Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/buta-dis14570ci.com Output=/home/callan/cisbut/buta-dis14570ci.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2206817.cx1/Gau-26567.inp -scrdir=/tmp/pbs.2206817.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 26568. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 11-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/buta/buta-dis14570ci.chk ------------------------------------------------------------------- #p CAS(4,4,nroot=2) STO-3G opt=(conical) pop=full nosymm guess=read ------------------------------------------------------------------- 1/9=11,11=1,18=20,19=9,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=4,18=4/1,5; 5/5=2,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=600005,28=2,31=1/3; 6/7=3,28=1/1; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=5,7=6,16=3,17=4,18=4/1,5; 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; 10/6=1,10=600005,28=2,31=1/3; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(-8); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Dec 11 18:25:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ---------------------------------------------------------------------- cis butadiene follow dis1 path to ci. Distort 2 dihedrals 70 and main torsion 45 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.74612 0.57794 C 0. -0.74612 0.57794 C -0.772 -1.53796 -0.19405 C 0. 1.53796 -0.51383 H 0.17025 -1.20806 1.54347 H -0.34656 -2.12246 -0.99743 H -0.85553 1.62738 -1.16748 H -1.83915 -1.62738 -0.05131 H 0. 1.20806 1.55837 H 0.8689 2.12246 -0.78107 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 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu Dec 11 18:25:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4922 estimate D2E/DX2 ! ! R2 R(1,4) 1.3487 estimate D2E/DX2 ! ! R3 R(1,9) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.3487 estimate D2E/DX2 ! ! R5 R(2,5) 1.0838 estimate D2E/DX2 ! ! R6 R(3,6) 1.0808 estimate D2E/DX2 ! ! R7 R(3,8) 1.0804 estimate D2E/DX2 ! ! R8 R(4,7) 1.0804 estimate D2E/DX2 ! ! R9 R(4,10) 1.0808 estimate D2E/DX2 ! ! A1 A(2,1,4) 125.9526 estimate D2E/DX2 ! ! A2 A(2,1,9) 115.228 estimate D2E/DX2 ! ! A3 A(4,1,9) 118.8193 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.9526 estimate D2E/DX2 ! ! A5 A(1,2,5) 115.228 estimate D2E/DX2 ! ! A6 A(3,2,5) 110.4638 estimate D2E/DX2 ! ! A7 A(2,3,6) 121.1778 estimate D2E/DX2 ! ! A8 A(2,3,8) 122.5727 estimate D2E/DX2 ! ! A9 A(6,3,8) 116.2495 estimate D2E/DX2 ! ! A10 A(1,4,7) 122.5727 estimate D2E/DX2 ! ! A11 A(1,4,10) 121.1778 estimate D2E/DX2 ! ! A12 A(7,4,10) 116.2495 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -45.0 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 170.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 135.0 estimate D2E/DX2 ! ! D4 D(9,1,2,5) -10.0 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 70.0 estimate D2E/DX2 ! ! D6 D(2,1,4,10) -110.0 estimate D2E/DX2 ! ! D7 D(9,1,4,7) -110.0 estimate D2E/DX2 ! ! D8 D(9,1,4,10) 70.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 110.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -70.0 estimate D2E/DX2 ! ! D11 D(5,2,3,6) -103.6293 estimate D2E/DX2 ! ! D12 D(5,2,3,8) 76.3707 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:25:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.746119 0.577942 2 6 0 0.000000 -0.746119 0.577942 3 6 0 -0.771997 -1.537957 -0.194055 4 6 0 0.000000 1.537957 -0.513826 5 1 0 0.170249 -1.208057 1.543470 6 1 0 -0.346561 -2.122461 -0.997430 7 1 0 -0.855527 1.627377 -1.167482 8 1 0 -1.839150 -1.627377 -0.051310 9 1 0 0.000000 1.208057 1.558365 10 1 0 0.868901 2.122461 -0.781070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492238 0.000000 3 C 2.531592 1.348690 0.000000 4 C 1.348690 2.531592 3.187394 0.000000 5 H 2.186329 1.083797 2.003909 3.435410 0.000000 6 H 3.290996 2.120429 1.080765 3.708455 2.749437 7 H 2.134256 3.067884 3.312684 1.080365 4.054770 8 H 3.067884 2.134256 1.080365 3.689950 2.599392 9 H 1.083797 2.186329 3.347767 2.098287 2.422151 10 H 2.120429 3.290996 4.054108 1.080765 4.121159 6 7 8 9 10 6 H 0.000000 7 H 3.788040 0.000000 8 H 1.835232 3.578656 0.000000 9 H 4.212427 2.887559 3.743422 0.000000 10 H 4.420805 1.835232 4.682667 2.657834 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 20.9092511 5.2726200 4.4918093 Leave Link 202 at Thu Dec 11 18:25:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.5781010216 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:25:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.891D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:25:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:25:36 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/buta/buta-dis14570ci.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Dec 11 18:25:36 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:25:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.123307 CU -0.010038 UV -0.155425 TOTAL -152.324312 ITN= 1 MaxIt= 64 E= -152.0355411899 DE=-1.52D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.2665619480 DE=-2.31D-01 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.4898556658 DE=-2.23D-01 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.6986041128 DE=-2.09D-01 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.7305599128 DE=-3.20D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.7890403352 DE=-5.85D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8056978385 DE=-1.67D-02 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8259817267 DE=-2.03D-02 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8358088917 DE=-9.83D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8386132433 DE=-2.80D-03 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8395084271 DE=-8.95D-04 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8398069910 DE=-2.99D-04 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8399090193 DE=-1.02D-04 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8399446108 DE=-3.56D-05 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8399573775 DE=-1.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8399621824 DE=-4.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8399641476 DE=-1.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8399650580 DE=-9.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8399655466 DE=-4.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8399658451 DE=-2.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8399660440 DE=-1.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8399661829 DE=-1.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -152.8399662818 DE=-9.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -152.8399663526 DE=-7.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -152.8399664032 DE=-5.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -152.8399664393 DE=-3.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -152.8399664648 DE=-2.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -152.8399664829 DE=-1.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -152.8399664956 DE=-1.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -152.8399665045 DE=-8.89D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9169713319 ( 1) 0.6591889 ( 3)-0.5428519 ( 10) 0.2513370 ( 16)-0.1995113 ( 6)-0.1798724 ( 20) 0.1796434 ( 5) 0.1734950 ( 12)-0.1401512 ( 2) 0.1180827 ( 4) 0.1046596 ( 7) 0.0940224 ( 14) 0.0917224 ( 17) 0.0762505 ( 13)-0.0430849 ( 18) 0.0379111 ( 19)-0.0377540 ( 9)-0.0179644 ( 8) 0.0175250 ( 11)-0.0085230 ( 15)-0.0072181 ( ( 2) EIGENVALUE -152.8399665107 ( 4) 0.4890993 ( 7) 0.4384327 ( 6)-0.3245491 ( 5) 0.3211974 ( 13)-0.2760500 ( 10)-0.2672972 ( 18) 0.2542719 ( 14) 0.1932244 ( 12) 0.1728779 ( 17) 0.1688291 ( 2)-0.1370466 ( 3) 0.1233792 ( 1)-0.1000545 ( 16) 0.0537993 ( 19) 0.0522352 ( 20)-0.0333375 ( 9)-0.0297847 ( 11)-0.0172146 ( 15) 0.0094783 ( 8)-0.0021979 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.122737D+01 2 -0.294395D+00 0.105562D+01 3 0.203708D+00 -0.364613D-01 0.997436D+00 4 0.336827D-01 -0.350633D+00 0.144457D+00 0.719568D+00 Density Matrix for State 1 1 2 3 4 1 0.170068D+01 2 0.294394D+00 0.115041D+01 3 -0.203710D+00 0.364602D-01 0.852275D+00 4 -0.336828D-01 0.350634D+00 -0.144456D+00 0.296633D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.146403D+01 2 -0.449156D-06 0.110302D+01 3 -0.110632D-05 -0.592229D-06 0.924856D+00 4 -0.866101D-08 0.450368D-06 0.518280D-06 0.508100D+00 MCSCF converged. Leave Link 510 at Thu Dec 11 18:25:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:25:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:25:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0770048 Derivative Coupling -0.0057896929 0.0447992405 -0.0190274812 -0.0150164638 -0.0263200220 -0.0045658694 -0.0040840060 0.0005522190 0.0030836638 0.0018415087 -0.0188785692 0.0240398337 0.0065827116 -0.0006638657 -0.0022625390 0.0011471642 -0.0026176929 0.0025374293 0.0063558364 -0.0154453501 -0.0114620839 -0.0009242863 0.0024819053 -0.0029048297 0.0164795475 0.0003625189 0.0000932067 -0.0065923193 0.0157296161 0.0104686698 Unscaled Gradient Difference -0.0022896994 -0.1291054675 0.0080757306 -0.0198532518 0.1284852739 0.0076514119 0.0259310469 -0.0080511967 -0.0123342022 -0.0092863903 0.0083127187 -0.0101896214 -0.0071668105 0.0025599646 0.0026965821 -0.0027379158 -0.0013137476 -0.0010719256 -0.0024694246 0.0075214299 0.0051133527 0.0022024761 0.0023078898 0.0030799174 0.0117851130 -0.0013521187 0.0011230807 0.0038848564 -0.0093647465 -0.0041443260 Gradient of iOther State 0.0029748422 0.1594592208 -0.1125816541 -0.0499455262 -0.1629446957 -0.1028783415 0.0664976897 0.0917425976 0.1135834429 0.0091226638 -0.0786393661 0.1119790303 -0.0087521713 -0.0099027972 -0.0118896040 0.0042549184 0.0046623260 0.0014036111 -0.0025408969 0.0046046646 0.0069749801 0.0007089809 -0.0033267497 0.0001113475 -0.0242940846 0.0009209912 -0.0037192385 0.0019735840 -0.0065761917 -0.0029835739 Gradient of iVec State. 0.0006851428 0.0303537533 -0.1045059235 -0.0697987780 -0.0344594218 -0.0952269296 0.0924287365 0.0836914009 0.1012492408 -0.0001637265 -0.0703266474 0.1017894089 -0.0159189819 -0.0073428325 -0.0091930219 0.0015170026 0.0033485784 0.0003316855 -0.0050103215 0.0121260945 0.0120883328 0.0029114570 -0.0010188599 0.0031912649 -0.0125089716 -0.0004311274 -0.0025961579 0.0058584404 -0.0159409382 -0.0071278999 The angle between DerCp and UGrDif has cos=-0.712 and it is: 2.363 rad or :135.37 degrees. The length**2 of DerCp is:0.0055 and GrDif is:0.0353 But the length of DerCp is:0.0739 and GrDif is:0.1879 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0739) and UGrDif(L=0.1879) is 135.37 degs Angle of Force (L=0.2633) and UGrDif(L=0.1879) is 100.94 degs Angle of Force (L=0.2633) and DerCp (L=0.0739) is 64.24 degs Angle of UGrDif(L=0.1879) and DerCp (L=0.0739) is 135.37 degs Angle of UGrDif(L=0.1879) and Force (L=0.2329) is 90.00 degs Angle of Dercpl(L=0.0739) and Force (L=0.2329) is 90.00 degs Projected Gradient of iVec State. 0.0139754929 -0.0226563889 -0.0661224044 -0.0306059981 -0.0211780302 -0.0879553623 0.0924552683 0.0852302315 0.0987703760 -0.0009922549 -0.0323453996 0.0532900613 -0.0277140199 -0.0067767947 -0.0052181275 -0.0000331992 0.0094520592 -0.0047886924 -0.0179091706 0.0429556495 0.0351260670 0.0041616646 -0.0071662454 0.0084242524 -0.0521258274 -0.0007557712 -0.0031787473 0.0187880445 -0.0467593102 -0.0283474229 Projected Ivec Gradient: RMS= 0.04251 MAX= 0.09877 SCoeff= 0.819776031300723 Scaled Projected Gradient of iVec State. 0.0120984522 -0.1284939567 -0.0595021140 -0.0468812181 0.0841511177 -0.0816829182 0.1137129190 0.0786300534 0.0886590927 -0.0086050151 -0.0255308321 0.0449368539 -0.0335891994 -0.0046781970 -0.0030075341 -0.0022776769 0.0083750804 -0.0056674313 -0.0199335457 0.0491215374 0.0393178709 0.0059672017 -0.0052742926 0.0109490949 -0.0424646742 -0.0018642057 -0.0022580727 0.0219727566 -0.0544363049 -0.0317448420 Leave Link 1003 at Thu Dec 11 18:25:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha 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 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S -0.39247 -0.91113 -0.00140 0.01576 -0.14589 2 2S -0.01966 -0.03079 -0.00023 0.00835 0.38430 3 2PX 0.00007 0.00000 -0.00010 0.00001 -0.01214 4 2PY 0.00351 -0.00248 0.00008 0.00276 -0.02025 5 2PZ 0.00043 0.00088 -0.00009 -0.00387 -0.04875 6 2 C 1S 0.91080 -0.39342 0.01021 -0.00200 -0.14760 7 2S 0.03556 -0.00893 0.00809 -0.00032 0.38687 8 2PX -0.00292 0.00127 -0.00279 0.00004 -0.07031 9 2PY 0.00084 0.00422 -0.00272 -0.00009 0.01837 10 2PZ 0.00042 -0.00037 -0.00279 -0.00013 -0.01979 11 3 C 1S 0.01055 -0.00305 -0.99213 0.00179 -0.10723 12 2S -0.00692 0.00294 -0.03645 0.00009 0.27711 13 2PX -0.00236 0.00099 -0.00091 0.00002 0.04644 14 2PY -0.00275 0.00123 -0.00095 0.00005 0.05534 15 2PZ -0.00267 0.00111 -0.00083 -0.00003 0.05080 16 4 C 1S -0.00829 -0.01433 -0.00185 -0.99207 -0.10348 17 2S 0.00284 0.00657 -0.00008 -0.03642 0.26946 18 2PX -0.00008 0.00003 -0.00004 -0.00006 -0.00234 19 2PY -0.00110 -0.00259 -0.00007 0.00091 -0.05186 20 2PZ 0.00156 0.00349 0.00001 -0.00128 0.06732 21 5 H 1S -0.00656 0.00280 0.00016 0.00011 0.09032 22 6 H 1S -0.00007 0.00002 0.00691 -0.00001 0.06341 23 7 H 1S -0.00001 0.00014 0.00010 0.00687 0.06023 24 8 H 1S -0.00007 0.00008 0.00690 -0.00001 0.06014 25 9 H 1S 0.00276 0.00641 0.00005 -0.00007 0.08482 26 10 H 1S 0.00010 0.00009 0.00005 0.00691 0.05978 6 7 8 9 10 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.10152 0.09012 -0.09952 -0.00166 -0.01986 2 2S -0.27041 -0.27300 0.31048 0.00082 0.06394 3 2PX -0.00591 0.00529 0.01280 0.03723 -0.06203 4 2PY -0.12265 0.13759 0.12645 0.12894 -0.15092 5 2PZ 0.07831 -0.14350 0.08736 -0.07649 -0.32330 6 2 C 1S -0.09685 0.08285 0.10005 -0.01233 -0.01481 7 2S 0.25693 -0.25064 -0.31048 0.03200 0.04709 8 2PX -0.07944 -0.04245 0.01127 -0.00220 -0.08755 9 2PY -0.12237 -0.14662 0.11555 -0.14701 0.14543 10 2PZ -0.03499 -0.12717 -0.10163 -0.11148 -0.27709 11 3 C 1S -0.14033 -0.11714 -0.07011 -0.00146 0.00602 12 2S 0.37619 0.34696 0.23105 -0.00363 -0.02140 13 2PX 0.03922 -0.04100 -0.13341 0.43343 0.12001 14 2PY 0.04115 -0.05560 -0.12590 -0.02645 0.11814 15 2PZ 0.04209 -0.06218 -0.14739 -0.12100 0.02618 16 4 C 1S 0.14569 -0.11653 0.06534 -0.00030 0.00806 17 2S -0.39236 0.34347 -0.21426 -0.00520 -0.03401 18 2PX -0.00505 0.00012 0.01769 0.24605 -0.21814 19 2PY 0.03826 0.05568 -0.11415 0.00443 -0.22931 20 2PZ -0.06083 -0.08001 0.19447 0.17023 0.07984 21 5 H 1S 0.08238 -0.12622 -0.22307 -0.01318 -0.25077 22 6 H 1S 0.10353 0.16126 0.17647 0.24205 -0.03929 23 7 H 1S -0.10400 0.16108 -0.18195 -0.26325 0.07156 24 8 H 1S 0.10188 0.15302 0.18259 -0.38859 -0.11387 25 9 H 1S -0.07808 -0.13973 0.22265 -0.01514 -0.26612 26 10 H 1S -0.11010 0.15557 -0.15463 0.13961 -0.27554 11 12 13 14 15 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.00763 0.00142 -0.00298 0.00091 0.02414 2 2S -0.04170 -0.01239 -0.00723 -0.00433 -0.10467 3 2PX -0.02552 0.04469 0.01339 0.65136 0.01263 4 2PY 0.43855 0.06661 -0.00542 0.01608 0.11136 5 2PZ -0.02640 -0.18386 -0.34779 0.00998 0.00318 6 2 C 1S 0.01966 -0.00667 0.00094 -0.02047 -0.04812 7 2S -0.07978 0.01983 0.01436 0.08025 0.22101 8 2PX -0.05058 -0.11756 0.19367 0.42877 0.44599 9 2PY -0.42729 -0.04832 0.03053 -0.12686 -0.01095 10 2PZ 0.04501 -0.10303 0.35091 -0.21237 -0.19241 11 3 C 1S -0.00812 -0.00344 0.02394 -0.00519 0.01090 12 2S 0.01442 0.00391 -0.07498 0.02665 -0.04582 13 2PX 0.06422 -0.19149 -0.15963 0.00157 -0.13106 14 2PY 0.08915 0.19577 -0.24109 -0.03466 0.45285 15 2PZ 0.18683 0.26029 -0.17590 0.08542 -0.41555 16 4 C 1S -0.01147 -0.00349 -0.02139 0.00502 0.00069 17 2S 0.02419 0.00329 0.06616 -0.02298 -0.00247 18 2PX -0.22868 0.32503 0.01858 0.11044 -0.20375 19 2PY -0.16618 -0.00956 -0.18545 -0.29218 0.42875 20 2PZ 0.17743 0.20818 0.21628 -0.24091 0.31193 21 5 H 1S 0.15972 -0.07654 0.34049 -0.05885 0.07592 22 6 H 1S -0.14566 -0.32881 0.15640 -0.11346 -0.08381 23 7 H 1S 0.08188 -0.33718 -0.12568 0.13310 0.00217 24 8 H 1S -0.02456 0.19010 0.09932 0.10127 0.10844 25 9 H 1S 0.14312 -0.12988 -0.31257 0.11143 -0.05309 26 10 H 1S -0.28665 0.18708 -0.09074 -0.12615 -0.00586 16 17 18 19 20 V V V V V EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.01631 -0.00794 -0.00026 -0.14248 -0.07723 2 2S -0.07627 0.03876 -0.01224 0.86819 0.49187 3 2PX 0.03345 0.76416 0.18469 0.00448 -0.08226 4 2PY 0.09912 -0.05921 -0.34392 -0.21620 0.24603 5 2PZ 0.01438 -0.02836 -0.10130 -0.04644 0.61008 6 2 C 1S 0.03211 0.02486 0.00726 0.13320 -0.05524 7 2S -0.14979 -0.14132 -0.05115 -0.81224 0.35869 8 2PX -0.28073 -0.53410 0.17251 0.05731 0.23016 9 2PY -0.04963 0.14366 -0.35919 -0.25789 -0.22180 10 2PZ 0.17097 0.24014 0.38999 -0.10142 0.60805 11 3 C 1S -0.00049 -0.01588 0.00497 -0.10213 -0.05026 12 2S -0.00340 0.06747 -0.02725 0.64250 0.32747 13 2PX -0.10078 0.04071 -0.13703 0.10812 -0.02465 14 2PY 0.57965 0.08030 0.30098 -0.06221 0.13273 15 2PZ -0.48792 0.00196 0.20371 -0.17994 -0.04932 16 4 C 1S -0.00306 -0.00376 -0.00371 0.15139 -0.01771 17 2S 0.01206 0.01587 0.02748 -0.95287 0.12544 18 2PX 0.20091 -0.17144 -0.90014 -0.11314 0.21302 19 2PY -0.43002 0.33135 -0.27217 -0.04507 -0.08717 20 2PZ -0.28334 0.26585 -0.04754 0.09733 -0.00688 21 5 H 1S 0.20757 0.01367 -0.44260 0.39740 -0.80105 22 6 H 1S 0.06112 0.10184 0.33362 -0.53659 -0.11241 23 7 H 1S 0.00615 0.13654 -0.65340 0.44861 0.11301 24 8 H 1S -0.06419 -0.12702 -0.10237 -0.19856 -0.17109 25 9 H 1S 0.10694 -0.12046 0.21867 -0.32782 -0.85753 26 10 H 1S -0.01407 -0.14386 0.74370 0.62032 -0.18470 21 22 23 24 25 V V V V V EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.11243 0.08935 0.03096 -0.08481 0.00913 2 2S -0.72382 -0.60885 -0.18865 0.62972 -0.03684 3 2PX -0.02326 0.04639 0.00904 0.09954 0.15750 4 2PY 0.33049 -0.14084 -0.22740 0.34549 0.80093 5 2PZ -0.21079 -0.00459 0.02301 -0.51255 0.47472 6 2 C 1S -0.10053 -0.05629 0.05233 -0.12394 -0.03433 7 2S 0.64681 0.35442 -0.31554 0.90199 0.21328 8 2PX 0.06728 -0.16770 0.10838 -0.45038 -0.14163 9 2PY 0.36148 0.06039 0.10739 -0.56749 0.67672 10 2PZ 0.13109 0.36383 0.04092 -0.14402 -0.36277 11 3 C 1S -0.07257 -0.00199 -0.16612 0.07228 0.00200 12 2S 0.48251 0.01715 1.06552 -0.53628 -0.00870 13 2PX -0.55310 0.78467 -0.14780 -0.39910 0.13445 14 2PY -0.17159 -0.29088 -0.20327 -0.52155 -0.18530 15 2PZ 0.02456 -0.56747 -0.21420 -0.60233 -0.00578 16 4 C 1S 0.07888 -0.01348 -0.13098 0.06148 0.00410 17 2S -0.52726 0.09312 0.84261 -0.45643 -0.02817 18 2PX 0.07084 -0.10105 -0.13264 -0.13491 -0.55871 19 2PY -0.28034 -0.27219 0.14852 0.39762 -0.29372 20 2PZ 0.35107 0.33872 -0.21763 -0.61262 -0.26633 21 5 H 1S -0.28908 -0.37990 0.13571 -0.32860 0.41242 22 6 H 1S -0.08205 -0.75672 -0.72002 -0.22570 -0.12236 23 7 H 1S 0.51425 0.07417 -0.64798 -0.20824 -0.44710 24 8 H 1S -0.74555 0.69719 -0.64227 -0.05255 0.09709 25 9 H 1S 0.38764 0.31511 0.16275 0.01739 -0.58912 26 10 H 1S 0.39948 0.22083 -0.43344 -0.01431 0.44570 26 V EIGENVALUES -- 0.00000 1 1 C 1S -0.04196 2 2S 0.34785 3 2PX -0.06549 4 2PY 0.56821 5 2PZ -0.80531 6 2 C 1S 0.03974 7 2S -0.33020 8 2PX 0.37392 9 2PY 0.56186 10 2PZ 0.62053 11 3 C 1S -0.07060 12 2S 0.54913 13 2PX 0.53913 14 2PY 0.37033 15 2PZ 0.32856 16 4 C 1S 0.07645 17 2S -0.59666 18 2PX 0.03428 19 2PY 0.44952 20 2PZ -0.62704 21 5 H 1S -0.15811 22 6 H 1S -0.03040 23 7 H 1S -0.06025 24 8 H 1S 0.16961 25 9 H 1S 0.21506 26 10 H 1S -0.08891 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07000 2 2S -0.21368 0.81745 3 2PX -0.00374 0.02103 0.97815 4 2PY -0.00005 -0.02532 -0.01060 0.59975 5 2PZ -0.00041 0.02044 0.00474 0.00275 0.60606 6 2 C 1S 0.02023 -0.05502 0.02034 0.09927 0.00460 7 2S -0.05427 0.09340 -0.10539 -0.27737 -0.02489 8 2PX 0.00747 -0.03942 -0.08050 0.04052 -0.00805 9 2PY -0.10230 0.29684 -0.03622 -0.46068 -0.01632 10 2PZ 0.00163 -0.01282 0.05101 0.00204 -0.00362 11 3 C 1S -0.00434 0.01346 -0.01426 -0.01919 -0.00831 12 2S 0.01191 -0.03094 0.06736 0.06049 0.03571 13 2PX 0.00345 -0.00418 0.02427 0.02363 0.02124 14 2PY 0.02612 -0.11189 -0.00760 0.11072 0.02231 15 2PZ -0.00265 0.02567 0.07597 -0.00188 0.00393 16 4 C 1S 0.02676 -0.06710 0.00125 -0.06529 0.09711 17 2S -0.06773 0.09018 -0.00649 0.15499 -0.24962 18 2PX 0.00041 -0.00247 0.15619 -0.01789 -0.00835 19 2PY 0.07101 -0.18009 -0.18159 -0.10469 0.25084 20 2PZ -0.09269 0.23068 -0.13715 0.23453 -0.28319 21 5 H 1S 0.02740 -0.11636 -0.01056 0.11089 -0.04937 22 6 H 1S -0.00894 0.03676 0.00103 -0.04954 -0.00043 23 7 H 1S 0.02443 -0.08098 0.11607 -0.04477 0.09995 24 8 H 1S 0.00255 -0.01110 -0.01260 0.01331 -0.00288 25 9 H 1S -0.10847 0.27708 0.05887 0.23308 0.49540 26 10 H 1S 0.02718 -0.09432 -0.11325 -0.07377 0.07248 6 7 8 9 10 6 2 C 1S 2.07117 7 2S -0.22292 0.87640 8 2PX -0.02636 0.17485 0.89021 9 2PY 0.00333 0.00177 -0.03996 0.59452 10 2PZ 0.01254 -0.06162 -0.12842 0.01839 0.67350 11 3 C 1S 0.02542 -0.06082 0.07208 0.06393 0.07265 12 2S -0.06169 0.06293 -0.19345 -0.14896 -0.19349 13 2PX -0.06459 0.15290 -0.11503 -0.15406 -0.17720 14 2PY -0.06933 0.17476 -0.16900 -0.11290 -0.20173 15 2PZ -0.05812 0.12981 -0.20127 -0.15739 -0.11719 16 4 C 1S -0.00480 0.01617 0.00013 0.02012 -0.01173 17 2S 0.01412 -0.04349 -0.00309 -0.06496 0.05178 18 2PX 0.00303 -0.02127 -0.03926 -0.00674 0.00646 19 2PY -0.02882 0.13180 0.03895 0.10334 -0.04174 20 2PZ 0.00101 0.01503 0.02335 -0.02600 0.01732 21 5 H 1S -0.10263 0.25204 0.10593 -0.21022 0.51323 22 6 H 1S 0.02833 -0.11269 -0.03285 0.07985 0.11995 23 7 H 1S 0.00639 -0.02922 -0.00805 -0.01609 0.01049 24 8 H 1S 0.02114 -0.05147 0.16068 0.03732 0.00935 25 9 H 1S 0.02778 -0.11202 0.00628 -0.12118 -0.05624 26 10 H 1S -0.01303 0.05745 0.00596 0.05422 -0.01475 11 12 13 14 15 11 3 C 1S 2.07035 12 2S -0.21244 0.80737 13 2PX -0.00039 -0.00848 0.61372 14 2PY 0.00090 -0.02255 -0.05162 0.82809 15 2PZ -0.00431 0.00995 0.04156 -0.18807 0.78117 16 4 C 1S -0.00122 0.00400 0.00236 0.00401 0.00053 17 2S 0.00422 -0.01404 -0.00904 -0.01357 -0.00486 18 2PX -0.00365 0.01265 -0.00040 0.02060 0.00199 19 2PY 0.00004 -0.00390 0.00509 -0.00710 0.00160 20 2PZ 0.00440 -0.02046 -0.01190 -0.02102 -0.00621 21 5 H 1S 0.03011 -0.12016 -0.07645 0.01952 -0.14980 22 6 H 1S -0.10979 0.28257 0.22089 -0.29497 -0.39890 23 7 H 1S -0.00244 0.01325 0.00833 0.00073 0.01486 24 8 H 1S -0.11038 0.28322 -0.53360 -0.02661 0.07357 25 9 H 1S -0.01475 0.05725 0.03807 0.05478 0.02064 26 10 H 1S 0.00147 -0.00857 -0.00495 0.00519 -0.01426 16 17 18 19 20 16 4 C 1S 2.06990 17 2S -0.21029 0.79687 18 2PX 0.00037 -0.00136 0.64848 19 2PY -0.00075 0.01814 -0.09132 0.82781 20 2PZ 0.00009 -0.01691 -0.06619 0.16571 0.72085 21 5 H 1S -0.01725 0.06619 -0.00159 -0.05845 0.04980 22 6 H 1S -0.00050 0.00482 0.00143 -0.00335 0.00187 23 7 H 1S -0.11023 0.28341 -0.41225 -0.00961 -0.35421 24 8 H 1S 0.00002 -0.00084 -0.00552 0.00734 0.00775 25 9 H 1S 0.02864 -0.10449 0.01697 -0.02599 -0.15906 26 10 H 1S -0.11026 0.28529 0.41915 0.33429 -0.09087 21 22 23 24 25 21 5 H 1S 0.63381 22 6 H 1S 0.04616 0.60561 23 7 H 1S -0.00791 -0.00397 0.60422 24 8 H 1S -0.00593 -0.16048 -0.00233 0.60475 25 9 H 1S -0.06609 -0.02547 0.07162 -0.00200 0.61696 26 10 H 1S -0.02211 0.00342 -0.16222 0.00125 -0.02734 26 26 10 H 1S 0.60475 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07000 2 2S -0.05307 0.81745 3 2PX 0.00000 0.00000 0.97815 4 2PY 0.00000 0.00000 0.00000 0.59975 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60606 6 2 C 1S 0.00000 -0.00165 0.00000 -0.00496 0.00000 7 2S -0.00163 0.02991 0.00000 0.09820 0.00000 8 2PX 0.00000 0.00000 -0.01447 0.00000 0.00000 9 2PY -0.00511 0.10510 0.00000 0.14768 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00065 11 3 C 1S 0.00000 0.00002 0.00001 0.00005 0.00001 12 2S 0.00001 -0.00148 -0.00148 -0.00394 -0.00079 13 2PX 0.00000 -0.00009 0.00020 -0.00078 -0.00024 14 2PY 0.00007 -0.00729 0.00025 -0.00864 -0.00073 15 2PZ 0.00000 0.00057 -0.00085 0.00006 0.00003 16 4 C 1S 0.00000 -0.00284 0.00000 -0.00269 -0.00552 17 2S -0.00287 0.03525 0.00000 0.03697 0.08209 18 2PX 0.00000 0.00000 0.03649 0.00000 0.00000 19 2PY -0.00293 0.04296 0.00000 -0.00418 0.06700 20 2PZ -0.00527 0.07586 0.00000 0.06264 0.03813 21 5 H 1S 0.00014 -0.01070 -0.00010 -0.01185 -0.00261 22 6 H 1S 0.00000 0.00032 0.00000 0.00061 0.00000 23 7 H 1S 0.00014 -0.00819 -0.00604 -0.00240 -0.01061 24 8 H 1S 0.00000 -0.00016 0.00017 -0.00024 0.00001 25 9 H 1S -0.00685 0.13697 0.00000 0.04663 0.21036 26 10 H 1S 0.00016 -0.00978 -0.00616 -0.00635 -0.00616 6 7 8 9 10 6 2 C 1S 2.07117 7 2S -0.05536 0.87640 8 2PX 0.00000 0.00000 0.89021 9 2PY 0.00000 0.00000 0.00000 0.59452 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.67350 11 3 C 1S 0.00000 -0.00258 -0.00290 -0.00264 -0.00292 12 2S -0.00261 0.02459 0.04498 0.03553 0.04500 13 2PX -0.00260 0.03556 -0.00569 0.02910 0.03263 14 2PY -0.00286 0.04168 0.03192 -0.00450 0.03810 15 2PZ -0.00234 0.03019 0.03706 0.02973 -0.00580 16 4 C 1S 0.00000 0.00002 0.00000 0.00005 0.00001 17 2S 0.00002 -0.00208 0.00000 -0.00423 -0.00161 18 2PX 0.00000 0.00000 -0.00076 0.00000 0.00000 19 2PY 0.00007 -0.00859 0.00000 -0.00806 -0.00194 20 2PZ 0.00000 0.00047 0.00000 -0.00121 -0.00005 21 5 H 1S -0.00648 0.12459 0.00781 0.04206 0.21462 22 6 H 1S 0.00017 -0.01169 0.00071 -0.00688 -0.01183 23 7 H 1S 0.00000 -0.00043 0.00005 -0.00029 -0.00014 24 8 H 1S 0.00012 -0.00521 -0.01798 -0.00200 -0.00036 25 9 H 1S 0.00014 -0.01030 0.00000 -0.01295 -0.00301 26 10 H 1S 0.00000 0.00050 0.00002 0.00067 0.00009 11 12 13 14 15 11 3 C 1S 2.07035 12 2S -0.05276 0.80737 13 2PX 0.00000 0.00000 0.61372 14 2PY 0.00000 0.00000 0.00000 0.82809 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.78117 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00014 -0.00004 -0.00022 0.00001 18 2PX 0.00000 -0.00005 0.00000 -0.00015 0.00000 19 2PY 0.00000 0.00006 -0.00004 0.00018 0.00000 20 2PZ 0.00000 -0.00003 -0.00001 -0.00006 -0.00002 21 5 H 1S 0.00024 -0.01533 -0.00570 0.00051 -0.02061 22 6 H 1S -0.00699 0.14018 0.04090 0.07505 0.13949 23 7 H 1S 0.00000 0.00011 0.00000 0.00001 -0.00006 24 8 H 1S -0.00703 0.14057 0.24802 0.00104 0.00457 25 9 H 1S 0.00000 0.00043 0.00011 0.00056 0.00013 26 10 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 16 17 18 19 20 16 4 C 1S 2.06990 17 2S -0.05223 0.79687 18 2PX 0.00000 0.00000 0.64848 19 2PY 0.00000 0.00000 0.00000 0.82781 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.72085 21 5 H 1S 0.00000 0.00040 0.00000 0.00047 0.00030 22 6 H 1S 0.00000 0.00001 0.00000 0.00002 0.00000 23 7 H 1S -0.00702 0.14066 0.15362 -0.00037 0.10084 24 8 H 1S 0.00000 0.00000 0.00002 -0.00003 0.00001 25 9 H 1S 0.00018 -0.01128 0.00000 0.00056 -0.02158 26 10 H 1S -0.00702 0.14153 0.15853 0.08505 0.01057 21 22 23 24 25 21 5 H 1S 0.63381 22 6 H 1S 0.00141 0.60561 23 7 H 1S -0.00001 -0.00001 0.60422 24 8 H 1S -0.00024 -0.02492 -0.00001 0.60475 25 9 H 1S -0.00378 -0.00003 0.00165 -0.00001 0.61696 26 10 H 1S -0.00003 0.00000 -0.02519 0.00000 -0.00100 26 26 10 H 1S 0.60475 Gross orbital populations: 1 1 1 C 1S 1.99278 2 2S 1.14913 3 2PX 0.98617 4 2PY 0.94657 5 2PZ 0.97638 6 2 C 1S 1.99282 7 2S 1.16424 8 2PX 0.97096 9 2PY 0.93656 10 2PZ 0.97563 11 3 C 1S 1.99285 12 2S 1.16021 13 2PX 0.98505 14 2PY 0.99300 15 2PZ 0.99334 16 4 C 1S 1.99284 17 2S 1.15911 18 2PX 0.99616 19 2PY 0.99804 20 2PZ 0.98144 21 5 H 1S 0.94892 22 6 H 1S 0.94213 23 7 H 1S 0.94051 24 8 H 1S 0.94108 25 9 H 1S 0.94389 26 10 H 1S 0.94016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965267 0.352424 -0.025024 0.451078 -0.025118 0.000930 2 C 0.352424 4.995077 0.418614 -0.027894 0.382592 -0.029515 3 C -0.025024 0.418614 4.995175 -0.000500 -0.040896 0.388631 4 C 0.451078 -0.027894 -0.000500 4.959457 0.001178 0.000030 5 H -0.025118 0.382592 -0.040896 0.001178 0.633815 0.001410 6 H 0.000930 -0.029515 0.388631 0.000030 0.001410 0.605605 7 H -0.027110 -0.000801 0.000057 0.387727 -0.000012 -0.000012 8 H -0.000213 -0.025426 0.387166 -0.000017 -0.000243 -0.024923 9 H 0.387107 -0.026126 0.001234 -0.032120 -0.003782 -0.000026 10 H -0.028302 0.001274 0.000000 0.388660 -0.000029 0.000002 7 8 9 10 1 C -0.027110 -0.000213 0.387107 -0.028302 2 C -0.000801 -0.025426 -0.026126 0.001274 3 C 0.000057 0.387166 0.001234 0.000000 4 C 0.387727 -0.000017 -0.032120 0.388660 5 H -0.000012 -0.000243 -0.003782 -0.000029 6 H -0.000012 -0.024923 -0.000026 0.000002 7 H 0.604217 -0.000012 0.001654 -0.025194 8 H -0.000012 0.604749 -0.000007 0.000000 9 H 0.001654 -0.000007 0.616962 -0.001001 10 H -0.025194 0.000000 -0.001001 0.604746 Mulliken atomic charges: 1 1 C -0.051038 2 C -0.040218 3 C -0.124457 4 C -0.127599 5 H 0.051084 6 H 0.057867 7 H 0.059487 8 H 0.058924 9 H 0.056105 10 H 0.059843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005068 2 C 0.010866 3 C -0.007665 4 C -0.008269 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 318.3163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2142 Y= 0.0032 Z= 0.1158 Tot= 0.2435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3743 YY= -23.8401 ZZ= -23.1737 XY= 0.2571 XZ= -0.1733 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0884 YY= -0.3774 ZZ= 0.2890 XY= 0.2571 XZ= -0.1733 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3974 YYY= -0.0623 ZZZ= -5.3265 XYY= 6.0056 XXY= 0.2491 XXZ= -2.7642 XZZ= 5.1212 YZZ= -0.0686 YYZ= -2.8361 XYZ= 0.2733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.4709 YYYY= -271.5148 ZZZZ= -80.3367 XXXY= -23.8786 XXXZ= -4.9926 YYYX= -25.5240 YYYZ= 11.2597 ZZZX= -4.3406 ZZZY= 10.9697 XXYY= -52.5726 XXZZ= -23.8956 YYZZ= -55.3874 XXYZ= 1.8296 YYXZ= -2.2059 ZZXY= -9.6723 N-N= 1.035781010216D+02 E-N=-1.128222409980D+03 KE= 3.053372875679D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.62803 2 O 0.00000 15.65033 3 O 0.00000 15.63855 4 O 0.00000 15.63892 5 O 0.00000 1.41186 6 O 0.00000 1.45272 7 O 0.00000 1.27048 8 O 0.00000 1.20931 9 O 0.00000 0.98062 10 O 0.00000 0.96553 11 O 0.00000 1.20187 12 O 0.00000 1.00964 13 O 0.00000 1.21174 14 O 0.00000 1.34517 15 O 0.00000 1.54310 16 V 0.00000 1.56874 17 V 0.00000 1.75382 18 V 0.00000 2.32999 19 V 0.00000 2.86391 20 V 0.00000 2.19747 21 V 0.00000 2.59278 22 V 0.00000 2.51145 23 V 0.00000 2.51987 24 V 0.00000 3.29015 25 V 0.00000 2.68074 26 V 0.00000 3.35172 Total kinetic energy from orbitals= 1.523157459397D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Dec 11 18:25:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole =-8.42578377D-02 1.26857479D-03 4.55709388D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012098452 0.128493957 0.059502114 2 6 0.046881218 -0.084151118 0.081682918 3 6 -0.113712919 -0.078630053 -0.088659093 4 6 0.008605015 0.025530832 -0.044936854 5 1 0.033589199 0.004678197 0.003007534 6 1 0.002277677 -0.008375080 0.005667431 7 1 0.019933546 -0.049121537 -0.039317871 8 1 -0.005967202 0.005274293 -0.010949095 9 1 0.042464674 0.001864206 0.002258073 10 1 -0.021972757 0.054436305 0.031744842 ------------------------------------------------------------------- Cartesian Forces: Max 0.128493957 RMS 0.050970458 Leave Link 716 at Thu Dec 11 18:25:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.168994639 RMS 0.047724938 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00869 0.01848 0.02431 0.02767 0.02767 Eigenvalues --- 0.02767 0.02767 0.14921 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22498 Eigenvalues --- 0.33205 0.35539 0.35539 0.35902 0.35902 Eigenvalues --- 0.35950 0.35950 0.55301 0.553011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 60.58 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.054 Iteration 1 RMS(Cart)= 0.08043594 RMS(Int)= 0.00454487 Iteration 2 RMS(Cart)= 0.00483973 RMS(Int)= 0.00001792 Iteration 3 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81992 0.16132 0.00000 0.02611 0.02611 2.84603 R2 2.54865 0.06050 0.00000 0.00588 0.00588 2.55453 R3 2.04808 0.00286 0.00000 0.00043 0.00043 2.04851 R4 2.54865 0.16899 0.00000 0.01642 0.01642 2.56508 R5 2.04808 0.00592 0.00000 0.00089 0.00089 2.04897 R6 2.04235 0.00130 0.00000 0.00019 0.00019 2.04254 R7 2.04159 0.00394 0.00000 0.00059 0.00059 2.04218 R8 2.04159 0.00398 0.00000 0.00060 0.00060 2.04219 R9 2.04235 0.00384 0.00000 0.00057 0.00057 2.04292 A1 2.19829 -0.01276 0.00000 -0.00312 -0.00314 2.19515 A2 2.01111 0.00701 0.00000 0.00177 0.00175 2.01286 A3 2.07379 0.00575 0.00000 0.00135 0.00133 2.07512 A4 2.19829 -0.03266 0.00000 -0.00748 -0.00747 2.19082 A5 2.01111 0.00041 0.00000 -0.00105 -0.00105 2.01006 A6 1.92796 0.02845 0.00000 0.00906 0.00906 1.93701 A7 2.11495 -0.00406 0.00000 -0.00136 -0.00136 2.11359 A8 2.13930 0.00744 0.00000 0.00250 0.00250 2.14180 A9 2.02894 -0.00338 0.00000 -0.00114 -0.00114 2.02780 A10 2.13930 -0.00220 0.00000 -0.00074 -0.00074 2.13856 A11 2.11495 0.00622 0.00000 0.00209 0.00209 2.11704 A12 2.02894 -0.00402 0.00000 -0.00135 -0.00135 2.02759 D1 -0.78540 -0.01183 0.00000 -0.08886 -0.08885 -0.87425 D2 2.96706 -0.01544 0.00000 -0.09313 -0.09313 2.87393 D3 2.35619 -0.01588 0.00000 -0.10064 -0.10064 2.25556 D4 -0.17453 -0.01949 0.00000 -0.10491 -0.10492 -0.27945 D5 1.22173 -0.05860 0.00000 -0.11580 -0.11580 1.10593 D6 -1.91986 -0.06030 0.00000 -0.11911 -0.11911 -2.03897 D7 -1.91986 -0.05442 0.00000 -0.10364 -0.10364 -2.02350 D8 1.22173 -0.05612 0.00000 -0.10694 -0.10694 1.11479 D9 1.91986 0.01062 0.00000 0.01648 0.01648 1.93634 D10 -1.22173 0.01186 0.00000 0.01889 0.01890 -1.20284 D11 -1.80867 0.00711 0.00000 0.01796 0.01795 -1.79072 D12 1.33292 0.00836 0.00000 0.02037 0.02037 1.35329 Item Value Threshold Converged? Maximum Force 0.168995 0.000450 NO RMS Force 0.047725 0.000300 NO Maximum Displacement 0.198871 0.001800 NO RMS Displacement 0.080524 0.001200 NO Predicted change in Energy=-3.931817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:25:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003922 0.750633 0.572614 2 6 0 0.013766 -0.755267 0.560493 3 6 0 -0.801193 -1.547654 -0.181426 4 6 0 0.021894 1.550018 -0.517195 5 1 0 0.248289 -1.221320 1.510986 6 1 0 -0.414359 -2.130191 -1.005613 7 1 0 -0.769442 1.554960 -1.253152 8 1 0 -1.861585 -1.634831 0.007865 9 1 0 -0.052260 1.205954 1.555192 10 1 0 0.844724 2.227699 -0.697218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506053 0.000000 3 C 2.546830 1.357380 0.000000 4 C 1.351801 2.544762 3.222698 0.000000 5 H 2.198352 1.084271 2.017960 3.441668 0.000000 6 H 3.310349 2.127533 1.080868 3.738022 2.756523 7 H 2.136910 3.039715 3.282654 1.080680 4.047711 8 H 3.075759 2.143822 1.080677 3.737171 2.623344 9 H 1.084026 2.200039 3.340524 2.102062 2.446210 10 H 2.124711 3.342217 4.150708 1.081069 4.138554 6 7 8 9 10 6 H 0.000000 7 H 3.710485 0.000000 8 H 1.834934 3.599682 0.000000 9 H 4.221220 2.919409 3.706472 0.000000 10 H 4.546604 1.834985 4.768689 2.630949 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 21.1121066 5.1709352 4.4296102 Leave Link 202 at Thu Dec 11 18:25:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0896264296 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:25:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.927D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:25:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:25:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.133955819383 Leave Link 401 at Thu Dec 11 18:25:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:25:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.001062 CU -0.000417 UV -0.001369 TOTAL -152.847831 ITN= 1 MaxIt= 64 E= -152.8449828276 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8495439788 DE=-4.56D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8507715748 DE=-1.23D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8511595208 DE=-3.88D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8512943524 DE=-1.35D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8513444820 DE=-5.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8513643950 DE=-1.99D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8513728632 DE=-8.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8513767091 DE=-3.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8513785571 DE=-1.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8513794838 DE=-9.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8513799617 DE=-4.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8513802116 DE=-2.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8513803428 DE=-1.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8513804111 DE=-6.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8513804462 DE=-3.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8513804635 DE=-1.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8513804718 DE=-8.21D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9184638353 ( 1) 0.6737683 ( 3)-0.5469908 ( 10) 0.2954726 ( 16)-0.1999927 ( 20) 0.1755585 ( 12)-0.1704822 ( 6)-0.1439706 ( 5) 0.1263162 ( 2) 0.0984505 ( 14) 0.0762144 ( 17) 0.0578918 ( 4) 0.0434248 ( 19)-0.0306714 ( 7) 0.0204027 ( 8) 0.0163630 ( 9)-0.0144934 ( 18) 0.0138649 ( 11)-0.0095206 ( 15)-0.0086436 ( 13)-0.0061057 ( ( 2) EIGENVALUE -152.8513804753 ( 4) 0.5034174 ( 7) 0.4453933 ( 5) 0.3814545 ( 6)-0.3682855 ( 13)-0.2690770 ( 18) 0.2455834 ( 14) 0.2130308 ( 17) 0.1901900 ( 2)-0.1368792 ( 10)-0.1060065 ( 3) 0.0858403 ( 12) 0.0740292 ( 1)-0.0724967 ( 19) 0.0485300 ( 16) 0.0344941 ( 9)-0.0240786 ( 20)-0.0196662 ( 8) 0.0115045 ( 11)-0.0079933 ( 15) 0.0004586 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.126222D+01 2 -0.206260D+00 0.106648D+01 3 0.108110D+00 -0.314808D-01 0.982610D+00 4 0.336456D-01 -0.239292D+00 0.625339D-01 0.688686D+00 Density Matrix for State 1 1 2 3 4 1 0.170396D+01 2 0.206259D+00 0.116557D+01 3 -0.108109D+00 0.314813D-01 0.838300D+00 4 -0.336462D-01 0.239291D+00 -0.625342D-01 0.292172D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.148309D+01 2 -0.244336D-06 0.111603D+01 3 0.651834D-06 0.220822D-06 0.910455D+00 4 -0.304548D-06 -0.415661D-06 -0.171203D-06 0.490429D+00 MCSCF converged. Leave Link 510 at Thu Dec 11 18:25:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:25:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:25:44 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0670834 Derivative Coupling -0.0055769512 0.0648698363 -0.0279144386 -0.0138585393 -0.0402809648 -0.0074786991 -0.0076879462 0.0012484842 0.0058616463 0.0029429058 -0.0262376634 0.0344993786 0.0093317285 -0.0009180947 -0.0038372516 0.0018918274 -0.0031856969 0.0033628877 0.0099334215 -0.0162772344 -0.0117480280 -0.0014960979 0.0030443662 -0.0040224553 0.0148603354 0.0011667894 0.0005755575 -0.0103406838 0.0165701782 0.0107014024 Unscaled Gradient Difference -0.0064292490 -0.0816186634 -0.0063845357 -0.0267269458 0.0936941291 0.0044638735 0.0229540940 -0.0062289305 -0.0106921558 -0.0094589775 -0.0067220579 0.0072591746 -0.0046770109 0.0021520205 0.0020208440 -0.0019241068 -0.0034856883 0.0007645260 0.0019987126 -0.0021040524 -0.0024753105 0.0012491770 0.0040818656 0.0007216361 0.0235650061 -0.0006620790 0.0019373933 -0.0005506998 0.0008934564 0.0023845547 Gradient of iOther State 0.0081726021 0.1380483284 -0.0966253886 -0.0444279126 -0.1465017282 -0.0899470353 0.0654028967 0.0832015277 0.1015639699 0.0079443875 -0.0652694249 0.0950097316 -0.0095501625 -0.0094485966 -0.0100823184 0.0035143234 0.0062763051 -0.0002790563 -0.0069052962 0.0092556642 0.0100758346 0.0010548340 -0.0053760231 0.0014460780 -0.0312500007 0.0004577373 -0.0045705054 0.0060443282 -0.0106437897 -0.0065913101 Gradient of iVec State. 