0.0026828024 -0.0011682981 -0.0070969090 -0.0039308794 -0.0012394364 0.0014220444 0.0042256517 -0.0009154765 0.0012649522 -0.0033749624 -0.0014578882 0.0027515230 -0.0002289126 0.0000942606 0.0029078871 -0.0018164815 -0.0022277748 -0.0039881014 -0.0000472182 Leave Link 1003 at Fri Nov 21 21:32:30 2008, MaxMem= 209715200 cpu: 122.4 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008131516 0.013775751 -0.010480992 2 6 -0.013696779 -0.006560703 0.018394164 3 6 0.030147285 -0.021679552 -0.001124454 4 6 -0.014126010 0.009417458 -0.006662640 5 6 0.006123429 -0.006548428 -0.017491563 6 6 -0.010874695 0.001233914 0.016845096 7 1 -0.002692016 0.004743880 0.001529420 8 1 -0.000067485 -0.002945714 -0.001261010 9 1 -0.002349655 0.004591894 0.006369968 10 1 -0.002382698 -0.002741648 -0.002867170 11 1 0.001988231 0.003076090 -0.000642790 12 1 0.000684243 0.000757678 -0.002950670 13 1 0.002636509 0.001054593 -0.001923787 14 1 -0.003521876 0.001824790 0.002266428 ------------------------------------------------------------------- Cartesian Forces: Max 0.030147285 RMS 0.009289686 Leave Link 716 at Fri Nov 21 21:32:32 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106764376 RMS 0.020906252 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.01142 0.01827 0.02074 0.02232 0.02650 Eigenvalues --- 0.03636 0.04950 0.05933 0.06532 0.06980 Eigenvalues --- 0.11119 0.14489 0.15039 0.15908 0.15984 Eigenvalues --- 0.16035 0.16245 0.16821 0.19360 0.22872 Eigenvalues --- 0.29671 0.35038 0.35291 0.35573 0.35693 Eigenvalues --- 0.36113 0.36305 0.36480 0.36516 0.37152 Eigenvalues --- 0.41260 0.42692 0.48114 0.60418 1.19226 Eigenvalues --- 8.306071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 80.84 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.05392561 RMS(Int)= 0.00210984 Iteration 2 RMS(Cart)= 0.00199968 RMS(Int)= 0.00101586 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00101586 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73908 0.00356 0.00000 0.02583 0.02583 2.76491 R2 2.80935 0.00096 0.00000 0.05028 0.05028 2.85963 R3 2.03591 -0.00063 0.00000 -0.00061 -0.00061 2.03529 R4 2.79810 -0.03589 0.00000 -0.00489 -0.00489 2.79321 R5 2.04714 -0.00282 0.00000 -0.00499 -0.00499 2.04214 R6 2.69699 0.01833 0.00000 0.04725 0.04725 2.74424 R7 2.03791 0.00034 0.00000 0.00327 0.00327 2.04118 R8 2.80751 0.01430 0.00000 0.03619 0.03619 2.84369 R9 2.03718 -0.00216 0.00000 -0.00579 -0.00579 2.03139 R10 2.04819 0.00187 0.00000 0.00962 0.00962 2.05781 R11 2.04803 0.00218 0.00000 0.00455 0.00455 2.05258 R12 2.04510 0.00017 0.00000 0.00768 0.00768 2.05278 R13 2.04343 0.00282 0.00000 0.01258 0.01258 2.05600 A1 2.14577 -0.03231 0.00000 -0.03588 -0.03604 2.10973 A2 2.08482 0.01403 0.00000 0.00256 0.00242 2.08724 A3 2.04685 0.01664 0.00000 0.03013 0.02995 2.07679 A4 1.59121 -0.10676 0.00000 -0.02109 -0.02104 1.57017 A5 2.01310 0.02415 0.00000 0.01320 0.01328 2.02638 A6 1.92577 0.03424 0.00000 0.01785 0.01790 1.94368 A7 2.24503 -0.05107 0.00000 -0.00316 -0.00347 2.24156 A8 1.99754 0.02599 0.00000 0.01086 0.01054 2.00808 A9 2.04062 0.02507 0.00000 -0.00777 -0.00808 2.03254 A10 2.05996 -0.01514 0.00000 0.00215 0.00168 2.06164 A11 2.04743 0.01052 0.00000 0.01296 0.01251 2.05994 A12 2.13460 0.00282 0.00000 0.00005 -0.00045 2.13415 A13 1.93901 0.00384 0.00000 -0.06572 -0.06792 1.87108 A14 1.97856 -0.00506 0.00000 -0.04504 -0.04707 1.93149 A15 1.86942 0.00004 0.00000 -0.02695 -0.03166 1.83775 A16 1.92921 0.00590 0.00000 -0.02638 -0.02705 1.90216 A17 1.94506 -0.00225 0.00000 -0.02733 -0.02799 1.91707 A18 1.88176 0.00058 0.00000 -0.02929 -0.03071 1.85106 D1 -1.16343 0.00666 0.00000 -0.00422 -0.00437 -1.16780 D2 -3.13956 0.01851 0.00000 -0.01630 -0.01642 3.12721 D3 1.85991 -0.00892 0.00000 -0.03483 -0.03471 1.82521 D4 -0.11622 0.00292 0.00000 -0.04691 -0.04676 -0.16297 D5 -2.92228 -0.01206 0.00000 0.00477 0.00405 -2.91823 D6 -0.82999 -0.00887 0.00000 -0.06774 -0.06727 -0.89726 D7 0.33515 0.00328 0.00000 0.03639 0.03593 0.37108 D8 2.42744 0.00647 0.00000 -0.03611 -0.03540 2.39204 D9 0.89969 -0.00017 0.00000 0.03909 0.03901 0.93870 D10 -2.24029 0.01073 0.00000 0.08768 0.08782 -2.15247 D11 2.95315 -0.01226 0.00000 0.04828 0.04814 3.00129 D12 -0.18683 -0.00137 0.00000 0.09687 0.09694 -0.08989 D13 -0.73536 0.01512 0.00000 0.01231 0.01207 -0.72329 D14 2.10915 0.00935 0.00000 0.06544 0.06546 2.17461 D15 2.40459 0.00399 0.00000 -0.03729 -0.03731 2.36728 D16 -1.03409 -0.00177 0.00000 0.01584 0.01608 -1.01800 D17 -1.58195 -0.00018 0.00000 -0.09040 -0.08848 -1.67043 D18 2.59507 0.00053 0.00000 0.02436 0.02230 2.61737 D19 1.87245 0.00473 0.00000 -0.14869 -0.14663 1.72583 D20 -0.23371 0.00544 0.00000 -0.03393 -0.03585 -0.26955 Item Value Threshold Converged? Maximum Force 0.106764 0.000450 NO RMS Force 0.020906 0.000300 NO Maximum Displacement 0.153805 0.001800 NO RMS Displacement 0.054158 0.001200 NO Predicted change in Energy=-5.374852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 21:32:34 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294885 0.279428 1.010803 2 6 0 1.064490 -0.728788 2.045769 3 6 0 0.243689 0.238640 2.804162 4 6 0 -0.900892 1.005945 2.345873 5 6 0 -0.841321 1.616591 0.971814 6 6 0 0.158759 0.774971 0.142714 7 1 0 0.570295 1.334039 -0.692806 8 1 0 -0.369653 -0.070805 -0.292218 9 1 0 2.249666 0.774545 0.953824 10 1 0 1.932476 -1.036935 2.610981 11 1 0 0.572422 0.422876 3.816439 12 1 0 -1.820269 0.919095 2.896105 13 1 0 -0.507291 2.646155 1.091090 14 1 0 -1.835460 1.686119 0.539798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463126 0.000000 3 C 2.079137 1.478104 0.000000 4 C 2.670520 2.638577 1.452188 0.000000 5 C 2.520496 3.207227 2.536434 1.504818 0.000000 6 C 1.513249 2.589066 2.716279 2.455630 1.547867 7 H 2.130615 3.463998 3.679043 3.391992 2.200785 8 H 2.142711 2.820619 3.171673 2.898470 2.160452 9 H 1.077030 2.203859 2.781167 3.452153 3.203680 10 H 2.167926 1.080657 2.125185 3.503087 4.173970 11 H 2.900711 2.168809 1.080145 2.161755 3.393452 12 H 3.696988 3.429348 2.175177 1.074966 2.268863 13 H 2.975850 3.843456 3.048724 2.102307 1.088947 14 H 3.464057 4.063181 3.397853 2.144286 1.086179 6 7 8 9 10 6 C 0.000000 7 H 1.086283 0.000000 8 H 1.087990 1.737112 0.000000 9 H 2.242720 2.417584 3.021269 0.000000 10 H 3.538562 4.288597 3.829069 2.475528 0.000000 11 H 3.713670 4.600382 4.244088 3.336372 2.331078 12 H 3.393890 4.332120 3.639999 4.511953 4.241515 13 H 2.200993 2.462748 3.051943 3.335053 4.672011 14 H 2.228178 2.725974 2.434671 4.206025 5.089418 11 12 13 14 11 H 0.000000 12 H 2.611172 0.000000 13 H 3.679168 2.822185 0.000000 14 H 4.257940 2.478052 1.729053 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683007 -1.054733 0.261659 2 6 0 -1.627739 -0.152047 -0.396655 3 6 0 -0.864460 1.010469 0.104096 4 6 0 0.552031 1.292928 -0.046311 5 6 0 1.523351 0.155065 0.115806 6 6 0 0.753756 -1.149328 -0.203840 7 1 0 1.216416 -2.019938 0.252225 8 1 0 0.783425 -1.320674 -1.277842 9 1 0 -0.971439 -1.556000 1.170247 10 1 0 -2.637077 -0.156186 -0.010602 11 1 0 -1.435421 1.713295 0.692953 12 1 0 0.835934 2.231801 -0.486162 13 1 0 1.877322 0.177934 1.145362 14 1 0 2.407245 0.315645 -0.494712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7874761 4.3641199 2.7252423 Leave Link 202 at Fri Nov 21 21:32:36 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.5613512429 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 21:32:38 2008, MaxMem= 209715200 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.973D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 21:32:41 2008, MaxMem= 209715200 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 21:32:43 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.131034661899 Leave Link 401 at Fri Nov 21 21:32:46 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 21:32:49 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000594 CU -0.002801 UV -0.000793 TOTAL -231.710892 ITN= 1 MaxIt= 64 E= -231.7067038839 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7111856049 DE=-4.48D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7119623234 DE=-7.77D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7124612995 DE=-4.99D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7124831649 DE=-2.19D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7124659316 DE= 1.72D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7124447384 DE= 2.12D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7124303693 DE= 1.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7124207053 DE= 9.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7124147629 DE= 5.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7124110751 DE= 3.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7124088652 DE= 2.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7124075330 DE= 1.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7124067444 DE= 7.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.7124062766 DE= 4.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.7124060023 DE= 2.74D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.7124058417 DE= 1.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.7124057485 DE= 9.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.7124056946 DE= 5.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.7124056638 DE= 3.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.7124056464 DE= 1.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -231.7124056366 DE= 9.79D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7348436238 ( 69) 0.8219843 ( 49) 0.2798911 ( 31)-0.2472606 ( 70) 0.1779069 ( 110)-0.1545066 ( 90) 0.1527238 ( 20)-0.1494892 ( 50) 0.1337137 ( 33)-0.1300225 ( 91)-0.0865645 ( 68) 0.0688120 ( 67) 0.0672117 ( 11)-0.0669999 ( 89)-0.0664493 ( 48)-0.0629389 ( 101)-0.0603833 ( 128) 0.0424573 ( 146)-0.0367781 ( 47)-0.0352652 ( 130) 0.0337751 ( 141) 0.0309528 ( 127)-0.0285399 ( 157) 0.0248003 ( 111)-0.0239960 ( 80)-0.0208098 ( 58)-0.0187007 ( 60) 0.0185227 ( 108) 0.0180561 ( 103)-0.0176557 ( 137) 0.0167544 ( 131)-0.0164775 ( 78) 0.0160894 ( 106)-0.0152395 ( 32) 0.0149734 ( 24)-0.0149437 ( 158)-0.0137003 ( 126)-0.0135376 ( 120)-0.0129749 ( 135) 0.0124477 ( 44) 0.0121982 ( 27) 0.0113761 ( 82)-0.0113368 ( 62) 0.0110762 ( 119) 0.0102828 ( 45)-0.0094691 ( 138) 0.0092570 ( 142)-0.0091301 ( 123) 0.0087133 ( 109) 0.0085924 ( 4) 0.0083972 ( ( 2) EIGENVALUE -231.7124056312 ( 33) 0.8376418 ( 20)-0.3298230 ( 50)-0.2320532 ( 111) 0.1449539 ( 130) 0.1266161 ( 91) 0.1262129 ( 69) 0.1139001 ( 112) 0.1076953 ( 90) 0.0927203 ( 49)-0.0922160 ( 31)-0.0776458 ( 32) 0.0700564 ( 88) 0.0644357 ( 68)-0.0611635 ( 62)-0.0595319 ( 48)-0.0420731 ( 89) 0.0373124 ( 95)-0.0316142 ( 107)-0.0297819 ( 106)-0.0294653 ( 43) 0.0274850 ( 64)-0.0271618 ( 44) 0.0249594 ( 86)-0.0242631 ( 154) 0.0238168 ( 142) 0.0220177 ( 85)-0.0211901 ( 58) 0.0211603 ( 141) 0.0210464 ( 11) 0.0182153 ( 122) 0.0177253 ( 110)-0.0170522 ( 136)-0.0169414 ( 129) 0.0165792 ( 126)-0.0163909 ( 82) 0.0159486 ( 78)-0.0156446 ( 27)-0.0148969 ( 113) 0.0148154 ( 151)-0.0143530 ( 121)-0.0141241 ( 84) 0.0139372 ( 137)-0.0137352 ( 63) 0.0128891 ( 30)-0.0128367 ( 57) 0.0126693 ( 15)-0.0125555 ( 159) 0.0123376 ( 128) 0.0123069 ( 92) 0.0120725 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197248D+01 2 -0.131027D-01 0.247801D-01 3 0.151999D-01 -0.599723D-02 0.180761D+01 4 -0.343754D-01 -0.584880D-02 -0.326950D+00 0.100395D+01 5 -0.315580D-01 -0.976761D-02 0.822771D-01 -0.686586D-01 0.261117D+00 6 -0.223006D-01 -0.412831D-02 -0.116768D+00 0.334523D+00 -0.537634D+00 6 6 0.930066D+00 Density Matrix for State 1 1 2 3 4 5 1 0.197791D+01 2 0.131026D-01 0.182780D-01 3 -0.152000D-01 0.599731D-02 0.183178D+01 4 0.343756D-01 0.584859D-02 0.326950D+00 0.224758D+00 5 0.315579D-01 0.976777D-02 -0.822770D-01 0.686588D-01 0.311054D+00 6 0.223005D-01 0.412818D-02 0.116768D+00 -0.334523D+00 0.537634D+00 6 6 0.163622D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197519D+01 2 -0.379802D-07 0.215290D-01 3 -0.662469D-07 0.393720D-07 0.181969D+01 4 0.670486D-07 -0.105976D-06 0.217151D-08 0.614356D+00 5 -0.493552D-07 0.780502D-07 0.475725D-07 0.102060D-06 0.286086D+00 6 -0.307420D-07 -0.648097D-07 0.129922D-06 -0.364013D-09 0.247190D-07 6 6 0.128314D+01 MCSCF converged. Leave Link 510 at Fri Nov 21 21:39:25 2008, MaxMem= 209715200 cpu: 783.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 21:39:27 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 21:39:30 2008, MaxMem= 209715200 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0224380 Angle of DC (L=0.0918) and GD (L=0.2299) is 88.33 degs Angle of GriVec(L=0.1349) and GrOthr(L=0.1549) is 104.75 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.1061264633 -0.4508301782 -0.1998620015 0.2976829096 0.0063431325 0.5555600829 -0.0252180367 0.4554734811 -0.1854641582 -0.1541264801 -0.0724241564 0.0046669382 0.0009479808 -0.0914387224 -0.0740796005 0.0742292077 0.0774889982 0.0502127952 -0.0005616837 -0.0042506353 -0.0034737423 -0.0051592254 -0.0038577000 -0.0007793712 -0.0380148024 -0.0642933392 -0.0568922961 -0.0191231260 -0.0124576504 -0.0553541352 -0.0336565705 0.1042412170 -0.1239430955 0.0113069098 0.0341221605 0.0813932414 -0.0020444700 0.0310945310 0.0058249261 -0.0001361497 -0.0092111384 0.0021904167 Unit Gradient Difference -0.3044027072 0.4157997164 -0.0071645061 -0.0460722116 -0.5059367457 -0.0014304207 0.5619689934 0.2360875555 -0.0312416607 -0.2553113825 -0.0146071485 0.0187198927 -0.0114845534 -0.0367600552 -0.0635570928 0.0820102154 0.0398017559 -0.0023058047 -0.0101996383 -0.0070441772 -0.0008702936 -0.0098996221 -0.0018980735 0.0118296834 -0.0089174183 -0.0906024970 -0.0339837393 0.0027792808 -0.0358963076 0.0377080806 -0.0227202887 -0.0291591740 -0.0096773559 0.0200067064 0.0367864252 0.0882350747 -0.0011209657 0.0137914751 -0.0032658334 0.0033635920 -0.0203627495 -0.0029960242 Gradient of iOther State 0.0447698835 -0.0233244012 0.0182012552 -0.0254790889 0.0627031843 -0.0520300011 -0.0675638066 -0.0660549131 0.0224745462 0.0493686076 0.0140723006 -0.0012621031 0.0044008790 -0.0040297264 0.0132945401 -0.0132310618 -0.0033301555 -0.0025777181 -0.0007031448 -0.0014733398 -0.0007742631 0.0030260053 -0.0014642275 -0.0027697903 0.0023916026 0.0154579982 0.0086267829 0.0011338880 0.0083719680 0.0022574346 0.0056105531 -0.0054801132 0.0136488520 -0.0050188470 -0.0086355420 -0.0218721319 0.0011723238 0.0040762309 -0.0004513902 0.0001222063 0.0091107365 0.0032339866 Gradient of iVec State. -0.0252008543 0.0722523209 0.0165544046 -0.0360693582 -0.0535926519 -0.0523588010 0.0616117368 -0.0117872602 0.0152932630 -0.0093178804 0.0107146664 0.0030408965 0.0017610120 -0.0124794810 -0.0013148459 0.0056200034 0.0058187718 -0.0031077359 -0.0030476582 -0.0030925313 -0.0009743109 0.0007504544 -0.0019005232 -0.0000505908 0.0003418234 -0.0053681095 0.0008151989 0.0017727402 0.0001207565 0.0109251047 0.0003880129 -0.0121827110 0.0114243917 -0.0004200574 -0.0001797259 -0.0015902056 0.0009146559 0.0072463725 -0.0012020825 0.0008953696 0.0044301060 0.0025453133 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1349) and UGrDif(L=1.0000) is 40.67 degs Angle of Force (L=0.1349) and DerCp (L=1.0000) is 128.24 degs Projected Gradient of iVec State. -0.0029165598 -0.0079336640 0.0005996806 -0.0064999281 -0.0012972452 -0.0058251366 0.0020073074 0.0020874705 0.0030042031 0.0039357197 0.0061620598 0.0015152117 0.0030152266 -0.0163531245 -0.0009972795 0.0034268661 0.0082164457 0.0013207778 -0.0020509635 -0.0027267074 -0.0011753105 0.0013325739 -0.0020284229 -0.0013260397 -0.0019198778 -0.0014662283 -0.0004580033 -0.0001083403 0.0027533783 0.0024450632 -0.0000975271 -0.0004954664 0.0020657353 -0.0015229905 -0.0010945114 -0.0038220784 0.0008586434 0.0084315581 -0.0003815724 0.0005398499 0.0057444577 0.0030347487 Projected Ivec Gradient: RMS= 0.00425 MAX= 0.01635 Scale Factor used = 0.045 Gradient Used -0.0165769313 0.0107257580 0.0002781663 -0.0085674640 -0.0240016552 -0.0058893282 0.0272262197 0.0126821322 0.0016022028 -0.0075216302 0.0055065497 0.0023552854 0.0024998460 -0.0180027682 -0.0038494667 0.0071071553 0.0100025887 0.0012173026 -0.0025086823 -0.0030428218 -0.0012143658 0.0008883186 -0.0021136009 -0.0007951710 -0.0023200557 -0.0055321046 -0.0019830570 0.0000163827 0.0011424961 0.0041372505 -0.0011171225 -0.0018040131 0.0016314544 -0.0006251698 0.0005563157 0.0001375575 0.0008083389 0.0090504641 -0.0005281299 0.0006907944 0.0048306593 0.0029002991 Leave Link 1003 at Fri Nov 21 21:40:36 2008, MaxMem= 209715200 cpu: 124.3 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005228767 0.008833483 -0.016868417 2 6 -0.014792671 0.012098172 0.017859905 3 6 0.023288223 -0.018974956 0.001510063 4 6 -0.003280857 0.002188701 -0.008768691 5 6 -0.005659163 0.003209831 0.017402245 6 6 0.009134098 -0.006211541 -0.005479989 7 1 -0.002531364 0.002766142 0.001722669 8 1 -0.000089632 0.000286815 0.002407991 9 1 -0.003283242 0.003491865 0.004116620 10 1 -0.001698956 -0.003382620 -0.002023324 11 1 -0.002573445 -0.000440646 0.000589304 12 1 -0.000188641 0.000218608 -0.000797416 13 1 0.005549685 -0.000922434 -0.007154952 14 1 0.001354733 -0.003161418 -0.004516009 ------------------------------------------------------------------- Cartesian Forces: Max 0.023288223 RMS 0.008124939 Leave Link 716 at Fri Nov 21 21:40:38 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022697846 RMS 0.006143554 Search for a local minimum. Step number 10 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.01378 0.01803 0.02127 0.02215 0.02558 Eigenvalues --- 0.04198 0.05004 0.06466 0.06677 0.08723 Eigenvalues --- 0.11252 0.14550 0.15502 0.15841 0.15979 Eigenvalues --- 0.16093 0.16378 0.19066 0.19698 0.22657 Eigenvalues --- 0.29370 0.35033 0.35326 0.35686 0.36060 Eigenvalues --- 0.36148 0.36440 0.36508 0.36637 0.37020 Eigenvalues --- 0.40659 0.43634 0.48661 0.58798 1.32458 Eigenvalues --- 7.888791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 68.52 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.05061149 RMS(Int)= 0.00169569 Iteration 2 RMS(Cart)= 0.00205168 RMS(Int)= 0.00028735 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00028734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76491 0.01567 0.00000 0.02000 0.02000 2.78490 R2 2.85963 -0.00512 0.00000 -0.00436 -0.00436 2.85526 R3 2.03529 -0.00159 0.00000 0.00012 0.00012 2.03541 R4 2.79321 -0.02270 0.00000 -0.03360 -0.03360 2.75961 R5 2.04214 -0.00147 0.00000 -0.00502 -0.00502 2.03713 R6 2.74424 0.00379 0.00000 0.03105 0.03105 2.77529 R7 2.04118 -0.00027 0.00000 0.00190 0.00190 2.04308 R8 2.84369 -0.00542 0.00000 0.00158 0.00158 2.84528 R9 2.03139 -0.00030 0.00000 -0.00406 -0.00406 2.02733 R10 2.05781 0.00007 0.00000 0.00365 0.00365 2.06146 R11 2.05258 0.00034 0.00000 0.00365 0.00365 2.05623 R12 2.05278 -0.00091 0.00000 0.00132 0.00132 2.05410 R13 2.05600 -0.00107 0.00000 0.00344 0.00344 2.05945 A1 2.10973 0.00094 0.00000 -0.02522 -0.02616 2.08357 A2 2.08724 -0.00087 0.00000 0.00226 0.00135 2.08859 A3 2.07679 -0.00014 0.00000 0.01284 0.01187 2.08866 A4 1.57017 -0.00270 0.00000 0.02170 0.02151 1.59168 A5 2.02638 0.00491 0.00000 0.01101 0.01078 2.03716 A6 1.94368 -0.00172 0.00000 0.00863 0.00837 1.95205 A7 2.24156 -0.01419 0.00000 -0.00735 -0.00736 2.23420 A8 2.00808 0.00880 0.00000 0.01187 0.01186 2.01994 A9 2.03254 0.00528 0.00000 -0.00485 -0.00486 2.02768 A10 2.06164 -0.01044 0.00000 0.00576 0.00565 2.06730 A11 2.05994 0.00616 0.00000 0.00543 0.00530 2.06524 A12 2.13415 0.00374 0.00000 -0.01718 -0.01726 2.11689 A13 1.87108 0.01386 0.00000 0.02103 0.02089 1.89198 A14 1.93149 0.00611 0.00000 0.01216 0.01204 1.94353 A15 1.83775 -0.00001 0.00000 0.00263 0.00236 1.84011 A16 1.90216 0.00526 0.00000 0.03003 0.02970 1.93186 A17 1.91707 -0.00120 0.00000 0.00637 0.00603 1.92310 A18 1.85106 0.00138 0.00000 0.02908 0.02842 1.87948 D1 -1.16780 -0.00606 0.00000 -0.03950 -0.03958 -1.20738 D2 3.12721 -0.00372 0.00000 -0.06330 -0.06356 3.06365 D3 1.82521 -0.00669 0.00000 -0.11758 -0.11732 1.70788 D4 -0.16297 -0.00436 0.00000 -0.14138 -0.14131 -0.30428 D5 -2.91823 -0.00291 0.00000 -0.01197 -0.01231 -2.93054 D6 -0.89726 0.00106 0.00000 0.04349 0.04368 -0.85358 D7 0.37108 -0.00222 0.00000 0.06651 0.06632 0.43740 D8 2.39204 0.00175 0.00000 0.12197 0.12231 2.51435 D9 0.93870 -0.00563 0.00000 -0.04703 -0.04713 0.89157 D10 -2.15247 -0.00294 0.00000 -0.03879 -0.03885 -2.19133 D11 3.00129 -0.00182 0.00000 -0.02356 -0.02350 2.97779 D12 -0.08989 0.00087 0.00000 -0.01532 -0.01522 -0.10511 D13 -0.72329 0.00415 0.00000 0.06510 0.06517 -0.65813 D14 2.17461 0.00237 0.00000 0.03652 0.03643 2.21103 D15 2.36728 0.00150 0.00000 0.05717 0.05726 2.42455 D16 -1.01800 -0.00028 0.00000 0.02859 0.02853 -0.98948 D17 -1.67043 0.00537 0.00000 -0.04437 -0.04417 -1.71460 D18 2.61737 -0.00542 0.00000 -0.06534 -0.06537 2.55200 D19 1.72583 0.00700 0.00000 -0.01802 -0.01800 1.70783 D20 -0.26955 -0.00379 0.00000 -0.03900 -0.03920 -0.30876 Item Value Threshold Converged? Maximum Force 0.022698 0.000450 NO RMS Force 0.006144 0.000300 NO Maximum Displacement 0.179229 0.001800 NO RMS Displacement 0.050938 0.001200 NO Predicted change in Energy=-2.980132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 21:40:40 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298343 0.299706 1.001421 2 6 0 1.063880 -0.720418 2.038816 3 6 0 0.252424 0.212362 2.815992 4 6 0 -0.879522 1.027018 2.355694 5 6 0 -0.815474 1.630392 0.977711 6 6 0 0.150803 0.741351 0.123332 7 1 0 0.513919 1.326535 -0.717641 8 1 0 -0.371185 -0.126930 -0.278299 9 1 0 2.212401 0.869388 1.010863 10 1 0 1.926343 -1.057792 2.590562 11 1 0 0.556342 0.355464 3.843633 12 1 0 -1.806110 0.960521 2.892304 13 1 0 -0.489124 2.667162 1.070566 14 1 0 -1.801245 1.677114 0.519393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473708 0.000000 3 C 2.096246 1.460323 0.000000 4 C 2.665734 2.632633 1.468618 0.000000 5 C 2.497901 3.191273 2.555483 1.505656 0.000000 6 C 1.510940 2.576733 2.746011 2.475200 1.566540 7 H 2.150551 3.477143 3.714340 3.387739 2.175737 8 H 2.146398 2.789384 3.174689 2.920261 2.205252 9 H 1.077092 2.214332 2.744391 3.375412 3.122219 10 H 2.182328 1.078002 2.113319 3.503495 4.164755 11 H 2.938001 2.161593 1.081152 2.174086 3.423570 12 H 3.694556 3.433779 2.191604 1.072817 2.257377 13 H 2.967265 3.850327 3.102007 2.119914 1.090879 14 H 3.425938 4.033081 3.411366 2.155041 1.088110 6 7 8 9 10 6 C 0.000000 7 H 1.086982 0.000000 8 H 1.089812 1.757553 0.000000 9 H 2.248175 2.466079 3.054424 0.000000 10 H 3.532235 4.315572 3.791504 2.508247 0.000000 11 H 3.762182 4.663689 4.252451 3.321330 2.333320 12 H 3.397756 4.306762 3.646133 4.438080 4.253921 13 H 2.239532 2.449705 3.104882 3.245579 4.692563 14 H 2.200683 2.648234 2.436382 4.123507 5.066001 11 12 13 14 11 H 0.000000 12 H 2.617690 0.000000 13 H 3.758570 2.822375 0.000000 14 H 4.284337 2.478756 1.733681 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619555 -1.081952 0.290788 2 6 0 -1.610399 -0.224720 -0.383894 3 6 0 -0.929401 0.980609 0.080827 4 6 0 0.495226 1.317111 -0.037688 5 6 0 1.508520 0.215904 0.128374 6 6 0 0.796674 -1.131858 -0.233372 7 1 0 1.346061 -1.951732 0.222162 8 1 0 0.793305 -1.293942 -1.311059 9 1 0 -0.844632 -1.496529 1.259082 10 1 0 -2.624169 -0.277750 -0.021202 11 1 0 -1.543018 1.687419 0.621924 12 1 0 0.761160 2.256587 -0.482211 13 1 0 1.889170 0.249392 1.150138 14 1 0 2.375732 0.375984 -0.509043 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7279906 4.3696621 2.7266698 Leave Link 202 at Fri Nov 21 21:40:42 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1693247715 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 21:40:44 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 4.079D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 21:40:46 2008, MaxMem= 209715200 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 21:40:48 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.126638500792 Leave Link 401 at Fri Nov 21 21:40:51 2008, MaxMem= 209715200 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 21:40:55 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000884 CU -0.002598 UV -0.001152 TOTAL -231.716642 ITN= 1 MaxIt= 64 E= -231.7120087732 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7179981333 DE=-5.99D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7188444191 DE=-8.46D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7190903033 DE=-2.46D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7191709941 DE=-8.07D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7192108963 DE=-3.99D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7192305834 DE=-1.97D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7192414490 DE=-1.09D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7192474688 DE=-6.