0.0017433530 0.0564296649 -0.1030099244 -0.0711548583 -0.0528075991 -0.0854831618 0.0883569907 0.0769725971 0.0908718140 -0.0015145900 -0.0719914829 0.1022689062 -0.0142271734 -0.0072965761 -0.0080614744 0.0015902167 0.0027906168 0.0004854698 -0.0049065836 0.0071516118 0.0076005240 0.0023040110 -0.0012941576 0.0021677141 -0.0076849945 -0.0002043417 -0.0026331121 0.0054936285 -0.0097503333 -0.0042067554 The angle between DerCp and UGrDif has cos=-0.587 and it is: 2.198 rad or :125.95 degrees. The length**2 of DerCp is:0.0102 and GrDif is:0.0178 But the length of DerCp is:0.1012 and GrDif is:0.1333 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1012) and UGrDif(L=0.1333) is 125.95 degs Angle of Force (L=0.2594) and UGrDif(L=0.1333) is 99.66 degs Angle of Force (L=0.2594) and DerCp (L=0.1012) is 55.45 degs Angle of UGrDif(L=0.1333) and DerCp (L=0.1012) is 125.95 degs Angle of UGrDif(L=0.1333) and Force (L=0.2070) is 90.00 degs Angle of Dercpl(L=0.1012) and Force (L=0.2070) is 90.00 degs Projected Gradient of iVec State. 0.0151169083 -0.0224090017 -0.0487245662 -0.0326486186 -0.0249516999 -0.0739679986 0.0911856510 0.0777401917 0.0853750613 -0.0022676200 -0.0206132734 0.0354875261 -0.0290334873 -0.0066697797 -0.0020209394 -0.0009327554 0.0103382716 -0.0060520862 -0.0240901300 0.0380119497 0.0303431444 0.0044328750 -0.0088752631 0.0091849337 -0.0464760220 -0.0020177308 -0.0046381723 0.0247131990 -0.0405536646 -0.0249869027 Projected Ivec Gradient: RMS= 0.03778 MAX= 0.09119 SCoeff= 1.00645579269172 Scaled Projected Gradient of iVec State. 0.0086461534 -0.1045545782 -0.0551503192 -0.0595481080 0.0693472991 -0.0694753073 0.1142879319 0.0714710485 0.0746138791 -0.0117876626 -0.0273787275 0.0427935645 -0.0337406920 -0.0045038662 0.0000129507 -0.0028692838 0.0068300805 -0.0052826246 -0.0220785141 0.0358943140 0.0278518538 0.0056901164 -0.0047670458 0.0099112286 -0.0227588851 -0.0026840841 -0.0026882717 0.0241589440 -0.0396544402 -0.0225869538 Leave Link 1003 at Thu Dec 11 18:25:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008646153 0.104554578 0.055150319 2 6 0.059548108 -0.069347299 0.069475307 3 6 -0.114287932 -0.071471049 -0.074613879 4 6 0.011787663 0.027378728 -0.042793564 5 1 0.033740692 0.004503866 -0.000012951 6 1 0.002869284 -0.006830080 0.005282625 7 1 0.022078514 -0.035894314 -0.027851854 8 1 -0.005690116 0.004767046 -0.009911229 9 1 0.022758885 0.002684084 0.002688272 10 1 -0.024158944 0.039654440 0.022586954 ------------------------------------------------------------------- Cartesian Forces: Max 0.114287932 RMS 0.045030305 Leave Link 716 at Thu Dec 11 18:25:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156594472 RMS 0.042178566 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- 0.00499 0.01817 0.02434 0.02753 0.02768 Eigenvalues --- 0.02768 0.10611 0.15006 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16102 0.22074 0.22393 Eigenvalues --- 0.35537 0.35539 0.35869 0.35902 0.35935 Eigenvalues --- 0.35950 0.41616 0.54426 0.554911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 72.32 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.024 Iteration 1 RMS(Cart)= 0.08359091 RMS(Int)= 0.00314174 Iteration 2 RMS(Cart)= 0.00385249 RMS(Int)= 0.00003977 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00003947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84603 0.13826 0.00000 0.01492 0.01492 2.86095 R2 2.55453 0.05722 0.00000 0.00497 0.00497 2.55950 R3 2.04851 0.00257 0.00000 0.00030 0.00030 2.04881 R4 2.56508 0.15659 0.00000 0.01291 0.01291 2.57798 R5 2.04897 0.00531 0.00000 0.00062 0.00062 2.04960 R6 2.04254 0.00075 0.00000 -0.00006 -0.00006 2.04249 R7 2.04218 0.00341 0.00000 0.00035 0.00035 2.04253 R8 2.04219 0.00265 0.00000 -0.00001 -0.00001 2.04218 R9 2.04292 0.00265 0.00000 0.00004 0.00004 2.04296 A1 2.19515 -0.00910 0.00000 -0.00046 -0.00059 2.19457 A2 2.01286 0.00542 0.00000 0.00059 0.00046 2.01331 A3 2.07512 0.00361 0.00000 -0.00043 -0.00056 2.07456 A4 2.19082 -0.03494 0.00000 -0.00998 -0.00999 2.18083 A5 2.01006 0.00286 0.00000 0.00015 0.00014 2.01020 A6 1.93701 0.02755 0.00000 0.00642 0.00641 1.94343 A7 2.11359 -0.00498 0.00000 -0.00233 -0.00233 2.11125 A8 2.14180 0.00760 0.00000 0.00269 0.00269 2.14449 A9 2.02780 -0.00263 0.00000 -0.00037 -0.00037 2.02743 A10 2.13856 -0.00245 0.00000 -0.00101 -0.00101 2.13755 A11 2.11704 0.00527 0.00000 0.00113 0.00113 2.11817 A12 2.02759 -0.00283 0.00000 -0.00013 -0.00014 2.02745 D1 -0.87425 -0.01397 0.00000 -0.13013 -0.13011 -1.00437 D2 2.87393 -0.01598 0.00000 -0.12620 -0.12620 2.74773 D3 2.25556 -0.02010 0.00000 -0.16062 -0.16062 2.09494 D4 -0.27945 -0.02210 0.00000 -0.15669 -0.15670 -0.43615 D5 1.10593 -0.04643 0.00000 -0.04757 -0.04756 1.05836 D6 -2.03897 -0.04818 0.00000 -0.05116 -0.05116 -2.09013 D7 -2.02350 -0.04012 0.00000 -0.01609 -0.01610 -2.03959 D8 1.11479 -0.04186 0.00000 -0.01968 -0.01969 1.09510 D9 1.93634 0.00986 0.00000 0.01348 0.01349 1.94983 D10 -1.20284 0.01134 0.00000 0.01732 0.01733 -1.18551 D11 -1.79072 0.00566 0.00000 0.00814 0.00813 -1.78259 D12 1.35329 0.00714 0.00000 0.01198 0.01197 1.36526 Item Value Threshold Converged? Maximum Force 0.156594 0.000450 NO RMS Force 0.042179 0.000300 NO Maximum Displacement 0.205872 0.001800 NO RMS Displacement 0.083806 0.001200 NO Predicted change in Energy=-2.181309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:25:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018452 0.752138 0.560844 2 6 0 0.033097 -0.760692 0.533892 3 6 0 -0.827099 -1.559750 -0.160830 4 6 0 0.050868 1.565462 -0.519981 5 1 0 0.344467 -1.228344 1.461636 6 1 0 -0.488763 -2.133172 -1.012257 7 1 0 -0.675312 1.531016 -1.319563 8 1 0 -1.873138 -1.656397 0.093586 9 1 0 -0.161203 1.194432 1.540362 10 1 0 0.841449 2.295306 -0.625143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513949 0.000000 3 C 2.553341 1.364210 0.000000 4 C 1.354431 2.553813 3.266002 0.000000 5 H 2.205776 1.084601 2.028495 3.437784 0.000000 6 H 3.319767 2.132279 1.080838 3.770071 2.762812 7 H 2.138701 3.031347 3.304321 1.080673 4.048343 8 H 3.075586 2.151717 1.080863 3.802452 2.640560 9 H 1.084186 2.207544 3.304996 2.104198 2.476236 10 H 2.127760 3.366886 4.226240 1.081088 4.125258 6 7 8 9 10 6 H 0.000000 7 H 3.681781 0.000000 8 H 1.834856 3.686648 0.000000 9 H 4.206674 2.925195 3.626446 0.000000 10 H 4.640123 1.834918 4.847836 2.628050 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 21.5326604 5.0538809 4.3847223 Leave Link 202 at Thu Dec 11 18:25:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7243086200 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:25:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.954D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:25:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:25:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.129897587858 Leave Link 401 at Thu Dec 11 18:25:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:25:47 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000954 CU -0.000734 UV -0.001264 TOTAL -152.852395 ITN= 1 MaxIt= 64 E= -152.8494436665 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8541280309 DE=-4.68D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8552914087 DE=-1.16D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8556584502 DE=-3.67D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8557906568 DE=-1.32D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8558432919 DE=-5.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8558661893 DE=-2.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8558769650 DE=-1.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8558823754 DE=-5.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8558852274 DE=-2.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8558867828 DE=-1.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8558876501 DE=-8.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8558881409 DE=-4.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8558884210 DE=-2.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8558885820 DE=-1.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8558886748 DE=-9.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8558887286 DE=-5.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8558887598 DE=-3.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8558887779 DE=-1.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8558887885 DE=-1.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8558887947 DE=-6.19D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9150987039 ( 1) 0.6796218 ( 3)-0.5423182 ( 10) 0.3092837 ( 16)-0.2091912 ( 12)-0.1818337 ( 20) 0.1809350 ( 6)-0.1183950 ( 5) 0.0896212 ( 2) 0.0747035 ( 14) 0.0686154 ( 17) 0.0459182 ( 7)-0.0453494 ( 13) 0.0277277 ( 19)-0.0239873 ( 4)-0.0168917 ( 9)-0.0136490 ( 8) 0.0127613 ( 11)-0.0122812 ( 18)-0.0096973 ( 15)-0.0077665 ( ( 2) EIGENVALUE -152.8558887983 ( 4) 0.4898845 ( 7) 0.4329664 ( 5) 0.4091915 ( 6)-0.3873135 ( 13)-0.2661708 ( 18) 0.2413805 ( 14) 0.2322789 ( 17) 0.2060980 ( 2)-0.1463929 ( 19) 0.0526479 ( 3) 0.0491371 ( 1)-0.0305022 ( 9)-0.0250434 ( 8) 0.0209204 ( 12) 0.0191678 ( 16) 0.0188284 ( 10)-0.0098734 ( 11)-0.0078098 ( 15)-0.0062809 ( 20)-0.0055149 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.126263D+01 2 -0.127296D+00 0.106491D+01 3 -0.300555D-02 -0.279753D-01 0.972425D+00 4 0.258808D-01 -0.135552D+00 -0.210207D-01 0.700034D+00 Density Matrix for State 1 1 2 3 4 1 0.169168D+01 2 0.127296D+00 0.117784D+01 3 0.300557D-02 0.279753D-01 0.824519D+00 4 -0.258809D-01 0.135551D+00 0.210207D-01 0.305962D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.147715D+01 2 -0.928918D-07 0.112138D+01 3 0.111937D-07 -0.145353D-07 0.898472D+00 4 -0.509686D-07 -0.479928D-07 0.209004D-08 0.502998D+00 MCSCF converged. Leave Link 510 at Thu Dec 11 18:25:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:25:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:25:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0592099 Derivative Coupling -0.0040566113 0.0655919733 -0.0270787282 -0.0113208856 -0.0420460942 -0.0098438516 -0.0101307478 0.0011697808 0.0081353832 0.0034656665 -0.0260057300 0.0349408767 0.0111716837 -0.0007165937 -0.0054802868 0.0024871571 -0.0030510603 0.0034663549 0.0113591340 -0.0151047168 -0.0103584206 -0.0019020382 0.0029225417 -0.0042768037 0.0107333917 0.0019898953 0.0011558603 -0.0118067500 0.0152500038 0.0093396160 Unscaled Gradient Difference -0.0075691055 -0.0357793464 -0.0223554225 -0.0322793471 0.0604703740 -0.0003469784 0.0199893939 -0.0049590726 -0.0089436794 -0.0104060964 -0.0220805184 0.0253244837 -0.0023778496 0.0021001494 0.0011802484 -0.0008841856 -0.0055316429 0.0025012955 0.0078343118 -0.0091218080 -0.0076319364 0.0001663525 0.0056457802 -0.0013388779 0.0319240105 0.0010720328 0.0047014969 -0.0063974844 0.0081840520 0.0069093701 Gradient of iOther State 0.0125847269 0.1147847841 -0.0840646522 -0.0410986214 -0.1264672352 -0.0767528731 0.0655909441 0.0777024293 0.0908783410 0.0056121675 -0.0549137792 0.0819140746 -0.0099208379 -0.0094892149 -0.0087656008 0.0028675409 0.0076749315 -0.0014245505 -0.0109015114 0.0120737982 0.0121308644 0.0015529850 -0.0069123198 0.0023159675 -0.0360472063 -0.0011106906 -0.0076278254 0.0097598125 -0.0133427034 -0.0086037455 Gradient of iVec State. 0.0050156214 0.0790054377 -0.1064200747 -0.0733779686 -0.0659968612 -0.0770998515 0.0855803379 0.0727433567 0.0819346616 -0.0047939289 -0.0769942976 0.1072385583 -0.0122986874 -0.0073890655 -0.0075853524 0.0019833553 0.0021432886 0.0010767450 -0.0030671995 0.0029519902 0.0044989281 0.0017193375 -0.0012665396 0.0009770896 -0.0041231958 -0.0000386578 -0.0029263285 0.0033623281 -0.0051586514 -0.0016943754 The angle between DerCp and UGrDif has cos=-0.180 and it is: 1.752 rad or :100.36 degrees. The length**2 of DerCp is:0.0104 and GrDif is:0.0098 But the length of DerCp is:0.1019 and GrDif is:0.0988 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1019) and UGrDif(L=0.0988) is 100.36 degs Angle of Force (L=0.2654) and UGrDif(L=0.0988) is 84.13 degs Angle of Force (L=0.2654) and DerCp (L=0.1019) is 49.35 degs Angle of UGrDif(L=0.0988) and DerCp (L=0.1019) is 100.36 degs Angle of UGrDif(L=0.0988) and Force (L=0.1924) is 90.00 degs Angle of Dercpl(L=0.1019) and Force (L=0.1924) is 90.00 degs Projected Gradient of iVec State. 0.0169421887 -0.0174764224 -0.0439699932 -0.0332974879 -0.0270173440 -0.0591373325 0.0916704809 0.0736551900 0.0727132117 -0.0047036544 -0.0166466046 0.0288020272 -0.0309955730 -0.0073763479 0.0015780321 -0.0019629802 0.0110152722 -0.0066979188 -0.0283237639 0.0357472469 0.0278276405 0.0050478781 -0.0099763065 0.0095050207 -0.0429277810 -0.0042801022 -0.0078749961 0.0285506927 -0.0376445816 -0.0227456915 Projected Ivec Gradient: RMS= 0.03514 MAX= 0.09167 SCoeff= 1.19861140640013 Scaled Projected Gradient of iVec State. 0.0078697725 -0.0603619550 -0.0707654576 -0.0719878816 0.0454631360 -0.0595532248 0.1156299964 0.0677111890 0.0619932155 -0.0171765203 -0.0431125658 0.0591562422 -0.0338456906 -0.0048590849 0.0029926912 -0.0030227752 0.0043849819 -0.0036998375 -0.0189334684 0.0248137437 0.0186799145 0.0052472702 -0.0032092100 0.0079002264 -0.0046632979 -0.0029951515 -0.0022397283 0.0208825949 -0.0278350835 -0.0144640417 Leave Link 1003 at Thu Dec 11 18:25:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007869772 0.060361955 0.070765458 2 6 0.071987882 -0.045463136 0.059553225 3 6 -0.115629996 -0.067711189 -0.061993215 4 6 0.017176520 0.043112566 -0.059156242 5 1 0.033845691 0.004859085 -0.002992691 6 1 0.003022775 -0.004384982 0.003699838 7 1 0.018933468 -0.024813744 -0.018679914 8 1 -0.005247270 0.003209210 -0.007900226 9 1 0.004663298 0.002995151 0.002239728 10 1 -0.020882595 0.027835083 0.014464042 ------------------------------------------------------------------- Cartesian Forces: Max 0.115629996 RMS 0.041255217 Leave Link 716 at Thu Dec 11 18:25:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.148422140 RMS 0.038397888 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00102 0.01820 0.02474 0.02766 0.02768 Eigenvalues --- 0.02835 0.13584 0.15411 0.15964 0.15997 Eigenvalues --- 0.16000 0.16004 0.16189 0.21768 0.22297 Eigenvalues --- 0.35535 0.35539 0.35901 0.35904 0.35949 Eigenvalues --- 0.35950 0.48045 0.51143 3.918041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 71.80 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.08436879 RMS(Int)= 0.00305554 Iteration 2 RMS(Cart)= 0.00376970 RMS(Int)= 0.00003260 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00003234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86095 0.10926 0.00000 0.01135 0.01135 2.87230 R2 2.55950 0.07893 0.00000 0.00944 0.00944 2.56895 R3 2.04881 0.00265 0.00000 0.00039 0.00039 2.04920 R4 2.57798 0.14842 0.00000 0.01290 0.01290 2.59089 R5 2.04960 0.00503 0.00000 0.00067 0.00067 2.05027 R6 2.04249 0.00042 0.00000 -0.00002 -0.00002 2.04247 R7 2.04253 0.00289 0.00000 0.00032 0.00032 2.04285 R8 2.04218 0.00188 0.00000 0.00009 0.00009 2.04226 R9 2.04296 0.00208 0.00000 0.00016 0.00016 2.04311 A1 2.19457 -0.00676 0.00000 -0.00095 -0.00106 2.19351 A2 2.01331 0.00385 0.00000 0.00014 0.00003 2.01334 A3 2.07456 0.00263 0.00000 -0.00016 -0.00027 2.07429 A4 2.18083 -0.03729 0.00000 -0.00952 -0.00952 2.17131 A5 2.01020 0.00555 0.00000 0.00110 0.00110 2.01130 A6 1.94343 0.02684 0.00000 0.00687 0.00687 1.95029 A7 2.11125 -0.00539 0.00000 -0.00203 -0.00203 2.10922 A8 2.14449 0.00742 0.00000 0.00240 0.00239 2.14688 A9 2.02743 -0.00204 0.00000 -0.00039 -0.00039 2.02704 A10 2.13755 -0.00253 0.00000 -0.00090 -0.00090 2.13665 A11 2.11817 0.00484 0.00000 0.00133 0.00133 2.11950 A12 2.02745 -0.00232 0.00000 -0.00045 -0.00045 2.02700 D1 -1.00437 -0.01607 0.00000 -0.13163 -0.13162 -1.13599 D2 2.74773 -0.01752 0.00000 -0.13143 -0.13143 2.61629 D3 2.09494 -0.02360 0.00000 -0.15926 -0.15925 1.93569 D4 -0.43615 -0.02505 0.00000 -0.15906 -0.15906 -0.59521 D5 1.05836 -0.03502 0.00000 -0.04089 -0.04088 1.01748 D6 -2.09013 -0.03667 0.00000 -0.04385 -0.04385 -2.13398 D7 -2.03959 -0.02727 0.00000 -0.01238 -0.01238 -2.05198 D8 1.09510 -0.02892 0.00000 -0.01535 -0.01535 1.07975 D9 1.94983 0.00733 0.00000 0.00576 0.00577 1.95559 D10 -1.18551 0.00911 0.00000 0.00991 0.00992 -1.17559 D11 -1.78259 0.00344 0.00000 0.00411 0.00411 -1.77848 D12 1.36526 0.00522 0.00000 0.00826 0.00826 1.37352 Item Value Threshold Converged? Maximum Force 0.148422 0.000450 NO RMS Force 0.038398 0.000300 NO Maximum Displacement 0.209407 0.001800 NO RMS Displacement 0.084605 0.001200 NO Predicted change in Energy=-2.062176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:25:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035975 0.752470 0.548237 2 6 0 0.048669 -0.764548 0.506387 3 6 0 -0.852036 -1.573265 -0.137392 4 6 0 0.080917 1.582915 -0.521689 5 1 0 0.436704 -1.231226 1.405701 6 1 0 -0.564306 -2.134712 -1.014991 7 1 0 -0.573427 1.518482 -1.379382 8 1 0 -1.878284 -1.684270 0.183733 9 1 0 -0.272016 1.177845 1.517384 10 1 0 0.835669 2.356309 -0.555443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519954 0.000000 3 C 2.558337 1.371037 0.000000 4 C 1.359428 2.562921 3.313542 0.000000 5 H 2.212176 1.084954 2.039357 3.429403 0.000000 6 H 3.325453 2.137212 1.080829 3.805313 2.770931 7 H 2.142742 3.025781 3.343511 1.080720 4.042022 8 H 3.076470 2.159430 1.081031 3.874349 2.656619 9 H 1.084391 2.213108 3.262409 2.108663 2.513639 10 H 2.133113 3.389189 4.297054 1.081170 4.108000 6 7 8 9 10 6 H 0.000000 7 H 3.671334 0.000000 8 H 1.834768 3.795207 0.000000 9 H 4.179879 2.932257 3.542657 0.000000 10 H 4.726561 1.834770 4.923230 2.629136 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 22.0218200 4.9310730 4.3402524 Leave Link 202 at Thu Dec 11 18:25:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.3454948369 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:25:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.984D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:25:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:25:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.124192977628 Leave Link 401 at Thu Dec 11 18:25:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:25:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000947 CU -0.000777 UV -0.001253 TOTAL -152.855553 ITN= 1 MaxIt= 64 E= -152.8525771163 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8569781251 DE=-4.40D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8581384837 DE=-1.16D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8584877731 DE=-3.49D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8585876330 DE=-9.99D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8586182669 DE=-3.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8586276989 DE=-9.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8586304258 DE=-2.73D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8586310433 DE=-6.