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7192509561 DE=-3.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7192529778 DE=-2.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7192541755 DE=-1.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7192548850 DE=-7.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7192553105 DE=-4.25D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.7192555659 DE=-2.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.7192557205 DE=-1.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.7192558143 DE=-9.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.7192558717 DE=-5.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.7192559069 DE=-3.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.7192559288 DE=-2.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.7192559423 DE=-1.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -231.7192559509 DE=-8.53D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7302403240 ( 69) 0.7828930 ( 49) 0.2860638 ( 33)-0.2747737 ( 31)-0.2238650 ( 50) 0.1803101 ( 70) 0.1774574 ( 110)-0.1517545 ( 90) 0.1487694 ( 20)-0.1154543 ( 91)-0.1053240 ( 68) 0.0816799 ( 11)-0.0766842 ( 89)-0.0747058 ( 67) 0.0673539 ( 48)-0.0614188 ( 101)-0.0562186 ( 111)-0.0479120 ( 146)-0.0389081 ( 128) 0.0388851 ( 47)-0.0303232 ( 141) 0.0276342 ( 127)-0.0273403 ( 157) 0.0253248 ( 130) 0.0234672 ( 58)-0.0216859 ( 80)-0.0210811 ( 62) 0.0206816 ( 137) 0.0178657 ( 103)-0.0166596 ( 60) 0.0161257 ( 108) 0.0159347 ( 78) 0.0158615 ( 131)-0.0155260 ( 82)-0.0141296 ( 24)-0.0132318 ( 142)-0.0131712 ( 112)-0.0130749 ( 27) 0.0126246 ( 120)-0.0124341 ( 158)-0.0123355 ( 135) 0.0120266 ( 109) 0.0109350 ( 126)-0.0107284 ( 119) 0.0105681 ( 129)-0.0103446 ( 45)-0.0103301 ( 106)-0.0097886 ( 154)-0.0095144 ( 85) 0.0095103 ( 44) 0.0093990 ( ( 2) EIGENVALUE -231.7192559563 ( 33) 0.8057400 ( 20)-0.3456604 ( 69) 0.2536213 ( 50)-0.2128805 ( 111) 0.1386118 ( 130) 0.1297570 ( 90) 0.1236008 ( 31)-0.1089305 ( 91) 0.1011606 ( 112) 0.0961368 ( 32) 0.0729738 ( 88) 0.0630927 ( 62)-0.0553435 ( 48)-0.0538552 ( 49)-0.0520900 ( 68)-0.0520722 ( 110)-0.0459349 ( 106)-0.0316842 ( 95)-0.0293080 ( 89) 0.0287263 ( 107)-0.0275349 ( 64)-0.0268961 ( 43) 0.0266407 ( 141) 0.0259952 ( 44) 0.0254664 ( 86)-0.0228057 ( 70) 0.0227711 ( 142) 0.0222924 ( 154) 0.0219465 ( 85)-0.0199018 ( 67) 0.0192117 ( 128) 0.0188147 ( 126)-0.0181114 ( 122) 0.0180834 ( 58) 0.0167813 ( 101)-0.0161304 ( 136)-0.0158107 ( 47)-0.0157904 ( 129) 0.0153858 ( 151)-0.0139944 ( 123) 0.0139562 ( 82) 0.0139543 ( 30)-0.0139352 ( 113) 0.0138185 ( 84) 0.0135471 ( 27)-0.0123588 ( 63) 0.0122363 ( 57) 0.0122204 ( 15)-0.0119020 ( 78)-0.0117455 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197391D+01 2 -0.297040D-01 0.230107D-01 3 0.806317D-02 -0.121468D-01 0.181597D+01 4 -0.200300D-01 -0.713917D-02 -0.250475D+00 0.954018D+00 5 -0.382752D-01 -0.769010D-02 0.139891D+00 0.282942D-01 0.262608D+00 6 -0.218359D-01 -0.449267D-02 -0.174516D+00 0.580014D+00 -0.563482D+00 6 6 0.970480D+00 Density Matrix for State 1 1 2 3 4 5 1 0.197902D+01 2 0.297040D-01 0.173918D-01 3 -0.806349D-02 0.121465D-01 0.180995D+01 4 0.200302D-01 0.713901D-02 0.250475D+00 0.308225D+00 5 0.382754D-01 0.768987D-02 -0.139891D+00 -0.282938D-01 0.295922D+00 6 0.218362D-01 0.449258D-02 0.174516D+00 -0.580014D+00 0.563482D+00 6 6 0.158949D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197646D+01 2 0.275868D-07 0.202013D-01 3 -0.161515D-06 -0.122433D-06 0.181296D+01 4 0.802554D-07 -0.836962D-07 -0.944107D-07 0.631121D+00 5 0.838382D-07 -0.112253D-06 0.162710D-06 0.174806D-06 0.279265D+00 6 0.127417D-06 -0.443231D-07 0.684763D-07 -0.128347D-06 0.373334D-07 6 6 0.127998D+01 MCSCF converged. Leave Link 510 at Fri Nov 21 21:47:31 2008, MaxMem= 209715200 cpu: 784.7 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 21:47:33 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 21:47:36 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0109844 Angle of DC (L=0.0902) and GD (L=0.2255) is 100.67 degs Angle of GriVec(L=0.1041) and GrOthr(L=0.1866) is 97.72 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.0000102793 -0.5336757618 -0.1866656810 0.2865880890 0.1461484381 0.5428377087 -0.1525013833 0.3761400240 -0.1739391590 -0.1132439570 -0.0781299711 0.0014999639 0.0050673767 -0.0905505448 -0.0645424684 0.0619158786 0.0717219706 0.0472605382 0.0011385516 -0.0061122554 -0.0047087985 0.0005012212 -0.0033652584 -0.0036756127 -0.0370007589 -0.0331443674 -0.0376891044 -0.0200856887 -0.0098999433 -0.0606947135 -0.0312333746 0.1066480248 -0.1343234402 0.0028968105 0.0284375603 0.0658090950 -0.0019464705 0.0297908810 0.0060986565 -0.0020860153 -0.0040087966 0.0027330155 Unit Gradient Difference -0.2940181329 0.2770526616 -0.0399160025 0.0128353382 -0.4905140124 0.1117156394 0.5399086706 0.3765777337 -0.0788271378 -0.2918177218 -0.0434268877 0.0126415906 -0.0084922911 -0.0590101825 -0.0751856008 0.0925894502 0.0658241019 0.0041260811 -0.0115986748 -0.0095251023 -0.0011167127 -0.0074747359 -0.0031316160 0.0100807233 -0.0243954435 -0.1114119275 -0.0420951885 0.0010144047 -0.0345178006 0.0342422985 -0.0269332827 -0.0106698821 -0.0345287649 0.0171980033 0.0439670294 0.1014969700 -0.0008262899 0.0215654636 -0.0006196259 0.0020107055 -0.0227795791 -0.0020142698 Gradient of iOther State 0.0456377131 -0.0077037539 0.0263748367 -0.0299814895 0.0677208506 -0.0636391573 -0.0792643497 -0.0886255007 0.0269902784 0.0602213543 0.0214502424 -0.0021129040 0.0034173858 0.0058893809 0.0289778340 -0.0174344262 -0.0168843308 -0.0191381149 0.0040463002 0.0025486677 0.0020917703 0.0002624749 -0.0036262183 -0.0054025574 0.0046015244 0.0188141467 0.0094801009 0.0024430177 0.0084025029 0.0010901651 0.0051355371 -0.0059208280 0.0164662682 -0.0029518164 -0.0113578684 -0.0222371859 0.0038794808 0.0056177457 0.0006749457 -0.0000127065 0.0036749633 0.0003837201 Gradient of iVec State. -0.0206766521 0.0547841314 0.0173719758 -0.0270865411 -0.0429122080 -0.0384422362 0.0425094347 -0.0036902177 0.0092111994 -0.0055967188 0.0116555183 0.0007383455 0.0015019906 -0.0074200798 0.0120200861 0.0034486757 -0.0020380236 -0.0182074973 0.0014302753 0.0004003270 0.0018399012 -0.0014234155 -0.0043325391 -0.0031288991 -0.0009007496 -0.0063142737 -0.0000142649 0.0026718117 0.0006171802 0.0088133496 -0.0009391343 -0.0083273682 0.0086784726 0.0009271099 -0.0014413180 0.0006549639 0.0036931151 0.0104817315 0.0005351921 0.0004407984 -0.0014628603 -0.0000705887 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1041) and UGrDif(L=1.0000) is 55.06 degs Angle of Force (L=0.1041) and DerCp (L=1.0000) is 140.25 degs Projected Gradient of iVec State. -0.0031410478 -0.0044675844 0.0048078893 -0.0049072614 -0.0019550299 -0.0016447055 -0.0019024699 0.0039637105 -0.0000131585 0.0027419232 0.0079904270 0.0001044402 0.0024142097 -0.0111501371 0.0113370559 0.0028833799 -0.0002218302 -0.0146698177 0.0022132219 0.0004790828 0.0015295104 -0.0009374633 -0.0044151864 -0.0040244312 -0.0024080638 -0.0023228231 -0.0005210052 0.0010032070 0.0018833513 0.0019116574 -0.0018333329 0.0008474866 -0.0000163031 0.0001332762 -0.0017869194 -0.0001299134 0.0035865599 0.0115805994 0.0010604200 0.0001538612 -0.0004251469 0.0002683613 Projected Ivec Gradient: RMS= 0.00457 MAX= 0.01467 Scale Factor used = 0.022 Gradient Used -0.0096002544 0.0016189122 0.0039309852 -0.0046252852 -0.0127310025 0.0008095459 0.0099586409 0.0122366471 -0.0017448911 -0.0036689431 0.0070363932 0.0003821600 0.0022276448 -0.0124465162 0.0096853234 0.0049174530 0.0012242421 -0.0145791729 0.0019584136 0.0002698283 0.0015049776 -0.0011016738 -0.0044839841 -0.0038029704 -0.0029440008 -0.0047704023 -0.0014457832 0.0010254922 0.0011250388 0.0026639174 -0.0024250230 0.0006130827 -0.0007748564 0.0005110946 -0.0008210194 0.0020998467 0.0035684074 0.0120543653 0.0010468076 0.0001980338 -0.0009255854 0.0002241103 Leave Link 1003 at Fri Nov 21 21:48:41 2008, MaxMem= 209715200 cpu: 123.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007298951 0.002532659 -0.007109808 2 6 -0.010227964 0.003808981 0.008062721 3 6 0.013793529 -0.006247456 -0.004760521 4 6 0.001327035 0.001020982 -0.007766247 5 6 -0.010870408 -0.007347911 0.009029180 6 6 0.011987821 0.008295587 0.005070286 7 1 0.000504404 -0.002403473 0.000376888 8 1 -0.000954350 0.004228471 0.004122091 9 1 -0.003589033 0.003533994 0.002853752 10 1 -0.000267602 -0.002856605 -0.001087198 11 1 -0.000729129 0.002000245 -0.001524599 12 1 -0.001321187 -0.001851676 0.000412802 13 1 0.008152428 -0.004536921 -0.008490661 14 1 -0.000506594 -0.000176876 0.000811313 ------------------------------------------------------------------- Cartesian Forces: Max 0.013793529 RMS 0.005687335 Leave Link 716 at Fri Nov 21 21:48:43 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034381694 RMS 0.011180522 Search for a local minimum. Step number 11 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.01003 0.01802 0.02088 0.02200 0.02578 Eigenvalues --- 0.03996 0.04816 0.06248 0.07002 0.08962 Eigenvalues --- 0.11068 0.15358 0.15569 0.15787 0.16006 Eigenvalues --- 0.16317 0.16737 0.17910 0.19200 0.22417 Eigenvalues --- 0.29813 0.35074 0.35323 0.35689 0.36113 Eigenvalues --- 0.36279 0.36481 0.36525 0.36871 0.37842 Eigenvalues --- 0.41295 0.44489 0.51030 0.89055 1.73502 Eigenvalues --- 6.875931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 80.01 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.05505756 RMS(Int)= 0.00175837 Iteration 2 RMS(Cart)= 0.00216421 RMS(Int)= 0.00038174 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00038174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78490 0.00743 0.00000 0.01852 0.01852 2.80342 R2 2.85526 -0.01134 0.00000 0.00124 0.00124 2.85650 R3 2.03541 -0.00118 0.00000 -0.00201 -0.00201 2.03340 R4 2.75961 -0.02289 0.00000 -0.04286 -0.04286 2.71675 R5 2.03713 0.00012 0.00000 -0.00429 -0.00429 2.03284 R6 2.77529 -0.00278 0.00000 0.03539 0.03539 2.81067 R7 2.04308 -0.00137 0.00000 0.00007 0.00007 2.04316 R8 2.84528 -0.00615 0.00000 0.00481 0.00481 2.85008 R9 2.02733 0.00145 0.00000 -0.00198 -0.00198 2.02535 R10 2.06146 -0.00258 0.00000 -0.00012 -0.00012 2.06134 R11 2.05623 0.00010 0.00000 0.00349 0.00349 2.05972 R12 2.05410 -0.00144 0.00000 -0.00024 -0.00024 2.05386 R13 2.05945 -0.00440 0.00000 -0.00081 -0.00081 2.05863 A1 2.08357 0.01647 0.00000 -0.02604 -0.02745 2.05612 A2 2.08859 -0.00657 0.00000 0.00091 -0.00050 2.08808 A3 2.08866 -0.01114 0.00000 0.00602 0.00455 2.09321 A4 1.59168 -0.03438 0.00000 -0.00175 -0.00191 1.58977 A5 2.03716 -0.00382 0.00000 0.01668 0.01644 2.05360 A6 1.95205 0.01757 0.00000 0.02867 0.02849 1.98054 A7 2.23420 -0.02806 0.00000 -0.00194 -0.00194 2.23226 A8 2.01994 0.01502 0.00000 0.01429 0.01428 2.03423 A9 2.02768 0.01300 0.00000 -0.01264 -0.01264 2.01504 A10 2.06730 -0.00833 0.00000 0.02911 0.02911 2.09641 A11 2.06524 0.00504 0.00000 -0.01269 -0.01269 2.05255 A12 2.11689 0.00109 0.00000 -0.01501 -0.01501 2.10188 A13 1.89198 0.01577 0.00000 0.03990 0.03955 1.93153 A14 1.94353 -0.00169 0.00000 0.00964 0.00930 1.95282 A15 1.84011 0.00048 0.00000 0.00888 0.00822 1.84833 A16 1.93186 -0.00145 0.00000 0.01556 0.01550 1.94737 A17 1.92310 0.00268 0.00000 0.00025 0.00018 1.92329 A18 1.87948 0.00056 0.00000 0.01058 0.01046 1.88994 D1 -1.20738 0.00976 0.00000 -0.01990 -0.02002 -1.22740 D2 3.06365 0.01005 0.00000 -0.05622 -0.05645 3.00720 D3 1.70788 0.00215 0.00000 -0.11434 -0.11411 1.59377 D4 -0.30428 0.00243 0.00000 -0.15066 -0.15054 -0.45482 D5 -2.93054 -0.00145 0.00000 -0.00286 -0.00288 -2.93342 D6 -0.85358 0.00003 0.00000 0.02022 0.02030 -0.83329 D7 0.43740 0.00557 0.00000 0.09226 0.09218 0.52958 D8 2.51435 0.00705 0.00000 0.11534 0.11536 2.62971 D9 0.89157 0.02088 0.00000 0.01019 0.01008 0.90165 D10 -2.19133 0.02135 0.00000 0.01671 0.01664 -2.17469 D11 2.97779 0.00482 0.00000 0.03502 0.03509 3.01288 D12 -0.10511 0.00529 0.00000 0.04153 0.04164 -0.06347 D13 -0.65813 0.01625 0.00000 0.04964 0.04961 -0.60852 D14 2.21103 0.00773 0.00000 0.05278 0.05276 2.26380 D15 2.42455 0.01582 0.00000 0.04387 0.04389 2.46843 D16 -0.98948 0.00731 0.00000 0.04701 0.04704 -0.94243 D17 -1.71460 0.00533 0.00000 -0.01386 -0.01360 -1.72819 D18 2.55200 -0.00366 0.00000 -0.05359 -0.05386 2.49814 D19 1.70783 0.01353 0.00000 -0.01776 -0.01749 1.69034 D20 -0.30876 0.00454 0.00000 -0.05749 -0.05775 -0.36651 Item Value Threshold Converged? Maximum Force 0.034382 0.000450 NO RMS Force 0.011181 0.000300 NO Maximum Displacement 0.175570 0.001800 NO RMS Displacement 0.054564 0.001200 NO Predicted change in Energy=-3.043485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 21:48:45 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320731 0.307979 1.008354 2 6 0 1.055082 -0.731942 2.032456 3 6 0 0.274103 0.192692 2.808301 4 6 0 -0.856433 1.043321 2.349487 5 6 0 -0.848870 1.626264 0.958522 6 6 0 0.168507 0.747326 0.134126 7 1 0 0.509949 1.346872 -0.705645 8 1 0 -0.358561 -0.121609 -0.258182 9 1 0 2.196594 0.927209 1.093518 10 1 0 1.898037 -1.134116 2.566196 11 1 0 0.573586 0.333435 3.837610 12 1 0 -1.762101 1.016721 2.921980 13 1 0 -0.512283 2.663675 0.977658 14 1 0 -1.846545 1.644048 0.519967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483506 0.000000 3 C 2.085314 1.437641 0.000000 4 C 2.660717 2.627919 1.487344 0.000000 5 C 2.539199 3.215510 2.595743 1.508200 0.000000 6 C 1.511596 2.564742 2.733127 2.458850 1.577092 7 H 2.162050 3.480780 3.706153 3.360502 2.166541 8 H 2.146784 2.760057 3.146802 2.899117 2.185368 9 H 1.076027 2.222034 2.678800 3.303319 3.127579 10 H 2.199953 1.075731 2.110971 3.517855 4.213054 11 H 2.926357 2.150685 1.081192 2.182522 3.461783 12 H 3.697045 3.433015 2.199562 1.071769 2.249601 13 H 2.984994 3.885800 3.174179 2.150791 1.090815 14 H 3.472066 4.043809 3.440938 2.165258 1.089955 6 7 8 9 10 6 C 0.000000 7 H 1.086855 0.000000 8 H 1.089382 1.763793 0.000000 9 H 2.250761 2.501574 3.075049 0.000000 10 H 3.527898 4.334402 3.754267 2.550878 0.000000 11 H 3.748492 4.655348 4.225100 3.242956 2.350398 12 H 3.401757 4.293119 3.657752 4.361485 4.260199 13 H 2.201685 2.369058 3.051022 3.219743 4.770358 14 H 2.239067 2.672733 2.436628 4.146057 5.091871 11 12 13 14 11 H 0.000000 12 H 2.600134 0.000000 13 H 3.845576 2.838114 0.000000 14 H 4.310626 2.484016 1.740510 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634995 -1.079736 0.309042 2 6 0 -1.609051 -0.211814 -0.397156 3 6 0 -0.943117 0.969852 0.079297 4 6 0 0.503375 1.303485 -0.013124 5 6 0 1.539878 0.213318 0.095802 6 6 0 0.779019 -1.130851 -0.222818 7 1 0 1.346666 -1.940521 0.228252 8 1 0 0.769791 -1.279700 -1.301943 9 1 0 -0.843056 -1.405761 1.313159 10 1 0 -2.640583 -0.272466 -0.098053 11 1 0 -1.550663 1.682220 0.620033 12 1 0 0.767008 2.266067 -0.403793 13 1 0 1.954030 0.175189 1.104218 14 1 0 2.386151 0.389446 -0.568128 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7990112 4.2992598 2.7180978 Leave Link 202 at Fri Nov 21 21:48:47 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9099345041 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 21:48:49 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 4.017D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 21:48:52 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 21:48:54 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.120823583013 Leave Link 401 at Fri Nov 21 21:48:57 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 21:49:00 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000414 CU -0.001348 UV -0.000627 TOTAL -231.719825 ITN= 1 MaxIt= 64 E= -231.7174369717 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7207512694 DE=-3.31D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7213204799 DE=-5.69D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7214464345 DE=-1.26D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7214827756 DE=-3.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7214927695 DE=-9.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7214946163 DE=-1.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7214944054 DE= 2.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7214936757 DE= 7.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7214930830 DE= 5.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7214926466 DE= 4.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7214923742 DE= 2.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7214922054 DE= 1.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7214921084 DE= 9.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.7214920534 DE= 5.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.7214920239 DE= 2.94D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.7214920088 DE= 1.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.7214920018 DE= 7.02D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7224152726 ( 69) 0.8070783 ( 49) 0.2610112 ( 31)-0.2292331 ( 20)-0.2268237 ( 90) 0.1899827 ( 70) 0.1677983 ( 110)-0.1548797 ( 50) 0.1476455 ( 11)-0.0987222 ( 91)-0.0864194 ( 33)-0.0862696 ( 48)-0.0789300 ( 67) 0.0730438 ( 89)-0.0686987 ( 130) 0.0680035 ( 68) 0.0633346 ( 101)-0.0557719 ( 146)-0.0423440 ( 128) 0.0402065 ( 141) 0.0331366 ( 47)-0.0305791 ( 32) 0.0255591 ( 157) 0.0238998 ( 127)-0.0220818 ( 80)-0.0182891 ( 44) 0.0170711 ( 58)-0.0170370 ( 106)-0.0169152 ( 111)-0.0161688 ( 60) 0.0160948 ( 108) 0.0159397 ( 131)-0.0158147 ( 112) 0.0156389 ( 103)-0.0154185 ( 120)-0.0147382 ( 126)-0.0143419 ( 137) 0.0133663 ( 24)-0.0129673 ( 158)-0.0126085 ( 82)-0.0117616 ( 135) 0.0115320 ( 78) 0.0103407 ( 109) 0.0097905 ( 119) 0.0095528 ( 64)-0.0093211 ( 104)-0.0092288 ( 45)-0.0086385 ( 27) 0.0085056 ( 123) 0.0084814 ( 84) 0.0082283 ( ( 2) EIGENVALUE -231.7214919990 ( 33) 0.8456628 ( 20)-0.2996787 ( 50)-0.2608446 ( 111) 0.1431153 ( 49)-0.1423222 ( 91) 0.1186823 ( 130) 0.1146844 ( 90) 0.0948395 ( 112) 0.0861768 ( 69) 0.0774241 ( 68)-0.0678412 ( 32) 0.0668851 ( 88) 0.0614778 ( 62)-0.0566564 ( 89) 0.0542118 ( 31)-0.0434703 ( 48)-0.0404695 ( 95)-0.0292866 ( 70)-0.0288292 ( 106)-0.0283050 ( 107)-0.0272827 ( 142) 0.0257694 ( 64)-0.0243338 ( 43) 0.0232562 ( 86)-0.0222880 ( 85)-0.0213525 ( 154) 0.0213229 ( 44) 0.0211314 ( 58) 0.0191458 ( 141) 0.0185715 ( 129) 0.0177209 ( 82) 0.0172641 ( 122) 0.0166797 ( 136)-0.0155631 ( 30)-0.0152882 ( 126)-0.0152034 ( 78)-0.0147435 ( 27)-0.0143326 ( 123) 0.0133462 ( 137)-0.0128146 ( 113) 0.0126432 ( 121)-0.0124191 ( 151)-0.0122643 ( 127) 0.0121984 ( 159) 0.0120591 ( 80) 0.0119252 ( 15)-0.0118554 ( 63) 0.0115395 ( 92) 0.0113539 ( 57) 0.0111009 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197538D+01 2 -0.592342D-02 0.217439D-01 3 0.200257D-01 -0.210873D-02 0.180369D+01 4 -0.330477D-01 -0.445758D-02 -0.387851D+00 0.102486D+01 5 -0.144690D-01 -0.710198D-02 0.220438D-01 -0.163747D+00 0.234649D+00 6 -0.211866D-01 0.644100D-03 -0.145215D+00 0.243077D+00 -0.510179D+00 6 6 0.939673D+00 Density Matrix for State 1 1 2 3 4 5 1 0.198063D+01 2 0.592312D-02 0.157457D-01 3 -0.200268D-01 0.210855D-02 0.180715D+01 4 0.330486D-01 0.445634D-02 0.387850D+00 0.279723D+00 5 0.144691D-01 0.710237D-02 -0.220422D-01 0.163748D+00 0.317885D+00 6 0.211869D-01 -0.645036D-03 0.145217D+00 -0.243077D+00 0.510180D+00 6 6 0.159886D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197800D+01 2 -0.149107D-06 0.187448D-01 3 -0.538601D-06 -0.912224D-07 0.180542D+01 4 0.448447D-06 -0.618520D-06 -0.211490D-06 0.652293D+00 5 0.168373D-07 0.194464D-06 0.780897D-06 0.695780D-06 0.276267D+00 6 0.178726D-06 -0.467640D-06 0.881032D-06 0.212449D-06 0.748815D-07 6 6 0.126927D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 21 21:55:26 2008, MaxMem= 209715200 cpu: 762.