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8586310341 DE= 9.27D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9127878442 ( 1) 0.6763083 ( 3)-0.5365655 ( 10) 0.3063107 ( 16)-0.2182347 ( 20) 0.1872809 ( 12)-0.1841848 ( 7)-0.1150226 ( 4)-0.0841851 ( 6)-0.0834746 ( 2) 0.0676039 ( 13) 0.0667824 ( 14) 0.0539046 ( 5) 0.0427614 ( 18)-0.0383667 ( 17) 0.0283548 ( 19)-0.0223881 ( 11)-0.0146857 ( 9)-0.0114114 ( 8) 0.0068182 ( 15)-0.0058555 ( ( 2) EIGENVALUE -152.8586308730 ( 4) 0.4609967 ( 5) 0.4291117 ( 7) 0.4043541 ( 6)-0.4009981 ( 13)-0.2546417 ( 14) 0.2526007 ( 18) 0.2346354 ( 17) 0.2229528 ( 2)-0.1575033 ( 10) 0.1104867 ( 19) 0.0587490 ( 12)-0.0416145 ( 9)-0.0340829 ( 8) 0.0277977 ( 1) 0.0244303 ( 11)-0.0174422 ( 3) 0.0167698 ( 20) 0.0126035 ( 15)-0.0121062 ( 16) 0.0035242 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.125429D+01 2 -0.427113D-01 0.106046D+01 3 -0.136123D+00 -0.325214D-01 0.962626D+00 4 0.112179D-01 -0.126501D-01 -0.114163D+00 0.722623D+00 Density Matrix for State 1 1 2 3 4 1 0.167654D+01 2 0.426584D-01 0.117881D+01 3 0.136159D+00 0.325319D-01 0.820898D+00 4 -0.112642D-01 0.125932D-01 0.114157D+00 0.323744D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.146542D+01 2 -0.264473D-04 0.111964D+01 3 0.178057D-04 0.525878D-05 0.891762D+00 4 -0.231934D-04 -0.284346D-04 -0.270576D-05 0.523184D+00 MCSCF converged. Leave Link 510 at Thu Dec 11 18:25:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:25:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:25:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0541570 Derivative Coupling -0.0017342250 0.0583186813 -0.0232827223 -0.0076700781 -0.0384026400 -0.0103409167 -0.0119082611 0.0008462765 0.0098058860 0.0038484396 -0.0225520431 0.0314926953 0.0117917268 -0.0004225855 -0.0068036363 0.0027782102 -0.0022433310 0.0029352252 0.0113139690 -0.0127443324 -0.0080500606 -0.0020381560 0.0021923115 -0.0038623649 0.0053993568 0.0022219033 0.0009157048 -0.0117809820 0.0127857595 0.0071901896 Unscaled Gradient Difference -0.0067208239 0.0097687817 -0.0390902052 -0.0366604685 0.0280604498 -0.0077312986 0.0142615353 -0.0041144543 -0.0048982365 -0.0109367236 -0.0383218712 0.0453862004 0.0023162865 0.0022555368 -0.0013181892 0.0008482703 -0.0073411725 0.0042959325 0.0155506306 -0.0160074343 -0.0119196943 -0.0012957693 0.0070167761 -0.0035175168 0.0368190152 0.0034796114 0.0081911702 -0.0141819526 0.0152037765 0.0106018375 Gradient of iOther State 0.0155571668 0.0877818904 -0.0686179356 -0.0382893228 -0.1048739254 -0.0625931471 0.0667883229 0.0727853535 0.0793796465 0.0028606591 -0.0427499148 0.0656701160 -0.0112898146 -0.0095759305 -0.0068075878 0.0018450323 0.0086628822 -0.0024263548 -0.0155721674 0.0148858191 0.0134972159 0.0022307644 -0.0080408637 0.0030766186 -0.0383748668 -0.0030418177 -0.0110102045 0.0142442261 -0.0158334929 -0.0101683673 Gradient of iVec State. 0.0088363429 0.0975506721 -0.1077081408 -0.0749497913 -0.0768134756 -0.0703244457 0.0810498582 0.0686708992 0.0744814101 -0.0080760645 -0.0810717860 0.1110563165 -0.0089735282 -0.0073203938 -0.0081257770 0.0026933027 0.0013217097 0.0018695777 -0.0000215368 -0.0011216153 0.0015775216 0.0009349951 -0.0010240876 -0.0004408982 -0.0015558516 0.0004377937 -0.0028190343 0.0000622734 -0.0006297165 0.0004334702 The angle between DerCp and UGrDif has cos= 0.431 and it is: 1.125 rad or : 64.47 degrees. The length**2 of DerCp is:0.0083 and GrDif is:0.0105 But the length of DerCp is:0.0912 and GrDif is:0.1026 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0912) and UGrDif(L=0.1026) is 64.47 degs Angle of Force (L=0.2715) and UGrDif(L=0.1026) is 57.73 degs Angle of Force (L=0.2715) and DerCp (L=0.0912) is 45.02 degs Angle of UGrDif(L=0.1026) and DerCp (L=0.0912) is 64.47 degs Angle of UGrDif(L=0.1026) and Force (L=0.1792) is 90.00 degs Angle of Dercpl(L=0.0912) and Force (L=0.1792) is 90.00 degs Projected Gradient of iVec State. 0.0168669373 -0.0113751654 -0.0379999540 -0.0342642063 -0.0307882594 -0.0465398438 0.0911786428 0.0702617014 0.0610400486 -0.0066343839 -0.0132096519 0.0223471593 -0.0312519111 -0.0082645256 0.0047148767 -0.0027810656 0.0107018957 -0.0064474337 -0.0313285805 0.0330188664 0.0244901861 0.0054529300 -0.0100736298 0.0089120503 -0.0384018124 -0.0060276611 -0.0105185917 0.0311634498 -0.0342435703 -0.0199984978 Projected Ivec Gradient: RMS= 0.03272 MAX= 0.09118 SCoeff= 1.05601047172073 Scaled Projected Gradient of iVec State. 0.0097696768 -0.0010592296 -0.0792796201 -0.0729780449 -0.0011561306 -0.0547041761 0.1062389734 0.0659167946 0.0558674596 -0.0181836786 -0.0536779492 0.0702754622 -0.0288058884 -0.0058826552 0.0033228551 -0.0018852833 0.0029495407 -0.0019108840 -0.0149069517 0.0161148481 0.0119028640 0.0040845841 -0.0026638407 0.0051975158 0.0004794532 -0.0023531550 -0.0018686302 0.0161871593 -0.0181882231 -0.0088028463 Leave Link 1003 at Thu Dec 11 18:25:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009769677 0.001059230 0.079279620 2 6 0.072978045 0.001156131 0.054704176 3 6 -0.106238973 -0.065916795 -0.055867460 4 6 0.018183679 0.053677949 -0.070275462 5 1 0.028805888 0.005882655 -0.003322855 6 1 0.001885283 -0.002949541 0.001910884 7 1 0.014906952 -0.016114848 -0.011902864 8 1 -0.004084584 0.002663841 -0.005197516 9 1 -0.000479453 0.002353155 0.001868630 10 1 -0.016187159 0.018188223 0.008802846 ------------------------------------------------------------------- Cartesian Forces: Max 0.106238973 RMS 0.038231891 Leave Link 716 at Thu Dec 11 18:25:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.138115713 RMS 0.033113041 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- 0.01687 0.02232 0.02759 0.02766 0.02791 Eigenvalues --- 0.03079 0.13947 0.15527 0.15986 0.16000 Eigenvalues --- 0.16001 0.16061 0.16971 0.22072 0.25715 Eigenvalues --- 0.35537 0.35541 0.35902 0.35916 0.35949 Eigenvalues --- 0.35991 0.50441 0.53204 2.658281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 65.14 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.171 Iteration 1 RMS(Cart)= 0.07780256 RMS(Int)= 0.00307829 Iteration 2 RMS(Cart)= 0.00342196 RMS(Int)= 0.00010637 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00010629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87230 0.05897 0.00000 -0.02670 -0.02670 2.84560 R2 2.56895 0.09315 0.00000 0.04348 0.04348 2.61243 R3 2.04920 0.00271 0.00000 0.00175 0.00175 2.05095 R4 2.59089 0.13812 0.00000 0.04961 0.04961 2.64050 R5 2.05027 0.00499 0.00000 0.00325 0.00325 2.05352 R6 2.04247 0.00054 0.00000 0.00059 0.00059 2.04306 R7 2.04285 0.00203 0.00000 0.00022 0.00022 2.04307 R8 2.04226 0.00136 0.00000 0.00024 0.00024 2.04251 R9 2.04311 0.00142 0.00000 -0.00001 -0.00001 2.04310 A1 2.19351 -0.00569 0.00000 -0.00464 -0.00475 2.18876 A2 2.01334 0.00261 0.00000 -0.00023 -0.00033 2.01301 A3 2.07429 0.00272 0.00000 0.00326 0.00316 2.07744 A4 2.17131 -0.03205 0.00000 -0.01433 -0.01455 2.15676 A5 2.01130 0.00380 0.00000 -0.00002 -0.00034 2.01097 A6 1.95029 0.02487 0.00000 0.03725 0.03709 1.98738 A7 2.10922 -0.00301 0.00000 0.00370 0.00366 2.11288 A8 2.14688 0.00448 0.00000 -0.00308 -0.00312 2.14376 A9 2.02704 -0.00149 0.00000 -0.00077 -0.00081 2.02623 A10 2.13665 -0.00155 0.00000 0.00103 0.00103 2.13769 A11 2.11950 0.00318 0.00000 -0.00091 -0.00091 2.11859 A12 2.02700 -0.00164 0.00000 -0.00014 -0.00014 2.02686 D1 -1.13599 -0.01158 0.00000 -0.08836 -0.08848 -1.22447 D2 2.61629 -0.01494 0.00000 -0.14337 -0.14328 2.47302 D3 1.93569 -0.01765 0.00000 -0.11558 -0.11567 1.82002 D4 -0.59521 -0.02101 0.00000 -0.17059 -0.17047 -0.76568 D5 1.01748 -0.02450 0.00000 -0.06041 -0.06042 0.95706 D6 -2.13398 -0.02567 0.00000 -0.06184 -0.06185 -2.19583 D7 -2.05198 -0.01822 0.00000 -0.03218 -0.03217 -2.08415 D8 1.07975 -0.01938 0.00000 -0.03361 -0.03360 1.04615 D9 1.95559 0.00443 0.00000 -0.01746 -0.01762 1.93797 D10 -1.17559 0.00638 0.00000 0.00023 0.00007 -1.17552 D11 -1.77848 0.00220 0.00000 0.02544 0.02561 -1.75287 D12 1.37352 0.00414 0.00000 0.04313 0.04330 1.41682 Item Value Threshold Converged? Maximum Force 0.138116 0.000450 NO RMS Force 0.033113 0.000300 NO Maximum Displacement 0.199640 0.001800 NO RMS Displacement 0.078059 0.001200 NO Predicted change in Energy=-2.194309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:25:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050169 0.741328 0.551411 2 6 0 0.059070 -0.759731 0.502421 3 6 0 -0.881711 -1.582980 -0.121769 4 6 0 0.106304 1.591422 -0.527471 5 1 0 0.542349 -1.217094 1.361559 6 1 0 -0.637635 -2.123025 -1.026008 7 1 0 -0.468751 1.487241 -1.436697 8 1 0 -1.891939 -1.701223 0.244746 9 1 0 -0.362890 1.153357 1.505534 10 1 0 0.811287 2.410704 -0.501180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505826 0.000000 3 C 2.558719 1.397290 0.000000 4 C 1.382436 2.567260 3.349268 0.000000 5 H 2.200644 1.086674 2.088560 3.412672 0.000000 6 H 3.322332 2.163345 1.081143 3.820877 2.813104 7 H 2.164295 3.014573 3.365387 1.080849 4.020695 8 H 3.074446 2.181568 1.081145 3.928206 2.721656 9 H 1.085316 2.200952 3.225651 2.131936 2.541501 10 H 2.153340 3.409502 4.354275 1.081164 4.086936 6 7 8 9 10 6 H 0.000000 7 H 3.637473 0.000000 8 H 1.834669 3.875437 0.000000 9 H 4.149562 2.963006 3.475083 0.000000 10 H 4.788478 1.834795 4.977126 2.643201 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 21.8344131 4.8616609 4.3055820 Leave Link 202 at Thu Dec 11 18:25:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.7590692961 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:25:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.071D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:25:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:25:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.124845896261 Leave Link 401 at Thu Dec 11 18:25:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:25:57 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000929 CU -0.000426 UV -0.001202 TOTAL -152.866751 ITN= 1 MaxIt= 64 E= -152.8641942898 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8679190984 DE=-3.72D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8687885675 DE=-8.69D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8690098597 DE=-2.21D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8690597184 DE=-4.99D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8690644653 DE=-4.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8690594773 DE= 4.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8690540525 DE= 5.42D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8690500650 DE= 3.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8690474666 DE= 2.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8690458589 DE= 1.61D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8690448885 DE= 9.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8690443098 DE= 5.79D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8690439665 DE= 3.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8690437633 DE= 2.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8690436431 DE= 1.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8690435717 DE= 7.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8690435294 DE= 4.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8690435042 DE= 2.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8690434891 DE= 1.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8690434801 DE= 9.02D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9225213139 ( 1) 0.6719369 ( 3)-0.5295457 ( 10) 0.2846541 ( 16)-0.2234119 ( 20) 0.1914253 ( 7)-0.1734131 ( 12)-0.1731830 ( 4)-0.1422245 ( 13) 0.1016535 ( 18)-0.0665742 ( 6)-0.0490949 ( 14) 0.0370743 ( 2) 0.0304283 ( 11)-0.0181872 ( 17) 0.0116691 ( 9)-0.0105162 ( 19)-0.0099585 ( 8)-0.0051827 ( 5) 0.0049591 ( 15) 0.0009575 ( ( 2) EIGENVALUE -152.8690434747 ( 5) 0.4477894 ( 6)-0.4221483 ( 4) 0.4103340 ( 7) 0.3607189 ( 14) 0.2776430 ( 17) 0.2393390 ( 13)-0.2323056 ( 18) 0.2158198 ( 10) 0.1883324 ( 2)-0.1749891 ( 12)-0.1080514 ( 19) 0.0679119 ( 1) 0.0484753 ( 8) 0.0306764 ( 3)-0.0301060 ( 20) 0.0217211 ( 9)-0.0171405 ( 16)-0.0171032 ( 15)-0.0152433 ( 11)-0.0022837 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.124760D+01 2 0.154744D-01 0.104791D+01 3 -0.241969D+00 -0.229283D-01 0.956207D+00 4 -0.145375D-01 0.681655D-01 -0.193135D+00 0.748291D+00 Density Matrix for State 1 1 2 3 4 1 0.166604D+01 2 -0.154746D-01 0.118021D+01 3 0.241969D+00 0.229283D-01 0.816551D+00 4 0.145374D-01 -0.681657D-01 0.193135D+00 0.337201D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.145682D+01 2 -0.906640D-07 0.111406D+01 3 0.428232D-07 0.209996D-07 0.886379D+00 4 -0.496869D-07 -0.988588D-07 -0.137926D-07 0.542746D+00 MCSCF converged. Leave Link 510 at Thu Dec 11 18:25:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:25:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:25:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0534778 Derivative Coupling -0.0006328443 0.0490433535 -0.0188772316 -0.0043267657 -0.0340641910 -0.0092183812 -0.0118801528 0.0011400584 0.0112871595 0.0047517208 -0.0180040204 0.0273679953 0.0119302213 0.0000051397 -0.0082981863 0.0027988133 -0.0015794423 0.0023699967 0.0097950990 -0.0095853950 -0.0052516244 -0.0020611625 0.0017334248 -0.0035106916 -0.0002389706 0.0018302965 -0.0002964949 -0.0101359585 0.0094807758 0.0044274586 Unscaled Gradient Difference -0.0033890905 0.0389435857 -0.0523241117 -0.0380053466 0.0075908956 -0.0140060635 0.0086924403 -0.0037228536 -0.0005426131 -0.0115142786 -0.0496071204 0.0617497905 0.0063733479 0.0027558725 -0.0043527964 0.0025082228 -0.0086801295 0.0054971309 0.0216816343 -0.0192595645 -0.0128588512 -0.0025384244 0.0078289137 -0.0049886868 0.0366037304 0.0055981026 0.0105817207 -0.0204122357 0.0185522980 0.0112444807 Gradient of iOther State 0.0148683543 0.0436941908 -0.0391763840 -0.0236315584 -0.0655535671 -0.0389926701 0.0501554621 0.0552233150 0.0562936964 0.0036221678 -0.0200281831 0.0342608629 -0.0087654940 -0.0070572590 -0.0020911914 -0.0001795976 0.0087250377 -0.0035351506 -0.0187579674 0.0162558060 0.0122078127 0.0028150211 -0.0091346214 0.0033421517 -0.0376806073 -0.0060721906 -0.0119433902 0.0175542192 -0.0160525282 -0.0103657375 Gradient of iVec State. 0.0114792638 0.0826377765 -0.0915004957 -0.0616369050 -0.0579626716 -0.0529987336 0.0588479025 0.0515004614 0.0557510833 -0.0078921108 -0.0696353035 0.0960106534 -0.0023921461 -0.0043013865 -0.0064439878 0.0023286252 0.0000449083 0.0019619803 0.0029236670 -0.0030037585 -0.0006510385 0.0002765967 -0.0013057078 -0.0016465351 -0.0010768769 -0.0004740880 -0.0013616695 -0.0028580165 0.0024997698 0.0008787432 The angle between DerCp and UGrDif has cos= 0.650 and it is: 0.863 rad or : 49.46 degrees. The length**2 of DerCp is:0.0061 and GrDif is:0.0161 But the length of DerCp is:0.0779 and GrDif is:0.1269 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0779) and UGrDif(L=0.1269) is 49.46 degs Angle of Force (L=0.2208) and UGrDif(L=0.1269) is 42.76 degs Angle of Force (L=0.2208) and DerCp (L=0.0779) is 43.44 degs Angle of UGrDif(L=0.1269) and DerCp (L=0.0779) is 49.46 degs Angle of UGrDif(L=0.1269) and Force (L=0.1314) is 90.00 degs Angle of Dercpl(L=0.0779) and Force (L=0.1314) is 90.00 degs Projected Gradient of iVec State. 0.0149298794 -0.0080333922 -0.0271032886 -0.0263249173 -0.0223532587 -0.0306733072 0.0664908999 0.0530493104 0.0423933859 -0.0045988012 -0.0084512913 0.0137956086 -0.0219994404 -0.0064850175 0.0071306604 -0.0030716024 0.0088320525 -0.0052759499 -0.0261704728 0.0239206207 0.0159229104 0.0047997016 -0.0096084033 0.0065829565 -0.0297047805 -0.0071325911 -0.0093599043 0.0256495338 -0.0237380296 -0.0134130720 Projected Ivec Gradient: RMS= 0.02398 MAX= 0.06649 SCoeff= 0.842700240213658 Scaled Projected Gradient of iVec State. 0.0120738920 0.0247843768 -0.0711968301 -0.0583520320 -0.0159564092 -0.0424762203 0.0738160215 0.0499120607 0.0419361258 -0.0143018866 -0.0502552236 0.0658321719 -0.0166286186 -0.0041626430 0.0034625578 -0.0009579224 0.0015173053 -0.0006435164 -0.0078993544 0.0076905811 0.0050867534 0.0026605708 -0.0030109758 0.0023789890 0.0011411918 -0.0024150687 -0.0004426857 0.0084481378 -0.0081040037 -0.0039373454 Leave Link 1003 at Thu Dec 11 18:26:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012073892 -0.024784377 0.071196830 2 6 0.058352032 0.015956409 0.042476220 3 6 -0.073816021 -0.049912061 -0.041936126 4 6 0.014301887 0.050255224 -0.065832172 5 1 0.016628619 0.004162643 -0.003462558 6 1 0.000957922 -0.001517305 0.000643516 7 1 0.007899354 -0.007690581 -0.005086753 8 1 -0.002660571 0.003010976 -0.002378989 9 1 -0.001141192 0.002415069 0.000442686 10 1 -0.008448138 0.008104004 0.003937345 ------------------------------------------------------------------- Cartesian Forces: Max 0.073816021 RMS 0.030926826 Leave Link 716 at Thu Dec 11 18:26:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098918745 RMS 0.024272639 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.01780 0.02373 0.02760 0.02766 0.02818 Eigenvalues --- 0.05274 0.14002 0.15651 0.15983 0.16000 Eigenvalues --- 0.16002 0.16243 0.16927 0.21901 0.26970 Eigenvalues --- 0.35540 0.35567 0.35902 0.35916 0.35949 Eigenvalues --- 0.35995 0.50011 0.53158 2.820451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 49.19 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.06573168 RMS(Int)= 0.00228960 Iteration 2 RMS(Cart)= 0.00354196 RMS(Int)= 0.00046268 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00046266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84560 0.02837 0.00000 -0.00279 -0.00279 2.84281 R2 2.61243 0.08491 0.00000 0.11766 0.11766 2.73009 R3 2.05095 0.00164 0.00000 0.00185 0.00185 2.05280 R4 2.64050 0.09892 0.00000 0.10863 0.10863 2.74912 R5 2.05352 0.00289 0.00000 0.00311 0.00311 2.05663 R6 2.04306 0.00047 0.00000 0.00109 0.00109 2.04415 R7 2.04307 0.00133 0.00000 0.00168 0.00168 2.04474 R8 2.04251 0.00079 0.00000 0.00048 0.00048 2.04299 R9 2.04310 0.00073 0.00000 -0.00012 -0.00012 2.04299 A1 2.18876 -0.00604 0.00000 -0.02554 -0.02598 2.16278 A2 2.01301 0.00393 0.00000 0.02168 0.02122 2.03423 A3 2.07744 0.00180 0.00000 -0.00060 -0.00101 2.07643 A4 2.15676 -0.02202 0.00000 -0.04320 -0.04406 2.11270 A5 2.01097 0.00342 0.00000 0.01466 0.01356 2.02452 A6 1.98738 0.01719 0.00000 0.07037 0.06968 2.05706 A7 2.11288 -0.00072 0.00000 0.00800 0.00711 2.11999 A8 2.14376 0.00077 0.00000 -0.01528 -0.01616 2.12760 A9 2.02623 -0.00010 0.00000 0.00544 0.00455 2.03078 A10 2.13769 -0.00094 0.00000 -0.00161 -0.00161 2.13607 A11 2.11859 0.00113 0.00000 -0.00515 -0.00515 2.11344 A12 2.02686 -0.00018 0.00000 0.00680 0.00680 2.03366 D1 -1.22447 -0.00473 0.00000 0.03340 0.03320 -1.19127 D2 2.47302 -0.00795 0.00000 -0.07322 -0.07274 2.40028 D3 1.82002 -0.00823 0.00000 -0.02074 -0.02122 1.79880 D4 -0.76568 -0.01145 0.00000 -0.12736 -0.12716 -0.89284 D5 0.95706 -0.01211 0.00000 -0.06045 -0.06029 0.89677 D6 -2.19583 -0.01256 0.00000 -0.05547 -0.05530 -2.25113 D7 -2.08415 -0.00857 0.00000 -0.00555 -0.00571 -2.08986 D8 1.04615 -0.00902 0.00000 -0.00056 -0.00073 1.04542 D9 1.93797 0.00178 0.00000 -0.03288 -0.03335 1.90462 D10 -1.17552 0.00405 0.00000 0.04828 0.04773 -1.12779 D11 -1.75287 0.00129 0.00000 0.05734 0.05789 -1.69499 D12 1.41682 0.00356 0.00000 0.13850 0.13897 1.55578 Item Value Threshold Converged? Maximum Force 0.098919 0.000450 NO RMS Force 0.024273 0.000300 NO Maximum Displacement 0.191385 0.001800 NO RMS Displacement 0.066687 0.001200 NO Predicted change in Energy=-1.908385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042013 0.726657 0.606335 2 6 0 0.085997 -0.771500 0.559367 3 6 0 -0.901188 -1.587656 -0.130359 4 6 0 0.105768 1.584909 -0.546366 5 1 0 0.643626 -1.228416 1.374671 6 1 0 -0.668228 -2.091146 -1.058982 7 1 0 -0.436315 1.417129 -1.466571 8 1 0 -1.929605 -1.643338 0.201381 9 1 0 -0.400436 1.154416 1.538317 10 1 0 0.768308 2.438945 -0.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504350 0.000000 3 C 2.576227 1.454774 0.000000 4 C 1.444699 2.603017 3.354428 0.000000 5 H 2.209695 1.088321 2.186463 3.448837 0.000000 6 H 3.332483 2.220220 1.081718 3.791468 2.896193 7 H 2.220172 3.027760 3.321189 1.081102 4.029620 8 H 3.056774 2.225063 1.082032 3.888888 2.858371 9 H 1.086294 2.214523 3.248721 2.188029 2.606671 10 H 2.206588 3.456717 4.376833 1.081102 4.132163 6 7 8 9 10 6 H 0.000000 7 H 3.539478 0.000000 8 H 1.838510 3.791891 0.000000 9 H 4.165495 3.016564 3.457337 0.000000 10 H 4.782283 1.838835 4.946894 2.697087 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 19.6723058 4.8642994 4.2405863 Leave Link 202 at Thu Dec 11 18:26:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 100.1770143019 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.259D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.124237696831 Leave Link 401 at Thu Dec 11 18:26:02 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:26:03 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000838 CU -0.000499 UV -0.000995 TOTAL -152.884151 ITN= 1 MaxIt= 64 E= -152.8818177269 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8850843980 DE=-3.27D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8858290428 DE=-7.45D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8859975485 DE=-1.69D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8860279922 DE=-3.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8860252061 DE= 2.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8860168143 DE= 8.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8860095566 DE= 7.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8860044376 DE= 5.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8860010870 DE= 3.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8859989644 DE= 2.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8859976392 DE= 1.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8859968168 DE= 8.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8859963071 DE= 5.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8859959909 DE= 3.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8859957944 DE= 1.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8859956718 DE= 1.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8859955952 DE= 7.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8859955471 DE= 4.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8859955168 DE= 3.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8859954977 DE= 1.91D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8859954856 DE= 1.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -152.8859954779 DE= 7.69D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9338456090 ( 1) 0.6750028 ( 3)-0.4814934 ( 10) 0.2829326 ( 16)-0.2269224 ( 7)-0.2187731 ( 20) 0.1980474 ( 4)-0.1695911 ( 12)-0.1606336 ( 13) 0.1398076 ( 18)-0.0844628 ( 6)-0.0577653 ( 2)-0.0561117 ( 14) 0.0463589 ( 11)-0.0397457 ( 9)-0.0303249 ( 8)-0.0253891 ( 19) 0.0216756 ( 15) 0.0151966 ( 17) 0.0113614 ( 5) 0.0073172 ( ( 2) EIGENVALUE -152.8859954730 ( 6) 0.4560899 ( 5)-0.4511067 ( 4)-0.3578218 ( 14)-0.3157204 ( 7)-0.3100280 ( 17)-0.2472010 ( 2) 0.2296266 ( 13) 0.2141386 ( 18)-0.1909185 ( 12) 0.1559468 ( 3) 0.1058712 ( 10)-0.1037140 ( 19)-0.0944572 ( 11)-0.0756228 ( 9)-0.0612125 ( 16) 0.0518927 ( 8)-0.0302368 ( 15) 0.0136641 ( 20)-0.0065783 ( 1) 0.0000935 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.124690D+01 2 -0.808923D-03 0.103152D+01 3 -0.270605D+00 0.208127D-01 0.971809D+00 4 -0.556877D-01 0.419077D-01 -0.217397D+00 0.749768D+00 Density Matrix for State 1 1 2 3 4 1 0.162833D+01 2 0.808944D-03 0.122913D+01 3 0.270605D+00 -0.208126D-01 0.764126D+00 4 0.556877D-01 -0.419078D-01 0.217397D+00 0.378418D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.143761D+01 2 0.106034D-07 0.113033D+01 3 0.199605D-07 0.361300D-07 0.867968D+00 4 -0.163051D-07 -0.437584D-07 -0.613036D-07 0.564093D+00 MCSCF converged. Leave Link 510 at Thu Dec 11 18:26:04 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:26:04 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:26:04 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0478501 Derivative Coupling 0.0019527949 -0.0426991972 0.0149529149 0.0042621586 0.0330303598 0.0082002358 0.0091152165 -0.0023955436 -0.0121121254 -0.0055989192 0.0141613967 -0.0244202167 -0.0122342784 -0.0004274638 0.0097376616 -0.0027638486 0.0025179652 -0.0027557339 -0.0081051499 0.0074482698 0.0035689277 0.0020620849 -0.0030545282 0.0040862540 0.0032895799 -0.0015275057 0.0013449313 0.0080203613 -0.0070537530 -0.0026028492 Unscaled Gradient Difference -0.0051533801 0.0369256609 -0.0494658897 -0.0362101019 0.0016193916 -0.0149375151 0.0093307288 -0.0015498220 0.0013640106 -0.0090467099 -0.0442652066 0.0608983762 0.0079223254 0.0026990964 -0.0064653255 0.0028988611 -0.0113497269 0.0067100146 0.0202533985 -0.0166357892 -0.0102710242 -0.0027170079 0.0096715965 -0.0063048554 0.0317423393 0.0069620421 0.0098073089 -0.0190204533 0.0159227573 0.0086648994 Gradient of iOther State 0.0082801583 0.0059048498 0.0084866077 0.0111662888 -0.0328456783 -0.0063801864 0.0091594611 0.0219506368 0.0210321214 0.0095402363 0.0154542217 -0.0151228773 -0.0034536621 -0.0023093249 0.0029380899 -0.0022343540 0.0093092298 -0.0050617106 -0.0170514936 0.0149285510 0.0086667484 0.0020890580 -0.0113777554 0.0046469076 -0.0335062807 -0.0079559347 -0.0099619643 0.0160105877 -0.0130587959 -0.0092437364 Gradient of iVec State. 0.0031267783 0.0428305107 -0.0409792820 -0.0250438131 -0.0312262867 -0.0213177015 0.0184901899 0.0204008148 0.0223961320 0.0004935264 -0.0288109849 0.0457754989 0.0044686633 0.0003897715 -0.0035272355 0.0006645072 -0.0020404971 0.0016483041 0.0032019049 -0.0017072381 -0.0016042758 -0.0006279499 -0.0017061589 -0.0016579478 -0.0017639414 -0.0009938926 -0.0001546554 -0.0030098656 0.0028639614 -0.0005788370 The angle between DerCp and UGrDif has cos=-0.639 and it is: 2.264 rad or :129.72 degrees. The length**2 of DerCp is:0.0049 and GrDif is:0.0143 But the length of DerCp is:0.0697 and GrDif is:0.1195 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0697) and UGrDif(L=0.1195) is 129.72 degs Angle of Force (L=0.0992) and UGrDif(L=0.1195) is 38.90 degs Angle of Force (L=0.0992) and DerCp (L=0.0697) is 144.40 degs Angle of UGrDif(L=0.1195) and DerCp (L=0.0697) is 129.72 degs Angle of UGrDif(L=0.1195) and Force (L=0.0472) is 90.00 degs Angle of Dercpl(L=0.0697) and Force (L=0.0472) is 90.00 degs Projected Gradient of iVec State. 0.0064817420 -0.0030273269 -0.0116575546 -0.0086595800 -0.0067096184 -0.0096626206 0.0220309638 0.0191427043 0.0126952259 -0.0004778094 -0.0019787714 0.0051080418 -0.0077058500 -0.0009149319 0.0062208263 -0.0024884693 0.0039933869 -0.0028820102 -0.0103106510 0.0099928141 0.0048368010 0.0019256398 -0.0075386682 0.0037365417 -0.0107866557 -0.0046821889 -0.0026926469 0.0099906698 -0.0082773995 -0.0057026044 Projected Ivec Gradient: RMS= 0.00861 MAX= 0.02203 SCoeff= 0.800709324427595 Scaled Projected Gradient of iVec State. 0.0023553825 0.0265393941 -0.0512653537 -0.0376533463 -0.0054129565 -0.0216232283 0.0295021653 0.0179017473 0.0137874020 -0.0077215944 -0.0374223350 0.0538699395 -0.0013623702 0.0012462598 0.0010439799 -0.0001673242 -0.0050944453 0.0024907611 0.0059064340 -0.0033276174 -0.0033873038 -0.0002498937 0.0002054693 -0.0013118148 0.0146297314 0.0008923831 0.0051601568 -0.0052391845 0.0044721007 0.0012354614 Leave Link 1003 at Thu Dec 11 18:26:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002355383 -0.026539394 0.051265354 2 6 0.037653346 0.005412956 0.021623228 3 6 -0.029502165 -0.017901747 -0.013787402 4 6 0.007721594 0.037422335 -0.053869940 5 1 0.001362370 -0.001246260 -0.001043980 6 1 0.000167324 0.005094445 -0.002490761 7 1 -0.005906434 0.003327617 0.003387304 8 1 0.000249894 -0.000205469 0.001311815 9 1 -0.014629731 -0.000892383 -0.005160157 10 1 0.005239184 -0.004472101 -0.001235461 ------------------------------------------------------------------- Cartesian Forces: Max 0.053869940 RMS 0.019478193 Leave Link 716 at Thu Dec 11 18:26:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063498486 RMS 0.013611591 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.01764 0.02291 0.02722 0.02766 0.02922 Eigenvalues --- 0.05946 0.14121 0.15672 0.15940 0.15997 Eigenvalues --- 0.16002 0.16208 0.18312 0.19985 0.25194 Eigenvalues --- 0.35539 0.35566 0.35878 0.35912 0.35951 Eigenvalues --- 0.35951 0.38653 0.60086 2.953361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 55.42 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.09060675 RMS(Int)= 0.00472197 Iteration 2 RMS(Cart)= 0.00721742 RMS(Int)= 0.00112241 Iteration 3 RMS(Cart)= 0.00002524 RMS(Int)= 0.00112223 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00112223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84281 0.00950 0.00000 0.05046 0.05046 2.89327 R2 2.73009 0.06350 0.00000 0.10048 0.10048 2.83057 R3 2.05280 0.00005 0.00000 -0.00007 -0.00007 2.05273 R4 2.74912 0.03416 0.00000 0.07379 0.07379 2.82291 R5 2.05663 0.00043 0.00000 0.00137 0.00137 2.05800 R6 2.04415 -0.00018 0.00000 0.00041 0.00041 2.04456 R7 2.04474 0.00017 0.00000 0.00113 0.00113 2.04588 R8 2.04299 -0.00045 0.00000 0.00002 0.00002 2.04300 R9 2.04299 -0.00034 0.00000 -0.00030 -0.00030 2.04268 A1 2.16278 -0.00307 0.00000 -0.02766 -0.03014 2.13264 A2 2.03423 0.00278 0.00000 0.01839 0.01573 2.04995 A3 2.07643 -0.00028 0.00000 -0.00752 -0.00991 2.06652 A4 2.11270 -0.01852 0.00000 -0.06600 -0.06590 2.04680 A5 2.02452 0.01107 0.00000 0.04048 0.04057 2.06510 A6 2.05706 0.00611 0.00000 0.03192 0.03204 2.08910 A7 2.11999 -0.00220 0.00000 -0.00803 -0.01062 2.10937 A8 2.12760 -0.00001 0.00000 -0.01139 -0.01398 2.11361 A9 2.03078 0.00184 0.00000 0.00726 0.00459 2.03538 A10 2.13607 -0.00099 0.00000 -0.00414 -0.00415 2.13192 A11 2.11344 -0.00067 0.00000 -0.00614 -0.00616 2.10728 A12 2.03366 0.00166 0.00000 0.01023 0.01021 2.04387 D1 -1.19127 -0.00201 0.00000 0.09991 0.10017 -1.09110 D2 2.40028 -0.00079 0.00000 0.07501 0.07533 2.47560 D3 1.79880 -0.00638 0.00000 -0.03010 -0.03043 1.76837 D4 -0.89284 -0.00516 0.00000 -0.05500 -0.05527 -0.94811 D5 0.89677 0.00436 0.00000 -0.05641 -0.05582 0.84096 D6 -2.25113 0.00389 0.00000 -0.06672 -0.06613 -2.31726 D7 -2.08986 0.00859 0.00000 0.07450 0.07391 -2.01595 D8 1.04542 0.00812 0.00000 0.06419 0.06360 1.10902 D9 1.90462 -0.00466 0.00000 -0.12375 -0.12349 1.78113 D10 -1.12779 -0.00069 0.00000 0.01320 0.01292 -1.11487 D11 -1.69499 -0.00483 0.00000 -0.09693 -0.09666 -1.79164 D12 1.55578 -0.00087 0.00000 0.04002 0.03976 1.59554 Item Value Threshold Converged? Maximum Force 0.063498 0.000450 NO RMS Force 0.013612 0.000300 NO Maximum Displacement 0.255853 0.001800 NO RMS Displacement 0.093754 0.001200 NO Predicted change in Energy=-1.000007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001098 0.717375 0.666430 2 6 0 0.135160 -0.807437 0.633385 3 6 0 -0.891547 -1.568256 -0.140262 4 6 0 0.091098 1.553407 -0.573154 5 1 0 0.670615 -1.296740 1.445723 6 1 0 -0.669284 -1.955755 -1.125671 7 1 0 -0.462193 1.313361 -1.470399 8 1 0 -1.933443 -1.559272 0.153787 9 1 0 -0.424694 1.163407 1.560699 10 1 0 0.709105 2.439909 -0.597991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531051 0.000000 3 C 2.582959 1.493821 0.000000 4 C 1.497871 2.651653 3.301177 0.000000 5 H 2.261020 1.089047 2.242637 3.540486 0.000000 6 H 3.287349 2.249453 1.081937 3.632860 2.973499 7 H 2.266247 3.046395 3.202706 1.081111 4.074267 8 H 3.031233 2.252641 1.082632 3.783646 2.918757 9 H 1.086259 2.248906 3.251646 2.229679 2.695412 10 H 2.251035 3.520079 4.340160 1.080942 4.259201 6 7 8 9 10 6 H 0.000000 7 H 3.293758 0.000000 8 H 1.841822 3.613112 0.000000 9 H 4.123782 3.035036 3.415949 0.000000 10 H 4.636837 1.844490 4.851977 2.752254 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 17.4585147 4.9885024 4.2268874 Leave Link 202 at Thu Dec 11 18:26:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 98.9434378744 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.391D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.102320295168 Leave Link 401 at Thu Dec 11 18:26:07 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:26:08 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.001033 CU -0.001459 UV -0.001497 TOTAL -152.886403 ITN= 1 MaxIt= 64 E= -152.8824141725 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8863997762 DE=-3.99D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8895184969 DE=-3.12D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8901601286 DE=-6.42D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8903609637 DE=-2.01D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8904393279 DE=-7.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8904739671 DE=-3.46D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8904906418 DE=-1.67D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8904991396 DE=-8.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8905036271 DE=-4.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8905060445 DE=-2.42D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8905073582 DE=-1.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8905080731 DE=-7.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8905084603 DE=-3.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8905086680 DE=-2.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8905087777 DE=-1.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8905088344 DE=-5.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8905088627 DE=-2.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8905088761 DE=-1.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8905088819 DE=-5.79D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9265272503 ( 1) 0.6330841 ( 3)-0.4768364 ( 10) 0.2663252 ( 7)-0.2498181 ( 16)-0.2295092 ( 20) 0.2133495 ( 4)-0.1963184 ( 13) 0.1665470 ( 12)-0.1622797 ( 6)-0.1101052 ( 18)-0.1097422 ( 2)-0.0862018 ( 14) 0.0792756 ( 5) 0.0578596 ( 11)-0.0403050 ( 17) 0.0377331 ( 19) 0.0354100 ( 9)-0.0329379 ( 8)-0.0270232 ( 15) 0.0184520 ( ( 2) EIGENVALUE -152.8905088839 ( 6) 0.4610256 ( 5)-0.4455276 ( 4)-0.3347362 ( 14)-0.3219989 ( 7)-0.2987476 ( 2) 0.2899526 ( 17)-0.2612914 ( 13) 0.2093872 ( 18)-0.1915768 ( 12) 0.1277506 ( 19)-0.1256469 ( 10)-0.0712536 ( 3) 0.0650597 ( 11)-0.0642663 ( 9)-0.0506428 ( 16) 0.0316148 ( 8)-0.0315493 ( 1) 0.0261991 ( 15) 0.0163712 ( 20) 0.0052125 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.124937D+01 2 -0.598704D-01 0.102653D+01 3 -0.250365D+00 0.300439D-01 0.978921D+00 4 -0.532353D-01 -0.417861D-01 -0.217812D+00 0.745180D+00 Density Matrix for State 1 1 2 3 4 1 0.157329D+01 2 0.598699D-01 0.117226D+01 3 0.250365D+00 -0.300437D-01 0.822406D+00 4 0.532351D-01 0.417859D-01 0.217812D+00 0.432051D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.141133D+01 2 -0.234764D-06 0.109939D+01 3 -0.175516D-06 0.545320D-07 0.900664D+00 4 -0.128298D-06 -0.102228D-06 -0.911973D-07 0.588615D+00 MCSCF converged. Leave Link 510 at Thu Dec 11 18:26:09 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:26:09 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:26:09 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0360184 Derivative Coupling 0.0019597932 -0.0382895819 0.0157127589 0.0031453914 0.0303844907 0.0069045940 0.0083384716 -0.0018208640 -0.0107086729 -0.0049781470 0.0113754739 -0.0232725621 -0.0098624623 -0.0003345005 0.0077071201 -0.0022204625 0.0021016677 -0.0019657173 -0.0079111007 0.0067850986 0.0032180547 0.0014299859 -0.0027298576 0.0031949933 0.0028277389 -0.0015387996 0.0013862448 0.0072707914 -0.0059331275 -0.0021768136 Unscaled Gradient Difference -0.0083878502 0.0211011380 -0.0413492282 -0.0275659278 0.0105671972 -0.0100606105 0.0071562852 -0.0050016842 -0.0043855015 -0.0060728501 -0.0317359956 0.0498363771 0.0033549221 0.0018455025 -0.0027717238 0.0014385967 -0.0095548556 0.0042330891 0.0165548606 -0.0130623252 -0.0080490162 -0.0007478878 0.0065199779 -0.0030638118 0.0290206480 0.0076584399 0.0094831595 -0.0147507967 0.0116626051 0.0061272663 Gradient of iOther State 0.0016328386 0.0098399808 0.0376381240 0.0292964282 -0.0418209424 0.0107085947 -0.0113037772 0.0112640125 0.0050669221 0.0102484475 0.0318264370 -0.0431108143 0.0019160307 -0.0030351931 0.0012642089 -0.0010331836 0.0067461645 -0.0025571557 -0.0144935458 0.0125385366 0.0065297427 0.0001963969 -0.0089708350 0.0022752283 -0.0294170551 -0.0084442883 -0.0100696922 0.0129574199 -0.0099438727 -0.0077451585 Gradient of iVec State. -0.0067550117 0.0309411187 -0.0037111042 0.0017305004 -0.0312537452 0.0006479842 -0.0041474920 0.0062623283 0.0006814207 0.0041755974 0.0000904414 0.0067255629 0.0052709528 -0.0011896906 -0.0015075149 0.0004054131 -0.0028086910 0.0016759334 0.0020613147 -0.0005237885 -0.0015192736 -0.0005514909 -0.0024508572 -0.0007885836 -0.0003964071 -0.0007858484 -0.0005865327 -0.0017933768 0.0017187324 -0.0016178922 The angle between DerCp and UGrDif has cos=-0.529 and it is: 2.128 rad or :121.91 degrees. The length**2 of DerCp is:0.0040 and GrDif is:0.0089 But the length of DerCp is:0.0632 and GrDif is:0.0943 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0632) and UGrDif(L=0.0943) is 121.91 degs Angle of Force (L=0.0467) and UGrDif(L=0.0943) is 79.15 degs Angle of Force (L=0.0467) and DerCp (L=0.0632) is 149.37 degs Angle of UGrDif(L=0.0943) and DerCp (L=0.0632) is 121.91 degs Angle of UGrDif(L=0.0943) and Force (L=0.0187) is 90.00 degs Angle of Dercpl(L=0.0632) and Force (L=0.0187) is 90.00 degs Projected Gradient of iVec State. -0.0067621632 0.0049205771 0.0009772336 -0.0008651332 -0.0056010736 0.0041939876 0.0036722786 0.0039246279 -0.0084807259 -0.0008227723 0.0031547087 -0.0023084963 -0.0018124509 -0.0011126422 0.0040004008 -0.0010641742 -0.0029189271 0.0009172064 -0.0010804070 0.0023789550 -0.0004822110 0.0004276478 -0.0033870167 0.0011438907 0.0071280717 -0.0005837377 0.0022330440 0.0011791028 -0.0007754715 -0.0021943298 Projected Ivec Gradient: RMS= 0.00342 MAX= 0.00848 SCoeff= 0.763639398366935 Scaled Projected Gradient of iVec State. -0.0131674561 0.0210342374 -0.0305986661 -0.0219155618 0.0024684546 -0.0034886910 0.0091370999 0.0001051448 -0.0118296676 -0.0054602399 -0.0210801479 0.0357485248 0.0007494998 0.0002966563 0.0018838033 0.0000343950 -0.0102153912 0.0041497600 0.0115615367 -0.0075959511 -0.0066287569 -0.0001434688 0.0015918953 -0.0011957567 0.0292893819 0.0052645487 0.0094747582 -0.0100851868 0.0081305532 0.0024846922 Leave Link 1003 at Thu Dec 11 18:26:11 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013167456 -0.021034237 0.030598666 2 6 0.021915562 -0.002468455 0.003488691 3 6 -0.009137100 -0.000105145 0.011829668 4 6 0.005460240 0.021080148 -0.035748525 5 1 -0.000749500 -0.000296656 -0.001883803 6 1 -0.000034395 0.010215391 -0.004149760 7 1 -0.011561537 0.007595951 0.006628757 8 1 0.000143469 -0.001591895 0.001195757 9 1 -0.029289382 -0.005264549 -0.009474758 10 1 0.010085187 -0.008130553 -0.002484692 ------------------------------------------------------------------- Cartesian Forces: Max 0.035748525 RMS 0.013590009 Leave Link 716 at Thu Dec 11 18:26:11 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037839131 RMS 0.010446611 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.01066 0.02269 0.02466 0.02768 0.02940 Eigenvalues --- 0.06298 0.13334 0.14446 0.15773 0.16001 Eigenvalues --- 0.16007 0.16121 0.16766 0.18559 0.23754 Eigenvalues --- 0.35517 0.35589 0.35897 0.35917 0.35947 Eigenvalues --- 0.35967 0.49577 0.97263 3.122951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 58.89 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.134 Iteration 1 RMS(Cart)= 0.08950398 RMS(Int)= 0.00492895 Iteration 2 RMS(Cart)= 0.00652326 RMS(Int)= 0.00144611 Iteration 3 RMS(Cart)= 0.00002712 RMS(Int)= 0.00144594 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00144594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89327 -0.00488 0.00000 0.02928 0.02928 2.92255 R2 2.83057 0.03784 0.00000 0.06990 0.06990 2.90047 R3 2.05273 0.00152 0.00000 0.00167 0.00167 2.05441 R4 2.82291 -0.00272 0.00000 0.04620 0.04620 2.86911 R5 2.05800 -0.00164 0.00000 -0.00062 -0.00062 2.05738 R6 2.04456 0.00012 0.00000 0.00115 0.00115 2.04571 R7 2.04588 0.00017 0.00000 0.00121 0.00121 2.04709 R8 2.04300 -0.00128 0.00000 -0.00015 -0.00015 2.04286 R9 2.04268 -0.00084 0.00000 -0.00033 -0.00033 2.04235 A1 2.13264 0.00243 0.00000 -0.02317 -0.02589 2.10676 A2 2.04995 -0.00132 0.00000 0.00500 0.00198 2.05194 A3 2.06652 -0.00295 0.00000 -0.01489 -0.01758 2.04894 A4 2.04680 -0.02424 0.00000 -0.06268 -0.06268 1.98412 A5 2.06510 0.01512 0.00000 0.03108 0.03106 2.09615 A6 2.08910 0.00640 0.00000 0.02514 0.02515 2.11425 A7 2.10937 -0.00548 0.00000 -0.01655 -0.02019 2.08918 A8 2.11361 0.00189 0.00000 -0.01540 -0.01904 2.09458 A9 2.03538 0.00193 0.00000 -0.00094 -0.00488 2.03049 A10 2.13192 -0.00089 0.00000 -0.00221 -0.00229 2.12964 A11 2.10728 -0.00130 0.00000 -0.00725 -0.00732 2.09996 A12 2.04387 0.00216 0.00000 0.00914 0.00907 2.05294 D1 -1.09110 -0.00677 0.00000 0.04953 0.04960 -1.04150 D2 2.47560 -0.00161 0.00000 0.05928 0.05941 2.53501 D3 1.76837 -0.01467 0.00000 -0.08642 -0.08655 1.68183 D4 -0.94811 -0.00952 0.00000 -0.07667 -0.07674 -1.02485 D5 0.84096 0.00934 0.00000 -0.06333 -0.06271 0.77825 D6 -2.31726 0.00757 0.00000 -0.08630 -0.08568 -2.40294 D7 -2.01595 0.01705 0.00000 0.07081 0.07019 -1.94577 D8 1.10902 0.01529 0.00000 0.04783 0.04721 1.15623 D9 1.78113 -0.00777 0.00000 -0.12896 -0.12833 1.65280 D10 -1.11487 0.00003 0.00000 0.03118 0.03050 -1.08437 D11 -1.79164 -0.01094 0.00000 -0.13776 -0.13708 -1.92872 D12 1.59554 -0.00313 0.00000 0.02237 0.02175 1.61729 Item Value Threshold Converged? Maximum Force 0.037839 0.000450 NO RMS Force 0.010447 0.000300 NO Maximum Displacement 0.303106 0.001800 NO RMS Displacement 0.092774 0.001200 NO Predicted change in Energy=-8.650741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:11 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038212 0.698704 0.705954 2 6 0 0.186162 -0.840563 0.682124 3 6 0 -0.880620 -1.543091 -0.138587 4 6 0 0.084356 1.510799 -0.595651 5 1 0 0.699565 -1.352388 1.494381 6 1 0 -0.682438 -1.795358 -1.172506 7 1 0 -0.451917 1.203203 -1.482459 8 1 0 -1.922960 -1.462841 0.145265 9 1 0 -0.478740 1.141391 1.553701 10 1 0 0.634294 2.440144 -0.639674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546545 0.000000 3 C 2.565765 1.518268 0.000000 4 C 1.534863 2.678055 3.235171 0.000000 5 H 2.294774 1.088719 2.280337 3.597855 0.000000 6 H 3.204418 2.259591 1.082544 3.442588 3.036189 7 H 2.298673 3.044593 3.087379 1.081033 4.088830 8 H 2.972011 2.263591 1.083275 3.663442 2.951263 9 H 1.087145 2.264925 3.198718 2.252389 2.758778 10 H 2.280053 3.565251 4.290946 1.080765 4.352213 6 7 8 9 10 6 H 0.000000 7 H 3.023339 0.000000 8 H 1.840104 3.452716 0.000000 9 H 4.012256 3.036908 3.294160 0.000000 10 H 4.467345 1.849368 4.731699 2.781457 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.1198450 5.1590166 4.2764640 Leave Link 202 at Thu Dec 11 18:26:11 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 98.4596148422 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:11 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.452D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:12 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:12 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.081082489140 Leave Link 401 at Thu Dec 11 18:26:12 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:26:13 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.001113 CU -0.000789 UV -0.001692 TOTAL -152.884662 ITN= 1 MaxIt= 64 E= -152.8810675028 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8865552856 DE=-5.49D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8882433000 DE=-1.69D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8888099577 DE=-5.67D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8890163817 DE=-2.06D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8891021721 DE=-8.58D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8891412509 DE=-3.91D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8891604645 DE=-1.92D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8891704609 DE=-1.00D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8891758636 DE=-5.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8891788531 DE=-2.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8891805300 DE=-1.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8891814775 DE=-9.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8891820147 DE=-5.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8891823196 DE=-3.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8891824925 DE=-1.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8891825905 DE=-9.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8891826458 DE=-5.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8891826769 DE=-3.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8891826944 DE=-1.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8891827041 DE=-9.73D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9161251508 ( 1) 0.5900374 ( 3)-0.4690397 ( 7)-0.2950521 ( 4)-0.2473220 ( 16)-0.2274952 ( 20) 0.2228478 ( 10) 0.2202127 ( 13) 0.1997130 ( 18)-0.1492722 ( 12)-0.1455900 ( 6)-0.1374599 ( 14) 0.0968086 ( 5) 0.0936563 ( 2)-0.0721949 ( 17) 0.0601309 ( 11)-0.0394766 ( 9)-0.0322607 ( 19) 0.0314395 ( 8)-0.0246437 ( 15) 0.0173067 ( ( 2) EIGENVALUE -152.8891827095 ( 6) 0.4616450 ( 5)-0.4440003 ( 2) 0.3499380 ( 14)-0.3264605 ( 4)-0.2940324 ( 7)-0.2758275 ( 17)-0.2756860 ( 13) 0.1936160 ( 18)-0.1800554 ( 19)-0.1586506 ( 12) 0.1128556 ( 10)-0.1033644 ( 11)-0.0311674 ( 8)-0.0305505 ( 3) 0.0220704 ( 9)-0.0199665 ( 1) 0.0197499 ( 15) 0.0188461 ( 16) 0.0106724 ( 20) 0.0053443 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.125832D+01 2 -0.862099D-01 0.101544D+01 3 -0.276236D+00 0.169462D-01 0.984267D+00 4 -0.445782D-01 -0.779585D-01 -0.249606D+00 0.741977D+00 Density Matrix for State 1 1 2 3 4 1 0.152379D+01 2 0.862096D-01 0.112174D+01 3 0.276236D+00 -0.169462D-01 0.873303D+00 4 0.445780D-01 0.779584D-01 0.249606D+00 0.481157D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.139106D+01 2 -0.180281D-06 0.106859D+01 3 -0.104723D-06 -0.231967D-07 0.928785D+00 4 -0.769565D-07 -0.530229D-07 0.233326D-07 0.611567D+00 MCSCF converged. Leave Link 510 at Thu Dec 11 18:26:14 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:26:14 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:26:15 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0269424 Derivative Coupling 0.0014056074 -0.0314471440 0.0148844383 0.0006951867 0.0262709989 0.0052853835 0.0079258655 -0.0017237961 -0.0097161677 -0.0040881774 0.0078465806 -0.0201995140 -0.0074837299 -0.0000986757 0.0058055213 -0.0017183250 0.0009490965 -0.0010677051 -0.0072548394 0.0055081801 0.0025204514 0.0009768749 -0.0017734103 0.0021837296 0.0034652085 -0.0012103884 0.0018427288 0.0060763286 -0.0043214418 -0.0015388661 Unscaled Gradient Difference -0.0083346911 0.0201051011 -0.0389939039 -0.0227259464 0.0108958830 -0.0082055581 0.0031827222 -0.0085564295 -0.0072479615 -0.0044759704 -0.0263028260 0.0474206406 0.0019263559 0.0013153265 -0.0016153415 0.0009818691 -0.0079838327 0.0027970800 0.0160566966 -0.0116544108 -0.0070346334 0.0003552914 0.0041165259 -0.0013216175 0.0263790971 0.0087232220 0.0096294209 -0.0133454243 0.0093414404 0.0045718744 Gradient of iOther State -0.0018685217 0.0069379770 0.0553260822 0.0391962160 -0.0453856683 0.0223531588 -0.0206640972 0.0098529818 -0.0040942648 0.0080915342 0.0398682424 -0.0617635118 0.0043474565 -0.0032914819 0.0001555454 -0.0003414520 0.0046548644 -0.0009994966 -0.0139676366 0.0108951532 0.0053231099 -0.0005868980 -0.0064826424 0.0006164722 -0.0260329115 -0.0090188437 -0.0106262075 0.0118263102 -0.0080305825 -0.0062908879 Gradient of iVec State. -0.0102032128 0.0270430781 0.0163321783 0.0164702695 -0.0344897853 0.0141476007 -0.0174813750 0.0012965523 -0.0113422262 0.0036155638 0.0135654164 -0.0143428712 0.0062738123 -0.0019761554 -0.0014597960 0.0006404171 -0.0033289684 0.0017975834 0.0020890600 -0.0007592575 -0.0017115236 -0.0002316066 -0.0023661165 -0.0007051453 0.0003461857 -0.0002956216 -0.0009967866 -0.0015191141 0.0013108579 -0.0017190135 The angle between DerCp and UGrDif has cos=-0.500 and it is: 2.094 rad or :119.99 degrees. The length**2 of DerCp is:0.0028 and GrDif is:0.0075 But the length of DerCp is:0.0533 and GrDif is:0.0865 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0533) and UGrDif(L=0.0865) is 119.99 degs Angle of Force (L=0.0607) and UGrDif(L=0.0865) is 110.05 degs Angle of Force (L=0.0607) and DerCp (L=0.0533) is 111.49 degs Angle of UGrDif(L=0.0865) and DerCp (L=0.0533) is 119.99 degs Angle of UGrDif(L=0.0865) and Force (L=0.0428) is 90.00 degs Angle of Dercpl(L=0.0533) and Force (L=0.0428) is 90.00 degs Projected Gradient of iVec State. -0.0131564582 0.0112823110 0.0092921656 0.0058586538 -0.0077019482 0.0144224620 -0.0094509967 -0.0043183009 -0.0228325351 -0.0019206916 0.0070274949 -0.0074931432 0.0011171691 -0.0014096462 0.0024809802 -0.0002781849 -0.0064819891 0.0023025506 0.0040696796 -0.0019991236 -0.0031159481 0.0007399577 -0.0017877450 0.0004259512 0.0161482257 0.0030079709 0.0052428687 -0.0031273546 0.0023809761 -0.0007253520 Projected Ivec Gradient: RMS= 0.00781 MAX= 0.02283 SCoeff= 0.622763070449785 Scaled Projected Gradient of iVec State. -0.0183469961 0.0238030255 -0.0149917977 -0.0082942263 -0.0009163946 0.0093123435 -0.0074689148 -0.0096469292 -0.0273462978 -0.0047081607 -0.0093529338 0.0220386805 0.0023168324 -0.0005905094 0.0014750052 0.0003332869 -0.0114540252 0.0040444687 0.0140691973 -0.0092570603 -0.0074968580 0.0009612201 0.0007758753 -0.0003971034 0.0325761532 0.0084404715 0.0112397164 -0.0114383920 0.0081984801 0.0021218425 Leave Link 1003 at Thu Dec 11 18:26:16 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018346996 -0.023803026 0.014991798 2 6 0.008294226 0.000916395 -0.009312343 3 6 0.007468915 0.009646929 0.027346298 4 6 0.004708161 0.009352934 -0.022038681 5 1 -0.002316832 0.000590509 -0.001475005 6 1 -0.000333287 0.011454025 -0.004044469 7 1 -0.014069197 0.009257060 0.007496858 8 1 -0.000961220 -0.000775875 0.000397103 9 1 -0.032576153 -0.008440471 -0.011239716 10 1 0.011438392 -0.008198480 -0.002121843 ------------------------------------------------------------------- Cartesian Forces: Max 0.032576153 RMS 0.012562815 Leave Link 716 at Thu Dec 11 18:26:16 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028020701 RMS 0.011587905 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.00933 0.02468 0.02538 0.02845 0.03134 Eigenvalues --- 0.06200 0.14136 0.14618 0.15458 0.15996 Eigenvalues --- 0.16005 0.16452 0.16852 0.20715 0.23738 Eigenvalues --- 0.35512 0.35622 0.35896 0.35924 0.35945 Eigenvalues --- 0.36060 0.54634 1.47768 3.450811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 66.56 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.128 Iteration 1 RMS(Cart)= 0.09761724 RMS(Int)= 0.00514323 Iteration 2 RMS(Cart)= 0.00725798 RMS(Int)= 0.00160315 Iteration 3 RMS(Cart)= 0.00003265 RMS(Int)= 0.00160294 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00160294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92255 -0.02076 0.00000 0.01443 0.01443 2.93697 R2 2.90047 0.01969 0.00000 0.06132 0.06132 2.96179 R3 2.05441 0.00329 0.00000 0.00359 0.00359 2.05800 R4 2.86911 -0.02655 0.00000 0.03596 0.03596 2.90507 R5 2.05738 -0.00247 0.00000 -0.00075 -0.00075 2.05664 R6 2.04571 0.00114 0.00000 0.00241 0.00241 2.04812 R7 2.04709 0.00097 0.00000 0.00239 0.00239 2.04948 R8 2.04286 -0.00181 0.00000 -0.00050 -0.00050 2.04235 R9 2.04235 -0.00114 0.00000 -0.00047 -0.00047 2.04188 A1 2.10676 0.00767 0.00000 -0.01870 -0.02144 2.08532 A2 2.05194 -0.00493 0.00000 -0.00667 -0.00985 2.04208 A3 2.04894 -0.00562 0.00000 -0.02464 -0.02745 2.02149 A4 1.98412 -0.02802 0.00000 -0.07099 -0.07144 1.91268 A5 2.09615 0.01651 0.00000 0.02688 0.02639 2.12254 A6 2.11425 0.00753 0.00000 0.02299 0.02254 2.13680 A7 2.08918 -0.00692 0.00000 -0.02481 -0.02874 2.06044 A8 2.09458 0.00199 0.00000 -0.02243 -0.02635 2.06823 A9 2.03049 0.00129 0.00000 -0.01033 -0.01493 2.01556 A10 2.12964 -0.00025 0.00000 -0.00082 -0.00115 2.12848 A11 2.09996 -0.00186 0.00000 -0.00815 -0.00849 2.09147 A12 2.05294 0.00199 0.00000 0.00737 0.00703 2.05998 D1 -1.04150 -0.00832 0.00000 0.03574 0.03570 -1.00580 D2 2.53501 -0.00039 0.00000 0.07995 0.07987 2.61488 D3 1.68183 -0.01731 0.00000 -0.10154 -0.10146 1.58037 D4 -1.02485 -0.00939 0.00000 -0.05733 -0.05729 -1.08214 D5 0.77825 0.01149 0.00000 -0.05591 -0.05524 0.72300 D6 -2.40294 0.00794 0.00000 -0.10470 -0.10401 -2.50694 D7 -1.94577 0.02032 0.00000 0.07699 0.07630 -1.86946 D8 1.15623 0.01677 0.00000 0.02821 0.02754 1.18378 D9 1.65280 -0.00755 0.00000 -0.09622 -0.09525 1.55755 D10 -1.08437 0.00236 0.00000 0.06734 0.06619 -1.01818 D11 -1.92872 -0.01321 0.00000 -0.14021 -0.13906 -2.06778 D12 1.61729 -0.00330 0.00000 0.02335 0.02238 1.63967 Item Value Threshold Converged? Maximum Force 0.028021 0.000450 NO RMS Force 0.011588 0.000300 NO Maximum Displacement 0.302373 0.001800 NO RMS Displacement 0.101922 0.001200 NO Predicted change in Energy=-7.398908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:16 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076957 0.668561 0.735309 2 6 0 0.243582 -0.876580 0.719549 3 6 0 -0.867896 -1.506125 -0.135774 4 6 0 0.077273 1.458220 -0.618540 5 1 0 0.718355 -1.407585 1.542395 6 1 0 -0.683834 -1.635349 -1.196005 7 1 0 -0.439955 1.092425 -1.494169 8 1 0 -1.900433 -1.320689 0.139369 9 1 0 -0.533971 1.091919 1.531272 10 1 0 0.535838 2.435204 -0.670859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554180 0.000000 3 C 2.526024 1.537299 0.000000 4 C 1.567312 2.696189 3.148611 0.000000 5 H 2.318008 1.088324 2.311310 3.646020 0.000000 6 H 3.101093 2.259465 1.083821 3.237734 3.084939 7 H 2.327536 3.040518 2.963246 1.080767 4.100298 8 H 2.867461 2.265092 1.084538 3.494007 2.972218 9 H 1.089047 2.266820 3.104897 2.264838 2.795704 10 H 2.304106 3.603688 4.217922 1.080517 4.438337 6 7 8 9 10 6 H 0.000000 7 H 2.754837 0.000000 8 H 1.833671 3.259533 0.000000 9 H 3.859857 3.026901 3.102465 0.000000 10 H 4.281680 1.852854 4.549573 2.792541 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 15.1089133 5.3954842 4.3756069 Leave Link 202 at Thu Dec 11 18:26:17 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 98.4145608051 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:17 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.478D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:17 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:17 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.061447229054 Leave Link 401 at Thu Dec 11 18:26:17 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:26:18 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.001231 CU -0.000721 UV -0.001887 TOTAL -152.880950 ITN= 1 MaxIt= 64 E= -152.8771105386 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8821519419 DE=-5.04D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8841426401 DE=-1.99D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8846774713 DE=-5.35D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8853929144 DE=-7.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8857479810 DE=-3.55D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8858062939 DE=-5.83D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8858266669 DE=-2.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8858368205 DE=-1.02D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8858426095 DE=-5.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8858460749 DE=-3.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8858481697 DE=-2.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8858494328 DE=-1.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8858501900 DE=-7.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8858506414 DE=-4.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8858509092 DE=-2.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8858510677 DE=-1.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8858511613 DE=-9.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8858512166 DE=-5.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8858512492 DE=-3.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8858512685 DE=-1.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8858512800 DE=-1.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -152.8858512868 DE=-6.79D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9045259647 ( 1) 0.5522663 ( 3)-0.4457341 ( 7)-0.3445358 ( 4)-0.3020641 ( 13) 0.2374814 ( 20) 0.2248807 ( 16)-0.2200242 ( 18)-0.1907117 ( 6)-0.1562596 ( 10) 0.1454862 ( 5) 0.1195787 ( 12)-0.1143593 ( 14) 0.1088472 ( 17) 0.0779658 ( 11)-0.0426968 ( 9)-0.0356164 ( 8)-0.0210040 ( 15) 0.0143260 ( 2) 0.0005375 ( 19)-0.0000388 ( ( 2) EIGENVALUE -152.8858512908 ( 6) 0.4605628 ( 5)-0.4370663 ( 2) 0.4133551 ( 14)-0.3287689 ( 17)-0.2826925 ( 4)-0.2477251 ( 7)-0.2375050 ( 19)-0.1939433 ( 13) 0.1684972 ( 18)-0.1588360 ( 10)-0.1240890 ( 12) 0.1073545 ( 8)-0.0317674 ( 15) 0.0237463 ( 3) 0.0152478 ( 1)-0.0112368 ( 16) 0.0074258 ( 20)-0.0060360 ( 11)-0.0054189 ( 9) 0.0014734 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.127267D+01 2 -0.847073D-01 0.100845D+01 3 -0.323181D+00 -0.817474D-02 0.992532D+00 4 -0.391134D-01 -0.760597D-01 -0.292097D+00 0.726344D+00 Density Matrix for State 1 1 2 3 4 1 0.147578D+01 2 0.847071D-01 0.109640D+01 3 0.323181D+00 0.817467D-02 0.899400D+00 4 0.391134D-01 0.760596D-01 0.292097D+00 0.528418D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.137422D+01 2 -0.109767D-06 0.105243D+01 3 -0.429000D-07 -0.368845D-07 0.945966D+00 4 -0.119871D-07 -0.359464D-07 0.159695D-07 0.627381D+00 MCSCF converged. Leave Link 510 at Thu Dec 11 18:26:20 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:26:20 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:26:20 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0186747 Derivative Coupling 0.0011655993 -0.0243216894 0.0125699583 -0.0018326609 0.0232362676 0.0038003553 0.0068723636 -0.0029134191 -0.0096313444 -0.0031075949 0.0041407134 -0.0155342113 -0.0057074063 0.0002774441 0.0043320879 -0.0013519237 0.0000055141 -0.0005413579 -0.0060502216 0.0039160737 0.0017587731 0.0007507548 -0.0012236608 0.0015492708 0.0048136467 -0.0005136521 0.0026694199 0.0044474431 -0.0026035916 -0.0009729517 Unscaled Gradient Difference -0.0067085745 0.0250591884 -0.0372457322 -0.0198408876 0.0073200201 -0.0081543402 -0.0010901045 -0.0123416726 -0.0080893149 -0.0038948501 -0.0230106089 0.0481730619 0.0024271636 0.0006965130 -0.0020868594 0.0008768918 -0.0072517507 0.0022450049 0.0168384746 -0.0109924837 -0.0066920714 0.0010703921 0.0032524293 -0.0008763138 0.0228748502 0.0099127697 0.0091640880 -0.0125533556 0.0073555953 0.0035624770 Gradient of iOther State -0.0026720149 -0.0012589015 0.0673894514 0.0468731575 -0.0448328735 0.0320586129 -0.0257550690 0.0108330275 -0.0100875912 0.0040599027 0.0449455338 -0.0771305087 0.0049288437 -0.0033570308 0.0001419199 -0.0001160392 0.0044063592 -0.0007869227 -0.0139525876 0.0094906684 0.0047073544 -0.0011764577 -0.0041743468 -0.0003381030 -0.0233214635 -0.0095880932 -0.0107880736 0.0111317282 -0.0064643431 -0.0051661394 Gradient of iVec State. -0.0093805894 0.0238002869 0.0301437193 0.0270322699 -0.0375128535 0.0239042727 -0.0268451735 -0.0015086451 -0.0181769061 0.0001650526 0.0219349249 -0.0289574468 0.0073560073 -0.0026605179 -0.0019449394 0.0007608525 -0.0028453915 0.0014580822 0.0028858870 -0.0015018152 -0.0019847169 -0.0001060656 -0.0009219175 -0.0012144169 -0.0004466133 0.0003246766 -0.0016239856 -0.0014216274 0.0008912522 -0.0016036624 The angle between DerCp and UGrDif has cos=-0.482 and it is: 2.074 rad or :118.81 degrees. The length**2 of DerCp is:0.0019 and GrDif is:0.0071 But the length of DerCp is:0.0435 and GrDif is:0.0844 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0435) and UGrDif(L=0.0844) is 118.81 degs Angle of Force (L=0.0821) and UGrDif(L=0.0844) is 116.17 degs Angle of Force (L=0.0821) and DerCp (L=0.0435) is 99.67 degs Angle of UGrDif(L=0.0844) and DerCp (L=0.0435) is 118.81 degs Angle of