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 21:55:28 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 21:55:30 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0009233 Angle of DC (L=0.0863) and GD (L=0.2297) is 86.98 degs Angle of GriVec(L=0.1245) and GrOthr(L=0.1878) is 92.42 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.0877931191 -0.4237528624 -0.1758020608 0.2340876527 -0.0548127643 0.5173360422 0.0960966434 0.5131308895 -0.1842744543 -0.2344493184 -0.0932151678 0.0089649480 0.0017106665 -0.0979921950 -0.0901438445 0.0885483725 0.0941182904 0.0387546338 -0.0040221578 -0.0098127948 -0.0039626068 -0.0010635880 -0.0032819625 -0.0005695358 -0.0439802294 -0.0540628238 -0.0410655895 -0.0158726740 -0.0215878162 -0.0406824115 -0.0364450130 0.0919425734 -0.1362271056 0.0054262994 0.0375831485 0.0994109204 -0.0017715092 0.0353270731 0.0078363454 -0.0004720257 -0.0135835879 0.0004247191 Unit Gradient Difference -0.2502416362 0.4501513759 0.0451242204 -0.1226134980 -0.5022267073 -0.1140062432 0.5684100008 0.2112283696 -0.0021736371 -0.2274507787 0.0000123251 0.0018706964 -0.0090307129 -0.0237653487 -0.0424509453 0.0612761656 0.0415488190 -0.0167827150 -0.0117991089 -0.0066631334 0.0008583777 -0.0044841823 -0.0020682035 0.0096389603 -0.0170063363 -0.1007083669 -0.0246450671 0.0053955217 -0.0266626520 0.0506539664 -0.0107415221 -0.0576272190 0.0285841893 0.0148058806 0.0254019526 0.0672989506 0.0014170358 0.0104128323 -0.0004301332 0.0020631709 -0.0190340437 -0.0035406202 Gradient of iOther State 0.0375359090 -0.0344284049 0.0204632071 -0.0080972807 0.0843804182 -0.0337794440 -0.1033143119 -0.0820870283 0.0141032417 0.0581139541 0.0143737385 -0.0019356868 0.0180043924 0.0092211056 0.0156139898 -0.0243472615 -0.0163935400 -0.0078866677 0.0062617445 0.0042003234 0.0024585041 0.0021816410 0.0007300196 -0.0055113484 0.0044730815 0.0190204088 0.0066309207 0.0023820345 0.0068431491 -0.0027469365 0.0029258088 -0.0003513633 0.0090872227 -0.0019351062 -0.0099274134 -0.0181838264 0.0028985867 -0.0015124716 0.0007461995 0.0029168077 0.0059310581 0.0009406242 Gradient of iVec State. -0.0199335446 0.0689514882 0.0308262480 -0.0362561868 -0.0309588789 -0.0599616437 0.0272243653 -0.0335771993 0.0136040532 0.0058785541 0.0143765690 -0.0015060704 0.0159304364 0.0037632545 0.0058648823 -0.0102748321 -0.0068516110 -0.0117409163 0.0035520102 0.0026700959 0.0026556355 0.0011518223 0.0002550446 -0.0032977049 0.0005674771 -0.0041078559 0.0009710371 0.0036211476 0.0007199153 0.0088860428 0.0004589555 -0.0135857907 0.0156517487 0.0014651508 -0.0040937066 -0.0027282293 0.0032240173 0.0008788962 0.0006474169 0.0033906270 0.0015597788 0.0001275001 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1245) and UGrDif(L=1.0000) is 54.80 degs Angle of Force (L=0.1245) and DerCp (L=1.0000) is 141.62 degs Projected Gradient of iVec State. -0.0105452171 -0.0046891928 0.0104364271 -0.0046200864 -0.0002737449 -0.0013076505 -0.0041812813 0.0013320739 -0.0042189308 -0.0006769517 0.0052810469 -0.0007656116 0.0167452613 -0.0040923790 0.0001156074 -0.0060318645 -0.0006498406 -0.0067556780 0.0040061287 0.0021907564 0.0022074340 0.0013697765 0.0000832227 -0.0040448338 -0.0025033564 -0.0021570822 -0.0012673743 0.0016854034 0.0005266284 0.0012825757 -0.0023261749 -0.0004807646 0.0003097899 0.0009323037 -0.0022493672 0.0021424408 0.0029495108 0.0035785359 0.0014428389 0.0031965480 0.0016001072 0.0004229653 Projected Ivec Gradient: RMS= 0.00443 MAX= 0.01675 Scale Factor used = 0.002 Gradient Used -0.0110073001 -0.0038579671 0.0105197511 -0.0048464980 -0.0012011303 -0.0015181685 -0.0031316854 0.0017221171 -0.0042229446 -0.0010969503 0.0052810696 -0.0007621572 0.0167285857 -0.0041362628 0.0000372197 -0.0059187152 -0.0005731188 -0.0067866681 0.0039843411 0.0021784526 0.0022090190 0.0013614963 0.0000794037 -0.0040270350 -0.0025347594 -0.0023430449 -0.0013128826 0.0016953665 0.0004773945 0.0013761106 -0.0023460096 -0.0005871760 0.0003625720 0.0009596434 -0.0022024613 0.0022667115 0.0029521274 0.0035977636 0.0014420447 0.0032003578 0.0015649599 0.0004164274 Leave Link 1003 at Fri Nov 21 21:56:36 2008, MaxMem= 209715200 cpu: 123.3 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014893867 -0.001050975 -0.004876258 2 6 -0.002794219 0.004291526 -0.001005605 3 6 0.001386390 0.005003842 -0.001909421 4 6 0.002605428 0.000615063 -0.004744188 5 6 0.008126832 -0.009718764 0.011681433 6 6 -0.000126580 0.008993204 -0.000724418 7 1 0.002394553 -0.004427216 -0.000407761 8 1 0.003176276 0.002313376 0.001623746 9 1 -0.002093018 0.002862017 0.001032794 10 1 0.000528178 -0.002169956 0.000090397 11 1 -0.001979318 0.001218747 -0.000759575 12 1 -0.001882357 -0.002088656 0.001733199 13 1 0.002956538 -0.003372168 -0.001904158 14 1 0.002595164 -0.002470038 0.000169816 ------------------------------------------------------------------- Cartesian Forces: Max 0.014893867 RMS 0.004440895 Leave Link 716 at Fri Nov 21 21:56:38 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034987210 RMS 0.010260162 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.00973 0.01725 0.02013 0.02237 0.02597 Eigenvalues --- 0.04231 0.04678 0.06134 0.07338 0.08795 Eigenvalues --- 0.10785 0.15126 0.15319 0.15896 0.16007 Eigenvalues --- 0.16305 0.17104 0.17435 0.20199 0.25026 Eigenvalues --- 0.33177 0.35141 0.35343 0.35688 0.36138 Eigenvalues --- 0.36268 0.36479 0.36526 0.36876 0.39319 Eigenvalues --- 0.41268 0.44167 0.51052 1.22016 1.75470 Eigenvalues --- 6.925471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 79.72 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.06707081 RMS(Int)= 0.00258681 Iteration 2 RMS(Cart)= 0.00264135 RMS(Int)= 0.00032360 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00032357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80342 0.00633 0.00000 0.00225 0.00225 2.80567 R2 2.85650 -0.00243 0.00000 -0.01325 -0.01325 2.84325 R3 2.03340 0.00002 0.00000 -0.00104 -0.00104 2.03236 R4 2.71675 -0.01214 0.00000 -0.03038 -0.03038 2.68636 R5 2.03284 0.00127 0.00000 0.00089 0.00089 2.03372 R6 2.81067 -0.02283 0.00000 0.00383 0.00383 2.81451 R7 2.04316 -0.00111 0.00000 -0.00290 -0.00290 2.04026 R8 2.85008 -0.01512 0.00000 -0.00904 -0.00904 2.84104 R9 2.02535 0.00257 0.00000 0.00422 0.00422 2.02957 R10 2.06134 -0.00233 0.00000 -0.00378 -0.00378 2.05756 R11 2.05972 -0.00249 0.00000 -0.00176 -0.00176 2.05796 R12 2.05386 -0.00138 0.00000 -0.00330 -0.00330 2.05056 R13 2.05863 -0.00396 0.00000 -0.00882 -0.00882 2.04981 A1 2.05612 0.01560 0.00000 0.01350 0.01247 2.06859 A2 2.08808 -0.00571 0.00000 -0.01183 -0.01297 2.07511 A3 2.09321 -0.00962 0.00000 -0.02614 -0.02714 2.06607 A4 1.58977 -0.01692 0.00000 0.00317 0.00310 1.59287 A5 2.05360 0.00566 0.00000 0.00875 0.00865 2.06225 A6 1.98054 0.00607 0.00000 0.01325 0.01317 1.99372 A7 2.23226 -0.03341 0.00000 -0.00898 -0.00919 2.22307 A8 2.03423 0.01876 0.00000 0.02263 0.02239 2.05662 A9 2.01504 0.01444 0.00000 -0.01569 -0.01588 1.99915 A10 2.09641 -0.03499 0.00000 -0.01110 -0.01113 2.08528 A11 2.05255 0.01560 0.00000 0.00369 0.00366 2.05621 A12 2.10188 0.01755 0.00000 0.01118 0.01115 2.11303 A13 1.93153 0.00376 0.00000 0.03835 0.03800 1.96953 A14 1.95282 0.00051 0.00000 0.00346 0.00311 1.95593 A15 1.84833 0.00175 0.00000 0.01604 0.01541 1.86374 A16 1.94737 -0.00507 0.00000 -0.01238 -0.01259 1.93478 A17 1.92329 -0.00273 0.00000 -0.02666 -0.02688 1.89641 A18 1.88994 0.00031 0.00000 -0.00085 -0.00127 1.88867 D1 -1.22740 -0.00002 0.00000 -0.03949 -0.03941 -1.26681 D2 3.00720 0.00140 0.00000 -0.05941 -0.05937 2.94783 D3 1.59377 -0.00086 0.00000 -0.12731 -0.12734 1.46643 D4 -0.45482 0.00057 0.00000 -0.14722 -0.14730 -0.60212 D5 -2.93342 0.00404 0.00000 0.03249 0.03257 -2.90085 D6 -0.83329 -0.00074 0.00000 0.00532 0.00575 -0.82754 D7 0.52958 0.00411 0.00000 0.11782 0.11740 0.64698 D8 2.62971 -0.00067 0.00000 0.09066 0.09058 2.72029 D9 0.90165 -0.00203 0.00000 -0.05728 -0.05750 0.84415 D10 -2.17469 0.00142 0.00000 -0.01685 -0.01670 -2.19139 D11 3.01288 -0.00271 0.00000 -0.04205 -0.04219 2.97068 D12 -0.06347 0.00075 0.00000 -0.00161 -0.00139 -0.06486 D13 -0.60852 0.00632 0.00000 0.04939 0.04920 -0.55932 D14 2.26380 0.00179 0.00000 0.06658 0.06636 2.33016 D15 2.46843 0.00306 0.00000 0.01055 0.01076 2.47919 D16 -0.94243 -0.00147 0.00000 0.02774 0.02792 -0.91451 D17 -1.72819 0.00058 0.00000 0.05389 0.05414 -1.67405 D18 2.49814 -0.00440 0.00000 0.00651 0.00629 2.50443 D19 1.69034 0.00585 0.00000 0.03750 0.03772 1.72807 D20 -0.36651 0.00087 0.00000 -0.00988 -0.01013 -0.37664 Item Value Threshold Converged? Maximum Force 0.034987 0.000450 NO RMS Force 0.010260 0.000300 NO Maximum Displacement 0.229375 0.001800 NO RMS Displacement 0.067416 0.001200 NO Predicted change in Energy=-2.054179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 21:56:40 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278225 0.335477 1.006342 2 6 0 1.052188 -0.721764 2.023928 3 6 0 0.271305 0.163492 2.816003 4 6 0 -0.843835 1.039294 2.360300 5 6 0 -0.812552 1.614711 0.971714 6 6 0 0.132419 0.731783 0.115361 7 1 0 0.482785 1.322254 -0.724906 8 1 0 -0.332466 -0.168033 -0.272987 9 1 0 2.075214 1.041376 1.158555 10 1 0 1.909036 -1.129499 2.531639 11 1 0 0.556399 0.300944 3.848229 12 1 0 -1.746304 1.045313 2.942534 13 1 0 -0.405509 2.624125 0.941483 14 1 0 -1.805110 1.662402 0.526154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484699 0.000000 3 C 2.078061 1.421562 0.000000 4 C 2.613751 2.609478 1.489373 0.000000 5 C 2.451323 3.169151 2.584991 1.503414 0.000000 6 C 1.504585 2.569319 2.763279 2.467263 1.551088 7 H 2.145618 3.472509 3.731687 3.370235 2.154519 8 H 2.117671 2.738559 3.164855 2.941656 2.226643 9 H 1.075478 2.214523 2.602288 3.156745 2.950053 10 H 2.206945 1.076200 2.105909 3.508749 4.167864 11 H 2.932328 2.149375 1.079659 2.172499 3.445918 12 H 3.660666 3.434815 2.205530 1.074003 2.253938 13 H 2.842019 3.806775 3.166482 2.171833 1.088813 14 H 3.390909 4.011449 3.435351 2.162500 1.089023 6 7 8 9 10 6 C 0.000000 7 H 1.085109 0.000000 8 H 1.084713 1.757788 0.000000 9 H 2.226780 2.482367 3.051049 0.000000 10 H 3.529750 4.318608 3.716810 2.574038 0.000000 11 H 3.781493 4.686370 4.241986 3.176380 2.368376 12 H 3.408930 4.300657 3.716278 4.217415 4.273190 13 H 2.133729 2.293640 3.045722 2.950627 4.687793 14 H 2.188338 2.629699 2.481491 3.980266 5.060787 11 12 13 14 11 H 0.000000 12 H 2.583953 0.000000 13 H 3.843385 2.880031 0.000000 14 H 4.297265 2.494624 1.748226 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509524 -1.094122 0.327200 2 6 0 -1.578644 -0.342076 -0.376887 3 6 0 -1.033447 0.898134 0.053784 4 6 0 0.388193 1.335685 -0.021858 5 6 0 1.484272 0.314384 0.103871 6 6 0 0.881508 -1.071365 -0.245767 7 1 0 1.499845 -1.837434 0.210587 8 1 0 0.821824 -1.273213 -1.309861 9 1 0 -0.627398 -1.306833 1.374823 10 1 0 -2.598320 -0.505335 -0.073879 11 1 0 -1.685338 1.580367 0.578438 12 1 0 0.589741 2.321692 -0.396891 13 1 0 1.874634 0.235792 1.117259 14 1 0 2.330863 0.541122 -0.542537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8323038 4.3799097 2.7632272 Leave Link 202 at Fri Nov 21 21:56:42 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2056169275 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 21:56:44 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.833D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 21:56:47 2008, MaxMem= 209715200 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 21:56:49 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.122623194375 Leave Link 401 at Fri Nov 21 21:56:52 2008, MaxMem= 209715200 cpu: 1.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 21:56:55 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.001842 CU -0.006489 UV -0.002566 TOTAL -231.710566 ITN= 1 MaxIt= 64 E= -231.6996686831 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7129125804 DE=-1.32D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7150098594 DE=-2.10D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7155159628 DE=-5.06D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7156139045 DE=-9.79D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7156412191 DE=-2.73D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7156443336 DE=-3.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7156434118 DE= 9.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7156418244 DE= 1.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7156405321 DE= 1.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7156400939 DE= 4.38D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7156398706 DE= 2.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7156397765 DE= 9.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7156397393 DE= 3.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.7156397271 DE= 1.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.7156397272 DE=-1.22D-10 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7240718462 ( 33) 0.8273026 ( 20)-0.3048109 ( 50)-0.2553617 ( 69) 0.1947747 ( 111) 0.1376636 ( 49)-0.1312650 ( 90) 0.1180212 ( 130) 0.1141812 ( 91) 0.1023282 ( 112) 0.0759478 ( 32) 0.0668038 ( 68)-0.0662782 ( 31)-0.0617747 ( 88) 0.0597392 ( 89) 0.0544842 ( 62)-0.0537404 ( 48)-0.0479844 ( 70)-0.0321680 ( 106)-0.0317922 ( 110)-0.0287446 ( 95)-0.0277046 ( 142) 0.0275240 ( 107)-0.0258721 ( 64)-0.0251023 ( 43) 0.0225924 ( 141) 0.0219153 ( 86)-0.0216505 ( 44) 0.0209265 ( 85)-0.0208449 ( 154) 0.0189244 ( 126)-0.0176793 ( 129) 0.0174548 ( 58) 0.0172532 ( 122) 0.0172171 ( 30)-0.0169933 ( 82) 0.0163826 ( 128) 0.0162111 ( 123) 0.0158591 ( 11)-0.0154673 ( 136)-0.0146680 ( 67) 0.0137993 ( 27)-0.0129896 ( 78)-0.0127112 ( 159) 0.0119838 ( 151)-0.0117794 ( 113) 0.0114907 ( 15)-0.0114843 ( 63) 0.0112034 ( 101)-0.0111890 ( 109)-0.0110046 ( ( 2) EIGENVALUE -231.7156397310 ( 69) 0.7820594 ( 49) 0.2568552 ( 20)-0.2228100 ( 31)-0.2086991 ( 33)-0.2055058 ( 90) 0.1971313 ( 50) 0.1831294 ( 70) 0.1601161 ( 110)-0.1496899 ( 11)-0.1131757 ( 91)-0.0976847 ( 48)-0.0810199 ( 89)-0.0736534 ( 67) 0.0727326 ( 130) 0.0699099 ( 68) 0.0681595 ( 101)-0.0526764 ( 146)-0.0455673 ( 128) 0.0381456 ( 111)-0.0359347 ( 141) 0.0323843 ( 47)-0.0271387 ( 32) 0.0240747 ( 157) 0.0239688 ( 127)-0.0214857 ( 58)-0.0186142 ( 80)-0.0177521 ( 44) 0.0164188 ( 112) 0.0162925 ( 131)-0.0152110 ( 62) 0.0150199 ( 120)-0.0149156 ( 108) 0.0143571 ( 103)-0.0141878 ( 60) 0.0141257 ( 82)-0.0137359 ( 137) 0.0137190 ( 126)-0.0131376 ( 106)-0.0131102 ( 24)-0.0119514 ( 109) 0.0116683 ( 158)-0.0116284 ( 135) 0.0109078 ( 142)-0.0099261 ( 119) 0.0099025 ( 27) 0.0096337 ( 129)-0.0095776 ( 45)-0.0094221 ( 78) 0.0093481 ( 164)-0.0090856 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.198160D+01 2 0.156465D-01 0.148733D-01 3 -0.170788D-01 0.559336D-02 0.179099D+01 4 0.240028D-01 0.580890D-02 0.342343D+00 0.342765D+00 5 0.190383D-01 0.613047D-02 -0.447814D-01 0.108843D+00 0.301815D+00 6 0.238289D-01 -0.105644D-02 0.212283D+00 -0.440042D+00 0.552907D+00 6 6 0.156796D+01 Density Matrix for State 1 1 2 3 4 5 1 0.197596D+01 2 -0.156454D-01 0.206701D-01 3 0.170747D-01 -0.559715D-02 0.180762D+01 4 -0.239976D-01 -0.581201D-02 -0.342346D+00 0.997600D+00 5 -0.190377D-01 -0.613285D-02 0.447855D-01 -0.108839D+00 0.228343D+00 6 -0.238249D-01 0.105533D-02 -0.212282D+00 0.440041D+00 -0.552906D+00 6 6 0.969806D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197878D+01 2 0.579709D-06 0.177717D-01 3 -0.200185D-05 -0.189897D-05 0.179931D+01 4 0.258064D-05 -0.155439D-05 -0.160814D-05 0.670182D+00 5 0.296646D-06 -0.118586D-05 0.206953D-05 0.173435D-05 0.265079D+00 6 0.203161D-05 -0.553278D-06 0.717803D-06 -0.557504D-06 0.559399D-06 6 6 0.126888D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 21 22:03:15 2008, MaxMem= 209715200 cpu: 750.3 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 22:03:17 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 22:03:19 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0084321 Angle of DC (L=0.0841) and GD (L=0.2283) is 84.30 degs Angle of GriVec(L=0.2044) and GrOthr(L=0.1099) is 87.79 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling 0.0169382096 -0.5080201995 -0.1543350963 0.2305444385 0.0526150870 0.4915041131 -0.0057623705 0.4951290247 -0.1666159666 -0.2219568821 -0.1171360111 0.0134539739 0.0090546540 -0.1034363570 -0.0927879499 0.0780028519 0.0957557720 0.0357734283 -0.0010502848 -0.0111879741 -0.0049585250 0.0023799533 -0.0029275678 -0.0037503098 -0.0394019200 -0.0265919276 -0.0274635547 -0.0159363132 -0.0234131532 -0.0442845848 -0.0433071197 0.0951817625 -0.1467097704 -0.0027762605 0.0315336396 0.0875749563 -0.0052361775 0.0308673006 0.0116779229 -0.0014927791 -0.0083693961 0.0009213628 Unit Gradient Difference 0.2624924821 -0.3533571296 -0.0232620780 0.0714454275 0.5107191859 0.0494910231 -0.5601885005 -0.3372206334 0.0407269506 0.2559304660 0.0264833707 -0.0037090590 0.0045121260 0.0420394291 0.0533906415 -0.0654552346 -0.0685026161 0.0152688733 0.0137433378 0.0097477176 -0.0013997871 0.0032104640 0.0030120128 -0.0079896435 0.0250924035 0.1160646859 0.0201154396 -0.0070159749 0.0256155520 -0.0530548119 0.0104063107 0.0486728694 -0.0155121510 -0.0101650632 -0.0275130741 -0.0732616018 -0.0020262940 -0.0162167185 -0.0040142979 -0.0019819506 0.0204553484 0.0032105022 Gradient of iOther State -0.0166368281 0.0680256683 0.0225405270 -0.0275078385 -0.0275162525 -0.0474098968 0.0230635358 -0.0315254773 0.0071361837 0.0053996673 0.0138729293 -0.0017343258 -0.0020093082 0.0027579453 0.0143636710 0.0097831216 0.0019397158 -0.0150361596 0.0004929465 0.0022130912 0.0021914007 -0.0040968382 -0.0054541934 0.0009047607 0.0015023637 -0.0037867140 -0.0006292946 0.0027645356 0.0007048561 0.0085728870 0.0033087735 -0.0117221092 0.0139869496 0.0010642828 -0.0011848959 -0.0024540688 0.0025165927 -0.0049980191 -0.0000869045 0.0003549935 -0.0033265449 -0.0023457296 Gradient of iVec State. 0.0432944945 -0.0126515380 0.0172294145 -0.0111956800 0.0890892824 -0.0361102875 -0.1048366520 -0.1085184578 0.0164348119 0.0638327744 0.0199195156 -0.0025811645 -0.0009791161 0.0123562339 0.0265536268 -0.0051613780 -0.0137005507 -0.0115500263 0.0036307750 0.0044386544 0.0018718064 -0.0033638368 -0.0047665016 -0.0009194055 0.0072313694 0.0227127502 0.0039633889 0.0011626739 0.0065533051 -0.0035403934 0.0056847042 -0.0006092978 0.0104452720 -0.0012565672 -0.0074665802 -0.0191808895 0.0020539567 -0.0087005608 -0.0010034343 -0.0000975182 0.0013437454 -0.0016127195 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.2044) and UGrDif(L=1.0000) is 28.75 degs Angle of Force (L=0.2044) and DerCp (L=1.0000) is 117.55 degs Projected Gradient of iVec State. -0.0021474843 0.0026489487 0.0068078167 -0.0022046899 0.0025335254 0.0014859955 -0.0049857455 -0.0012739246 -0.0066157619 -0.0030179038 0.0040993921 -0.0006445203 -0.0009317574 -0.0049566683 0.0082130689 0.0139436105 0.0076289127 -0.0109045200 0.0010684341 0.0016339996 0.0016539026 -0.0037142119 -0.0055830747 0.0001579319 -0.0009906217 -0.0006020458 -0.0022380100 0.0009134690 -0.0002508931 0.0017813777 -0.0002744706 -0.0003340163 -0.0006443644 0.0003027288 0.0004453842 0.0022280680 0.0019220852 -0.0028760974 0.0008200094 0.0001165576 -0.0031134425 -0.0021009941 Projected Ivec Gradient: RMS= 0.00416 MAX= 0.01394 Scale Factor used = 0.017 Gradient Used 0.0022792494 -0.0033101474 0.0064155197 -0.0009998178 0.0111464114 0.0023206235 -0.0144328935 -0.0069608911 -0.0059289332 0.0012981665 0.0045460138 -0.0007070707 -0.0008556639 -0.0042477057 0.0091134610 0.0128397583 0.0064736688 -0.0106470222 0.0013002049 0.0017983874 0.0016302963 -0.0036600699 -0.0055322794 0.0000231927 -0.0005674577 0.0013552958 -0.0018987786 0.0007951500 0.0001810935 0.0008866491 -0.0000989761 0.0004868141 -0.0009059649 0.0001313028 -0.0000186027 0.0009925675 0.0018879133 -0.0031495798 0.0007523113 0.0000831336 -0.0027684787 -0.0020468515 Leave Link 1003 at Fri Nov 21 22:04:24 2008, MaxMem= 209715200 cpu: 122.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004311601 -0.005771642 0.002325768 2 6 0.004517620 -0.003196472 -0.010000055 3 6 -0.008900051 0.014551387 -0.000980258 4 6 0.003781847 -0.001045030 -0.002730746 5 6 -0.008219693 -0.005814243 0.000679383 6 6 0.017294053 -0.000610060 0.004546473 7 1 0.000843752 -0.002373091 -0.001113157 8 1 -0.005315776 0.003176212 0.002378438 9 1 0.001554669 0.001576505 -0.000928349 10 1 0.000049368 -0.001201110 0.000078122 11 1 0.000748406 0.000677309 -0.000220676 12 1 -0.000509543 -0.000847891 -0.000155640 13 1 -0.001166845 -0.001159192 0.003368203 14 1 -0.000366206 0.002037316 0.002752494 ------------------------------------------------------------------- Cartesian Forces: Max 0.017294053 RMS 0.004907341 Leave Link 716 at Fri Nov 21 22:04:26 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019909833 RMS 0.008113055 Search for a local minimum. Step number 13 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- 0.01234 0.01713 0.02098 0.02262 0.02591 Eigenvalues --- 0.04187 0.04604 0.06680 0.07685 0.08663 Eigenvalues --- 0.10813 0.15079 0.15618 0.15824 0.16092 Eigenvalues --- 0.16690 0.17124 0.19481 0.20673 0.25962 Eigenvalues --- 0.35000 0.35249 0.35673 0.35989 0.36257 Eigenvalues --- 0.36408 0.36474 0.36783 0.36933 0.40046 Eigenvalues --- 0.41945 0.44712 0.51418 1.16960 1.53801 Eigenvalues --- 7.363601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 71.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03547745 RMS(Int)= 0.00079715 Iteration 2 RMS(Cart)= 0.00089610 RMS(Int)= 0.00015723 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00015723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80567 -0.00614 0.00000 -0.01452 -0.01452 2.79116 R2 2.84325 -0.01318 0.00000 -0.01270 -0.01270 2.83055 R3 2.03236 0.00209 0.00000 0.00273 0.00273 2.03509 R4 2.68636 0.01472 0.00000 0.01696 0.01696 2.70333 R5 2.03372 0.00054 0.00000 0.00187 0.00187 2.03559 R6 2.81451 -0.00037 0.00000 -0.01847 -0.01847 2.79604 R7 2.04026 0.00006 0.00000 0.00004 0.00004 2.04031 R8 2.84104 -0.00841 0.00000 -0.01208 -0.01208 2.82896 R9 2.02957 0.00035 0.00000 0.00126 0.00126 2.03084 R10 2.05756 -0.00162 0.00000 -0.00241 -0.00241 2.05515 R11 2.05796 -0.00069 0.00000 -0.00247 -0.00247 2.05549 R12 2.05056 -0.00014 0.00000 -0.00146 -0.00146 2.04909 R13 2.04981 -0.00124 0.00000 -0.00176 -0.00176 2.04805 A1 2.06859 0.01211 0.00000 0.00432 0.00398 2.07257 A2 2.07511 -0.00284 0.00000 0.01419 0.01387 2.08898 A3 2.06607 -0.00816 0.00000 -0.00115 -0.00155 2.06452 A4 1.59287 0.01991 0.00000 -0.00766 -0.00768 1.58519 A5 2.06225 -0.01524 0.00000 -0.00468 -0.00469 2.05756 A6 1.99372 -0.00140 0.00000 0.00142 0.00138 1.99510 A7 2.22307 0.01829 0.00000 0.00241 0.00204 2.22511 A8 2.05662 -0.00960 0.00000 -0.00433 -0.00471 2.05191 A9 1.99915 -0.00794 0.00000 0.00633 0.00596 2.00511 A10 2.08528 0.01813 0.00000 -0.00158 -0.00162 2.08366 A11 2.05621 -0.00875 0.00000 -0.00359 -0.00363 2.05258 A12 2.11303 -0.00943 0.00000 0.00172 0.00168 2.11471 A13 1.96953 -0.00600 0.00000 -0.01949 -0.01952 1.95001 A14 1.95593 -0.00270 0.00000 0.00143 0.00140 1.95733 A15 1.86374 0.00117 0.00000 0.00288 0.00283 1.86656 A16 1.93478 -0.00163 0.00000 0.01108 0.01088 1.94566 A17 1.89641 0.00796 0.00000 0.02374 0.02353 1.91994 A18 1.88867 -0.00078 0.00000 0.00732 0.00693 1.89560 D1 -1.26681 0.00609 0.00000 0.00883 0.00871 -1.25809 D2 2.94783 0.00019 0.00000 0.01340 0.01325 2.96109 D3 1.46643 0.00712 0.00000 0.05445 0.05459 1.52102 D4 -0.60212 0.00121 0.00000 0.05902 0.05913 -0.54299 D5 -2.90085 0.00333 0.00000 -0.01042 -0.01065 -2.91150 D6 -0.82754 0.00634 0.00000 0.01985 0.01994 -0.80760 D7 0.64698 0.00108 0.00000 -0.05941 -0.05950 0.58748 D8 2.72029 0.00410 0.00000 -0.02914 -0.02891 2.69137 D9 0.84415 0.01889 0.00000 0.04985 0.04979 0.89394 D10 -2.19139 0.01044 0.00000 -0.00416 -0.00409 -2.19549 D11 2.97068 0.01194 0.00000 0.04079 0.04072 3.01140 D12 -0.06486 0.00349 0.00000 -0.01323 -0.01316 -0.07802 D13 -0.55932 -0.00061 0.00000 -0.04421 -0.04429 -0.60361 D14 2.33016 -0.00228 0.00000 -0.05885 -0.05891 2.27125 D15 2.47919 0.00745 0.00000 0.00775 0.00781 2.48700 D16 -0.91451 0.00579 0.00000 -0.00690 -0.00681 -0.92132 D17 -1.67405 -0.00224 0.00000 -0.00395 -0.00394 -1.67799 D18 2.50443 0.00253 0.00000 0.00529 0.00527 2.50969 D19 1.72807 -0.00080 0.00000 0.01199 0.01202 1.74008 D20 -0.37664 0.00396 0.00000 0.02123 0.02122 -0.35542 Item Value Threshold Converged? Maximum Force 0.019910 0.000450 NO RMS Force 0.008113 0.000300 NO Maximum Displacement 0.101030 0.001800 NO RMS Displacement 0.035267 0.001200 NO Predicted change in Energy=-1.455308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 22:04:28 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291584 0.321292 1.009335 2 6 0 1.045730 -0.721748 2.025801 3 6 0 0.275430 0.194271 2.809374 4 6 0 -0.850135 1.041280 2.356718 5 6 0 -0.831366 1.609216 0.971736 6 6 0 0.160841 0.743724 0.122450 7 1 0 0.513333 1.332780 -0.716920 8 1 0 -0.356171 -0.128611 -0.260059 9 1 0 2.128676 0.989346 1.122234 10 1 0 1.897523 -1.136501 2.538408 11 1 0 0.560028 0.330646 3.841905 12 1 0 -1.754840 1.018653 2.936301 13 1 0 -0.444713 2.625612 0.958598 14 1 0 -1.824125 1.641916 0.528467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477017 0.000000 3 C 2.070953 1.430538 0.000000 4 C 2.630738 2.609996 1.479601 0.000000 5 C 2.483360 3.173001 2.569821 1.497023 0.000000 6 C 1.497863 2.559957 2.744920 2.470336 1.566791 7 H 2.146798 3.468004 3.713159 3.375095 2.176279 8 H 2.128114 2.746324 3.150332 2.908637 2.182469 9 H 1.076925 2.217442 2.629279 3.224897 3.027993 10 H 2.197814 1.077189 2.115552 3.510749 4.176153 11 H 2.925528 2.154454 1.079683 2.167797 3.436363 12 H 3.671540 3.420701 2.194928 1.074672 2.249685 13 H 2.885687 3.816433 3.139331 2.151561 1.087536 14 H 3.418029 4.008115 3.421453 2.156831 1.087716 6 7 8 9 10 6 C 0.000000 7 H 1.084334 0.000000 8 H 1.083783 1.760802 0.000000 9 H 2.220872 2.471795 3.055328 0.000000 10 H 3.519682 4.313988 3.731808 2.564801 0.000000 11 H 3.763553 4.667906 4.228056 3.207983 2.374977 12 H 3.415139 4.311532 3.672766 4.286420 4.259431 13 H 2.146471 2.323064 3.013090 3.053927 4.704823 14 H 2.216233 2.666508 2.431343 4.050067 5.060644 11 12 13 14 11 H 0.000000 12 H 2.579164 0.000000 13 H 3.819664 2.865320 0.000000 14 H 4.287480 2.488156 1.747984 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566641 -1.085313 0.311413 2 6 0 -1.585404 -0.280127 -0.392418 3 6 0 -0.983578 0.929679 0.077278 4 6 0 0.439650 1.323076 -0.016953 5 6 0 1.500886 0.273068 0.094130 6 6 0 0.831554 -1.107052 -0.225401 7 1 0 1.418857 -1.897509 0.228507 8 1 0 0.814526 -1.261198 -1.298031 9 1 0 -0.722535 -1.361380 1.340613 10 1 0 -2.615185 -0.404957 -0.102070 11 1 0 -1.614779 1.630413 0.602894 12 1 0 0.661671 2.298941 -0.408506 13 1 0 1.891212 0.200685 1.106622 14 1 0 2.347433 0.475022 -0.558325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8126475 4.3922108 2.7587362 Leave Link 202 at Fri Nov 21 22:04:30 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1985352117 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 22:04:33 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.824D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 22:04:35 2008, MaxMem= 209715200 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 22:04:37 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.126193145438 Leave Link 401 at Fri Nov 21 22:04:40 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 22:04:43 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000441 CU -0.001663 UV -0.000679 TOTAL -231.718281 ITN= 1 MaxIt= 64 E= -231.7154974952 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7189682708 DE=-3.47D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7194723884 DE=-5.04D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7195975663 DE=-1.25D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7196465703 DE=-4.90D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7196702244 DE=-2.37D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7196826612 DE=-1.24D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7196896827 DE=-7.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7196936394 DE=-3.96D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7196959618 DE=-2.32D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7196973070 DE=-1.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7196981048 DE=-7.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7196985726 DE=-4.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7196988509 DE=-2.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.7196990153 DE=-1.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.7196991133 DE=-9.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.7196991715 DE=-5.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.7196992064 DE=-3.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -231.7196992272 DE=-2.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -231.7196992398 DE=-1.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -231.7196992474 DE=-7.58D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7234511380 ( 33) 0.7251442 ( 69) 0.4258295 ( 20)-0.3597565 ( 50)-0.1825361 ( 90) 0.1660289 ( 130) 0.1297976 ( 31)-0.1297114 ( 111) 0.1205146 ( 112) 0.0818578 ( 110)-0.0704745 ( 32) 0.0697774 ( 91) 0.0697136 ( 48)-0.0687310 ( 88) 0.0568265 ( 62)-0.0472561 ( 11)-0.0454673 ( 68)-0.0418331 ( 49)-0.0399362 ( 106)-0.0345821 ( 67) 0.0344321 ( 141) 0.0311820 ( 128) 0.0274690 ( 89) 0.0272858 ( 101)-0.0272019 ( 64)-0.0268320 ( 44) 0.0254618 ( 95)-0.0253668 ( 107)-0.0239980 ( 43) 0.0238394 ( 70) 0.0235444 ( 146)-0.0217170 ( 142) 0.0214569 ( 86)-0.0213069 ( 126)-0.0209239 ( 47)-0.0179500 ( 85)-0.0176092 ( 122) 0.0172096 ( 123) 0.0166434 ( 30)-0.0155109 ( 154) 0.0154422 ( 129) 0.0139696 ( 84) 0.0132847 ( 136)-0.0132330 ( 151)-0.0129126 ( 143) 0.0119779 ( 104)-0.0119476 ( 113) 0.0116990 ( 58) 0.0116238 ( 63) 0.0115957 ( 120)-0.0114342 ( ( 2) EIGENVALUE -231.7196992520 ( 69) 0.6908141 ( 33)-0.4476508 ( 49) 0.2878700 ( 50) 0.2473629 ( 31)-0.1836842 ( 70) 0.1622087 ( 90) 0.1426940 ( 110)-0.1323528 ( 91)-0.1257887 ( 20)-0.1056030 ( 11)-0.0986158 ( 89)-0.0845619 ( 68) 0.0839502 ( 111)-0.0764546 ( 67) 0.0635741 ( 48)-0.0585273 ( 101)-0.0478316 ( 146)-0.0395313 ( 128) 0.0318450 ( 62) 0.0310944 ( 127)-0.0244340 ( 130) 0.0244152 ( 47)-0.0240515 ( 157) 0.0238965 ( 141) 0.0235517 ( 58)-0.0231636 ( 80)-0.0207238 ( 88)-0.0203884 ( 82)-0.0179956 ( 142)-0.0174954 ( 137) 0.0170697 ( 129)-0.0142932 ( 103)-0.0142453 ( 78) 0.0141723 ( 154)-0.0141454 ( 27) 0.0136775 ( 109) 0.0136688 ( 95) 0.0133003 ( 131)-0.0131984 ( 85) 0.0129338 ( 108) 0.0128742 ( 60) 0.0122944 ( 107) 0.0118487 ( 120)-0.0114752 ( 45)-0.0113886 ( 112)-0.0113087 ( 24)-0.0106264 ( 121) 0.0105242 ( 119) 0.0104445 ( 135) 0.0102957 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.198064D+01 2 0.402764D-01 0.162312D-01 3 0.873942D-03 0.156153D-01 0.178507D+01 4 -0.105128D-02 0.946792D-02 0.903089D-01 0.484411D+00 5 0.398403D-01 0.535190D-02 -0.159154D+00 -0.114395D+00 0.273145D+00 6 0.191574D-01 0.412537D-02 0.251786D+00 -0.757051D+00 0.548818D+00 6 6 0.146050D+01 Density Matrix for State 1 1 2 3 4 5 1 0.197592D+01 2 -0.402765D-01 0.204034D-01 3 -0.873689D-03 -0.156151D-01 0.182588D+01 4 0.105113D-02 -0.946774D-02 -0.903087D-01 0.833564D+00 5 -0.398403D-01 -0.535175D-02 0.159154D+00 0.114395D+00 0.262038D+00 6 -0.191576D-01 -0.412533D-02 -0.251786D+00 0.757051D+00 -0.548818D+00 6 6 0.108220D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197828D+01 2 -0.454129D-07 0.183173D-01 3 0.126851D-06 0.108271D-06 0.180547D+01 4 -0.758962D-07 0.869708D-07 0.704765D-07 0.658987D+00 5 0.277285D-07 0.742552D-07 -0.956102D-07 -0.104272D-06 0.267591D+00 6 -0.114676D-06 0.183844D-07 -0.117703D-07 0.107322D-06 -0.222934D-07 6 6 0.127135D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 21 22:11:19 2008, MaxMem= 209715200 cpu: 780.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 22:11:21 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 22:11:23 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0037519 Angle of DC (L=0.1017) and GD (L=0.2022) is 73.60 degs Angle of GriVec(L=0.2044) and GrOthr(L=0.0535) is 80.16 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling 0.1221918425 -0.6207371688 -0.1561274902 0.2400004780 0.2840121231 0.4563818076 -0.2864275932 0.2703038469 -0.1271578836 -0.0509665825 -0.0808683351 0.0055873223 0.0098097176 -0.0674435313 -0.0474939118 0.0310532547 0.0493441203 0.0377775937 0.0056030107 -0.0040527378 -0.0042581960 0.0029704145 -0.0011765236 -0.0075720247 -0.0208634294 0.0313338761 -0.0129439722 -0.0161191334 -0.0039073543 -0.0650806004 -0.0255178956 0.1073181563 -0.1270641937 -0.0058866147 0.0136988505 0.0375304133 -0.0039914379 0.0198769704 0.0079130000 -0.0018560314 0.0022977072 0.0025081358 Unit Gradient Difference 0.2365098914 -0.0625827742 0.0644058212 -0.0508559249 0.4169756341 -0.2139379540 -0.4922958944 -0.5140646182 0.1153753237 0.3313047216 0.0689705202 -0.0080148449 0.0012581348 0.0924397692 0.0903357782 -0.1055497435 -0.1069838216 -0.0075649061 0.0124571176 0.0129328052 0.0021177438 0.0032507593 0.0043685586 -0.0061851322 0.0424226384 0.1147647242 0.0392508323 0.0037331610 0.0340647652 -0.0206439685 0.0319773673 -0.0093719575 0.0630726729 -0.0126183422 -0.0430357491 -0.1129254413 -0.0006702749 -0.0311219066 -0.0078780647 -0.0009236113 0.0226440505 0.0025921397 Gradient of iOther State -0.0119467168 0.0337506934 0.0108055925 -0.0117237946 -0.0154261831 -0.0213438330 0.0154833765 -0.0126029729 0.0027150859 -0.0003659475 0.0059175672 -0.0003120925 0.0030636375 0.0045715276 0.0021239709 0.0008546483 -0.0052067290 -0.0041386741 0.0006531274 0.0012178629 0.0012534294 0.0001279668 0.0009372807 0.0004564231 0.0006119279 -0.0033514138 -0.0003271659 0.0011310593 -0.0006544732 0.0046815071 0.0009542941 -0.0053507307 0.0054075386 0.0006478707 -0.0000062579 0.0000426421 0.0001240746 -0.0030710666 -0.0004578763 0.0003844759 -0.0007251044 -0.0009065480 Gradient of iVec State. 0.0358846963 0.0210940450 0.0238309312 -0.0220088221 0.0689023567 -0.0646103306 -0.0840778222 -0.1165666463 0.0260484219 0.0666366328 0.0198660639 -0.0019330029 0.0033180808 0.0232664107 0.0203933460 -0.0204915768 -0.0268429800 -0.0056685896 0.0031724366 0.0038333744 0.0016817188 0.0007853956 0.0018207716 -0.0007944490 0.0091914199 0.0198584354 0.0076108648 0.0018860483 0.0062347348 0.0005065013 0.0074213498 -0.0072461016 0.0181632634 -0.0019040443 -0.0087097446 -0.0227952333 -0.0000114808 -0.0093651153 -0.0020511246 0.0001976861 0.0038543952 -0.0003823174 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.2044) and UGrDif(L=1.0000) is 15.10 degs Angle of Force (L=0.2044) and DerCp (L=1.0000) is 104.81 degs Projected Gradient of iVec State. -0.0044020905 0.0010103385 0.0029638914 0.0005667157 0.0014587377 0.0014525999 -0.0018972139 -0.0010012548 -0.0033629438 -0.0014038202 0.0020305304 -0.0000594707 0.0035823643 0.0015010552 0.0000855411 0.0019594299 -0.0031532883 -0.0022019110 0.0010069882 0.0010695464 0.0010413276 0.0002991159 0.0008972363 0.0000304472 -0.0002700895 -0.0011512809 -0.0008109518 0.0003071502 -0.0006915368 0.0011797978 -0.0002221544 0.0002106467 -0.0009221513 0.0002784008 0.0004984045 0.0014496745 -0.0000877650 -0.0021851591 -0.0000830675 0.0002829682 -0.0004939759 -0.0007627835 Projected Ivec Gradient: RMS= 0.00159 MAX= 0.00440 Scale Factor used = 0.008 Gradient Used -0.0026273742 0.0005407317 0.0034471780 0.0001851045 0.0045876278 -0.0001527417 -0.0055912900 -0.0048586784 -0.0024971936 0.0010822149 0.0025480694 -0.0001196122 0.0035918051 0.0021947022 0.0007634001 0.0011674087 -0.0039560705 -0.0022586764 0.0011004636 0.0011665912 0.0010572187 0.0003235089 0.0009300170 -0.0000159647 0.0000482403 -0.0002901126 -0.0005164225 0.0003351630 -0.0004359225 0.0010248902 0.0000177965 0.0001403216 -0.0004488683 0.0001837157 0.0001754740 0.0006023077 -0.0000927945 -0.0024186907 -0.0001421827 0.0002760376 -0.0003240601 -0.0007433326 Leave Link 1003 at Fri Nov 21 22:12:28 2008, MaxMem= 209715200 cpu: 121.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003239358 -0.001188753 -0.002678049 2 6 0.002773992 -0.000693970 -0.003595455 3 6 -0.004641557 0.006075573 0.001627458 4 6 0.002146088 -0.000950433 -0.001472800 5 6 0.002942569 -0.003104012 -0.000083433 6 6 -0.000231110 0.001664641 0.004392097 7 1 0.000707932 -0.001670164 -0.000631705 8 1 0.000724720 -0.000325322 -0.000582058 9 1 0.000161428 0.000418877 0.000389445 10 1 -0.000630849 -0.000937149 0.000276665 11 1 0.000346265 0.000318664 0.000006618 12 1 -0.000136285 -0.000608731 -0.000195422 13 1 -0.001332206 0.000537068 0.001953376 14 1 0.000408371 0.000463711 0.000593263 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075573 RMS 0.001970063 Leave Link 716 at Fri Nov 21 22:12:30 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005405801 RMS 0.001730474 Search for a local minimum. Step number 14 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- 0.01277 0.01736 0.02087 0.02254 0.02410 Eigenvalues --- 0.04453 0.04733 0.06701 0.07617 0.08934 Eigenvalues --- 0.11087 0.15222 0.15631 0.15828 0.16228 Eigenvalues --- 0.16687 0.17333 0.19525 0.20714 0.25749 Eigenvalues --- 0.33493 0.35033 0.35365 0.35683 0.36031 Eigenvalues --- 0.36333 0.36460 0.36532 0.36900 0.37189 Eigenvalues --- 0.40508 0.44726 0.48509 1.41775 1.56807 Eigenvalues --- 7.381041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 64.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01568147 RMS(Int)= 0.00014485 Iteration 2 RMS(Cart)= 0.00033107 RMS(Int)= 0.00003098 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79116 -0.00168 0.00000 -0.00515 -0.00515 2.78601 R2 2.83055 -0.00289 0.00000 -0.00835 -0.00835 2.82220 R3 2.03509 0.00043 0.00000 0.00082 0.00082 2.03592 R4 2.70333 0.00321 0.00000 0.01073 0.01073 2.71405 R5 2.03559 0.00000 0.00000 0.00042 0.00042 2.03601 R6 2.79604 -0.00541 0.00000 -0.01240 -0.01240 2.78364 R7 2.04031 0.00014 0.00000 0.00030 0.00030 2.04060 R8 2.82896 -0.00306 0.00000 -0.00610 -0.00610 2.82287 R9 2.03084 0.00003 0.00000 0.00029 0.00029 2.03112 R10 2.05515 0.00000 0.00000 0.00029 0.00029 2.05544 R11 2.05549 -0.00060 0.00000 -0.00145 -0.00145 2.05404 R12 2.04909 -0.00018 0.00000 -0.00070 -0.00070 2.04839 R13 2.04805 0.00012 0.00000 -0.00013 -0.00013 2.04792 A1 2.07257 -0.00113 0.00000 0.00038 0.00036 2.07293 A2 2.08898 0.00053 0.00000 -0.00050 -0.00052 2.08846 A3 2.06452 0.00041 0.00000 -0.00305 -0.00307 2.06146 A4 1.58519 -0.00155 0.00000 0.00474 0.00469 1.58989 A5 2.05756 0.00215 0.00000 0.00919 0.00915 2.06672 A6 1.99510 0.00092 0.00000 0.00465 0.00459 1.99969 A7 2.22511 -0.00428 0.00000 -0.00748 -0.00751 2.21760 A8 2.05191 0.00215 0.00000 0.00300 0.00297 2.05489 A9 2.00511 0.00212 0.00000 0.00507 0.00504 2.01015 A10 2.08366 -0.00274 0.00000 -0.00195 -0.00196 2.08170 A11 2.05258 0.00093 0.00000 0.00101 0.00100 2.05358 A12 2.11471 0.00178 0.00000 0.00236 0.00236 2.11707 A13 1.95001 -0.00349 0.00000 -0.01300 -0.01303 1.93698 A14 1.95733 -0.00021 0.00000 -0.00159 -0.00162 1.95571 A15 1.86656 0.00020 0.00000 -0.00172 -0.00178 1.86478 A16 1.94566 -0.00149 0.00000 -0.00749 -0.00755 1.93811 A17 1.91994 -0.00098 0.00000 -0.00668 -0.00673 1.91321 A18 1.89560 -0.00047 0.00000 -0.00977 -0.00989 1.88572 D1 -1.25809 0.00108 0.00000 0.02163 0.02165 -1.23644 D2 2.96109 0.00030 0.00000 0.01053 0.01051 2.97160 D3 1.52102 0.00059 0.00000 0.01129 0.01131 1.53233 D4 -0.54299 -0.00020 0.00000 0.00019 0.00017 -0.54282 D5 -2.91150 0.00130 0.00000 -0.00434 -0.00438 -2.91588 D6 -0.80760 -0.00093 0.00000 -0.02603 -0.02598 -0.83358 D7 0.58748 0.00176 0.00000 0.00533 0.00528 0.59276 D8 2.69137 -0.00047 0.00000 -0.01636 -0.01632 2.67506 D9 0.89394 -0.00170 0.00000 0.01423 0.01422 0.90816 D10 -2.19549 -0.00180 0.00000 -0.00062 -0.00062 -2.19611 D11 3.01140 0.00018 0.00000 0.02858 0.02858 3.03999 D12 -0.07802 0.00008 0.00000 0.01373 0.01374 -0.06428 D13 -0.60361 -0.00151 0.00000 -0.03174 -0.03174 -0.63535 D14 2.27125 -0.00135 0.00000 -0.02564 -0.02565 2.24560 D15 2.48700 -0.00141 0.00000 -0.01727 -0.01727 2.46974 D16 -0.92132 -0.00125 0.00000 -0.01117 -0.01117 -0.93249 D17 -1.67799 -0.00170 0.00000 0.01381 0.01383 -1.66416 D18 2.50969 0.00063 0.00000 0.02623 0.02621 2.53590 D19 1.74008 -0.00169 0.00000 0.00773 0.00775 1.74783 D20 -0.35542 0.00064 0.00000 0.02015 0.02013 -0.33529 Item Value Threshold Converged? Maximum Force 0.005406 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.043890 0.001800 NO RMS Displacement 0.015705 0.001200 NO Predicted change in Energy=-2.308383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 22:12:32 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293470 0.314180 1.001390 2 6 0 1.046917 -0.715739 2.027070 3 6 0 0.276126 0.209252 2.810006 4 6 0 -0.855050 1.033579 2.350909 5 6 0 -0.828693 1.606870 0.971751 6 6 0 0.159260 0.749738 0.132925 7 1 0 0.515431 1.329582 -0.710814 8 1 0 -0.358841 -0.120525 -0.252620 9 1 0 2.138998 0.974348 1.101218 10 1 0 1.893322 -1.140806 2.540618 11 1 0 0.561005 0.353872 3.841503 12 1 0 -1.764443 0.995730 2.922587 13 1 0 -0.445855 2.624923 0.980424 14 1 0 -1.819851 1.646871 0.527381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474293 0.000000 3 C 2.077761 1.436216 0.000000 4 C 2.637209 2.604317 1.473040 0.000000 5 C 2.485056 3.166406 2.559911 1.493798 0.000000 6 C 1.493444 2.554084 2.733596 2.455370 1.553820 7 H 2.137295 3.458587 3.702511 3.367489 2.171310 8 H 2.119349 2.743614 3.145093 2.890768 2.168811 9 H 1.077361 2.215003 2.641140 3.244928 3.037110 10 H 2.201369 1.077411 2.123805 3.509628 4.173779 11 H 2.933312 2.161561 1.079841 2.165430 3.425893 12 H 3.675097 3.410986 2.189782 1.074823 2.248306 13 H 2.892270 3.805767 3.115140 2.139637 1.087691 14 H 3.419578 4.006164 3.416174 2.152259 1.086949 6 7 8 9 10 6 C 0.000000 7 H 1.083962 0.000000 8 H 1.083712 1.754169 0.000000 9 H 2.215266 2.458785 3.044803 0.000000 10 H 3.518254 4.309665 3.730333 2.570235 0.000000 11 H 3.751221 4.655929 4.222915 3.222454 2.387767 12 H 3.397553 4.302429 3.647421 4.307516 4.253226 13 H 2.144933 2.337149 3.010889 3.069276 4.699645 14 H 2.208466 2.662207 2.422115 4.056361 5.060821 11 12 13 14 11 H 0.000000 12 H 2.581492 0.000000 13 H 3.789091 2.857437 0.000000 14 H 4.280622 2.482753 1.746339 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579790 -1.089149 0.300367 2 6 0 -1.585687 -0.262740 -0.391558 3 6 0 -0.967210 0.941183 0.088830 4 6 0 0.452959 1.315651 -0.024039 5 6 0 1.499436 0.256540 0.096794 6 6 0 0.819742 -1.104196 -0.220651 7 1 0 1.392923 -1.908277 0.226439 8 1 0 0.807009 -1.257256 -1.293424 9 1 0 -0.743607 -1.382624 1.323959 10 1 0 -2.620705 -0.376057 -0.114592 11 1 0 -1.587414 1.646931 0.621111 12 1 0 0.682927 2.284177 -0.429400 13 1 0 1.878871 0.198256 1.114490 14 1 0 2.353295 0.451121 -0.547040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8281518 4.4125579 2.7674881 Leave Link 202 at Fri Nov 21 22:12:34 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5562567200 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 22:12:37 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.799D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 22:12:39 2008, MaxMem= 209715200 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 22:12:41 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.128304470647 Leave Link 401 at Fri Nov 21 22:12:44 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 22:12:47 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000069 CU -0.000228 UV -0.000115 TOTAL -231.721763 ITN= 1 MaxIt= 64 E= -231.7213511389 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7217615400 DE=-4.10D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7218308028 DE=-6.93D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7218371686 DE=-6.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7218398458 DE=-2.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7218395444 DE= 3.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7218390878 DE= 4.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7218386310 DE= 4.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7218382983 DE= 3.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7218380725 DE= 2.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7218379234 DE= 1.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7218378275 DE= 9.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7218377654 DE= 6.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7218377257 DE= 3.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.7218377001 DE= 2.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.7218376836 DE= 1.65D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.7218376729 DE= 1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.7218376659 DE= 6.94D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7240477561 ( 33) 0.8106553 ( 20)-0.3301957 ( 69) 0.2411627 ( 50)-0.2336909 ( 111) 0.1364544 ( 90) 0.1295995 ( 130) 0.1230325 ( 49)-0.1033456 ( 91) 0.0985261 ( 31)-0.0844572 ( 112) 0.0841092 ( 32) 0.0689761 ( 88) 0.0605430 ( 68)-0.0599698 ( 48)-0.0546319 ( 62)-0.0537304 ( 89) 0.0448104 ( 110)-0.0378972 ( 106)-0.0324613 ( 95)-0.0282026 ( 107)-0.0263785 ( 64)-0.0259712 ( 141) 0.0249924 ( 142) 0.0240599 ( 43) 0.0240140 ( 44) 0.0233482 ( 86)-0.0222010 ( 85)-0.0201036 ( 126)-0.0187371 ( 154) 0.0185404 ( 67) 0.0184425 ( 128) 0.0184348 ( 58) 0.0170358 ( 129) 0.0169716 ( 122) 0.0168758 ( 30)-0.0162551 ( 123) 0.0156573 ( 11)-0.0154877 ( 82) 0.0151018 ( 136)-0.0148525 ( 101)-0.0146528 ( 151)-0.0127403 ( 84) 0.0125399 ( 78)-0.0125248 ( 27)-0.0123524 ( 113) 0.0122435 ( 47)-0.0120646 ( 63) 0.0117401 ( 159) 0.0114206 ( 15)-0.0113198 ( ( 2) EIGENVALUE -231.7218376614 ( 69) 0.7717228 ( 49) 0.2754534 ( 33)-0.2569955 ( 31)-0.2112204 ( 50) 0.1971552 ( 20)-0.1849068 ( 90) 0.1758836 ( 70) 0.1655336 ( 110)-0.1469084 ( 91)-0.1075809 ( 11)-0.1063159 ( 89)-0.0765314 ( 48)-0.0729272 ( 68) 0.0716589 ( 67) 0.0710943 ( 130) 0.0536253 ( 101)-0.0533844 ( 111)-0.0444933 ( 146)-0.0433224 ( 128) 0.0373135 ( 141) 0.0297760 ( 47)-0.0278008 ( 157) 0.0247022 ( 127)-0.0236629 ( 58)-0.0203056 ( 80)-0.0195695 ( 62) 0.0187398 ( 32) 0.0164027 ( 137) 0.0154328 ( 131)-0.0151372 ( 82)-0.0149549 ( 103)-0.0149339 ( 108) 0.0146778 ( 60) 0.0145595 ( 44) 0.0140887 ( 120)-0.0138146 ( 78) 0.0122315 ( 142)-0.0120154 ( 24)-0.0119997 ( 158)-0.0116387 ( 109) 0.0115828 ( 27) 0.0112636 ( 135) 0.0111367 ( 106)-0.0109015 ( 126)-0.0106170 ( 129)-0.0105178 ( 119) 0.0102420 ( 45)-0.0101756 ( 154)-0.0098618 ( 121) 0.0084956 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.198084D+01 2 0.225356D-01 0.157440D-01 3 -0.117310D-01 0.844863D-02 0.179528D+01 4 0.184712D-01 0.739882D-02 0.282868D+00 0.348829D+00 5 0.264441D-01 0.678686D-02 -0.868059D-01 0.476596D-01 0.301010D+00 6 0.225881D-01 0.135015D-02 0.214688D+00 -0.528543D+00 0.575343D+00 6 6 0.155829D+01 Density Matrix for State 1 1 2 3 4 5 1 0.197532D+01 2 -0.225358D-01 0.213992D-01 3 0.117310D-01 -0.844842D-02 0.181220D+01 4 -0.184714D-01 -0.739888D-02 -0.282868D+00 0.969360D+00 5 -0.264441D-01 -0.678658D-02 0.868058D-01 -0.476596D-01 0.245129D+00 6 -0.225885D-01 -0.135010D-02 -0.214688D+00 0.528543D+00 -0.575343D+00 6 6 0.976595D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197808D+01 2 -0.566871D-07 0.185716D-01 3 0.839628D-09 0.103605D-06 0.180374D+01 4 -0.141125D-06 -0.304850D-07 0.105757D-06 0.659094D+00 5 -0.278279D-07 0.137287D-06 -0.304113D-07 -0.386067D-09 0.273070D+00 6 -0.182368D-06 0.229480D-07 -0.277190D-07 -0.588935D-07 -0.420090D-07 6 6 0.126744D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 21 22:19:13 2008, MaxMem= 209715200 cpu: 762.4 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 22:19:15 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 22:19:18 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0022101 Angle of DC (L=0.0889) and GD (L=0.2244) is 80.71 degs Angle of GriVec(L=0.1904) and GrOthr(L=0.0962) is 97.56 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling 0.0067008862 -0.5394267584 -0.1820416361 0.2481822551 0.0896250036 0.5110293720 -0.0656873886 0.4434690790 -0.1579748776 -0.1770394072 -0.1006633512 0.0076977035 0.0072055572 -0.0985880803 -0.0800165636 0.0711398723 0.0882011027 0.0408922440 0.0001364395 -0.0081565274 -0.0044460528 0.0006062253 -0.0027853591 -0.0040236267 -0.0368514696 -0.0171589863 -0.0287644316 -0.0155250015 -0.0149094680 -0.0511305679 -0.0360666265 0.1049632057 -0.1426493453 0.0016020665 0.0313811562 0.0805241354 -0.0035362519 0.0307273704 0.0093831592 -0.0008671566 -0.0066783869 0.0015204875 Unit Gradient Difference 0.2652707201 -0.3099599062 -0.0076741312 0.0466074014 0.4971403402 -0.0166140806 -0.5640938943 -0.3565045372 0.0569785377 0.2853518907 0.0291099929 -0.0058809576 0.0058771220 0.0602604971 0.0663331559 -0.0857368797 -0.0767250644 0.0060817828 0.0132087650 0.0101240583 0.0006844252 0.0042139166 0.0035289965 -0.0088892864 0.0307613454 0.1182518017 0.0338361871 -0.0021790310 0.0297408550 -0.0426517226 0.0204576903 0.0316177359 0.0098198613 -0.0161409609 -0.0367698883 -0.0922732333 -0.0016959177 -0.0207833377 -0.0029624859 -0.0019021679 0.0209684560 0.0032119477 Gradient of iOther State -0.0156293713 0.0601248069 0.0151177044 -0.0216716019 -0.0326627437 -0.0405323959 0.0341930575 -0.0194377321 0.0095234716 -0.0012409071 0.0058294662 -0.0005866012 0.0005249049 0.0023621519 0.0010135537 -0.0014283432 0.0000821247 -0.0018944206 -0.0004650782 0.0011762794 0.0007607981 -0.0001683044 0.0007617621 0.0014393590 0.0016958838 -0.0051633488 0.0001901923 0.0012296040 -0.0003699711 0.0066608223 0.0021052766 -0.0096065650 0.0108000090 0.0009064971 -0.0004124973 -0.0012071611 -0.0002250544 -0.0024101679 -0.0008149911 0.0001734368 -0.0002735652 -0.0004703406 Gradient of iVec State. 