UGrDif(L=0.0844) and Force (L=0.0645) is 90.00 degs Angle of Dercpl(L=0.0435) and Force (L=0.0645) is 90.00 degs Projected Gradient of iVec State. -0.0127312546 0.0176547092 0.0172406568 0.0121879273 -0.0109517456 0.0220591563 -0.0211438035 -0.0123997506 -0.0325321297 -0.0053170569 0.0105753853 -0.0115925703 0.0036283191 -0.0019402388 0.0007226168 0.0000777217 -0.0076397591 0.0024379751 0.0083758333 -0.0051171880 -0.0047700849 0.0013040146 0.0000870582 -0.0003464648 0.0191917385 0.0064053202 0.0069360181 -0.0055734394 0.0033262093 -0.0001551734 Projected Ivec Gradient: RMS= 0.01178 MAX= 0.03253 SCoeff= 0.442667936069213 Scaled Projected Gradient of iVec State. -0.0157009255 0.0287476084 0.0007531654 0.0034050025 -0.0077114074 0.0184494913 -0.0216263578 -0.0178630134 -0.0361130100 -0.0070411822 0.0003893265 0.0097320996 0.0047027466 -0.0016319148 -0.0002011689 0.0004658936 -0.0108498766 0.0034317668 0.0158296861 -0.0099832080 -0.0077324503 0.0017778428 0.0015268044 -0.0007343808 0.0293177012 0.0107933855 0.0109926660 -0.0111304075 0.0065822955 0.0014218210 Leave Link 1003 at Thu Dec 11 18:26:21 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015700925 -0.028747608 -0.000753165 2 6 -0.003405003 0.007711407 -0.018449491 3 6 0.021626358 0.017863013 0.036113010 4 6 0.007041182 -0.000389326 -0.009732100 5 1 -0.004702747 0.001631915 0.000201169 6 1 -0.000465894 0.010849877 -0.003431767 7 1 -0.015829686 0.009983208 0.007732450 8 1 -0.001777843 -0.001526804 0.000734381 9 1 -0.029317701 -0.010793386 -0.010992666 10 1 0.011130407 -0.006582296 -0.001421821 ------------------------------------------------------------------- Cartesian Forces: Max 0.036113010 RMS 0.013610083 Leave Link 716 at Thu Dec 11 18:26:21 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043738917 RMS 0.013771690 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.01370 0.02618 0.02651 0.03155 0.03691 Eigenvalues --- 0.06481 0.13895 0.14664 0.15099 0.15996 Eigenvalues --- 0.16005 0.16455 0.16858 0.23280 0.23996 Eigenvalues --- 0.35515 0.35632 0.35896 0.35926 0.35945 Eigenvalues --- 0.36152 0.56872 1.69804 3.759721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 72.81 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.234 Iteration 1 RMS(Cart)= 0.09941883 RMS(Int)= 0.00490022 Iteration 2 RMS(Cart)= 0.00740756 RMS(Int)= 0.00122296 Iteration 3 RMS(Cart)= 0.00002652 RMS(Int)= 0.00122281 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00122281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93697 -0.03525 0.00000 0.00498 0.00498 2.94196 R2 2.96179 0.00447 0.00000 0.05967 0.05967 3.02147 R3 2.05800 0.00422 0.00000 0.00467 0.00467 2.06267 R4 2.90507 -0.04374 0.00000 0.03110 0.03110 2.93617 R5 2.05664 -0.00270 0.00000 -0.00055 -0.00055 2.05608 R6 2.04812 0.00199 0.00000 0.00352 0.00352 2.05164 R7 2.04948 0.00161 0.00000 0.00347 0.00347 2.05295 R8 2.04235 -0.00207 0.00000 -0.00080 -0.00080 2.04155 R9 2.04188 -0.00116 0.00000 -0.00032 -0.00032 2.04157 A1 2.08532 0.01310 0.00000 -0.00812 -0.00964 2.07568 A2 2.04208 -0.00811 0.00000 -0.01458 -0.01644 2.02565 A3 2.02149 -0.00748 0.00000 -0.02832 -0.02995 1.99154 A4 1.91268 -0.02876 0.00000 -0.08680 -0.08835 1.82432 A5 2.12254 0.01593 0.00000 0.02448 0.02275 2.14529 A6 2.13680 0.00747 0.00000 0.01861 0.01705 2.15384 A7 2.06044 -0.00695 0.00000 -0.02768 -0.03004 2.03040 A8 2.06823 0.00203 0.00000 -0.02187 -0.02421 2.04401 A9 2.01556 0.00038 0.00000 -0.01463 -0.01763 1.99793 A10 2.12848 0.00014 0.00000 -0.00274 -0.00445 2.12403 A11 2.09147 -0.00208 0.00000 -0.00987 -0.01158 2.07989 A12 2.05998 0.00148 0.00000 0.00446 0.00272 2.06269 D1 -1.00580 -0.00901 0.00000 0.00292 0.00296 -1.00284 D2 2.61488 0.00087 0.00000 0.08790 0.08766 2.70254 D3 1.58037 -0.01625 0.00000 -0.10225 -0.10200 1.47837 D4 -1.08214 -0.00637 0.00000 -0.01726 -0.01731 -1.09945 D5 0.72300 0.01378 0.00000 -0.01492 -0.01465 0.70835 D6 -2.50694 0.00758 0.00000 -0.12502 -0.12446 -2.63140 D7 -1.86946 0.02123 0.00000 0.08493 0.08437 -1.78510 D8 1.18378 0.01503 0.00000 -0.02517 -0.02544 1.15834 D9 1.55755 -0.00604 0.00000 -0.06892 -0.06842 1.48913 D10 -1.01818 0.00227 0.00000 0.05456 0.05339 -0.96479 D11 -2.06778 -0.01337 0.00000 -0.15317 -0.15200 -2.21979 D12 1.63967 -0.00507 0.00000 -0.02970 -0.03020 1.60948 Item Value Threshold Converged? Maximum Force 0.043739 0.000450 NO RMS Force 0.013772 0.000300 NO Maximum Displacement 0.296123 0.001800 NO RMS Displacement 0.104140 0.001200 NO Predicted change in Energy=-6.174272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:21 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108427 0.627470 0.748040 2 6 0 0.305939 -0.916766 0.746591 3 6 0 -0.857216 -1.457601 -0.130176 4 6 0 0.085154 1.405491 -0.648596 5 1 0 0.721294 -1.460503 1.592548 6 1 0 -0.683139 -1.478648 -1.201605 7 1 0 -0.419849 1.002583 -1.514491 8 1 0 -1.866184 -1.174593 0.156365 9 1 0 -0.589588 1.020936 1.489235 10 1 0 0.421075 2.431631 -0.685365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556816 0.000000 3 C 2.459930 1.553755 0.000000 4 C 1.598891 2.718119 3.058451 0.000000 5 H 2.334188 1.088032 2.336554 3.693417 0.000000 6 H 2.977151 2.255982 1.085681 3.035515 3.127307 7 H 2.353473 3.053385 2.856593 1.080342 4.125857 8 H 2.737992 2.265603 1.086377 3.333545 2.973114 9 H 1.091517 2.260128 2.972754 2.274529 2.808314 10 H 2.325381 3.643558 4.131391 1.080350 4.519704 6 7 8 9 10 6 H 0.000000 7 H 2.514702 0.000000 8 H 1.826506 3.102216 0.000000 9 H 3.673866 3.008575 2.868203 0.000000 10 H 4.095860 1.853856 4.352576 2.782154 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 14.4240637 5.6427961 4.4997026 Leave Link 202 at Thu Dec 11 18:26:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 98.6153063420 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.490D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.041560547386 Leave Link 401 at Thu Dec 11 18:26:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:26:23 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.001346 CU -0.000617 UV -0.001981 TOTAL -152.874812 ITN= 1 MaxIt= 64 E= -152.8708676251 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8770077827 DE=-6.14D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8788805329 DE=-1.87D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8795053005 DE=-6.25D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8797285725 DE=-2.23D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8798179198 DE=-8.93D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8798573308 DE=-3.94D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8798762473 DE=-1.89D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8798859575 DE=-9.71D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8798911805 DE=-5.22D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8798940760 DE=-2.90D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8798957115 DE=-1.64D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8798966458 DE=-9.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8798971835 DE=-5.38D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8798974945 DE=-3.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8798976751 DE=-1.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8798977803 DE=-1.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8798978418 DE=-6.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8798978778 DE=-3.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8798978990 DE=-2.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8798979115 DE=-1.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8798979189 DE=-7.40D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8899441547 ( 1) 0.4607889 ( 7)-0.3938846 ( 3)-0.3810967 ( 4)-0.3594955 ( 13) 0.2739237 ( 2) 0.2682213 ( 18)-0.2364593 ( 20) 0.1995865 ( 16)-0.1897630 ( 6)-0.1522892 ( 5) 0.1276741 ( 19)-0.1255941 ( 14) 0.1044224 ( 17) 0.0843111 ( 12)-0.0572574 ( 11)-0.0372283 ( 9)-0.0310961 ( 10) 0.0170128 ( 8)-0.0099249 ( 15) 0.0048983 ( ( 2) EIGENVALUE -152.8798979233 ( 6) 0.4588270 ( 5)-0.4381902 ( 2) 0.4328831 ( 14)-0.3278356 ( 17)-0.2913600 ( 19)-0.2083747 ( 4)-0.1796948 ( 7)-0.1756814 ( 1)-0.1676802 ( 10)-0.1391790 ( 13) 0.1250403 ( 18)-0.1211033 ( 3) 0.1108389 ( 12) 0.0892812 ( 20)-0.0746025 ( 16) 0.0563296 ( 8)-0.0339830 ( 9) 0.0333503 ( 11) 0.0331941 ( 15) 0.0313984 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.129797D+01 2 0.304280D-01 0.101601D+01 3 -0.378247D+00 -0.632759D-01 0.982329D+00 4 -0.363838D-01 0.505116D-01 -0.344757D+00 0.703688D+00 Density Matrix for State 1 1 2 3 4 1 0.142761D+01 2 -0.304283D-01 0.105614D+01 3 0.378246D+00 0.632756D-01 0.939335D+00 4 0.363837D-01 -0.505118D-01 0.344757D+00 0.576922D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.136279D+01 2 -0.159136D-06 0.103607D+01 3 -0.103109D-06 -0.136956D-06 0.960832D+00 4 -0.448162D-07 -0.690594D-07 0.401028D-07 0.640305D+00 MCSCF converged. Leave Link 510 at Thu Dec 11 18:26:24 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:26:25 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:26:25 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0100462 Derivative Coupling 0.0013060269 -0.0118833332 0.0065291131 -0.0061363855 0.0200650697 0.0008250119 0.0040677346 -0.0076077801 -0.0109489874 -0.0026808734 -0.0015148055 -0.0042717995 -0.0036371808 0.0006364199 0.0025897853 -0.0009388824 -0.0016648911 0.0000707183 -0.0022658456 0.0010519794 0.0002136990 0.0009322843 -0.0002823448 0.0008694202 0.0079688415 0.0017684038 0.0043389141 0.0013842803 -0.0005687181 -0.0002158750 Unscaled Gradient Difference -0.0023712989 0.0388125470 -0.0381824603 -0.0145804006 -0.0058105472 -0.0092778314 -0.0080859992 -0.0145053022 -0.0037605730 -0.0045271483 -0.0197098990 0.0518101273 0.0045728218 -0.0002902195 -0.0038173696 0.0013106351 -0.0053841154 0.0018446670 0.0193698104 -0.0110202311 -0.0067175149 0.0012312045 0.0027033356 -0.0010038274 0.0152253221 0.0098628466 0.0062126508 -0.0121449469 0.0053415852 0.0028921315 Gradient of iOther State -0.0050432385 -0.0173259987 0.0766776107 0.0532888555 -0.0383907042 0.0414598844 -0.0273123754 0.0131443705 -0.0155430414 -0.0004622887 0.0489019462 -0.0912462025 0.0041259592 -0.0034464969 0.0006295255 -0.0001123964 0.0044010019 -0.0015519536 -0.0143054093 0.0082605885 0.0045971031 -0.0017638924 -0.0011303640 -0.0010567400 -0.0192972850 -0.0093210220 -0.0094387690 0.0108820709 -0.0050933212 -0.0045274172 Gradient of iVec State. -0.0074145374 0.0214865482 0.0384951504 0.0387084550 -0.0442012513 0.0321820531 -0.0353983746 -0.0013609317 -0.0193036144 -0.0049894370 0.0291920472 -0.0394360751 0.0086987810 -0.0037367164 -0.0031878442 0.0011982387 -0.0009831135 0.0002927134 0.0050644011 -0.0027596426 -0.0021204118 -0.0005326879 0.0015729716 -0.0020605675 -0.0040719630 0.0005418246 -0.0032261182 -0.0012628760 0.0002482640 -0.0016352858 The angle between DerCp and UGrDif has cos=-0.268 and it is: 1.842 rad or :105.56 degrees. The length**2 of DerCp is:0.0010 and GrDif is:0.0079 But the length of DerCp is:0.0311 and GrDif is:0.0887 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0311) and UGrDif(L=0.0887) is 105.56 degs Angle of Force (L=0.1036) and UGrDif(L=0.0887) is 111.05 degs Angle of Force (L=0.1036) and DerCp (L=0.0311) is 108.13 degs Angle of UGrDif(L=0.0887) and DerCp (L=0.0311) is 105.56 degs Angle of UGrDif(L=0.0887) and Force (L=0.0862) is 90.00 degs Angle of Dercpl(L=0.0311) and Force (L=0.0862) is 90.00 degs Projected Gradient of iVec State. -0.0068273718 0.0257487716 0.0267597580 0.0216164818 -0.0181174268 0.0282177418 -0.0339598729 -0.0205612485 -0.0373992026 -0.0114297557 0.0159953891 -0.0168082039 0.0059317974 -0.0029684181 -0.0015304857 0.0005565538 -0.0064162797 0.0014239676 0.0125467767 -0.0073632045 -0.0055513563 0.0015157551 0.0026667640 -0.0013494259 0.0160572028 0.0086219590 0.0065763623 -0.0060075671 0.0023936938 -0.0003391555 Projected Ivec Gradient: RMS= 0.01573 MAX= 0.03740 SCoeff= 0.226648102581271 Scaled Projected Gradient of iVec State. -0.0073648222 0.0345455617 0.0181057758 0.0183118617 -0.0194343763 0.0261149390 -0.0357925493 -0.0238488477 -0.0382515293 -0.0124558253 0.0115281779 -0.0050655368 0.0069682187 -0.0030341958 -0.0023956853 0.0008536067 -0.0076365792 0.0018420579 0.0169369074 -0.0098609190 -0.0070738683 0.0017948053 0.0032794699 -0.0015769415 0.0195079931 0.0108573544 0.0079844479 -0.0087601963 0.0036043540 0.0003163406 Leave Link 1003 at Thu Dec 11 18:26:26 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007364822 -0.034545562 -0.018105776 2 6 -0.018311862 0.019434376 -0.026114939 3 6 0.035792549 0.023848848 0.038251529 4 6 0.012455825 -0.011528178 0.005065537 5 1 -0.006968219 0.003034196 0.002395685 6 1 -0.000853607 0.007636579 -0.001842058 7 1 -0.016936907 0.009860919 0.007073868 8 1 -0.001794805 -0.003279470 0.001576941 9 1 -0.019507993 -0.010857354 -0.007984448 10 1 0.008760196 -0.003604354 -0.000316341 ------------------------------------------------------------------- Cartesian Forces: Max 0.038251529 RMS 0.016151153 Leave Link 716 at Thu Dec 11 18:26:26 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056069157 RMS 0.015508985 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.01782 0.02798 0.02869 0.03277 0.05116 Eigenvalues --- 0.07524 0.13553 0.14429 0.15306 0.16005 Eigenvalues --- 0.16054 0.16520 0.17242 0.24013 0.27467 Eigenvalues --- 0.35614 0.35632 0.35917 0.35929 0.35981 Eigenvalues --- 0.36219 0.59604 1.79721 3.910581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 78.83 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.07971895 RMS(Int)= 0.00455668 Iteration 2 RMS(Cart)= 0.00533993 RMS(Int)= 0.00184462 Iteration 3 RMS(Cart)= 0.00001116 RMS(Int)= 0.00184459 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00184459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94196 -0.04927 0.00000 -0.00400 -0.00400 2.93796 R2 3.02147 -0.01296 0.00000 0.04502 0.04502 3.06648 R3 2.06267 0.00314 0.00000 0.00225 0.00225 2.06492 R4 2.93617 -0.05607 0.00000 0.01909 0.01909 2.95526 R5 2.05608 -0.00231 0.00000 -0.00025 -0.00025 2.05584 R6 2.05164 0.00154 0.00000 0.00171 0.00171 2.05335 R7 2.05295 0.00122 0.00000 0.00228 0.00228 2.05523 R8 2.04155 -0.00143 0.00000 0.00035 0.00035 2.04190 R9 2.04157 -0.00069 0.00000 0.00057 0.00057 2.04214 A1 2.07568 0.01606 0.00000 0.00416 0.00401 2.07969 A2 2.02565 -0.00879 0.00000 -0.00794 -0.00813 2.01752 A3 1.99154 -0.00708 0.00000 -0.01645 -0.01661 1.97493 A4 1.82432 -0.02187 0.00000 -0.08249 -0.08437 1.73996 A5 2.14529 0.01065 0.00000 0.01355 0.01151 2.15680 A6 2.15384 0.00517 0.00000 0.01131 0.00934 2.16318 A7 2.03040 -0.00408 0.00000 -0.01499 -0.01537 2.01503 A8 2.04401 0.00213 0.00000 -0.00872 -0.00910 2.03491 A9 1.99793 -0.00034 0.00000 -0.00853 -0.00904 1.98888 A10 2.12403 -0.00018 0.00000 -0.01316 -0.01863 2.10540 A11 2.07989 -0.00224 0.00000 -0.01619 -0.02169 2.05820 A12 2.06269 0.00075 0.00000 -0.00388 -0.00980 2.05289 D1 -1.00284 -0.00774 0.00000 -0.03550 -0.03518 -1.03802 D2 2.70254 0.00170 0.00000 0.05606 0.05574 2.75828 D3 1.47837 -0.01036 0.00000 -0.07251 -0.07218 1.40618 D4 -1.09945 -0.00091 0.00000 0.01906 0.01874 -1.08071 D5 0.70835 0.01641 0.00000 0.06183 0.06091 0.76926 D6 -2.63140 0.00655 0.00000 -0.13514 -0.13412 -2.76552 D7 -1.78510 0.01982 0.00000 0.09528 0.09425 -1.69085 D8 1.15834 0.00995 0.00000 -0.10170 -0.10078 1.05756 D9 1.48913 -0.00318 0.00000 -0.04387 -0.04411 1.44502 D10 -0.96479 0.00018 0.00000 0.00483 0.00429 -0.96050 D11 -2.21979 -0.01047 0.00000 -0.13531 -0.13477 -2.35456 D12 1.60948 -0.00711 0.00000 -0.08661 -0.08637 1.52311 Item Value Threshold Converged? Maximum Force 0.056069 0.000450 NO RMS Force 0.015509 0.000300 NO Maximum Displacement 0.227842 0.001800 NO RMS Displacement 0.082354 0.001200 NO Predicted change in Energy=-3.890686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:26 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124680 0.586055 0.740553 2 6 0 0.356082 -0.951185 0.761496 3 6 0 -0.849091 -1.410922 -0.122728 4 6 0 0.123202 1.366030 -0.682413 5 1 0 0.710762 -1.494382 1.634805 6 1 0 -0.687785 -1.358079 -1.195973 7 1 0 -0.401130 0.956826 -1.533977 8 1 0 -1.836999 -1.082585 0.192020 9 1 0 -0.631213 0.959166 1.435840 10 1 0 0.317405 2.429076 -0.677076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554700 0.000000 3 C 2.383570 1.563858 0.000000 4 C 1.622712 2.740180 2.995007 0.000000 5 H 2.339101 1.087901 2.351389 3.727825 0.000000 6 H 2.861799 2.255417 1.086585 2.888289 3.160351 7 H 2.363776 3.079460 2.792584 1.080525 4.157632 8 H 2.633141 2.269620 1.087581 3.256184 2.956737 9 H 1.092707 2.253648 2.844982 2.285099 2.803637 10 H 2.333140 3.673847 4.051370 1.080653 4.570891 6 7 8 9 10 6 H 0.000000 7 H 2.356948 0.000000 8 H 1.822941 3.033147 0.000000 9 H 3.507030 2.978717 2.677640 0.000000 10 H 3.952493 1.848808 4.210528 2.743160 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 14.1652507 5.8081891 4.6107058 Leave Link 202 at Thu Dec 11 18:26:27 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 98.9448566545 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:27 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.496D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:27 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:27 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.029780929996 Leave Link 401 at Thu Dec 11 18:26:27 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:26:28 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.001011 CU -0.000419 UV -0.001625 TOTAL -152.868508 ITN= 1 MaxIt= 64 E= -152.8654531633 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8696528135 DE=-4.20D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8708523302 DE=-1.20D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8711757651 DE=-3.23D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8712503884 DE=-7.46D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8712557736 DE=-5.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8712467149 DE= 9.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8712371948 DE= 9.52D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8712300875 DE= 7.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8712253321 DE= 4.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8712222968 DE= 3.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8712204026 DE= 1.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8712192335 DE= 1.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8712185157 DE= 7.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8712180758 DE= 4.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8712178064 DE= 2.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8712176412 DE= 1.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8712175399 DE= 1.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8712174777 DE= 6.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8712174394 DE= 3.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8712174158 DE= 2.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8712174012 DE= 1.