0.0438860272 -0.0094169327 0.0133959578 -0.0112148954 0.0788742758 -0.0442598846 -0.0923654745 -0.0994220952 0.0223070173 0.0627798468 0.0123605030 -0.0019060365 0.0018434796 0.0158820288 0.0158958755 -0.0206640303 -0.0171316966 -0.0005299288 0.0024984034 0.0034476849 0.0009143538 0.0007771181 0.0015535179 -0.0005550165 0.0085974134 0.0213672954 0.0077815849 0.0007407227 0.0063026041 -0.0029083992 0.0066951069 -0.0025128980 0.0130031657 -0.0027148439 -0.0086620869 -0.0219093263 -0.0006055457 -0.0070730596 -0.0014796462 -0.0002533283 0.0044308591 0.0002502830 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1904) and UGrDif(L=1.0000) is 25.16 degs Angle of Force (L=0.1904) and DerCp (L=1.0000) is 115.08 degs Projected Gradient of iVec State. -0.0012934487 0.0004732549 0.0000276423 0.0007807747 0.0004234142 -0.0001557182 -0.0004431628 -0.0021889324 -0.0002621736 -0.0006887420 -0.0007803481 -0.0002712211 0.0014120361 -0.0024602331 -0.0019942849 -0.0001459365 0.0032100440 0.0017219094 0.0002328419 0.0010445301 0.0004375892 0.0000997594 0.0007205024 0.0006523686 0.0003216411 -0.0003985262 -0.0003715125 -0.0001366005 -0.0000265378 0.0003164622 0.0002585399 0.0005083409 -0.0002012899 0.0001963903 0.0002078159 0.0004926499 -0.0005986287 -0.0010112505 -0.0002118203 0.0000045358 0.0002779258 -0.0001806012 Projected Ivec Gradient: RMS= 0.00097 MAX= 0.00321 Scale Factor used = 0.004 Gradient Used -0.0001209018 -0.0008968266 -0.0000062788 0.0009867882 0.0026208687 -0.0002291556 -0.0029365647 -0.0037647500 -0.0000103177 0.0005725674 -0.0006516764 -0.0002972160 0.0014380140 -0.0021938703 -0.0017010797 -0.0005249097 0.0028709046 0.0017487921 0.0002912272 0.0010892803 0.0004406145 0.0001183857 0.0007361012 0.0006130762 0.0004576121 0.0001241692 -0.0002219502 -0.0001462322 0.0001049224 0.0001279335 0.0003489667 0.0006480972 -0.0001578843 0.0001250442 0.0000452861 0.0000847848 -0.0006061250 -0.0011031168 -0.0002249150 -0.0000038722 0.0003706103 -0.0001664038 Leave Link 1003 at Fri Nov 21 22:20:22 2008, MaxMem= 209715200 cpu: 121.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569066 0.000208266 0.000672119 2 6 0.002186849 -0.000797619 -0.001573757 3 6 -0.003866000 0.002329806 0.001556569 4 6 0.000152316 -0.000018576 0.000904051 5 6 0.000615929 0.000782060 0.002963720 6 6 0.000285875 -0.001469659 -0.003055205 7 1 0.000531809 -0.000679394 -0.000849170 8 1 0.000132379 -0.000658720 -0.000693027 9 1 0.000472153 -0.000120756 0.000191254 10 1 -0.000102801 -0.000027073 -0.000193542 11 1 0.000661853 -0.000181383 -0.000309493 12 1 0.000052504 -0.000148569 0.000006778 13 1 -0.000852691 0.000702763 0.000643337 14 1 0.000298892 0.000078854 -0.000263634 ------------------------------------------------------------------- Cartesian Forces: Max 0.003866000 RMS 0.001183357 Leave Link 716 at Fri Nov 21 22:20:24 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016381978 RMS 0.003792491 Search for a local minimum. Step number 15 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- 0.01210 0.01743 0.02004 0.02279 0.02465 Eigenvalues --- 0.04395 0.05249 0.06852 0.07870 0.08777 Eigenvalues --- 0.11297 0.15171 0.15420 0.16120 0.16329 Eigenvalues --- 0.16674 0.17316 0.19387 0.20633 0.24918 Eigenvalues --- 0.28031 0.35037 0.35338 0.35731 0.36032 Eigenvalues --- 0.36289 0.36492 0.36509 0.36912 0.37801 Eigenvalues --- 0.40644 0.44725 0.47543 1.44209 1.67135 Eigenvalues --- 9.539371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 81.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01207693 RMS(Int)= 0.00006689 Iteration 2 RMS(Cart)= 0.00009872 RMS(Int)= 0.00001738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78601 0.00087 0.00000 -0.00708 -0.00708 2.77893 R2 2.82220 0.00113 0.00000 -0.00401 -0.00401 2.81819 R3 2.03592 0.00032 0.00000 0.00110 0.00110 2.03702 R4 2.71405 0.00684 0.00000 0.01237 0.01237 2.72642 R5 2.03601 -0.00016 0.00000 0.00043 0.00043 2.03644 R6 2.78364 -0.00075 0.00000 -0.01193 -0.01193 2.77171 R7 2.04060 -0.00015 0.00000 -0.00063 -0.00063 2.03998 R8 2.82287 -0.00249 0.00000 -0.00356 -0.00356 2.81931 R9 2.03112 -0.00003 0.00000 0.00023 0.00023 2.03135 R10 2.05544 0.00036 0.00000 0.00027 0.00027 2.05571 R11 2.05404 -0.00016 0.00000 -0.00109 -0.00109 2.05295 R12 2.04839 0.00048 0.00000 0.00008 0.00008 2.04847 R13 2.04792 0.00071 0.00000 0.00038 0.00038 2.04830 A1 2.07293 0.00296 0.00000 0.00413 0.00407 2.07700 A2 2.08846 -0.00181 0.00000 -0.00140 -0.00147 2.08699 A3 2.06146 0.00022 0.00000 0.00374 0.00369 2.06514 A4 1.58989 0.01638 0.00000 -0.00321 -0.00322 1.58666 A5 2.06672 -0.00314 0.00000 -0.00410 -0.00411 2.06260 A6 1.99969 -0.00788 0.00000 -0.00202 -0.00204 1.99765 A7 2.21760 0.01140 0.00000 -0.00196 -0.00196 2.21564 A8 2.05489 -0.00628 0.00000 -0.00390 -0.00390 2.05098 A9 2.01015 -0.00509 0.00000 0.00581 0.00581 2.01596 A10 2.08170 0.00257 0.00000 -0.00403 -0.00405 2.07765 A11 2.05358 -0.00161 0.00000 -0.00016 -0.00018 2.05341 A12 2.11707 -0.00056 0.00000 0.00189 0.00187 2.11894 A13 1.93698 -0.00120 0.00000 -0.00433 -0.00432 1.93266 A14 1.95571 0.00060 0.00000 0.00390 0.00391 1.95962 A15 1.86478 -0.00029 0.00000 -0.00121 -0.00120 1.86358 A16 1.93811 -0.00082 0.00000 -0.00362 -0.00363 1.93448 A17 1.91321 -0.00049 0.00000 -0.00143 -0.00144 1.91177 A18 1.88572 -0.00040 0.00000 -0.00602 -0.00604 1.87967 D1 -1.23644 -0.00542 0.00000 -0.01164 -0.01163 -1.24806 D2 2.97160 -0.00541 0.00000 -0.00592 -0.00592 2.96568 D3 1.53233 -0.00131 0.00000 0.00835 0.00835 1.54068 D4 -0.54282 -0.00129 0.00000 0.01407 0.01405 -0.52877 D5 -2.91588 0.00266 0.00000 0.01149 0.01150 -2.90438 D6 -0.83358 0.00134 0.00000 0.00084 0.00087 -0.83272 D7 0.59276 -0.00095 0.00000 -0.00709 -0.00712 0.58564 D8 2.67506 -0.00226 0.00000 -0.01774 -0.01775 2.65730 D9 0.90816 -0.00215 0.00000 0.01383 0.01383 0.92199 D10 -2.19611 -0.00298 0.00000 0.01545 0.01545 -2.18066 D11 3.03999 0.00086 0.00000 0.00675 0.00675 3.04674 D12 -0.06428 0.00003 0.00000 0.00837 0.00837 -0.05592 D13 -0.63535 -0.00332 0.00000 -0.01473 -0.01474 -0.65009 D14 2.24560 -0.00174 0.00000 -0.02401 -0.02400 2.22160 D15 2.46974 -0.00254 0.00000 -0.01649 -0.01650 2.45324 D16 -0.93249 -0.00097 0.00000 -0.02577 -0.02577 -0.95826 D17 -1.66416 -0.00022 0.00000 -0.00130 -0.00131 -1.66546 D18 2.53590 0.00057 0.00000 0.00057 0.00057 2.53647 D19 1.74783 -0.00171 0.00000 0.00868 0.00868 1.75651 D20 -0.33529 -0.00093 0.00000 0.01055 0.01055 -0.32474 Item Value Threshold Converged? Maximum Force 0.016382 0.000450 NO RMS Force 0.003792 0.000300 NO Maximum Displacement 0.030914 0.001800 NO RMS Displacement 0.012080 0.001200 NO Predicted change in Energy=-1.340527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 22:20:26 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288279 0.313441 1.002763 2 6 0 1.039502 -0.715185 2.023815 3 6 0 0.272715 0.219325 2.811399 4 6 0 -0.858776 1.034697 2.357320 5 6 0 -0.831554 1.608430 0.980406 6 6 0 0.163082 0.749526 0.126519 7 1 0 0.531130 1.320559 -0.718185 8 1 0 -0.351174 -0.121313 -0.263410 9 1 0 2.142698 0.963491 1.099545 10 1 0 1.887493 -1.139633 2.535736 11 1 0 0.572252 0.370231 3.837482 12 1 0 -1.770278 0.983230 2.924793 13 1 0 -0.453912 2.628496 0.995637 14 1 0 -1.819662 1.646581 0.530528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470546 0.000000 3 C 2.076389 1.442762 0.000000 4 C 2.639106 2.603224 1.466728 0.000000 5 C 2.484188 3.160497 2.549815 1.491912 0.000000 6 C 1.491322 2.552101 2.738925 2.470220 1.567208 7 H 2.132891 3.452717 3.706407 3.387076 2.196585 8 H 2.116603 2.741908 3.155903 2.908994 2.184000 9 H 1.077944 2.211168 2.642170 3.255137 3.045704 10 H 2.195560 1.077640 2.128442 3.507355 4.167027 11 H 2.924304 2.164680 1.079510 2.163386 3.415654 12 H 3.673907 3.404591 2.184086 1.074947 2.247825 13 H 2.897372 3.803635 3.103076 2.135015 1.087832 14 H 3.414611 3.997833 3.408442 2.152875 1.086372 6 7 8 9 10 6 C 0.000000 7 H 1.084003 0.000000 8 H 1.083912 1.750507 0.000000 9 H 2.216177 2.455360 3.042013 0.000000 10 H 3.513807 4.298867 3.726100 2.559472 0.000000 11 H 3.752670 4.653914 4.232216 3.211628 2.388324 12 H 3.409228 4.322216 3.660398 4.317789 4.247023 13 H 2.160226 2.370272 3.026087 3.086329 4.696049 14 H 2.213415 2.681753 2.431511 4.060874 5.052410 11 12 13 14 11 H 0.000000 12 H 2.587706 0.000000 13 H 3.772116 2.856810 0.000000 14 H 4.276246 2.484950 1.745210 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583782 -1.084192 0.300302 2 6 0 -1.581889 -0.258222 -0.395446 3 6 0 -0.957671 0.947632 0.092232 4 6 0 0.456157 1.319097 -0.027741 5 6 0 1.496999 0.257617 0.097603 6 6 0 0.814523 -1.117647 -0.217062 7 1 0 1.372478 -1.931311 0.232047 8 1 0 0.800721 -1.279649 -1.288710 9 1 0 -0.758670 -1.382854 1.321173 10 1 0 -2.617088 -0.368716 -0.117127 11 1 0 -1.577336 1.645788 0.634391 12 1 0 0.685173 2.281230 -0.448885 13 1 0 1.877225 0.209393 1.115680 14 1 0 2.351474 0.440410 -0.547893 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7861703 4.4326141 2.7672930 Leave Link 202 at Fri Nov 21 22:20:28 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4678074173 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 22:20:30 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.839D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 22:20:32 2008, MaxMem= 209715200 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 22:20:34 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.127938009330 Leave Link 401 at Fri Nov 21 22:20:37 2008, MaxMem= 209715200 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 22:20:40 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000020 CU -0.000112 UV -0.000034 TOTAL -231.721120 ITN= 1 MaxIt= 64 E= -231.7209542056 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7210489370 DE=-9.47D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7210447799 DE= 4.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7210388723 DE= 5.91D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7210333800 DE= 5.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7210311596 DE= 2.22D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7210293605 DE= 1.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7210284261 DE= 9.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7210277820 DE= 6.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7210274235 DE= 3.59D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7210271879 DE= 2.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7210270531 DE= 1.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7210269666 DE= 8.65D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7210269160 DE= 5.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.7210268841 DE= 3.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.7210268651 DE= 1.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -231.7210268533 DE= 1.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -231.7210268462 DE= 7.10D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7236106649 ( 69) 0.6814619 ( 33) 0.4562219 ( 20)-0.3712552 ( 90) 0.2086245 ( 31)-0.2034294 ( 130) 0.1287513 ( 110)-0.1216261 ( 70) 0.0961906 ( 49) 0.0942718 ( 48)-0.0877853 ( 11)-0.0800389 ( 111) 0.0766734 ( 112) 0.0715694 ( 32) 0.0633362 ( 67) 0.0595966 ( 50)-0.0557431 ( 101)-0.0459105 ( 88) 0.0426555 ( 141) 0.0387668 ( 128) 0.0386420 ( 146)-0.0356016 ( 106)-0.0324185 ( 62)-0.0293925 ( 47)-0.0272913 ( 44) 0.0271684 ( 64)-0.0238523 ( 126)-0.0216428 ( 43) 0.0211586 ( 95)-0.0173270 ( 107)-0.0169123 ( 86)-0.0167497 ( 123) 0.0156371 ( 157) 0.0156213 ( 120)-0.0153594 ( 60) 0.0149268 ( 122) 0.0147848 ( 131)-0.0140417 ( 84) 0.0140383 ( 108) 0.0138747 ( 104)-0.0135573 ( 89)-0.0132040 ( 158)-0.0124139 ( 151)-0.0122031 ( 143) 0.0121898 ( 30)-0.0113106 ( 24)-0.0113104 ( 142) 0.0107736 ( 85)-0.0100111 ( 127)-0.0099880 ( 63) 0.0099489 ( ( 2) EIGENVALUE -231.7210268418 ( 33) 0.7157474 ( 69)-0.4370018 ( 50)-0.3000882 ( 49)-0.2797128 ( 91) 0.1478133 ( 70)-0.1355540 ( 111) 0.1229471 ( 31) 0.1090498 ( 68)-0.0934743 ( 110) 0.0885720 ( 89) 0.0878021 ( 11) 0.0693247 ( 20)-0.0684034 ( 90)-0.0530547 ( 112) 0.0492353 ( 62)-0.0492287 ( 88) 0.0433612 ( 67)-0.0426174 ( 130) 0.0379322 ( 101) 0.0318415 ( 32) 0.0312762 ( 58) 0.0270926 ( 146) 0.0265225 ( 142) 0.0246919 ( 95)-0.0238783 ( 127) 0.0234623 ( 82) 0.0212954 ( 48) 0.0212732 ( 107)-0.0212508 ( 80) 0.0212508 ( 154) 0.0194460 ( 157)-0.0193605 ( 85)-0.0192645 ( 129) 0.0191785 ( 137)-0.0186399 ( 78)-0.0179353 ( 27)-0.0169503 ( 128)-0.0167347 ( 109)-0.0149702 ( 86)-0.0149672 ( 47) 0.0140926 ( 121)-0.0137440 ( 43) 0.0129819 ( 136)-0.0128995 ( 64)-0.0126220 ( 106)-0.0126057 ( 45) 0.0120228 ( 30)-0.0116565 ( 103) 0.0115701 ( 19)-0.0107174 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197782D+01 2 0.479999D-01 0.194290D-01 3 0.237209D-01 0.196242D-01 0.177528D+01 4 -0.343146D-01 0.762102D-02 -0.287718D+00 0.804664D+00 5 0.407135D-01 -0.397173D-03 -0.209192D+00 -0.337205D+00 0.238147D+00 6 0.166236D-03 0.755930D-02 0.159095D+00 -0.694087D+00 0.191287D+00 6 6 0.118466D+01 Density Matrix for State 1 1 2 3 4 5 1 0.197743D+01 2 -0.480000D-01 0.184878D-01 3 -0.237207D-01 -0.196240D-01 0.183251D+01 4 0.343146D-01 -0.762093D-02 0.287718D+00 0.507439D+00 5 -0.407136D-01 0.397268D-03 0.209192D+00 0.337205D+00 0.313733D+00 6 -0.166459D-03 -0.755915D-02 -0.159095D+00 0.694086D+00 -0.191287D+00 6 6 0.135040D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197762D+01 2 -0.383393D-08 0.189584D-01 3 0.666245D-07 0.873512D-07 0.180389D+01 4 -0.213306D-07 0.402860D-07 0.338688D-07 0.656052D+00 5 -0.192422D-07 0.475736D-07 -0.998419D-07 -0.577871D-07 0.275940D+00 6 -0.111569D-06 0.749432D-07 -0.104568D-06 -0.212627D-07 -0.321888D-07 6 6 0.126753D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 21 22:27:05 2008, MaxMem= 209715200 cpu: 760.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 22:27:07 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 22:27:09 2008, MaxMem= 209715200 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0025838 Angle of DC (L=0.1128) and GD (L=0.1742) is 85.96 degs Angle of GriVec(L=0.1790) and GrOthr(L=0.0471) is 76.51 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.2697636189 0.3536089301 0.0193852707 -0.0615072950 -0.5012804402 -0.0172510626 0.5657167392 0.3159542363 -0.0485009687 -0.2705578590 -0.0199685053 0.0070640586 -0.0064653645 -0.0551927567 -0.0618636758 0.0841280049 0.0713309143 -0.0088767043 -0.0137265572 -0.0095889819 -0.0007627706 -0.0045609441 -0.0037045981 0.0095381184 -0.0287689438 -0.1182224752 -0.0323808477 0.0031699422 -0.0287162201 0.0473515738 -0.0186222492 -0.0388728334 -0.0005441083 0.0171490405 0.0365328368 0.0882038375 0.0018940887 0.0190552440 0.0018335810 0.0019150164 -0.0209353507 -0.0031963020 Unit Gradient Difference 0.0156573397 0.5170450072 0.1784164941 -0.2428860263 -0.0517749618 -0.5087129671 0.0247817876 -0.4712394240 0.1639733658 0.1946688696 0.1004946451 -0.0053717290 -0.0071799033 0.1055370943 0.0834613234 -0.0771867772 -0.0929943975 -0.0396952766 0.0008306604 0.0084479713 0.0049517948 -0.0005149067 0.0034074490 0.0030917375 0.0388973659 0.0275287399 0.0316751498 0.0152446183 0.0170106314 0.0477755311 0.0379787800 -0.1028997550 0.1396126460 -0.0042103507 -0.0361136638 -0.0889482368 0.0029541993 -0.0328765896 -0.0088816188 0.0009643435 0.0084272535 -0.0013482144 Gradient of iOther State 0.0132832313 -0.0174332228 -0.0025862341 0.0049099912 0.0233875675 0.0012137803 -0.0254480815 -0.0139760209 0.0027003271 0.0115951307 0.0002836258 -0.0002807380 0.0003456766 0.0065062541 0.0030125734 -0.0044634992 -0.0055233440 0.0008847483 -0.0005103208 -0.0003169527 -0.0005289031 -0.0001399090 -0.0003037040 0.0001303295 0.0013465361 0.0055457774 0.0016990141 -0.0003201079 0.0010990971 -0.0022280727 0.0013404120 0.0023353749 -0.0000186491 -0.0010502224 -0.0014954937 -0.0039952264 -0.0004241971 -0.0006672086 -0.0001073650 -0.0004646400 0.0005582499 0.0001044157 Gradient of iVec State. 0.0160101495 0.0726165226 0.0284871921 -0.0373915967 0.0143703213 -0.0873848378 -0.0211320284 -0.0960481607 0.0312583049 0.0454991079 0.0177860039 -0.0012162906 -0.0009047918 0.0248868367 0.0175483890 -0.0179065255 -0.0217194618 -0.0060286722 -0.0003656511 0.0011543654 0.0003335128 -0.0002295863 0.0002897452 0.0006687936 0.0081209906 0.0103402460 0.0072156310 0.0023349298 0.0040617077 0.0060926234 0.0079548835 -0.0155858827 0.0242966098 -0.0017835067 -0.0077851323 -0.0194866555 0.0000903130 -0.0063930709 -0.0016542081 -0.0002966877 0.0020259597 -0.0001303924 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1790) and UGrDif(L=1.0000) is 15.24 degs Angle of Force (L=0.1790) and DerCp (L=1.0000) is 105.12 degs Projected Gradient of iVec State. 0.0007080071 -0.0001772255 -0.0014246488 0.0016887294 -0.0000961554 -0.0003226387 0.0010059804 0.0001017805 0.0006709376 -0.0007600183 -0.0005045161 0.0000414302 0.0000334354 0.0040804153 0.0002434950 -0.0006456828 -0.0023258492 0.0004131885 -0.0011501453 -0.0007526132 -0.0005574102 -0.0003536407 -0.0004718103 0.0005801925 0.0000589318 0.0000644420 0.0002323619 -0.0001501743 -0.0002174872 0.0000518366 0.0005253295 0.0003722243 0.0001565071 -0.0002554262 0.0001586763 -0.0000039686 -0.0003315009 0.0001754240 -0.0000344976 -0.0003738251 -0.0004073056 -0.0000467855 Projected Ivec Gradient: RMS= 0.00091 MAX= 0.00408 Scale Factor used = 0.005 Gradient Used 0.0007889187 0.0024946802 -0.0005026555 0.0004335803 -0.0003637101 -0.0029514874 0.0011340439 -0.0023334181 0.0015182939 0.0002459615 0.0000148046 0.0000136710 -0.0000036678 0.0046257937 0.0006747936 -0.0010445568 -0.0028064114 0.0002080574 -0.0011458528 -0.0007089571 -0.0005318210 -0.0003563015 -0.0004542018 0.0005961695 0.0002599396 0.0002067008 0.0003960479 -0.0000713955 -0.0001295823 0.0002987237 0.0007215904 -0.0001595252 0.0008779759 -0.0002771838 -0.0000279463 -0.0004636216 -0.0003162347 0.0000055294 -0.0000803947 -0.0003688417 -0.0003637565 -0.0000537526 Leave Link 1003 at Fri Nov 21 22:28:15 2008, MaxMem= 209715200 cpu: 123.4 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002145085 -0.000445957 -0.001515987 2 6 0.001747986 0.002101140 0.001249523 3 6 -0.001469756 -0.001535969 0.002125260 4 6 0.000149564 -0.000161659 0.000111357 5 6 0.002170080 -0.001197636 -0.003963552 6 6 -0.002304215 0.000876510 0.001712500 7 1 -0.000783211 0.001212519 0.000121701 8 1 -0.000807838 -0.000185224 0.000041933 9 1 0.000045707 -0.000497329 -0.000133124 10 1 -0.000285610 -0.000171857 -0.000004135 11 1 -0.000152094 -0.001100750 0.000286704 12 1 0.000081277 0.000534713 -0.000005779 13 1 -0.000142827 0.000253459 -0.000147843 14 1 -0.000394149 0.000318041 0.000121444 ------------------------------------------------------------------- Cartesian Forces: Max 0.003963552 RMS 0.001207549 Leave Link 716 at Fri Nov 21 22:28:17 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010552200 RMS 0.003004852 Search for a local minimum. Step number 16 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- 0.01199 0.01726 0.01906 0.02308 0.02888 Eigenvalues --- 0.04260 0.05978 0.06918 0.08147 0.09085 Eigenvalues --- 0.12042 0.14469 0.15392 0.16164 0.16354 Eigenvalues --- 0.16661 0.17403 0.19478 0.20682 0.22241 Eigenvalues --- 0.32443 0.35108 0.35451 0.35738 0.36074 Eigenvalues --- 0.36321 0.36492 0.36556 0.36972 0.38245 Eigenvalues --- 0.42212 0.45131 0.51469 1.41713 1.54241 Eigenvalues --- 10.476151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 75.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01011926 RMS(Int)= 0.00004316 Iteration 2 RMS(Cart)= 0.00010153 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77893 0.00021 0.00000 0.00206 0.00206 2.78099 R2 2.81819 0.00240 0.00000 0.00070 0.00070 2.81889 R3 2.03702 -0.00028 0.00000 -0.00016 -0.00016 2.03686 R4 2.72642 -0.00280 0.00000 0.00025 0.00025 2.72668 R5 2.03644 -0.00016 0.00000 -0.00041 -0.00041 2.03603 R6 2.77171 -0.00038 0.00000 0.00185 0.00185 2.77356 R7 2.03998 0.00008 0.00000 -0.00002 -0.00002 2.03995 R8 2.81931 0.00348 0.00000 0.00039 0.00039 2.81970 R9 2.03135 -0.00010 0.00000 -0.00007 -0.00007 2.03129 R10 2.05571 0.00019 0.00000 -0.00001 -0.00001 2.05570 R11 2.05295 0.00032 0.00000 0.00051 0.00051 2.05346 R12 2.04847 0.00028 0.00000 0.00059 0.00059 2.04906 R13 2.04830 0.00052 0.00000 0.00075 0.00075 2.04904 A1 2.07700 -0.00499 0.00000 -0.00138 -0.00138 2.07562 A2 2.08699 0.00222 0.00000 -0.00022 -0.00022 2.08677 A3 2.06514 0.00171 0.00000 0.00033 0.00032 2.06546 A4 1.58666 -0.00917 0.00000 0.00636 0.00635 1.59301 A5 2.06260 0.00407 0.00000 0.00342 0.00340 2.06600 A6 1.99765 0.00515 0.00000 0.00202 0.00199 1.99965 A7 2.21564 -0.01055 0.00000 0.00067 0.00066 2.21630 A8 2.05098 0.00465 0.00000 -0.00305 -0.00306 2.04792 A9 2.01596 0.00584 0.00000 0.00209 0.00208 2.01804 A10 2.07765 -0.00442 0.00000 0.00114 0.00114 2.07879 A11 2.05341 0.00252 0.00000 0.00024 0.00024 2.05364 A12 2.11894 0.00164 0.00000 -0.00129 -0.00129 2.11765 A13 1.93266 0.00025 0.00000 -0.00009 -0.00009 1.93257 A14 1.95962 -0.00038 0.00000 -0.00411 -0.00412 1.95550 A15 1.86358 -0.00023 0.00000 -0.00334 -0.00335 1.86023 A16 1.93448 0.00172 0.00000 0.00326 0.00325 1.93773 A17 1.91177 0.00079 0.00000 0.00437 0.00436 1.91613 A18 1.87967 0.00003 0.00000 0.00243 0.00241 1.88208 D1 -1.24806 0.00497 0.00000 0.01092 0.01093 -1.23714 D2 2.96568 0.00333 0.00000 0.00355 0.00354 2.96922 D3 1.54068 0.00198 0.00000 0.00697 0.00698 1.54766 D4 -0.52877 0.00034 0.00000 -0.00040 -0.00040 -0.52917 D5 -2.90438 -0.00250 0.00000 -0.00149 -0.00150 -2.90588 D6 -0.83272 -0.00091 0.00000 0.00625 0.00626 -0.82646 D7 0.58564 0.00033 0.00000 0.00252 0.00251 0.58815 D8 2.65730 0.00191 0.00000 0.01025 0.01026 2.66757 D9 0.92199 -0.00312 0.00000 -0.01871 -0.01871 0.90328 D10 -2.18066 -0.00128 0.00000 -0.00914 -0.00915 -2.18982 D11 3.04674 -0.00194 0.00000 -0.01074 -0.01073 3.03601 D12 -0.05592 -0.00010 0.00000 -0.00117 -0.00118 -0.05709 D13 -0.65009 0.00232 0.00000 0.01457 0.01458 -0.63551 D14 2.22160 0.00155 0.00000 0.01470 0.01471 2.23631 D15 2.45324 0.00050 0.00000 0.00507 0.00507 2.45830 D16 -0.95826 -0.00027 0.00000 0.00521 0.00520 -0.95306 D17 -1.66546 -0.00045 0.00000 0.00277 0.00277 -1.66270 D18 2.53647 -0.00007 0.00000 0.00979 0.00978 2.54625 D19 1.75651 0.00026 0.00000 0.00237 0.00237 1.75888 D20 -0.32474 0.00064 0.00000 0.00939 0.00938 -0.31536 Item Value Threshold Converged? Maximum Force 0.010552 0.000450 NO RMS Force 0.003005 0.000300 NO Maximum Displacement 0.023528 0.001800 NO RMS Displacement 0.010089 0.001200 NO Predicted change in Energy=-1.117407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 22:28:19 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290950 0.316164 1.000572 2 6 0 1.047862 -0.711164 2.025858 3 6 0 0.268681 0.213280 2.813405 4 6 0 -0.858945 1.032622 2.353729 5 6 0 -0.824794 1.607502 0.977224 6 6 0 0.159799 0.747479 0.129013 7 1 0 0.518679 1.318906 -0.719758 8 1 0 -0.361633 -0.122992 -0.253232 9 1 0 2.142848 0.969830 1.094212 10 1 0 1.896024 -1.132926 2.539253 11 1 0 0.562078 0.357925 3.842148 12 1 0 -1.773408 0.983890 2.916591 13 1 0 -0.442035 2.625621 0.994568 14 1 0 -1.814309 1.655739 0.530767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471634 0.000000 3 C 2.083742 1.442897 0.000000 4 C 2.639392 2.604650 1.467707 0.000000 5 C 2.478804 3.159539 2.551687 1.492119 0.000000 6 C 1.491693 2.552316 2.739194 2.463434 1.558372 7 H 2.135750 3.455377 3.710546 3.380256 2.183565 8 H 2.120357 2.743515 3.148752 2.894652 2.173280 9 H 1.077858 2.211945 2.653393 3.255931 3.037632 10 H 2.198526 1.077421 2.129713 3.509113 4.165661 11 H 2.933863 2.162833 1.079497 2.165621 3.419451 12 H 3.675224 3.409718 2.185089 1.074910 2.247199 13 H 2.887362 3.797036 3.103655 2.135129 1.087829 14 H 3.414354 4.003693 3.410275 2.150392 1.086642 6 7 8 9 10 6 C 0.000000 7 H 1.084314 0.000000 8 H 1.084308 1.752617 0.000000 9 H 2.216648 2.459729 3.046685 0.000000 10 H 3.515630 4.304615 3.730276 2.563328 0.000000 11 H 3.755123 4.662226 4.225714 3.228686 2.387380 12 H 3.400554 4.311488 3.642262 4.319528 4.253002 13 H 2.153789 2.359955 3.019659 3.071350 4.688203 14 H 2.209853 2.668352 2.426687 4.055494 5.057395 11 12 13 14 11 H 0.000000 12 H 2.589012 0.000000 13 H 3.776162 2.856922 0.000000 14 H 4.277474 2.478954 1.743249 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577512 -1.089355 0.299714 2 6 0 -1.583316 -0.265098 -0.389246 3 6 0 -0.963038 0.947369 0.087333 4 6 0 0.452308 1.318845 -0.026532 5 6 0 1.493712 0.257966 0.101659 6 6 0 0.819622 -1.109150 -0.222563 7 1 0 1.388464 -1.919912 0.218821 8 1 0 0.807922 -1.257894 -1.296557 9 1 0 -0.746647 -1.392212 1.320228 10 1 0 -2.617521 -0.379135 -0.109512 11 1 0 -1.587463 1.646137 0.623180 12 1 0 0.683526 2.281358 -0.445503 13 1 0 1.867947 0.207076 1.121821 14 1 0 2.353108 0.451124 -0.534674 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7965994 4.4315147 2.7679566 Leave Link 202 at Fri Nov 21 22:28:21 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5275157438 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 22:28:23 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.817D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 22:28:26 2008, MaxMem= 209715200 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 22:28:28 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.129201592978 Leave Link 401 at Fri Nov 21 22:28:31 2008, MaxMem= 209715200 cpu: 2.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 22:28:34 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000007 CU -0.000083 UV -0.000015 TOTAL -231.723578 ITN= 1 MaxIt= 64 E= -231.7234728413 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7235975604 DE=-1.25D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7236156588 DE=-1.81D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7236156869 DE=-2.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7236144591 DE= 1.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7236134177 DE= 1.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7236126608 DE= 7.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7236122309 DE= 4.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7236119433 DE= 2.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7236117854 DE= 1.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7236116829 DE= 1.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7236116258 DE= 5.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7236115894 DE= 3.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7236115687 DE= 2.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -231.7236115557 DE= 1.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -231.7236115481 DE= 7.55D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7240789828 ( 33) 0.8194837 ( 50)-0.3002060 ( 49)-0.2336732 ( 69)-0.2217429 ( 20)-0.1769835 ( 91) 0.1416876 ( 111) 0.1396550 ( 70)-0.1014896 ( 68)-0.0919789 ( 89) 0.0780718 ( 130) 0.0753688 ( 112) 0.0687146 ( 62)-0.0557924 ( 88) 0.0542067 ( 32) 0.0489646 ( 110) 0.0483344 ( 11) 0.0456276 ( 31) 0.0433238 ( 95)-0.0279326 ( 142) 0.0269682 ( 58) 0.0261409 ( 107)-0.0254199 ( 67)-0.0232223 ( 106)-0.0213711 ( 85)-0.0213257 ( 154) 0.0211458 ( 82) 0.0207700 ( 129) 0.0201114 ( 127) 0.0194925 ( 86)-0.0192444 ( 64)-0.0189233 ( 43) 0.0186404 ( 80) 0.0183336 ( 78)-0.0174243 ( 101) 0.0172165 ( 137)-0.0171695 ( 27)-0.0168095 ( 146) 0.0158088 ( 136)-0.0149381 ( 30)-0.0146355 ( 109)-0.0142881 ( 157)-0.0139476 ( 121)-0.0138639 ( 122) 0.0127914 ( 44) 0.0120673 ( 159) 0.0118947 ( 92) 0.0113608 ( 124) 0.0112645 ( 15)-0.0111338 ( 45) 0.0108678 ( ( 2) EIGENVALUE -231.7236115434 ( 69) 0.7797428 ( 20)-0.3319312 ( 31)-0.2273646 ( 33) 0.2273064 ( 90) 0.2149841 ( 49) 0.1743153 ( 110)-0.1455947 ( 70) 0.1344955 ( 130) 0.1112559 ( 11)-0.0906639 ( 48)-0.0899609 ( 67) 0.0694259 ( 101)-0.0532610 ( 112) 0.0529296 ( 32) 0.0527179 ( 128) 0.0416865 ( 146)-0.0407418 ( 89)-0.0391339 ( 141) 0.0389506 ( 111) 0.0378683 ( 91)-0.0341607 ( 50) 0.0328602 ( 47)-0.0302431 ( 88) 0.0281340 ( 106)-0.0269863 ( 68) 0.0267390 ( 44) 0.0245517 ( 157) 0.0205378 ( 126)-0.0194328 ( 64)-0.0192228 ( 60) 0.0163985 ( 127)-0.0163513 ( 43) 0.0162213 ( 120)-0.0161948 ( 131)-0.0157713 ( 108) 0.0156477 ( 62)-0.0137303 ( 158)-0.0133150 ( 123) 0.0130925 ( 103)-0.0129388 ( 24)-0.0127796 ( 104)-0.0124975 ( 84) 0.0120061 ( 122) 0.0115162 ( 86)-0.0114444 ( 80)-0.0114392 ( 143) 0.0110275 ( 135) 0.0103238 ( 107)-0.0100739 ( 151)-0.0100009 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197909D+01 2 -0.322145D-01 0.168645D-01 3 -0.288696D-01 -0.132611D-01 0.182463D+01 4 0.420908D-01 -0.299006D-02 0.425585D+00 0.339482D+00 5 -0.222995D-01 0.448859D-02 0.145022D+00 0.333168D+00 0.326832D+00 6 0.123695D-01 -0.588127D-02 -0.287413D-01 0.346692D+00 0.152927D+00 6 6 0.151310D+01 Density Matrix for State 1 1 2 3 4 5 1 0.197622D+01 2 0.322146D-01 0.210187D-01 3 0.288694D-01 0.132609D-01 0.178338D+01 4 -0.420908D-01 0.299005D-02 -0.425585D+00 0.971338D+00 5 0.222996D-01 -0.448874D-02 -0.145022D+00 -0.333168D+00 0.221897D+00 6 -0.123693D-01 0.588120D-02 0.287412D-01 -0.346692D+00 -0.152927D+00 6 6 0.102614D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197765D+01 2 0.258688D-07 0.189416D-01 3 -0.677121D-07 -0.897158D-07 0.180401D+01 4 0.923654D-08 -0.672921D-08 -0.365830D-07 0.655410D+00 5 0.531750D-07 -0.753360D-07 0.323553D-07 -0.522262D-07 0.274364D+00 6 0.901829D-07 -0.307037D-07 -0.533376D-07 -0.495211D-07 0.418034D-07 6 6 0.126962D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 21 22:34:54 2008, MaxMem= 209715200 cpu: 749.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 22:34:56 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 22:34:58 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0004674 Angle of DC (L=0.1031) and GD (L=0.1969) is 106.00 degs Angle of GriVec(L=0.1108) and GrOthr(L=0.1602) is 91.36 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.2163549118 -0.0601763762 -0.1004011251 0.1144347001 -0.3488532220 0.3184533972 0.4137796795 0.5430381291 -0.1439456524 -0.3341914240 -0.0820500432 0.0082626427 -0.0004556305 -0.1105297098 -0.1018434776 0.1142344562 0.1149855810 0.0198427759 -0.0108978008 -0.0131027538 -0.0036180927 -0.0031803919 -0.0046875484 0.0050075356 -0.0466001937 -0.1085900195 -0.0455113989 -0.0072746824 -0.0325897484 0.0057635369 -0.0382423222 0.0372488561 -0.0918891345 0.0147223317 0.0506306968 0.1238663798 -0.0008999703 0.0355384654 0.0075616592 0.0009261602 -0.0208623071 -0.0015490461 Unit Gradient Difference 0.1603151330 -0.6176110400 -0.1506386109 0.2278127686 0.3668363080 0.4052099531 -0.3843220894 0.1481779164 -0.0937394043 0.0249409501 -0.0629501237 -0.0002249106 0.0095349547 -0.0469317965 -0.0256366670 0.0080603681 0.0276074605 0.0370247682 0.0080081693 -0.0006511104 -0.0034976760 0.0032833455 -0.0003473519 -0.0086277818 -0.0127926426 0.0531377131 -0.0041190456 -0.0142803506 0.0048850731 -0.0677992853 -0.0173910005 0.1033713598 -0.1088370883 -0.0074759278 0.0042384291 0.0116610924 -0.0036977817 0.0130451242 0.0059932059 -0.0019958967 0.0071920384 0.0032314502 Gradient of iOther State -0.0002951297 0.0873596329 0.0283995365 -0.0402773277 -0.0171311590 -0.0827000213 0.0143093335 -0.0684189182 0.0258906792 0.0269592427 0.0147958489 -0.0006730793 -0.0024514709 0.0159061029 0.0116993576 -0.0120275522 -0.0135680366 -0.0055037544 -0.0003816019 0.0011523151 0.0006775575 0.0001182827 0.0007150462 0.0008831396 0.0058466415 0.0027282284 0.0047757768 0.0023805407 0.0021644383 0.0083667809 0.0059757729 -0.0168690205 0.0227891515 -0.0004637541 -0.0050627459 -0.0127973530 0.0003414615 -0.0049096523 -0.0017092118 -0.0000344392 0.0011379199 -0.0000985597 Gradient of iVec State. 0.0312725909 -0.0342544179 -0.0012627760 0.0045813808 0.0551027334 -0.0029099583 -0.0613676914 -0.0392411421 0.0074324135 0.0318703757 0.0024003135 -0.0007173666 -0.0005739389 0.0066647431 0.0066512307 -0.0104403817 -0.0081318399 0.0017868083 0.0011952901 0.0010241047 -0.0000111714 0.0007648077 0.0006466489 -0.0008157605 0.0033276369 0.0131915979 0.0039646938 -0.0004314092 0.0031263601 -0.0049836050 0.0025513036 0.0034858776 0.0013579945 -0.0019358422 -0.0042281551 -0.0105011624 -0.0003866702 -0.0023409314 -0.0005290871 -0.0004274520 0.0025541072 0.0005377465 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1108) and UGrDif(L=1.0000) is 54.41 degs Angle of Force (L=0.1108) and DerCp (L=1.0000) is 144.37 degs Projected Gradient of iVec State. 0.0014549997 0.0001473769 -0.0005908536 0.0001973090 0.0000391612 -0.0003611288 0.0006694674 0.0001021111 0.0005148819 0.0001705970 -0.0009290586 0.0000411306 -0.0012297286 -0.0002618106 -0.0008661822 -0.0006740171 0.0004418658 0.0011863582 -0.0003023087 -0.0001137312 -0.0001114450 0.0002667418 0.0002469617 0.0001914083 -0.0000435995 -0.0000122497 0.0001322687 -0.0001657249 -0.0001230939 -0.0000932992 0.0002291157 0.0001750538 0.0001012251 -0.0001281859 0.0000575316 -0.0000996626 -0.0002292932 0.0000179912 -0.0002346200 -0.0002153727 0.0002118906 0.0001899185 Projected Ivec Gradient: RMS= 0.00047 MAX= 0.00145 Scale Factor used = 0.001 Gradient Used 0.0016048750 -0.0004300146 -0.0007316824 0.0004102863 0.0003821087 0.0000176934 0.0003101728 0.0002406395 0.0004272469 0.0001939138 -0.0009879094 0.0000409203 -0.0012208146 -0.0003056861 -0.0008901493 -0.0006664816 0.0004676755 0.0012209719 -0.0002948220 -0.0001143399 -0.0001147149 0.0002698113 0.0002466370 0.0001833424 -0.0000555591 0.0000374276 0.0001284179 -0.0001790753 -0.0001185270 -0.0001566833 0.0002128573 0.0002716935 -0.0000005243 -0.0001351750 0.0000614940 -0.0000887609 -0.0002327502 0.0000301868 -0.0002290170 -0.0002172386 0.0002186143 0.0001929395 Leave Link 1003 at Fri Nov 21 22:36:04 2008, MaxMem= 209715200 cpu: 123.4 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001147475 -0.000332930 0.001366878 2 6 0.000450881 -0.000317181 -0.000103720 3 6 0.000078403 -0.000557148 -0.000141751 4 6 -0.000456321 -0.000005411 0.000898323 5 6 -0.000401815 0.001479236 -0.000163105 6 6 -0.000837556 -0.000622610 -0.001031769 7 1 -0.000176674 0.000284550 -0.000031155 8 1 0.000196177 -0.000342487 -0.000107050 9 1 -0.000085850 -0.000072551 -0.000091350 10 1 -0.000085122 0.000248169 0.000042810 11 1 0.000280358 -0.000167636 -0.000111461 12 1 0.000003037 0.000142235 -0.000098449 13 1 0.000006432 0.000315631 -0.000088703 14 1 -0.000119424 -0.000051867 -0.000339497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479236 RMS 0.000494088 Leave Link 716 at Fri Nov 21 22:36:06 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003796348 RMS 0.000998515 Search for a local minimum. Step number 17 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 Eigenvalues --- 0.01227 0.01827 0.01937 0.02335 0.02750 Eigenvalues --- 0.04463 0.06406 0.06942 0.08328 0.09073 Eigenvalues --- 0.12550 0.14710 0.15401 0.16220 0.16615 Eigenvalues --- 0.16733 0.17490 0.19535 0.20862 0.29520 Eigenvalues --- 0.34263 0.35257 0.35432 0.35745 0.36095 Eigenvalues --- 0.36471 0.36519 0.36565 0.37147 0.37913 Eigenvalues --- 0.40865 0.46026 0.49674 1.48165 1.75140 Eigenvalues --- 11.180621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 73.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323724 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78099 -0.00079 0.00000 0.00009 0.00009 2.78108 R2 2.81889 0.00111 0.00000 0.00250 0.00250 2.82139 R3 2.03686 -0.00012 0.00000 -0.00034 -0.00034 2.03651 R4 2.72668 0.00104 0.00000 -0.00022 -0.00022 2.72646 R5 2.03603 -0.00014 0.00000 -0.00029 -0.00029 2.03575 R6 2.77356 0.00173 0.00000 0.00225 0.00225 2.77581 R7 2.03995 -0.00005 0.00000 -0.00010 -0.00010 2.03986 R8 2.81970 0.00120 0.00000 0.00200 0.00200 2.82170 R9 2.03129 -0.00006 0.00000 -0.00006 -0.00006 2.03122 R10 2.05570 0.00030 0.00000 0.00040 0.00040 2.05610 R11 2.05346 0.00025 0.00000 0.00056 0.00056 2.05402 R12 2.04906 0.00012 0.00000 0.00032 0.00032 2.04937 R13 2.04904 0.00022 0.00000 0.00030 0.00030 2.04935 A1 2.07562 -0.00114 0.00000 -0.00099 -0.00099 2.07463 A2 2.08677 0.00049 0.00000 0.00074 0.00074 2.08751 A3 2.06546 0.00078 0.00000 0.00039 0.00039 2.06585 A4 1.59301 0.00196 0.00000 -0.00073 -0.00073 1.59228 A5 2.06600 0.00004 0.00000 0.00002 0.00002 2.06602 A6 1.99965 -0.00151 0.00000 -0.00171 -0.00171 1.99794 A7 2.21630 0.00380 0.00000 0.00259 0.00258 2.21889 A8 2.04792 -0.00221 0.00000 -0.00295 -0.00295 2.04497 A9 2.01804 -0.00159 0.00000 0.00019 0.00019 2.01823 A10 2.07879 0.00179 0.00000 -0.00005 -0.00005 2.07874 A11 2.05364 -0.00078 0.00000 0.00074 0.00074 2.05438 A12 2.11765 -0.00083 0.00000 -0.00087 -0.00087 2.11678 A13 1.93257 0.00014 0.00000 0.00221 0.00221 1.93478 A14 1.95550 0.00037 0.00000 0.00122 0.00122 1.95672 A15 1.86023 -0.00013 0.00000 0.00047 0.00047 1.86070 A16 1.93773 0.00045 0.00000 0.00137 0.00137 1.93910 A17 1.91613 -0.00054 0.00000 -0.00056 -0.00056 1.91557 A18 1.88208 0.00005 0.00000 0.00082 0.00082 1.88290 D1 -1.23714 -0.00134 0.00000 -0.00035 -0.00035 -1.23749 D2 2.96922 -0.00080 0.00000 0.00212 0.00212 2.97133 D3 1.54766 -0.00078 0.00000 0.00014 0.00014 1.54781 D4 -0.52917 -0.00024 0.00000 0.00261 0.00261 -0.52656 D5 -2.90588 0.00004 0.00000 0.00217 0.00217 -2.90370 D6 -0.82646 0.00003 0.00000 0.00369 0.00369 -0.82277 D7 0.58815 -0.00046 0.00000 0.00161 0.00161 0.58975 D8 2.66757 -0.00047 0.00000 0.00312 0.00312 2.67069 D9 0.90328 -0.00095 0.00000 -0.00414 -0.00413 0.89915 D10 -2.18982 -0.00093 0.00000 0.00025 0.00025 -2.18957 D11 3.03601 -0.00029 0.00000 -0.00505 -0.00505 3.03096 D12 -0.05709 -0.00027 0.00000 -0.00067 -0.00067 -0.05776 D13 -0.63551 -0.00092 0.00000 0.00422 0.00422 -0.63129 D14 2.23631 -0.00030 0.00000 0.00337 0.00337 2.23968 D15 2.45830 -0.00096 0.00000 -0.00018 -0.00018 2.45812 D16 -0.95306 -0.00034 0.00000 -0.00103 -0.00103 -0.95409 D17 -1.66270 0.00030 0.00000 0.00008 0.00008 -1.66261 D18 2.54625 0.00013 0.00000 -0.00279 -0.00279 2.54346 D19 1.75888 -0.00038 0.00000 0.00070 0.00070 1.75958 D20 -0.31536 -0.00054 0.00000 -0.00217 -0.00217 -0.31753 Item Value Threshold Converged? Maximum Force 0.003796 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.009700 0.001800 NO RMS Displacement 0.003236 0.001200 NO Predicted change in Energy=-1.373532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 22:36:09 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291482 0.317133 1.001615 2 6 0 1.049885 -0.712111 2.025403 3 6 0 0.267835 0.210090 2.812525 4 6 0 -0.859189 1.033010 2.353965 5 6 0 -0.824298 1.609960 0.977197 6 6 0 0.158367 0.745836 0.129058 7 1 0 0.514650 1.317672 -0.720745 8 1 0 -0.361883 -0.126465 -0.251077 9 1 0 2.141388 0.972956 1.096181 10 1 0 1.898267 -1.130698 2.540712 11 1 0 0.562174 0.352792 3.841216 12 1 0 -1.774095 0.985354 2.916136 13 1 0 -0.439528 2.627568 0.993299 14 1 0 -1.813261 1.658779 0.528861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471684 0.000000 3 C 2.082956 1.442782 0.000000 4 C 2.639454 2.607291 1.468897 0.000000 5 C 2.479622 3.162801 2.553589 1.493177 0.000000 6 C 1.493014 2.552751 2.738613 2.463351 1.559385 7 H 2.138006 3.456562 3.711017 3.379690 2.182022 8 H 2.121234 2.741976 3.145707 2.894467 2.176616 9 H 1.077677 2.212302 2.652923 3.254088 3.035659 10 H 2.198459 1.077270 2.128357 3.509996 4.167511 11 H 2.931978 2.160800 1.079446 2.166769 3.421313 12 H 3.675551 3.413159 2.186606 1.074877 2.247606 13 H 2.886966 3.799611 3.107111 2.137788 1.088041 14 H 3.415104 4.007289 3.412445 2.152404 1.086939 6 7 8 9 10 6 C 0.000000 7 H 1.084481 0.000000 8 H 1.084468 1.753405 0.000000 9 H 2.217945 2.462991 3.047982 0.000000 10 H 3.516348 4.306508 3.729725 2.563423 0.000000 11 H 3.754685 4.663125 4.222610 3.227032 2.382687 12 H 3.399939 4.309952 3.641665 4.317800 4.254981 13 H 2.155297 2.358862 3.023110 3.067482 4.688745 14 H 2.209213 2.664026 2.429381 4.053572 5.060056 11 12 13 14 11 H 0.000000 12 H 2.591150 0.000000 13 H 3.780032 2.859237 0.000000 14 H 4.280186 2.480750 1.743960 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578624 -1.087995 0.301395 2 6 0 -1.585192 -0.264947 -0.388000 3 6 0 -0.962773 0.947746 0.084851 4 6 0 0.454129 1.318818 -0.026302 5 6 0 1.495407 0.256494 0.103243 6 6 0 0.818342 -1.109341 -0.225026 7 1 0 1.388903 -1.920082 0.214585 8 1 0 0.803009 -1.257186 -1.299260 9 1 0 -0.745521 -1.388571 1.322761 10 1 0 -2.618578 -0.375999 -0.104646 11 1 0 -1.587890 1.646291 0.620078 12 1 0 0.687430 2.280954 -0.444902 13 1 0 1.869238 0.202917 1.123641 14 1 0 2.355668 0.447023 -0.533222 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7987900 4.4245625 2.7663870 Leave Link 202 at Fri Nov 21 22:36:11 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4602634170 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 22:36:13 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.830D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 22:36:16 2008, MaxMem= 209715200 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 22:36:18 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Nov 21 22:36:20 2008, MaxMem= 209715200 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 22:36:23 2008, MaxMem= 209715200 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000002 CU -0.000006 UV -0.000002 TOTAL -231.723650 ITN= 1 MaxIt= 64 E= -231.7236399694 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7236691216 DE=-2.92D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7236725016 DE=-3.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7236753116 DE=-2.81D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7236768967 DE=-1.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7236777139 DE=-8.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7236782534 DE=-5.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7236785211 DE=-2.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7236786932 DE=-1.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7236787815 DE=-8.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7236788363 DE=-5.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7236788654 DE=-2.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7236788831 DE=-1.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7236788929 DE=-9.74D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7238441257 ( 33) 0.8298522 ( 50)-0.2978605 ( 49)-0.2241397 ( 20)-0.1933152 ( 69)-0.1833973 ( 111) 0.1413917 ( 91) 0.1396819 ( 70)-0.0949481 ( 68)-0.0906496 ( 130) 0.0808787 ( 89) 0.0758933 ( 112) 0.0713871 ( 62)-0.0564102 ( 88) 0.0555561 ( 32) 0.0515908 ( 110) 0.0413113 ( 11) 0.0406364 ( 31) 0.0322634 ( 95)-0.0283744 ( 142) 0.0272556 ( 107)-0.0259088 ( 58) 0.0256734 ( 106)-0.0226997 ( 85)-0.0215121 ( 154) 0.0213687 ( 90) 0.0208700 ( 82) 0.0205182 ( 129) 0.0200992 ( 64)-0.0198283 ( 86)-0.0197903 ( 67)-0.0197647 ( 43) 0.0194576 ( 127) 0.0187381 ( 80) 0.0177029 ( 78)-0.0171873 ( 137)-0.0167932 ( 27)-0.0166924 ( 136)-0.0151691 ( 30)-0.0149656 ( 101) 0.0145906 ( 109)-0.0140075 ( 121)-0.0137928 ( 146) 0.0137568 ( 122) 0.0134447 ( 44) 0.0132741 ( 157)-0.0129144 ( 159) 0.0120574 ( 92) 0.0114582 ( 15)-0.0113299 ( 124) 0.0112723 ( ( 2) EIGENVALUE -231.7236788987 ( 69) 0.7903895 ( 20)-0.3216063 ( 31)-0.2295895 ( 90) 0.2136045 ( 33) 0.1871002 ( 49) 0.1856278 ( 110)-0.1478523 ( 70) 0.1395014 ( 130) 0.1068883 ( 11)-0.0919567 ( 48)-0.0892642 ( 67) 0.0702864 ( 101)-0.0540744 ( 32) 0.0500854 ( 112) 0.0494487 ( 50) 0.0469790 ( 89)-0.0428925 ( 128) 0.0419826 ( 146)-0.0413706 ( 91)-0.0406516 ( 141) 0.0387673 ( 68) 0.0315295 ( 111) 0.0309532 ( 47)-0.0305141 ( 106)-0.0259528 ( 88) 0.0254351 ( 44) 0.0238405 ( 157) 0.0211916 ( 126)-0.0190360 ( 64)-0.0183475 ( 127)-0.0172852 ( 60) 0.0165098 ( 120)-0.0161583 ( 131)-0.0159488 ( 108) 0.0158474 ( 43) 0.0152891 ( 158)-0.0134114 ( 103)-0.0133513 ( 24)-0.0129464 ( 123) 0.0126204 ( 80)-0.0123243 ( 104)-0.0122366 ( 84) 0.0116113 ( 62)-0.0109936 ( 122) 0.0108755 ( 143) 0.0107103 ( 135) 0.0105563 ( 86)-0.0104572 ( 151)-0.0095044 ( 16) 0.0093310 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197929D+01 2 -0.283783D-01 0.166614D-01 3 -0.288056D-01 -0.117362D-01 0.182353D+01 4 0.424483D-01 -0.209146D-02 0.434985D+00 0.319548D+00 5 -0.182347D-01 0.500712D-02 0.128911D+00 0.320619D+00 0.326434D+00 6 0.141067D-01 -0.539776D-02 -0.529072D-02 0.274329D+00 0.207372D+00 6 6 0.153454D+01 Density Matrix for State 1 1 2 3 4 5 1 0.197597D+01 2 0.283783D-01 0.212350D-01 3 0.288056D-01 0.117363D-01 0.178522D+01 4 -0.424477D-01 0.209154D-02 -0.434985D+00 0.989751D+00 5 0.182349D-01 -0.500726D-02 -0.128911D+00 -0.320619D+00 0.221404D+00 6 -0.141065D-01 0.539767D-02 0.529068D-02 -0.274329D+00 -0.207371D+00 6 6 0.100642D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197763D+01 2 -0.139584D-07 0.189482D-01 3 -0.244248D-07 0.374399D-07 0.180438D+01 4 0.270129D-06 0.389953D-07 -0.136829D-06 0.654650D+00 5 0.843145D-07 -0.746135D-07 -0.277151D-07 -0.729174D-07 0.273919D+00 6 0.877474D-07 -0.436471D-07 -0.222093D-07 0.177196D-06 0.791364D-07 6 6 0.127048D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 21 22:42:37 2008, MaxMem= 209715200 cpu: 738.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 22:42:39 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 22:42:41 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0001652 Angle of DC (L=0.1004) and GD (L=0.2028) is 106.28 degs Angle of GriVec(L=0.1205) and GrOthr(L=0.1575) is 92.73 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.2005025491 -0.1190885331 -0.1143269361 0.1361993501 -0.3113951544 0.3571515622 0.3748035040 0.5546361916 -0.1537208969 -0.3290858025 -0.0874100039 0.0085523468 0.0002329220 -0.1140216321 -0.1041926189 0.1146337234 0.1167938712 0.0232849248 -0.0102216916 -0.0132540966 -0.0038709642 -0.0027418189 -0.0045798735 0.0040939622 -0.0477577246 -0.1033067383 -0.0453883673 -0.0087455340 -0.0322277899 -0.0006167065 -0.0397315729 0.0469070707 -0.1019565313 0.0135029817 0.0505847369 0.1239140342 -0.0011876116 0.0365143125 0.0082944160 0.0006018239 -0.0201523612 -0.0012182250 Unit Gradient Difference 0.1796358552 -0.6093724289 -0.1387060223 0.2163823656 0.3988567543 0.3715401759 -0.4230641507 0.0955303548 -0.0799208711 0.0576292857 -0.0541187238 -0.0007635025 0.0094885848 -0.0359282490 -0.0158794858 -0.0026295341 0.0163652251 0.0352450765 0.0090266538 0.0005348847 -0.0032155785 0.0035841412 0.0001178039 -0.0090400396 -0.0082690117 0.0630219294 0.0000423686 -0.0137242826 0.0078402447 -0.0680846850 -0.0135307582 0.0991258630 -0.0993949135 -0.0088391159 -0.0006482561 -0.0003963034 -0.0036020183 0.0094337980 0.0052259345 -0.0020880148 0.0092407998 0.0033478461 Gradient of iOther State -0.0033847785 0.0884981836 0.0281092669 -0.0402612967 -0.0214798467 -0.0805410760 0.0187481287 -0.0637621348 0.0246468370 0.0236309379 0.0146522568 -0.0006722645 -0.0017601603 0.0151401988 0.0116553777 -0.0106573086 -0.0127128229 -0.0064262378 -0.0001561142 0.0012198673 0.0007926840 -0.0001200882 0.0004029968 0.0007753100 0.0054300518 0.0016000995 0.0042255204 0.0025029955 0.0019506359 0.0086675157 0.0054644112 -0.0169350362 0.0221330477 -0.0001449806 -0.0046131457 -0.0115792683 0.0005529259 -0.0046112518 -0.0014679504 0.0001552760 0.0006499993 -0.0003187625 Gradient of iVec State. 0.0330510608 -0.0351018399 -0.0000247063 0.0036278985 0.0594209323 -0.0051809640 -0.0670626768 -0.0443855540 0.0084363538 0.0353199818 0.0036752661 -0.0008271270 0.0001644252 0.0078528123 0.0084345151 -0.0111906614 -0.0093934371 0.0007225797 0.0016747770 0.0013283589 0.0001404629 0.0006068891 0.0004268911 -0.0010582963 0.0037528344 0.0143829423 0.0042341141 -0.0002807236 0.0035408858 -0.0051422142 0.0027199450 0.0031708275 0.0019726121 -0.0019378332 -0.0047446326 -0.0116596511 -0.0001776775 -0.0026977788 -0.0004079654 -0.0002682396 0.0025243260 0.0003602866 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1205) and UGrDif(L=1.0000) is 50.87 degs Angle of Force (L=0.1205) and DerCp (L=1.0000) is 140.86 degs Projected Gradient of iVec State. 0.0006455644 0.0001159403 -0.0001613508 -0.0000990809 -0.0000245839 -0.0000557527 0.0001512378 0.0001933844 0.0001460467 0.0001750362 -0.0003791181 0.0000303842 -0.0005355167 -0.0000727091 -0.0000971665 -0.0002751674 0.0002792117 0.0002183706 0.0000327160 0.0000487365 0.0000232024 0.0000779806 -0.0000101769 0.0000119880 -0.0000824087 -0.0000672784 -0.0000118260 -0.0000543327 -0.0000679747 -0.0000212488 0.0000351690 0.0000158609 0.0000022463 -0.0000033151 0.0000331274 -0.0000465345 -0.0000147161 -0.0000021187 -0.0000301292 -0.0000531663 -0.0000623013 -0.0000082297 Projected Ivec Gradient: RMS= 0.00017 MAX= 0.00065 Scale Factor used = 0.000 Gradient Used 0.0007049258 -0.0000854292 -0.0002071868 -0.0000275765 0.0001072198 0.0000670242 0.0000114346 0.0002249528 0.0001196365 0.0001940801 -0.0003970018 0.0000301319 -0.0005323812 -0.0000845817 -0.0001024139 -0.0002760363 0.0002846196 0.0002300175 0.0000356989 0.0000489133 0.0000221397 0.0000791649 -0.0000101380 0.0000090007 -0.0000851413 -0.0000464526 -0.0000118120 -0.0000588679 -0.0000653839 -0.0000437476 0.0000306977 0.0000486174 -0.0000305991 -0.0000062360 0.0000329132 -0.0000466655 -0.0000159064 0.0000009987 -0.0000284023 -0.0000538563 -0.0000592476 -0.0000071234 Leave Link 1003 at Fri Nov 21 22:43:46 2008, MaxMem= 209715200 cpu: 121.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496952 -0.000251313 0.000486852 2 6 0.000004804 -0.000051371 -0.000118688 3 6 0.000063953 -0.000133214 -0.000207874 4 6 -0.000120641 -0.000083412 0.000417940 5 6 -0.000310836 0.000414218 -0.000181318 6 6 -0.000139635 -0.000054606 -0.000433166 7 1 0.000036206 -0.000046002 -0.000027019 8 1 0.000037129 -0.000053426 0.000047096 9 1 -0.000070632 0.000067434 -0.000003194 10 1 -0.000047082 0.000079318 0.000033857 11 1 0.000063051 -0.000001618 -0.000016255 12 1 0.000041118 0.000035564 -0.000018558 13 1 0.000007108 0.000031720 -0.000002001 14 1 -0.000061494 0.000046707 0.000022327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496952 RMS 0.000181343 Leave Link 716 at Fri Nov 21 22:43:47 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001779954 RMS 0.000439901 Search for a local minimum. Step number 18 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 Eigenvalues --- 0.01222 0.01793 0.01876 0.02300 0.02649 Eigenvalues --- 0.04440 0.06392 0.06843 0.08176 0.09197 Eigenvalues --- 0.12929 0.14604 0.15433 0.16354 0.16632 Eigenvalues --- 0.16774 0.17489 0.19416 0.20806 0.27762 Eigenvalues --- 0.33006 0.35176 0.35452 0.35716 0.36039 Eigenvalues --- 0.36384 0.36486 0.36556 0.36927 0.37931 Eigenvalues --- 0.42146 0.45892 0.48732 1.51140 1.73411 Eigenvalues --- 10.588941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 80.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178187 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78108 -0.00022 0.00000 -0.00001 -0.00001 2.78107 R2 2.82139 0.00025 0.00000 0.00161 0.00161 2.82300 R3 2.03651 -0.00001 0.00000 -0.00012 -0.00012 2.03639 R4 2.72646 0.00038 0.00000 -0.00062 -0.00062 2.72584 R5 2.03575 -0.00005 0.00000 -0.00021 -0.00021 2.03553 R6 2.77581 0.00052 0.00000 0.00080 0.00080 2.77661 R7 2.03986 0.00000 0.00000 0.00004 0.00004 2.03990 R8 2.82170 0.00033 0.00000 0.00138 0.00138 2.82308 R9 2.03122 -0.00005 0.00000 -0.00018 -0.00018 2.03104 R10 2.05610 0.00003 0.00000 0.00009 0.00009 2.05619 R11 2.05402 0.00005 0.00000 0.00017 0.00017 2.05419 R12 2.04937 0.00001 0.00000 0.00008 0.00008 2.04946 R13 2.04935 0.00001 0.00000 0.00006 0.00006 2.04941 A1 2.07463 0.00006 0.00000 -0.00096 -0.00096 2.07367 A2 2.08751 0.00003 0.00000 0.00066 0.00066 2.08816 A3 2.06585 -0.00001 0.00000 -0.00007 -0.00007 2.06578 A4 1.59228 0.00127 0.00000 -0.00025 -0.00025 1.59203 A5 2.06602 -0.00040 0.00000 0.00029 0.00029 2.06631 A6 1.99794 -0.00071 0.00000 -0.00103 -0.00103 1.99690 A7 2.21889 0.00178 0.00000 0.00094 0.00094 2.21983 A8 2.04497 -0.00094 0.00000 -0.00078 -0.00078 2.04420 A9 2.01823 -0.00084 0.00000 -0.00021 -0.00021 2.01802 A10 2.07874 0.00102 0.00000 0.00022 0.00022 2.07896 A11 2.05438 -0.00048 0.00000 0.00014 0.00014 2.05453 A12 2.11678 -0.00048 0.00000 -0.00022 -0.00022 2.11656 A13 1.93478 0.00000 0.00000 0.00024 0.00024 1.93501 A14 1.95672 -0.00006 0.00000 -0.00029 -0.00029 1.95643 A15 1.86070 -0.00001 0.00000 -0.00006 -0.00006 1.86064 A16 1.93910 -0.00004 0.00000 -0.00012 -0.00012 1.93898 A17 1.91557 -0.00014 0.00000 -0.00085 -0.00085 1.91472 A18 1.88290 0.00004 0.00000 0.00027 0.00027 1.88316 D1 -1.23749 -0.00049 0.00000 -0.00113 -0.00113 -1.23862 D2 2.97133 -0.00032 0.00000 0.00015 0.00015 2.97149 D3 1.54781 -0.00024 0.00000 -0.00232 -0.00232 1.54548 D4 -0.52656 -0.00007 0.00000 -0.00103 -0.00103 -0.52759 D5 -2.90370 0.00019 0.00000 0.00254 0.00254 -2.90116 D6 -0.82277 0.00012 0.00000 0.00225 0.00225 -0.82052 D7 0.58975 -0.00006 0.00000 0.00356 0.00356 0.59332 D8 2.67069 -0.00013 0.00000 0.00327 0.00327 2.67396 D9 0.89915 0.00016 0.00000 -0.00101 -0.00101 0.89814 D10 -2.18957 0.00000 0.00000 0.00010 0.00010 -2.18947 D11 3.03096 0.00018 0.00000 -0.00114 -0.00114 3.02982 D12 -0.05776 0.00002 0.00000 -0.00004 -0.00004 -0.05779 D13 -0.63129 -0.00026 0.00000 0.00239 0.00239 -0.62890 D14 2.23968 -0.00007 0.00000 0.00294 0.00294 2.24262 D15 2.45812 -0.00010 0.00000 0.00128 0.00128 2.45940 D16 -0.95409 0.00008 0.00000 0.00183 0.00183 -0.95226 D17 -1.66261 0.00010 0.00000 -0.00040 -0.00040 -1.66301 D18 2.54346 0.00015 0.00000 -0.00030 -0.00030 2.54316 D19 1.75958 -0.00010 0.00000 -0.00103 -0.00103 1.75855 D20 -0.31753 -0.00005 0.00000 -0.00093 -0.00093 -0.31846 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.005142 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-2.259519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 22:43:49 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292114 0.317893 1.002057 2 6 0 1.050367 -0.712477 2.024669 3 6 0 0.267700 0.208653 2.811834 4 6 0 -0.858991 1.033222 2.354058 5 6 0 -0.824690 1.610697 0.976701 6 6 0 0.158161 0.745257 0.128471 7 1 0 0.514339 1.316089 -0.722107 8 1 0 -0.361039 -0.128321 -0.250262 9 1 0 2.140235 0.975677 1.098297 10 1 0 1.898261 -1.130486 2.541013 11 1 0 0.562014 0.350157 3.840719 12 1 0 -1.773356 0.987113 2.917054 13 1 0 -0.439142 2.628068 0.992453 14 1 0 -1.814178 1.660332 0.529390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471679 0.000000 3 C 2.082462 1.442455 0.000000 4 C 2.639480 2.607989 1.469321 0.000000 5 C 2.480493 3.164050 2.554752 1.493910 0.000000 6 C 1.493868 2.552760 2.738682 2.463891 1.560281 7 H 2.138708 3.456470 3.711601 3.380657 2.183058 8 H 2.121397 2.740185 3.144089 2.894757 2.178208 9 H 1.077614 2.212655 2.651589 3.252016 3.034604 10 H 2.198546 1.077158 2.127291 3.509846 4.168408 11 H 2.931226 2.160027 1.079467 2.167024 3.422647 12 H 3.675891 3.414435 2.187003 1.074781 2.248064 13 H 2.886909 3.800440 3.108591 2.138638 1.088090 14 H 3.416812 4.008952 3.413376 2.152919 1.087031 6 7 8 9 10 6 C 0.000000 7 H 1.084526 0.000000 8 H 1.084502 1.753638 0.000000 9 H 2.218620 2.464405 3.048572 0.000000 10 H 3.516635 4.306847 3.728269 2.564353 0.000000 11 H 3.754995 4.664191 4.221030 3.225358 2.380566 12 H 3.400801 4.311063 3.642900 4.315577 4.255162 13 H 2.155971 2.360113 3.024586 3.065092 4.689160 14 H 2.210931 2.665847 2.432848 4.053368 5.061373 11 12 13 14 11 H 0.000000 12 H 2.590912 0.000000 13 H 3.782037 2.859536 0.000000 14 H 4.281092 2.481094 1.744036 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579194 -1.087407 0.302651 2 6 0 -1.585545 -0.264976 -0.387787 3 6 0 -0.962821 0.947677 0.083765 4 6 0 0.454599 1.318858 -0.026005 5 6 0 1.496445 0.256022 0.103240 6 6 0 0.817884 -1.109896 -0.225846 7 1 0 1.388059 -1.921599 0.212599 8 1 0 0.800130 -1.257346 -1.300131 9 1 0 -0.744603 -1.385278 1.324983 10 1 0 -2.618810 -0.374401 -0.103785 11 1 0 -1.588347 1.646475 0.618225 12 1 0 0.688392 2.281498 -0.442919 13 1 0 1.870034 0.201528 1.123731 14 1 0 2.356930 0.447451 -0.532807 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7983179 4.4217429 2.7655462 Leave Link 202 at Fri Nov 21 22:43:51 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4228352894 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 22:43:54 2008, MaxMem= 209715200 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.836D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 22:43:56 2008, MaxMem= 209715200 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 22:43:58 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Nov 21 22:44:00 2008, MaxMem= 209715200 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 22:44:03 2008, MaxMem= 209715200 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000001 CU -0.000002 UV -0.000001 TOTAL -231.723656 ITN= 1 MaxIt= 64 E= -231.7236532524 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7236569334 DE=-3.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7236543781 DE= 2.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7236544049 DE=-2.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7236543820 DE= 2.29D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7236544728 DE=-9.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7236545527 DE=-7.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7236545984 DE=-4.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7236546299 DE=-3.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7236546452 DE=-1.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7236546545 DE=-9.33D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7237694324 ( 33) 0.8470563 ( 20)-0.2830291 ( 50)-0.2688170 ( 49)-0.1557378 ( 111) 0.1439233 ( 91) 0.1200441 ( 130) 0.1098679 ( 90) 0.0859584 ( 112) 0.0830432 ( 68)-0.0764758 ( 69) 0.0711964 ( 32) 0.0644716 ( 88) 0.0606722 ( 89) 0.0589837 ( 62)-0.0570156 ( 70)-0.0473758 ( 31)-0.0403912 ( 48)-0.0367705 ( 106)-0.0296982 ( 95)-0.0294847 ( 107)-0.0273475 ( 142) 0.0265892 ( 64)-0.0245452 ( 43) 0.0232318 ( 86)-0.0220689 ( 58) 0.0217126 ( 85)-0.0213943 ( 154) 0.0207931 ( 44) 0.0199677 ( 129) 0.0189913 ( 141) 0.0180932 ( 82) 0.0179800 ( 30)-0.0162817 ( 126)-0.0162214 ( 122) 0.0161794 ( 136)-0.0156630 ( 78)-0.0149689 ( 27)-0.0147598 ( 123) 0.0139586 ( 137)-0.0133529 ( 80) 0.0130208 ( 121)-0.0125786 ( 127) 0.0124570 ( 159) 0.0122002 ( 113) 0.0120987 ( 151)-0.0119435 ( 15)-0.0117833 ( 109)-0.0117575 ( 92) 0.0115848 ( 63) 0.0113502 ( ( 2) EIGENVALUE -231.7236546587 ( 69) 0.8084787 ( 20)-0.2460120 ( 49) 0.2454443 ( 31)-0.2279666 ( 90) 0.1968294 ( 70) 0.1617170 ( 110)-0.1532968 ( 50) 0.1370466 ( 11)-0.1002266 ( 91)-0.0818912 ( 48)-0.0818566 ( 33)-0.0797577 ( 130) 0.0766116 ( 67) 0.0728728 ( 89)-0.0641929 ( 68) 0.0579720 ( 101)-0.0559138 ( 146)-0.0436454 ( 128) 0.0408901 ( 141) 0.0349400 ( 32) 0.0316202 ( 47)-0.0302384 ( 112) 0.0249533 ( 157) 0.0241513 ( 127)-0.0222339 ( 44) 0.0185564 ( 106)-0.0176560 ( 80)-0.0171596 ( 58)-0.0161522 ( 131)-0.0161338 ( 60) 0.0160927 ( 108) 0.0158051 ( 120)-0.0152870 ( 103)-0.0150112 ( 126)-0.0147841 ( 111)-0.0144908 ( 137) 0.0131929 ( 24)-0.0130208 ( 158)-0.0129858 ( 135) 0.0113937 ( 64)-0.0113390 ( 82)-0.0110627 ( 104)-0.0099046 ( 119) 0.0096700 ( 78) 0.0094077 ( 109) 0.0092893 ( 123) 0.0087303 ( 45)-0.0086319 ( 27) 0.0085868 ( 84) 0.0085531 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.198031D+01 2 0.141443D-02 0.159011D-01 3 -0.218934D-01 0.232184D-03 0.180912D+01 4 0.333387D-01 0.380174D-02 0.399387D+00 0.282756D+00 5 0.974621D-02 0.716781D-02 0.264085D-02 0.181143D+00 0.316331D+00 6 0.224752D-01 -0.157210D-02 0.137724D+00 -0.232468D+00 0.484096D+00 6 6 0.159558D+01 Density Matrix for State 1 1 2 3 4 5 1 0.197495D+01 2 -0.141463D-02 0.219675D-01 3 0.218931D-01 -0.232174D-03 0.179979D+01 4 -0.333367D-01 -0.380191D-02 -0.399388D+00 0.102672D+01 5 -0.974564D-02 -0.716813D-02 -0.264043D-02 -0.181143D+00 0.230510D+00 6 -0.224744D-01 0.157136D-02 -0.137723D+00 0.232469D+00 -0.484096D+00 6 6 0.946068D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197763D+01 2 -0.104721D-06 0.189343D-01 3 -0.169242D-06 0.515697D-08 0.180445D+01 4 0.972291D-06 -0.858703D-07 -0.499726D-06 0.654735D+00 5 0.287305D-06 -0.162946D-06 0.210907D-06 0.185337D-06 0.273421D+00 6 0.404083D-06 -0.373588D-06 0.519561D-06 0.663567D-06 0.275847D-06 6 6 0.127083D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 21 22:50:09 2008, MaxMem= 209715200 cpu: 720.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 22:50:11 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 22:50:13 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0001148 Angle of DC (L=0.0862) and GD (L=0.2275) is 94.48 degs Angle of GriVec(L=0.1675) and GrOthr(L=0.1293) is 99.31 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling -0.0838105108 -0.4080896865 -0.1674571340 0.2255283472 -0.0703570300 0.4944188773 0.1143361652 0.5287654074 -0.1733843319 -0.2565816016 -0.1026962138 0.0071167689 0.0049070456 -0.1163499180 -0.0982677108 0.0979003312 0.1091331605 0.0375825768 -0.0044129867 -0.0112214788 -0.0049785348 -0.0004829557 -0.0038475447 -0.0010098821 -0.0455532556 -0.0578089567 -0.0390773258 -0.0145086714 -0.0241459086 -0.0345166355 -0.0410626844 0.0899286859 -0.1378676455 0.0071178288 0.0432504572 0.1069859503 -0.0028599758 0.0362721609 0.0098605163 -0.0005170759 -0.0128331346 0.0005945107 Unit Gradient Difference 0.2552715134 -0.4687789777 -0.0626158238 0.1199689970 0.5008716957 0.1431923532 -0.5540582705 -0.1938380996 0.0075569995 0.2141841784 -0.0032827028 -0.0047568734 0.0080572101 0.0256492938 0.0380528432 -0.0593654635 -0.0442933676 0.0190630011 0.0130092038 0.0071077703 -0.0008855436 0.0044135565 0.0023835035 -0.0098370667 0.0168629026 0.1063098121 0.0224797301 -0.0075133566 0.0228534034 -0.0587007093 0.0081028313 0.0626003784 -0.0354201764 -0.0142901971 -0.0256131700 -0.0620001682 -0.0025411813 -0.0100552302 0.0003464492 -0.0021019240 0.0180856907 0.0035249851 Gradient of iOther State -0.0147545552 0.0800369353 0.0214179321 -0.0319229537 -0.0379421335 -0.0591472514 0.0384378485 -0.0323248236 0.0156207986 0.0051123520 0.0099815655 -0.0002644778 -0.0011736830 0.0086048358 0.0058432575 -0.0038782283 -0.0062892028 -0.0053034977 -0.0007209904 0.0004125819 0.0005734660 -0.0003712523 0.0000630741 0.0009311746 0.0027094266 -0.0040803815 0.0016112253 0.0020603411 0.0002366783 0.0084592436 0.0031038525 -0.0140253067 0.0160795389 0.0006055570 -0.0017984092 -0.0045240609 0.0005209441 -0.0025119262 -0.0009333348 0.0002713410 -0.0003634872 -0.0003640141 Gradient of iVec State. 0.0433299518 -0.0266290827 0.0071703210 -0.0046251955 0.0760262649 -0.0265652482 -0.0876326287 -0.0764307652 0.0173403191 0.0538478425 0.0092346190 -0.0013468573 0.0006596554 0.0144410788 0.0145018055 -0.0173862521 -0.0163677204 -0.0009659004 0.0022391252 0.0020298847 0.0003719694 0.0006330088 0.0006054167 -0.0013071526 0.0065464132 0.0201093644 0.0067262654 0.0003507511 0.0054367441 -0.0048975220 0.0049475716 0.0002187900 0.0080200282 -0.0026460359 -0.0076264326 -0.0186315857 -0.0000572766 -0.0047998944 -0.0008545037 -0.0002069310 0.0037517327 0.0004380614 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1675) and UGrDif(L=1.0000) is 34.12 degs Angle of Force (L=0.1675) and DerCp (L=1.0000) is 124.12 degs Projected Gradient of iVec State. 0.0000685814 0.0000324725 0.0001234284 -0.0000754258 -0.0000205737 0.0000193297 -0.0000816621 0.0001042219 0.0000082594 0.0000558649 0.0000444138 -0.0000189711 0.0000035094 -0.0000425091 -0.0000030665 0.0000388119 0.0000228042 -0.0000789348 0.0000211101 -0.0000094380 0.0000271498 -0.0000242286 -0.0000863870 -0.0000382299 -0.0000697885 -0.0000584646 -0.0000604066 0.0000297075 0.0000006375 -0.0000013183 -0.0000324109 -0.0000137066 -0.0000180933 0.0000036118 -0.0000134093 0.0000120715 0.0000264116 0.0000008314 0.0000235731 0.0000359072 0.0000391071 0.0000052084 Projected Ivec Gradient: RMS= 0.00005 MAX= 0.00012 Scale Factor used = 0.000 Gradient Used 0.0001271783 -0.0000751344 0.0001090551 -0.0000478872 0.0000944000 0.0000521991 -0.0002088446 0.0000597269 0.0000099941 0.0001050303 0.0000436603 -0.0000200630 0.0000053589 -0.0000366214 0.0000056685 0.0000251847 0.0000126368 -0.0000745590 0.0000240963 -0.0000078065 0.0000269466 -0.0000232155 -0.0000858399 -0.0000404879 -0.0000659177 -0.0000340615 -0.0000552464 0.0000279829 0.0000058834 -0.0000147929 -0.0000305509 0.0000006632 -0.0000262239 0.0000003315 -0.0000192887 -0.0000021605 0.0000258283 -0.0000014768 0.0000236526 0.0000354247 0.0000432586 0.0000060176 Leave Link 1003 at Fri Nov 21 22:51:18 2008, MaxMem= 209715200 cpu: 121.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026951 -0.000151454 0.000100239 2 6 -0.000006209 -0.000025584 -0.000115049 3 6 -0.000098852 0.000109796 -0.000159551 4 6 0.000099268 -0.000054091 0.000023667 5 6 -0.000020354 -0.000002387 0.000031337 6 6 0.000064740 0.000041353 0.000021253 7 1 -0.000005110 -0.000034548 0.000012167 8 1 -0.000038727 0.000058158 0.000068298 9 1 -0.000027362 0.000088051 0.000007474 10 1 0.000028632 -0.000006180 0.000013361 11 1 -0.000003180 0.000038916 -0.000009845 12 1 -0.000009297 0.000004280 0.000016495 13 1 0.000001335 -0.000033929 0.000008704 14 1 0.000042068 -0.000032382 -0.000018549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159551 RMS 0.000058334 Leave Link 716 at Fri Nov 21 22:51:19 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000350697 RMS 0.000083876 Search for a local minimum. Step number 19 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.01105 0.01674 0.01862 0.02231 0.02623 Eigenvalues --- 0.04430 0.06391 0.06742 0.08194 0.09343 Eigenvalues --- 0.12927 0.14517 0.15406 0.16310 0.16650 Eigenvalues --- 0.16757 0.18447 0.19294 0.20616 0.30562 Eigenvalues --- 0.32378 0.35191 0.35483 0.35784 0.36109 Eigenvalues --- 0.36431 0.36487 0.36573 0.37232 0.38412 Eigenvalues --- 0.42338 0.44835 0.49255 1.48523 1.66397 Eigenvalues --- 11.182781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 75.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087186 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78107 -0.00015 0.00000 -0.00041 -0.00041 2.78066 R2 2.82300 -0.00006 0.00000 -0.00004 -0.00004 2.82296 R3 2.03639 0.00003 0.00000 0.00009 0.00009 2.03648 R4 2.72584 -0.00005 0.00000 0.00014 0.00014 2.72598 R5 2.03553 0.00003 0.00000 0.00003 0.00003 2.03556 R6 2.77661 -0.00017 0.00000 -0.00035 -0.00035 2.77626 R7 2.03990 -0.00001 0.00000 -0.00001 -0.00001 2.03989 R8 2.82308 -0.00005 0.00000 -0.00006 -0.00006 2.82302 R9 2.03104 0.00002 0.00000 0.00002 0.00002 2.03106 R10 2.05619 -0.00003 0.00000 -0.00003 -0.00003 2.05616 R11 2.05419 -0.00003 0.00000 -0.00006 -0.00006 2.05413 R12 2.04946 -0.00003 0.00000 -0.00005 -0.00005 2.04941 R13 2.04941 -0.00005 0.00000 -0.00009 -0.00009 2.04932 A1 2.07367 -0.00002 0.00000 -0.00032 -0.00032 2.07335 A2 2.08816 0.00007 0.00000 0.00037 0.00037 2.08853 A3 2.06578 -0.00008 0.00000 -0.00054 -0.00054 2.06524 A4 1.59203 -0.00035 0.00000 -0.00011 -0.00011 1.59192 A5 2.06631 0.00005 0.00000 0.00008 0.00008 2.06639 A6 1.99690 0.00017 0.00000 -0.00004 -0.00004 1.99686 A7 2.21983 -0.00015 0.00000 0.00048 0.00048 2.22031 A8 2.04420 0.00010 0.00000 -0.00029 -0.00029 2.04390 A9 2.01802 0.00005 0.00000 -0.00023 -0.00023 2.01779 A10 2.07896 -0.00013 0.00000 -0.00018 -0.00018 2.07878 A11 2.05453 0.00005 0.00000 0.00015 0.00015 2.05468 A12 2.11656 0.00006 0.00000 0.00012 0.00012 2.11668 A13 1.93501 -0.00001 0.00000 0.00013 0.00013 1.93515 A14 1.95643 0.00005 0.00000 0.00042 0.00042 1.95684 A15 1.86064 0.00001 0.00000 0.00032 0.00032 1.86096 A16 1.93898 0.00000 0.00000 0.00023 0.00023 1.93921 A17 1.91472 0.00006 0.00000 0.00026 0.00026 1.91497 A18 1.88316 0.00001 0.00000 0.00031 0.00031 1.88348 D1 -1.23862 0.00012 0.00000 0.00018 0.00018 -1.23844 D2 2.97149 0.00012 0.00000 0.00027 0.00027 2.97176 D3 1.54548 0.00002 0.00000 -0.00144 -0.00144 1.54404 D4 -0.52759 0.00002 0.00000 -0.00135 -0.00135 -0.52894 D5 -2.90116 -0.00001 0.00000 0.00085 0.00085 -2.90030 D6 -0.82052 0.00004 0.00000 0.00155 0.00155 -0.81897 D7 0.59332 0.00006 0.00000 0.00227 0.00227 0.59558 D8 2.67396 0.00011 0.00000 0.00296 0.00296 2.67692 D9 0.89814 0.00007 0.00000 -0.00044 -0.00044 0.89770 D10 -2.18947 0.00008 0.00000 0.00060 0.00060 -2.18887 D11 3.02982 -0.00001 0.00000 -0.00042 -0.00042 3.02940 D12 -0.05779 0.00000 0.00000 0.00063 0.00063 -0.05717 D13 -0.62890 0.00004 0.00000 0.00030 0.00030 -0.62861 D14 2.24262 0.00001 0.00000 0.00068 0.00068 2.24330 D15 2.45940 0.00003 0.00000 -0.00074 -0.00074 2.45866 D16 -0.95226 0.00000 0.00000 -0.00035 -0.00035 -0.95261 D17 -1.66301 -0.00001 0.00000 0.00049 0.00049 -1.66252 D18 2.54316 -0.00005 0.00000 -0.00028 -0.00028 2.54288 D19 1.75855 0.00002 0.00000 0.00009 0.00009 1.75864 D20 -0.31846 -0.00002 0.00000 -0.00068 -0.00068 -0.31914 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.002785 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-3.728314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 21 22:51:21 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292288 0.317960 1.002110 2 6 0 1.050696 -0.712574 2.024281 3 6 0 0.267407 0.208228 2.811346 4 6 0 -0.859029 1.032994 2.353895 5 6 0 -0.824322 1.610948 0.976785 6 6 0 0.158084 0.744902 0.128678 7 1 0 0.513761 1.315336 -0.722346 8 1 0 -0.361819 -0.128641 -0.249029 9 1 0 2.139291 0.977151 1.099102 10 1 0 1.898561 -1.130347 2.540899 11 1 0 0.561922 0.349935 3.840139 12 1 0 -1.773407 0.987099 2.916907 13 1 0 -0.438183 2.628072 0.992788 14 1 0 -1.813456 1.660814 0.528791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471462 0.000000 3 C 2.082249 1.442529 0.000000 4 C 2.639462 2.608199 1.469135 0.000000 5 C 2.480423 3.164126 2.554430 1.493877 0.000000 6 C 1.493848 2.552313 2.738006 2.463556 1.560271 7 H 2.138834 3.456107 3.711248 3.380463 2.182866 8 H 2.121526 2.739364 3.142500 2.893411 2.177775 9 H 1.077661 2.212728 2.650844 3.250776 3.033095 10 H 2.198416 1.077174 2.127343 3.509888 4.168363 11 H 2.930677 2.159900 1.079461 2.166700 3.422079 12 H 3.675960 3.414854 2.186939 1.074791 2.248115 13 H 2.886387 3.800086 3.108160 2.138691 1.088072 14 H 3.416567 4.009093 3.413217 2.153159 1.087001 6 7 8 9 10 6 C 0.000000 7 H 1.084501 0.000000 8 H 1.084455 1.753779 0.000000 9 H 2.218297 2.464628 3.048900 0.000000 10 H 3.516338 4.306716 3.727792 2.564816 0.000000 11 H 3.754201 4.663753 4.219435 3.224094 2.380308 12 H 3.400520 4.310805 3.641512 4.314362 4.255385 13 H 2.156049 2.360330 3.024469 3.062714 4.688575 14 H 2.210420 2.664703 2.431955 4.051772 5.061445 11 12 13 14 11 H 0.000000 12 H 2.590771 0.000000 13 H 3.781207 2.859694 0.000000 14 H 4.280870 2.481651 1.744207 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579714 -1.087094 0.302869 2 6 0 -1.585725 -0.264619 -0.387549 3 6 0 -0.962151 0.947930 0.083376 4 6 0 0.455226 1.318609 -0.026149 5 6 0 1.496507 0.255325 0.103573 6 6 0 0.817110 -1.109995 -0.226225 7 1 0 1.387250 -1.922137 0.211391 8 1 0 0.799080 -1.256129 -1.300637 9 1 0 -0.744007 -1.383516 1.325852 10 1 0 -2.618990 -0.373305 -0.103200 11 1 0 -1.587241 1.646826 0.618207 12 1 0 0.689549 2.281220 -0.442862 13 1 0 1.869551 0.200428 1.124223 14 1 0 2.357287 0.445672 -0.532348 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7995439 4.4220531 2.7661008 Leave Link 202 at Fri Nov 21 22:51:23 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh = 0.10000D-02 Tol = 0.10000D-05 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4370673625 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 21 22:51:26 2008, MaxMem= 209715200 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.835D-03 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Nov 21 22:51:28 2008, MaxMem= 209715200 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 21 22:51:30 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l401.exe) B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Nov 21 22:51:32 2008, MaxMem= 209715200 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Fri Nov 21 22:51:35 2008, MaxMem= 209715200 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l510/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 38238864 Memory needed for direct integral evaluation: 18610376 Integrals KEPT IN MEMORY IBUJAK length= 7343521 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. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.000001 UV 0.000000 TOTAL -231.723666 ITN= 1 MaxIt= 64 E= -231.7236649758 DE=-2.32D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -231.7236549898 DE= 9.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -231.7236510679 DE= 3.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -231.7236490431 DE= 2.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -231.7236480217 DE= 1.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -231.7236474389 DE= 5.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -231.7236471183 DE= 3.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -231.7236469265 DE= 1.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -231.7236468159 DE= 1.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -231.7236467490 DE= 6.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -231.7236467095 DE= 3.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -231.7236466856 DE= 2.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -231.7236466713 DE= 1.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -231.7236466626 DE= 8.69D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -231.7237237484 ( 33) 0.7339166 ( 69) 0.4064423 ( 20)-0.3602670 ( 50)-0.1858827 ( 90) 0.1609927 ( 31)-0.1329462 ( 130) 0.1319189 ( 111) 0.1243014 ( 112) 0.0858416 ( 91) 0.0742170 ( 32) 0.0717709 ( 110)-0.0706836 ( 48)-0.0678486 ( 88) 0.0579022 ( 62)-0.0486866 ( 68)-0.0449570 ( 49)-0.0376782 ( 106)-0.0344263 ( 11)-0.0335791 ( 67) 0.0335182 ( 141) 0.0311881 ( 64)-0.0270622 ( 128) 0.0264760 ( 89) 0.0264363 ( 95)-0.0262935 ( 101)-0.0262915 ( 44) 0.0259255 ( 70) 0.0250729 ( 107)-0.0249266 ( 43) 0.0246595 ( 86)-0.0216214 ( 142) 0.0213540 ( 126)-0.0209916 ( 146)-0.0183301 ( 47)-0.0178869 ( 85)-0.0177859 ( 122) 0.0172811 ( 154) 0.0166680 ( 123) 0.0163571 ( 30)-0.0154460 ( 129) 0.0144172 ( 136)-0.0138346 ( 84) 0.0137381 ( 151)-0.0134021 ( 58) 0.0128891 ( 104)-0.0124056 ( 113) 0.0120557 ( 143) 0.0119623 ( 63) 0.0118391 ( 82) 0.0116335 ( ( 2) EIGENVALUE -231.7236466573 ( 69) 0.7026325 ( 33)-0.4304165 ( 49) 0.2880377 ( 50) 0.2377481 ( 31)-0.1895013 ( 70) 0.1665885 ( 90) 0.1422031 ( 110)-0.1361806 ( 91)-0.1248937 ( 20)-0.1035661 ( 11)-0.0949113 ( 68) 0.0848328 ( 89)-0.0830635 ( 111)-0.0739916 ( 67) 0.0647489 ( 48)-0.0586840 ( 101)-0.0494393 ( 146)-0.0396182 ( 128) 0.0327857 ( 62) 0.0305088 ( 127)-0.0254358 ( 47)-0.0250292 ( 157) 0.0242813 ( 141) 0.0240661 ( 58)-0.0238068 ( 130) 0.0230776 ( 80)-0.0210396 ( 88)-0.0193427 ( 82)-0.0176216 ( 137) 0.0176016 ( 142)-0.0172445 ( 103)-0.0149164 ( 78) 0.0148393 ( 129)-0.0140732 ( 27) 0.0140317 ( 131)-0.0137874 ( 154)-0.0134743 ( 109) 0.0134009 ( 95) 0.0133916 ( 108) 0.0132300 ( 60) 0.0129759 ( 85) 0.0124765 ( 112)-0.0123685 ( 120)-0.0116446 ( 45)-0.0113451 ( 107) 0.0112616 ( 24)-0.0110380 ( 135) 0.0107226 ( 121) 0.0106179 ( 119) 0.0105811 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.198001D+01 2 0.392513D-01 0.167712D-01 3 0.393498D-03 0.156397D-01 0.178736D+01 4 0.114370D-02 0.916557D-02 0.110335D+00 0.461075D+00 5 0.402090D-01 0.567669D-02 -0.162861D+00 -0.109447D+00 0.277894D+00 6 0.197292D-01 0.434210D-02 0.240274D+00 -0.749956D+00 0.550311D+00 6 6 0.147689D+01 Density Matrix for State 1 1 2 3 4 5 1 0.197523D+01 2 -0.392513D-01 0.211068D-01 3 -0.393588D-03 -0.156397D-01 0.182153D+01 4 -0.114354D-02 -0.916563D-02 -0.110336D+00 0.848366D+00 5 -0.402090D-01 -0.567670D-02 0.162861D+00 0.109447D+00 0.268667D+00 6 -0.197292D-01 -0.434216D-02 -0.240274D+00 0.749956D+00 -0.550311D+00 6 6 0.106510D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.197762D+01 2 -0.117832D-07 0.189390D-01 3 -0.453134D-07 0.777870D-08 0.180445D+01 4 0.775249D-07 -0.312963D-07 -0.587463D-07 0.654720D+00 5 0.190306D-08 -0.162264D-08 0.274759D-07 0.481959D-07 0.273281D+00 6 0.152159D-07 -0.285384D-07 0.473942D-07 0.385254D-07 0.198591D-07 6 6 0.127100D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 21 22:57:49 2008, MaxMem= 209715200 cpu: 738.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l801.exe) Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Leave Link 801 at Fri Nov 21 22:57:52 2008, MaxMem= 209715200 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l1101.exe) Not using compressed storage, NAtomX= 14. Will process 14 centers per pass. Leave Link 1101 at Fri Nov 21 22:57:55 2008, MaxMem= 209715200 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l1003/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 19 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 81 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 14. State 2 State 1 Energy difference= -0.0000771 Angle of DC (L=0.0996) and GD (L=0.2046) is 73.79 degs Angle of GriVec(L=0.1900) and GrOthr(L=0.0606) is 95.20 degs Angle of DC (L=1.0000) and GD (L=1.0000) is 90.00 degs Unit Derivative Coupling 0.0995815462 -0.6144863759 -0.1683119057 0.2500455543 0.2682450132 0.4701648764 -0.2686911040 0.2803981198 -0.1276839666 -0.0585369552 -0.0807054527 0.0023936579 0.0088540936 -0.0724550783 -0.0508887097 0.0367904328 0.0550049177 0.0411357059 0.0049823483 -0.0040341080 -0.0043824028 0.0024655497 -0.0013749698 -0.0071132298 -0.0239841099 0.0243457949 -0.0154107603 -0.0159563486 -0.0038266713 -0.0641534750 -0.0262227405 0.1091493200 -0.1282976860 -0.0037357113 0.0166565537 0.0420518012 -0.0038371613 0.0212752684 0.0077730183 -0.0017553941 0.0018076683 0.0027230763 Unit Gradient Difference 0.2492062184 -0.0964788218 0.0595928758 -0.0530263025 0.4286241018 -0.2085478245 -0.4980268792 -0.4882717384 0.1176939541 0.3289999889 0.0634334598 -0.0082694801 0.0030403398 0.0945442596 0.0925261822 -0.1084658232 -0.1041925973 -0.0095646407 0.0128554442 0.0126927129 0.0025267785 0.0036459824 0.0042577953 -0.0068425348 0.0423909461 0.1186386372 0.0422336732 0.0035909264 0.0330457818 -0.0227584192 0.0326605859 -0.0099236254 0.0615442104 -0.0154956740 -0.0474359979 -0.1163440701 -0.0001208231 -0.0310649943 -0.0060987575 -0.0012549301 0.0221310264 0.0023080527 Gradient of iOther State -0.0113474595 0.0366648133 0.0081229880 -0.0127616631 -0.0249020675 -0.0214929510 0.0264597755 -0.0044179621 0.0044067557 -0.0042777117 0.0030957976 0.0000707363 -0.0005411616 0.0019210947 0.0007602829 0.0004109240 -0.0007221588 -0.0021973273 -0.0005398488 -0.0000365602 0.0002227202 -0.0002191150 -0.0000406257 0.0005309352 0.0003444668 -0.0041172834 -0.0001340823 0.0008283798 -0.0005574578 0.0041130844 0.0007098863 -0.0059072803 0.0057755911 0.0005750125 0.0001479010 0.0003158704 0.0002242123 -0.0004839795 -0.0002703771 0.0001343026 -0.0006442315 -0.0002242265 Gradient of iVec State. 0.0396338957 0.0169276611 0.0203141989 -0.0236095174 0.0627836962 -0.0641566164 -0.0754240594 -0.1043061393 0.0284839930 0.0630274519 0.0160726959 -0.0016209923 0.0000808158 0.0212624840 0.0196888240 -0.0217784688 -0.0220373565 -0.0041540134 0.0020900534 0.0025600512 0.0007396358 0.0005267617 0.0008304126 -0.0008688761 0.0090165934 0.0201532125 0.0085058702 0.0015629934 0.0062028821 -0.0005427186 0.0073914247 -0.0079374057 0.0183659962 -0.0025950146 -0.0095563169 -0.0234852145 0.0001994949 -0.0068390998 -0.0015180302 -0.0001224247 0.0038832226 0.0002479433 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=1.0000) and UGrDif(L=1.0000) is 90.00 degs Angle of Force (L=0.1900) and UGrDif(L=1.0000) is 17.14 degs Angle of Force (L=0.1900) and DerCp (L=1.0000) is 107.14 degs Projected Gradient of iVec State. -0.0000332930 0.0000285890 0.0000683214 0.0000217825 -0.0000112947 0.0000383433 -0.0000536978 0.0000456677 -0.0000349440 0.0000177279 0.0000360701 0.0000144255 0.0000247161 0.0000396408 0.0000402264 -0.0000255591 -0.0000401399 -0.0001136499 0.0000351391 0.0000297018 0.0000354462 0.0000029055 -0.0000196145 -0.0000249729 -0.0000229187 -0.0000225904 -0.0000249256 0.0000173880 -0.0000110314 -0.0000038431 -0.0000068789 -0.0000226669 0.0000068999 0.0000090638 -0.0000112455 -0.0000073068 0.0000065251 -0.0000075726 0.0000245629 0.0000070996 -0.0000335137 -0.0000185832 Projected Ivec Gradient: RMS= 0.00003 MAX= 0.00011 Scale Factor used = 0.000 Gradient Used 0.0000051301 0.0000137137 0.0000775095 0.0000136068 0.0000547915 0.0000061890 -0.0001304846 -0.0000296150 -0.0000167977 0.0000684538 0.0000458504 0.0000131505 0.0000251848 0.0000542178 0.0000544923 -0.0000422826 -0.0000562045 -0.0001151246 0.0000371211 0.0000316588 0.0000358358 0.0000034677 -0.0000189580 -0.0000260279 -0.0000163828 -0.0000042984 -0.0000184139 0.0000179417 -0.0000059363 -0.0000073521 -0.0000018432 -0.0000241970 0.0000163889 0.0000066746 -0.0000185593 -0.0000252450 0.0000065065 -0.0000123622 0.0000236226 0.0000069061 -0.0000301014 -0.0000182273 Leave Link 1003 at Fri Nov 21 22:59:00 2008, MaxMem= 209715200 cpu: 123.2 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l716/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033425 -0.000065792 -0.000027862 2 6 0.000035171 -0.000020977 -0.000039351 3 6 -0.000085880 0.000096333 -0.000039115 4 6 0.000059435 -0.000058307 -0.000005375 5 6 0.000014344 -0.000065731 -0.000044911 6 6 0.000008742 0.000123849 0.000052778 7 1 0.000019656 -0.000055082 -0.000015622 8 1 0.000006387 0.000021024 0.000023792 9 1 -0.000001817 0.000024950 -0.000000378 10 1 0.000011749 -0.000004235 0.000015976 11 1 -0.000023904 -0.000008233 0.000014775 12 1 0.000008104 0.000018414 0.000024931 13 1 -0.000016391 -0.000020655 0.000007608 14 1 -0.000002170 0.000014442 0.000032753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123849 RMS 0.000040536 Leave Link 716 at Fri Nov 21 22:59:02 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv_fabrizio/l103/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116033 RMS 0.000046755 Search for a local minimum. Step number 20 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00941 0.01633 0.01878 0.02243 0.02592 Eigenvalues --- 0.04444 0.06291 0.07215 0.08230 0.09849 Eigenvalues --- 0.12952 0.14337 0.15405 0.16095 0.16625 Eigenvalues --- 0.16771 0.18874 0.19245 0.22175 0.28389 Eigenvalues --- 0.32463 0.35199 0.35421 0.35760 0.36123 Eigenvalues --- 0.36427 0.36495 0.36553 0.37086 0.38908 Eigenvalues --- 0.41736 0.45279 0.49179 1.48040 1.79725 Eigenvalues --- 11.079571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 74.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052052 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78066 0.00001 0.00000 -0.00022 -0.00022 2.78044 R2 2.82296 -0.00004 0.00000 0.00004 0.00004 2.82300 R3 2.03648 0.00001 0.00000 0.00007 0.00007 2.03655 R4 2.72598 0.00000 0.00000 0.00028 0.00028 2.72627 R5 2.03556 0.00002 0.00000 0.00004 0.00004 2.03560 R6 2.77626 -0.00012 0.00000 -0.00040 -0.00040 2.77586 R7 2.03989 0.00001 0.00000 0.00001 0.00001 2.03990 R8 2.82302 -0.00002 0.00000 0.00002 0.00002 2.82304 R9 2.03106 0.00001 0.00000 0.00001 0.00001 2.03107 R10 2.05616 -0.00003 0.00000 -0.00004 -0.00004 2.05612 R11 2.05413 -0.00001 0.00000 -0.00004 -0.00004 2.05410 R12 2.04941 -0.00001 0.00000 -0.00002 -0.00002 2.04939 R13 2.04932 -0.00003 0.00000 -0.00006 -0.00006 2.04926 A1 2.07335 0.00010 0.00000 -0.00006 -0.00006 2.07329 A2 2.08853 -0.00002 0.00000 0.00025 0.00025 2.08878 A3 2.06524 -0.00008 0.00000 -0.00037 -0.00037 2.06487 A4 1.59192 -0.00007 0.00000 -0.00012 -0.00012 1.59180 A5 2.06639 -0.00003 0.00000 0.00017 0.00017 2.06656 A6 1.99686 0.00007 0.00000 -0.00013 -0.00012 1.99674 A7 2.22031 -0.00009 0.00000 0.00030 0.00030 2.22061 A8 2.04390 0.00005 0.00000 -0.00025 -0.00025 2.04366 A9 2.01779 0.00003 0.00000 -0.00006 -0.00006 2.01773 A10 2.07878 -0.00001 0.00000 0.00000 0.00000 2.07878 A11 2.05468 0.00000 0.00000 0.00007 0.00007 2.05474 A12 2.11668 0.00000 0.00000 0.00012 0.00012 2.11680 A13 1.93515 -0.00001 0.00000 -0.00009 -0.00009 1.93506 A14 1.95684 -0.00004 0.00000 0.00001 0.00001 1.95686 A15 1.86096 0.00000 0.00000 -0.00001 -0.00001 1.86096 A16 1.93921 -0.00004 0.00000 -0.00011 -0.00011 1.93910 A17 1.91497 -0.00001 0.00000 -0.00027 -0.00027 1.91470 A18 1.88348 0.00000 0.00000 -0.00015 -0.00015 1.88333 D1 -1.23844 0.00009 0.00000 0.00023 0.00023 -1.23821 D2 2.97176 0.00006 0.00000 0.00040 0.00040 2.97216 D3 1.54404 0.00005 0.00000 -0.00039 -0.00039 1.54365 D4 -0.52894 0.00002 0.00000 -0.00023 -0.00023 -0.52917 D5 -2.90030 0.00004 0.00000 0.00116 0.00116 -2.89914 D6 -0.81897 0.00000 0.00000 0.00073 0.00073 -0.81823 D7 0.59558 0.00006 0.00000 0.00165 0.00165 0.59724 D8 2.67692 0.00003 0.00000 0.00122 0.00122 2.67815 D9 0.89770 0.00009 0.00000 -0.00033 -0.00033 0.89737 D10 -2.18887 0.00007 0.00000 -0.00019 -0.00019 -2.18905 D11 3.02940 0.00004 0.00000 -0.00024 -0.00024 3.02916 D12 -0.05717 0.00002 0.00000 -0.00010 -0.00010 -0.05727 D13 -0.62861 0.00005 0.00000 0.00030 0.00030 -0.62831 D14 2.24330 0.00003 0.00000 0.00108 0.00108 2.24438 D15 2.45866 0.00008 0.00000 0.00016 0.00016 2.45882 D16 -0.95261 0.00006 0.00000 0.00094 0.00094 -0.95168 D17 -1.66252 -0.00002 0.00000 0.00033 0.00033 -1.66219 D18 2.54288 0.00002 0.00000 0.00039 0.00039 2.54327 D19 1.75864 0.00000 0.00000 -0.00047 -0.00047 1.75818 D20 -0.31914 0.00004 0.00000 -0.00041 -0.00041 -0.31955 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001512 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.444725D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4938 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0777 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4425 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0772 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4691 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.0795 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4939 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0748 -DE/DX = 0.0 ! ! R10 R(5,13) 1.0881 -DE/DX = 0.0 ! ! R11 R(5,14) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0845 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.794 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 119.6641 -DE/DX = 0.0 ! ! A3 A(6,1,9) 118.3298 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 91.2103 -DE/DX = -0.0001 ! ! A5 A(1,2,10) 118.3955 -DE/DX = 0.0 ! ! A6 A(3,2,10) 114.4119 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 127.2142 -DE/DX = -0.0001 ! ! A8 A(2,3,11) 117.1069 -DE/DX = 0.0001 ! ! A9 A(4,3,11) 115.6107 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.1054 -DE/DX = 0.0 ! ! A11 A(3,4,12) 117.7243 -DE/DX = 0.0 ! ! A12 A(5,4,12) 121.2769 -DE/DX = 0.0 ! ! A13 A(4,5,13) 110.8758 -DE/DX = 0.0 ! ! A14 A(4,5,14) 112.119 -DE/DX = 0.0 ! ! A15 A(13,5,14) 106.6253 -DE/DX = 0.0 ! ! A16 A(1,6,7) 111.1083 -DE/DX = 0.0 ! ! A17 A(1,6,8) 109.7199 -DE/DX = 0.0 ! ! A18 A(7,6,8) 107.9153 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -70.9575 -DE/DX = 0.0001 ! ! D2 D(6,1,2,10) 170.2692 -DE/DX = 0.0001 ! ! D3 D(9,1,2,3) 88.4672 -DE/DX = 0.0001 ! ! D4 D(9,1,2,10) -30.306 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -166.1752 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -46.9234 -DE/DX = 0.0 ! ! D7 D(9,1,6,7) 34.1245 -DE/DX = 0.0001 ! ! D8 D(9,1,6,8) 153.3763 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 51.4344 -DE/DX = 0.0001 ! ! D10 D(1,2,3,11) -125.4128 -DE/DX = 0.0001 ! ! D11 D(10,2,3,4) 173.5717 -DE/DX = 0.0 ! ! D12 D(10,2,3,11) -3.2755 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -36.0167 -DE/DX = 0.0001 ! ! D14 D(2,3,4,12) 128.5316 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 140.8711 -DE/DX = 0.0001 ! ! D16 D(11,3,4,12) -54.5807 -DE/DX = 0.0001 ! ! D17 D(3,4,5,13) -95.2555 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) 145.6962 -DE/DX = 0.0 ! ! D19 D(12,4,5,13) 100.7628 -DE/DX = 0.0 ! ! D20 D(12,4,5,14) -18.2856 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 10 0.991 Angstoms. Leave Link 103 at Fri Nov 21 22:59:04 2008, MaxMem= 209715200 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292288 0.317960 1.002110 2 6 0 1.050696 -0.712574 2.024281 3 6 0 0.267407 0.208228 2.811346 4 6 0 -0.859029 1.032994 2.353895 5 6 0 -0.824322 1.610948 0.976785 6 6 0 0.158084 0.744902 0.128678 7 1 0 0.513761 1.315336 -0.722346 8 1 0 -0.361819 -0.128641 -0.249029 9 1 0 2.139291 0.977151 1.099102 10 1 0 1.898561 -1.130347 2.540899 11 1 0 0.561922 0.349935 3.840139 12 1 0 -1.773407 0.987099 2.916907 13 1 0 -0.438183 2.628072 0.992788 14 1 0 -1.813456 1.660814 0.528791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471462 0.000000 3 C 2.082249 1.442529 0.000000 4 C 2.639462 2.608199 1.469135 0.000000 5 C 2.480423 3.164126 2.554430 1.493877 0.000000 6 C 1.493848 2.552313 2.738006 2.463556 1.560271 7 H 2.138834 3.456107 3.711248 3.380463 2.182866 8 H 2.121526 2.739364 3.142500 2.893411 2.177775 9 H 1.077661 2.212728 2.650844 3.250776 3.033095 10 H 2.198416 1.077174 2.127343 3.509888 4.168363 11 H 2.930677 2.159900 1.079461 2.166700 3.422079 12 H 3.675960 3.414854 2.186939 1.074791 2.248115 13 H 2.886387 3.800086 3.108160 2.138691 1.088072 14 H 3.416567 4.009093 3.413217 2.153159 1.087001 6 7 8 9 10 6 C 0.000000 7 H 1.084501 0.000000 8 H 1.084455 1.753779 0.000000 9 H 2.218297 2.464628 3.048900 0.000000 10 H 3.516338 4.306716 3.727792 2.564816 0.000000 11 H 3.754201 4.663753 4.219435 3.224094 2.380308 12 H 3.400520 4.310805 3.641512 4.314362 4.255385 13 H 2.156049 2.360330 3.024469 3.062714 4.688575 14 H 2.210420 2.664703 2.431955 4.051772 5.061445 11 12 13 14 11 H 0.000000 12 H 2.590771 0.000000 13 H 3.781207 2.859694 0.000000 14 H 4.280870 2.481651 1.744207 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579714 -1.087094 0.302869 2 6 0 -1.585725 -0.264619 -0.387549 3 6 0 -0.962151 0.947930 0.083376 4 6 0 0.455226 1.318609 -0.026149 5 6 0 1.496507 0.255325 0.103573 6 6 0 0.817110 -1.109995 -0.226225 7 1 0 1.387250 -1.922137 0.211391 8 1 0 0.799080 -1.256129 -1.300637 9 1 0 -0.744007 -1.383516 1.325852 10 1 0 -2.618990 -0.373305 -0.103200 11 1 0 -1.587241 1.646826 0.618207 12 1 0 0.689549 2.281220 -0.442862 13 1 0 1.869551 0.200428 1.124223 14 1 0 2.357287 0.445672 -0.532348 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7995439 4.4220531 2.7661008 Leave Link 202 at Fri Nov 21 22:59:06 2008, MaxMem= 209715200 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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 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 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 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 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.370419 0.396672 -0.107919 -0.025640 -0.069851 0.337739 2 C 0.396672 5.213644 0.300792 -0.053653 0.001976 -0.052734 3 C -0.107919 0.300792 5.308744 0.494026 -0.050570 -0.020069 4 C -0.025640 -0.053653 0.494026 5.258056 0.331530 -0.056236 5 C -0.069851 0.001976 -0.050570 0.331530 5.088742 0.334921 6 C 0.337739 -0.052734 -0.020069 -0.056236 0.334921 5.092994 7 H -0.040705 0.003393 -0.001051 0.005232 -0.038619 0.404032 8 H -0.045179 -0.003283 0.000103 0.000010 -0.038403 0.406012 9 H 0.390669 -0.036968 0.004256 0.001154 0.003502 -0.041135 10 H -0.039649 0.391487 -0.053146 0.003627 -0.000425 0.003348 11 H 0.008193 -0.036395 0.379191 -0.042236 0.003171 0.000649 12 H 0.000877 0.001644 -0.035670 0.394477 -0.033123 0.003044 13 H 0.001658 0.000600 -0.004684 -0.047306 0.400959 -0.042699 14 H 0.005113 -0.000417 0.003860 -0.038434 0.391475 -0.030903 7 8 9 10 11 12 1 C -0.040705 -0.045179 0.390669 -0.039649 0.008193 0.000877 2 C 0.003393 -0.003283 -0.036968 0.391487 -0.036395 0.001644 3 C -0.001051 0.000103 0.004256 -0.053146 0.379191 -0.035670 4 C 0.005232 0.000010 0.001154 0.003627 -0.042236 0.394477 5 C -0.038619 -0.038403 0.003502 -0.000425 0.003171 -0.033123 6 C 0.404032 0.406012 -0.041135 0.003348 0.000649 0.003044 7 H 0.530323 -0.026100 -0.003802 -0.000043 0.000017 -0.000088 8 H -0.026100 0.518871 0.002874 0.000128 -0.000059 -0.000133 9 H -0.003802 0.002874 0.488766 -0.002408 -0.000941 -0.000020 10 H -0.000043 0.000128 -0.002408 0.540920 -0.002877 -0.000059 11 H 0.000017 -0.000059 -0.000941 -0.002877 0.508797 -0.001219 12 H -0.000088 -0.000133 -0.000020 -0.000059 -0.001219 0.482854 13 H -0.003127 0.003951 0.000011 0.000022 -0.000048 0.000720 14 H -0.001029 -0.003333 -0.000095 0.000007 -0.000113 -0.000898 13 14 1 C 0.001658 0.005113 2 C 0.000600 -0.000417 3 C -0.004684 0.003860 4 C -0.047306 -0.038434 5 C 0.400959 0.391475 6 C -0.042699 -0.030903 7 H -0.003127 -0.001029 8 H 0.003951 -0.003333 9 H 0.000011 -0.000095 10 H 0.000022 0.000007 11 H -0.000048 -0.000113 12 H 0.000720 -0.000898 13 H 0.552746 -0.031988 14 H -0.031988 0.540855 Mulliken atomic charges: 1 1 C -0.182397 2 C -0.126757 3 C -0.217861 4 C -0.224606 5 C -0.325284 6 C -0.338962 7 H 0.171568 8 H 0.184541 9 H 0.194138 10 H 0.159069 11 H 0.183870 12 H 0.187595 13 H 0.169186 14 H 0.165902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011741 2 C 0.032311 3 C -0.033991 4 C -0.037011 5 C 0.009803 6 C 0.017147 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 502.2563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0293 Y= -0.6921 Z= 0.6327 Tot= 0.9381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6112 YY= -37.9227 ZZ= -37.8083 XY= -0.4529 XZ= -1.6641 YZ= -0.9233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5028 YY= -0.8086 ZZ= -0.6942 XY= -0.4529 XZ= -1.6641 YZ= -0.9233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5436 YYY= 1.7841 ZZZ= 2.1082 XYY= 1.8968 XXY= 0.5423 XXZ= 1.9594 XZZ= 1.7171 YZZ= -2.3952 YYZ= 0.2204 XYZ= -1.5369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -339.3598 YYYY= -271.0456 ZZZZ= -72.2733 XXXY= -1.1306 XXXZ= -5.7717 YYYX= -3.4949 YYYZ= -5.2540 ZZZX= -3.7142 ZZZY= -1.7390 XXYY= -103.5293 XXZZ= -71.5875 YYZZ= -57.3874 XXYZ= -0.4024 YYXZ= -4.1683 ZZXY= -0.2445 N-N= 2.184370673625D+02 E-N=-1.952576499472D+03 KE= 4.632928158536D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 21 22:59:11 2008, MaxMem= 209715200 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvg01_pgi_lindafix/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-3-1-8\FOpt\CASSCF\6-31G(d)\C6H8\PKOELLE\21-Nov-2008\0\\#P CAS(6,6,nroot=2)/6-31G* opt=conical\\P17\\0,1\C,1.2922879762,0.317960 4228,1.0021098727\C,1.0506963178,-0.7125736693,2.0242805928\C,0.267406 6186,0.2082276166,2.8113462203\C,-0.8590285081,1.0329935192,2.35389522 22\C,-0.8243223133,1.6109484434,0.9767854344\C,0.1580842311,0.74490235 37,0.1286781632\H,0.5137612745,1.3153357528,-0.7223461065\H,-0.3618194 845,-0.1286414474,-0.2490294572\H,2.1392912694,0.9771508258,1.09910173 51\H,1.8985608955,-1.1303472903,2.5408991747\H,0.561921898,0.349934855 4,3.8401393812\H,-1.7734067295,0.9870985918,2.9169074362\H,-0.43818259 ,2.6280719785,0.9927881459\H,-1.8134559556,1.660813547,0.5287913851\\V ersion=EM64L-GDVRevG.01\State=1-A\HF=-231.7236467\RMSD=0.000e+00\RMSF= 4.054e-05\Dipole=0.2861761,0.16268,-0.1669153\Quadrupole=1.117483,-1.3 064018,0.1889189,-0.0455722,0.9465185,-0.812285\PG=C01 [X(C6H8)]\\@ The archive entry for this job was punched. IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 5 hours 17 minutes 0.8 seconds. File lengths (MBytes): RWF= 328 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Fri Nov 21 22:59:14 2008.