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -152.8712173923 DE= 8.99D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8789089781 ( 2) 0.6302066 ( 7)-0.4236272 ( 4)-0.3900375 ( 19)-0.2991589 ( 13) 0.2927269 ( 18)-0.2659229 ( 10)-0.1349866 ( 1)-0.0575350 ( 3) 0.0399858 ( 20)-0.0274812 ( 16) 0.0216537 ( 12) 0.0194137 ( 6)-0.0139806 ( 11) 0.0111505 ( 9) 0.0105622 ( 8) 0.0072881 ( 14) 0.0072092 ( 15)-0.0070089 ( 5) 0.0050336 ( 17) 0.0028070 ( ( 2) EIGENVALUE -152.8712173867 ( 6) 0.4862142 ( 5)-0.4764063 ( 1)-0.3921191 ( 14)-0.3449786 ( 17)-0.3165039 ( 3) 0.2938730 ( 20)-0.1777472 ( 16) 0.1491333 ( 2)-0.0947440 ( 11) 0.0585433 ( 9) 0.0513187 ( 10)-0.0462031 ( 19) 0.0427167 ( 4)-0.0308244 ( 15) 0.0305689 ( 8)-0.0275604 ( 7)-0.0270089 ( 18)-0.0229819 ( 13) 0.0196790 ( 12) 0.0144348 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.132136D+01 2 0.283820D+00 0.105715D+01 3 0.240265D-01 0.219398D-01 0.931944D+00 4 -0.514926D-01 0.329823D+00 0.293055D-01 0.689542D+00 Density Matrix for State 1 1 2 3 4 1 0.140515D+01 2 -0.283820D+00 0.989060D+00 3 -0.240267D-01 -0.219400D-01 0.998684D+00 4 0.514925D-01 -0.329823D+00 -0.293055D-01 0.607106D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.136326D+01 2 -0.472675D-07 0.102311D+01 3 -0.747484D-07 -0.129126D-06 0.965314D+00 4 -0.264856D-07 -0.586363D-07 0.100132D-07 0.648324D+00 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 Thu Dec 11 18:26:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:26:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:26:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0076916 Derivative Coupling 0.0033779689 0.0179893350 -0.0129033821 -0.0083721172 0.0040687398 -0.0045543439 -0.0047112854 -0.0136134094 -0.0067416285 -0.0047874304 -0.0085382596 0.0220698649 0.0005981157 -0.0000750621 -0.0008106441 0.0002921231 -0.0022998325 0.0007722729 0.0083489230 -0.0044609332 -0.0029082055 0.0010774716 0.0006855482 0.0000217880 0.0084188767 0.0050875339 0.0040799342 -0.0042426460 0.0011563399 0.0009743442 Unscaled Gradient Difference -0.0055378285 0.0221751938 -0.0270661124 0.0090540436 -0.0347880405 -0.0013141753 -0.0061431090 0.0161710276 0.0211188987 0.0019315942 -0.0002067952 0.0201788199 0.0062294821 -0.0018746499 -0.0044333933 0.0019160877 0.0026611921 0.0001181378 0.0090498981 -0.0038687982 -0.0018329741 -0.0015852749 -0.0001518203 -0.0010901429 -0.0100887641 -0.0013288864 -0.0066435480 -0.0048261292 0.0012115770 0.0009644896 Gradient of iOther State -0.0079268227 -0.0196728193 0.0749945696 0.0494007113 -0.0240675845 0.0435309997 -0.0305393045 0.0026848904 -0.0290425697 -0.0053651641 0.0429653774 -0.0832776648 0.0031960518 -0.0028737697 0.0007308031 -0.0004210950 0.0009047612 -0.0016577251 -0.0081768132 0.0036489591 0.0026000990 -0.0009403352 0.0025706001 -0.0015386243 -0.0062723272 -0.0031908588 -0.0029421216 0.0070450988 -0.0029695559 -0.0033977660 Gradient of iVec State. -0.0134646513 0.0025023744 0.0479284573 0.0584547549 -0.0588556250 0.0422168244 -0.0366824135 0.0188559180 -0.0079236710 -0.0034335699 0.0427585822 -0.0630988449 0.0094255340 -0.0047484196 -0.0037025903 0.0014949927 0.0035659534 -0.0015395873 0.0008730849 -0.0002198391 0.0007671249 -0.0025256101 0.0024187798 -0.0026287672 -0.0163610913 -0.0045197451 -0.0095856695 0.0022189696 -0.0017579790 -0.0024332764 The angle between DerCp and UGrDif has cos= 0.239 and it is: 1.329 rad or : 76.17 degrees. The length**2 of DerCp is:0.0017 and GrDif is:0.0041 But the length of DerCp is:0.0411 and GrDif is:0.0637 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0411) and UGrDif(L=0.0637) is 76.17 degs Angle of Force (L=0.1389) and UGrDif(L=0.0637) is 85.08 degs Angle of Force (L=0.1389) and DerCp (L=0.0411) is 128.13 degs Angle of UGrDif(L=0.0637) and DerCp (L=0.0411) is 76.17 degs Angle of UGrDif(L=0.0637) and Force (L=0.1040) is 90.00 degs Angle of Dercpl(L=0.0411) and Force (L=0.1040) is 90.00 degs Projected Gradient of iVec State. -0.0027444714 0.0317172788 0.0329944085 0.0344055468 -0.0307731472 0.0325006318 -0.0441525501 -0.0210307353 -0.0347498054 -0.0154344718 0.0233254699 -0.0234662343 0.0074337330 -0.0039088310 -0.0031663079 0.0011299157 -0.0031342929 0.0001644624 0.0151017613 -0.0083439378 -0.0049010378 0.0007960863 0.0040699584 -0.0019907389 0.0083534052 0.0078429419 0.0033379165 -0.0048889550 0.0002352951 -0.0007232949 Projected Ivec Gradient: RMS= 0.01899 MAX= 0.04415 SCoeff= 0.241569282046411 Scaled Projected Gradient of iVec State. -0.0040822407 0.0370741244 0.0264560671 0.0365927256 -0.0391768691 0.0321831674 -0.0456365365 -0.0171243117 -0.0296481282 -0.0149678579 0.0232755146 -0.0185916513 0.0089385846 -0.0043616888 -0.0042372795 0.0015927836 -0.0024914306 0.0001930009 0.0172879387 -0.0092785206 -0.0053438280 0.0004131326 0.0040332832 -0.0022540840 0.0059162697 0.0075219238 0.0017330394 -0.0060547996 0.0005279749 -0.0004903038 Leave Link 1003 at Thu Dec 11 18:26:31 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004082241 -0.037074124 -0.026456067 2 6 -0.036592726 0.039176869 -0.032183167 3 6 0.045636537 0.017124312 0.029648128 4 6 0.014967858 -0.023275515 0.018591651 5 1 -0.008938585 0.004361689 0.004237280 6 1 -0.001592784 0.002491431 -0.000193001 7 1 -0.017287939 0.009278521 0.005343828 8 1 -0.000413133 -0.004033283 0.002254084 9 1 -0.005916270 -0.007521924 -0.001733039 10 1 0.006054800 -0.000527975 0.000490304 ------------------------------------------------------------------- Cartesian Forces: Max 0.045636537 RMS 0.019200291 Leave Link 716 at Thu Dec 11 18:26:32 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058675577 RMS 0.015997074 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.01941 0.02843 0.03384 0.03494 0.05338 Eigenvalues --- 0.08234 0.13032 0.14337 0.15726 0.16006 Eigenvalues --- 0.16079 0.16594 0.21206 0.24380 0.35184 Eigenvalues --- 0.35623 0.35750 0.35921 0.35932 0.36109 Eigenvalues --- 0.44957 0.71043 1.81196 3.727491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 79.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03915172 RMS(Int)= 0.00400149 Iteration 2 RMS(Cart)= 0.00305072 RMS(Int)= 0.00280542 Iteration 3 RMS(Cart)= 0.00001667 RMS(Int)= 0.00280539 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00280539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93796 -0.05868 0.00000 -0.00912 -0.00912 2.92884 R2 3.06648 -0.02841 0.00000 0.00527 0.00527 3.07175 R3 2.06492 0.00043 0.00000 -0.00031 -0.00031 2.06460 R4 2.95526 -0.05614 0.00000 -0.00404 -0.00404 2.95122 R5 2.05584 -0.00169 0.00000 -0.00104 -0.00104 2.05480 R6 2.05335 0.00008 0.00000 -0.00068 -0.00068 2.05267 R7 2.05523 -0.00020 0.00000 0.00025 0.00025 2.05548 R8 2.04190 0.00066 0.00000 0.00338 0.00338 2.04528 R9 2.04214 0.00057 0.00000 0.00268 0.00268 2.04482 A1 2.07969 0.01141 0.00000 0.00600 0.00600 2.08569 A2 2.01752 -0.00445 0.00000 0.00233 0.00233 2.01985 A3 1.97493 -0.00416 0.00000 -0.01062 -0.01062 1.96431 A4 1.73996 0.00633 0.00000 -0.00734 -0.00739 1.73256 A5 2.15680 -0.00483 0.00000 -0.01511 -0.01509 2.14171 A6 2.16318 -0.00279 0.00000 0.00971 0.00957 2.17276 A7 2.01503 0.00110 0.00000 -0.00233 -0.00233 2.01271 A8 2.03491 0.00056 0.00000 0.00472 0.00472 2.03963 A9 1.98888 -0.00024 0.00000 -0.00127 -0.00127 1.98761 A10 2.10540 -0.00158 0.00000 -0.03300 -0.04110 2.06430 A11 2.05820 -0.00250 0.00000 -0.02767 -0.03586 2.02234 A12 2.05289 -0.00030 0.00000 -0.02294 -0.03295 2.01994 D1 -1.03802 0.00062 0.00000 0.00009 0.00018 -1.03784 D2 2.75828 0.00248 0.00000 0.01091 0.01082 2.76910 D3 1.40618 0.00274 0.00000 -0.00740 -0.00731 1.39887 D4 -1.08071 0.00460 0.00000 0.00342 0.00333 -1.07738 D5 0.76926 0.01868 0.00000 0.11521 0.11262 0.88189 D6 -2.76552 0.00631 0.00000 -0.12545 -0.12286 -2.88838 D7 -1.69085 0.01692 0.00000 0.11788 0.11529 -1.57556 D8 1.05756 0.00454 0.00000 -0.12279 -0.12020 0.93736 D9 1.44502 -0.00116 0.00000 -0.04350 -0.04344 1.40158 D10 -0.96050 -0.00287 0.00000 -0.04435 -0.04429 -1.00479 D11 -2.35456 -0.00406 0.00000 -0.06720 -0.06726 -2.42182 D12 1.52311 -0.00577 0.00000 -0.06805 -0.06811 1.45500 Item Value Threshold Converged? Maximum Force 0.058676 0.000450 NO RMS Force 0.015997 0.000300 NO Maximum Displacement 0.101999 0.001800 NO RMS Displacement 0.039908 0.001200 NO Predicted change in Energy=-2.158669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:32 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149582 0.572339 0.725634 2 6 0 0.357520 -0.962949 0.767606 3 6 0 -0.843456 -1.404016 -0.127983 4 6 0 0.177178 1.345058 -0.704190 5 1 0 0.683474 -1.487523 1.662543 6 1 0 -0.679346 -1.321842 -1.198594 7 1 0 -0.440644 0.961964 -1.506027 8 1 0 -1.835209 -1.091086 0.190797 9 1 0 -0.614602 0.966062 1.399912 10 1 0 0.271419 2.421993 -0.657151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549874 0.000000 3 C 2.370816 1.561719 0.000000 4 C 1.625502 2.743284 2.988498 0.000000 5 H 2.325053 1.087352 2.354671 3.725759 0.000000 6 H 2.824482 2.251630 1.086228 2.844367 3.173457 7 H 2.341044 3.084115 2.767513 1.082316 4.159744 8 H 2.644320 2.270945 1.087713 3.284129 2.943971 9 H 1.092540 2.250758 2.829153 2.279869 2.788199 10 H 2.312609 3.673578 4.020113 1.082073 4.564546 6 7 8 9 10 6 H 0.000000 7 H 2.316735 0.000000 8 H 1.821997 3.006499 0.000000 9 H 3.462792 2.911145 2.680242 0.000000 10 H 3.900437 1.832841 4.183135 2.671381 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 14.2136944 5.8400448 4.6291869 Leave Link 202 at Thu Dec 11 18:26:32 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 99.1231582752 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:32 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.485D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:32 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:32 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.033160367857 Leave Link 401 at Thu Dec 11 18:26:33 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:26:34 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000370 CU -0.000161 UV -0.000926 TOTAL -152.869126 ITN= 1 MaxIt= 64 E= -152.8676687868 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8695245043 DE=-1.86D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8701810082 DE=-6.57D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8704024356 DE=-2.21D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8704394075 DE=-3.70D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8705207530 DE=-8.13D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8705295708 DE=-8.82D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8705288176 DE= 7.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8705266036 DE= 2.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8705246651 DE= 1.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8705232511 DE= 1.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8705222882 DE= 9.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8705216523 DE= 6.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8705212388 DE= 4.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8705209722 DE= 2.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8705208010 DE= 1.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8705206914 DE= 1.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8705206212 DE= 7.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8705205763 DE= 4.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8705205475 DE= 2.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8705205291 DE= 1.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8705205173 DE= 1.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -152.8705205098 DE= 7.56D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8787287543 ( 7) 0.4368181 ( 1) 0.4225048 ( 4) 0.3869170 ( 3)-0.3364513 ( 2)-0.3033472 ( 13)-0.3023041 ( 18) 0.2667324 ( 20) 0.1906463 ( 16)-0.1737203 ( 19) 0.1445100 ( 10) 0.1023459 ( 6) 0.0566518 ( 11)-0.0452678 ( 5)-0.0445190 ( 8)-0.0402512 ( 9)-0.0402137 ( 14)-0.0401537 ( 15) 0.0358251 ( 12)-0.0336812 ( 17)-0.0288325 ( ( 2) EIGENVALUE -152.8705205049 ( 6) 0.4714796 ( 5)-0.4683275 ( 2)-0.4670116 ( 14)-0.3409504 ( 17)-0.3078989 ( 19) 0.2241743 ( 1)-0.1718691 ( 3) 0.1170574 ( 7)-0.0883320 ( 4)-0.0843967 ( 20)-0.0786307 ( 13) 0.0618468 ( 16) 0.0614476 ( 18)-0.0586244 ( 12)-0.0391950 ( 11) 0.0345867 ( 9) 0.0283522 ( 15) 0.0063412 ( 8)-0.0029905 ( 10) 0.0008460 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.133003D+01 2 0.152677D+00 0.101271D+01 3 0.275397D+00 0.662332D-01 0.967726D+00 4 -0.535811D-01 0.186392D+00 0.277278D+00 0.689532D+00 Density Matrix for State 1 1 2 3 4 1 0.139733D+01 2 -0.152677D+00 0.103818D+01 3 -0.275397D+00 -0.662333D-01 0.940534D+00 4 0.535811D-01 -0.186392D+00 -0.277278D+00 0.623955D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.136368D+01 2 -0.270026D-08 0.102545D+01 3 -0.901148D-07 -0.754555D-07 0.954130D+00 4 0.953050D-08 -0.416459D-07 -0.316445D-07 0.656743D+00 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 Thu Dec 11 18:26:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:26:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:26:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0082082 Derivative Coupling -0.0031939690 -0.0212920508 0.0171794184 0.0050337208 0.0045073166 0.0043278327 0.0058323018 0.0082157600 0.0007695785 0.0043645844 0.0061841281 -0.0229904424 -0.0013900034 0.0005251671 0.0012621124 -0.0007353848 0.0002338836 -0.0006664682 -0.0088373573 0.0048462265 0.0031319916 -0.0004176297 0.0008597298 -0.0000902208 -0.0046804195 -0.0035813662 -0.0018296619 0.0040241567 -0.0004987946 -0.0010941402 Unscaled Gradient Difference -0.0092189748 0.0011253796 -0.0134605517 0.0160099906 -0.0355026029 0.0040346408 0.0002113344 0.0299781137 0.0260661502 0.0069357001 0.0077892128 -0.0027659491 0.0047975616 -0.0017927227 -0.0030126199 0.0012978300 0.0040809942 -0.0006186034 0.0000416405 0.0011457447 0.0011854233 -0.0025671984 -0.0009501140 -0.0012487790 -0.0168838905 -0.0059691985 -0.0101689285 -0.0006239935 0.0000951930 -0.0000107825 Gradient of iOther State -0.0078382152 -0.0110998119 0.0676189578 0.0432553965 -0.0240189841 0.0405350990 -0.0321746020 -0.0024675915 -0.0317607070 -0.0019033320 0.0366322000 -0.0722130130 0.0045815509 -0.0012980628 0.0002290036 -0.0003351341 -0.0000842772 -0.0013003812 -0.0046784016 0.0012232279 0.0026699470 -0.0006857389 0.0035750714 -0.0019182037 -0.0027472532 -0.0000988424 -0.0016532019 0.0025257297 -0.0023629292 -0.0022075006 Gradient of iVec State. -0.0170571900 -0.0099744323 0.0541584061 0.0592653870 -0.0595215871 0.0445697398 -0.0319632676 0.0275105222 -0.0056945568 0.0050323681 0.0444214128 -0.0749789621 0.0093791125 -0.0030907855 -0.0027836163 0.0009626959 0.0039967170 -0.0019189846 -0.0046367612 0.0023689726 0.0038553703 -0.0032529373 0.0026249574 -0.0031669827 -0.0196311437 -0.0060680409 -0.0118221305 0.0019017361 -0.0022677362 -0.0022182832 The angle between DerCp and UGrDif has cos= 0.091 and it is: 1.479 rad or : 84.76 degrees. The length**2 of DerCp is:0.0017 and GrDif is:0.0040 But the length of DerCp is:0.0410 and GrDif is:0.0631 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0410) and UGrDif(L=0.0631) is 84.76 degs Angle of Force (L=0.1502) and UGrDif(L=0.0631) is 61.69 degs Angle of Force (L=0.1502) and DerCp (L=0.0410) is 53.42 degs Angle of UGrDif(L=0.0631) and DerCp (L=0.0410) is 84.76 degs Angle of UGrDif(L=0.0631) and Force (L=0.1027) is 90.00 degs Angle of Dercpl(L=0.0410) and Force (L=0.1027) is 90.00 degs Projected Gradient of iVec State. -0.0012529292 0.0323348398 0.0326671335 0.0328659290 -0.0329516267 0.0316748700 -0.0440760488 -0.0194532942 -0.0335246017 -0.0108601044 0.0239565982 -0.0252841499 0.0073819800 -0.0023562607 -0.0023237480 0.0011556567 -0.0005918044 0.0000640371 0.0133524990 -0.0086732337 -0.0037291882 0.0001854440 0.0018279908 -0.0017248431 0.0069278534 0.0072527170 0.0021554932 -0.0056802797 -0.0013459261 0.0000249971 Projected Ivec Gradient: RMS= 0.01874 MAX= 0.04408 SCoeff= 0.260043274280147 Scaled Projected Gradient of iVec State. -0.0036502616 0.0326274872 0.0291668076 0.0370292194 -0.0421838398 0.0327240512 -0.0440210927 -0.0116576873 -0.0267462746 -0.0090565222 0.0259821306 -0.0260034164 0.0086295537 -0.0028224461 -0.0031071595 0.0014931486 0.0004694307 -0.0000968266 0.0133633273 -0.0083752905 -0.0034209268 -0.0004821387 0.0015809201 -0.0020495797 0.0025373112 0.0057004670 -0.0004888683 -0.0058425450 -0.0013211718 0.0000221932 Leave Link 1003 at Thu Dec 11 18:26:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003650262 -0.032627487 -0.029166808 2 6 -0.037029219 0.042183840 -0.032724051 3 6 0.044021093 0.011657687 0.026746275 4 6 0.009056522 -0.025982131 0.026003416 5 1 -0.008629554 0.002822446 0.003107160 6 1 -0.001493149 -0.000469431 0.000096827 7 1 -0.013363327 0.008375291 0.003420927 8 1 0.000482139 -0.001580920 0.002049580 9 1 -0.002537311 -0.005700467 0.000488868 10 1 0.005842545 0.001321172 -0.000022193 ------------------------------------------------------------------- Cartesian Forces: Max 0.044021093 RMS 0.018981953 Leave Link 716 at Thu Dec 11 18:26:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054460209 RMS 0.015431631 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.01785 0.02768 0.03542 0.03677 0.05112 Eigenvalues --- 0.08023 0.12857 0.14354 0.15785 0.16006 Eigenvalues --- 0.16179 0.16620 0.22311 0.23936 0.35256 Eigenvalues --- 0.35623 0.35727 0.35922 0.35933 0.36101 Eigenvalues --- 0.49562 0.80129 1.47023 2.534531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 76.56 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.04976314 RMS(Int)= 0.00534221 Iteration 2 RMS(Cart)= 0.00405033 RMS(Int)= 0.00378025 Iteration 3 RMS(Cart)= 0.00003297 RMS(Int)= 0.00378017 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00378017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92884 -0.05446 0.00000 -0.01806 -0.01806 2.91077 R2 3.07175 -0.03358 0.00000 -0.01191 -0.01191 3.05984 R3 2.06460 0.00003 0.00000 -0.00075 -0.00075 2.06385 R4 2.95122 -0.05237 0.00000 -0.01998 -0.01998 2.93124 R5 2.05480 -0.00139 0.00000 -0.00183 -0.00183 2.05297 R6 2.05267 -0.00035 0.00000 -0.00198 -0.00198 2.05069 R7 2.05548 -0.00031 0.00000 0.00012 0.00012 2.05560 R8 2.04528 0.00213 0.00000 0.00826 0.00826 2.05354 R9 2.04482 0.00183 0.00000 0.00697 0.00697 2.05179 A1 2.08569 0.01029 0.00000 0.01878 0.01866 2.10435 A2 2.01985 -0.00368 0.00000 0.00603 0.00594 2.02578 A3 1.96431 -0.00318 0.00000 -0.00840 -0.00857 1.95574 A4 1.73256 0.01444 0.00000 0.01525 0.01516 1.74772 A5 2.14171 -0.00822 0.00000 -0.03008 -0.03013 2.11157 A6 2.17276 -0.00628 0.00000 -0.00466 -0.00481 2.16795 A7 2.01271 0.00327 0.00000 0.00742 0.00739 2.02010 A8 2.03963 -0.00205 0.00000 -0.00016 -0.00019 2.03944 A9 1.98761 0.00022 0.00000 0.00254 0.00250 1.99011 A10 2.06430 -0.00191 0.00000 -0.05980 -0.06892 1.99538 A11 2.02234 -0.00143 0.00000 -0.04421 -0.05348 1.96886 A12 2.01994 -0.00160 0.00000 -0.05240 -0.06665 1.95330 D1 -1.03784 0.00153 0.00000 -0.02464 -0.02465 -1.06249 D2 2.76910 0.00250 0.00000 -0.00363 -0.00377 2.76533 D3 1.39887 0.00495 0.00000 -0.00479 -0.00464 1.39423 D4 -1.07738 0.00591 0.00000 0.01623 0.01624 -1.06114 D5 0.88189 0.01545 0.00000 0.14877 0.14375 1.02563 D6 -2.88838 0.00710 0.00000 -0.11601 -0.11106 -2.99944 D7 -1.57556 0.01254 0.00000 0.12451 0.11956 -1.45600 D8 0.93736 0.00419 0.00000 -0.14026 -0.13524 0.80212 D9 1.40158 0.00074 0.00000 -0.01447 -0.01443 1.38715 D10 -1.00479 -0.00123 0.00000 -0.02805 -0.02803 -1.03282 D11 -2.42182 -0.00104 0.00000 -0.04929 -0.04931 -2.47113 D12 1.45500 -0.00301 0.00000 -0.06287 -0.06291 1.39209 Item Value Threshold Converged? Maximum Force 0.054460 0.000450 NO RMS Force 0.015432 0.000300 NO Maximum Displacement 0.129771 0.001800 NO RMS Displacement 0.050641 0.001200 NO Predicted change in Energy=-4.782843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169857 0.561986 0.692504 2 6 0 0.350892 -0.966268 0.757591 3 6 0 -0.839198 -1.420115 -0.127711 4 6 0 0.245850 1.340627 -0.725153 5 1 0 0.646470 -1.455598 1.681398 6 1 0 -0.681712 -1.353611 -1.199342 7 1 0 -0.483035 1.006913 -1.458804 8 1 0 -1.833632 -1.118016 0.193369 9 1 0 -0.592180 0.983516 1.351586 10 1 0 0.242602 2.420565 -0.612893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540315 0.000000 3 C 2.370584 1.551145 0.000000 4 C 1.619200 2.744327 3.025882 0.000000 5 H 2.296893 1.086384 2.341228 3.710911 0.000000 6 H 2.823785 2.246307 1.085180 2.888624 3.173820 7 H 2.291802 3.082416 2.790900 1.086684 4.147362 8 H 2.661862 2.261309 1.087775 3.348560 2.911890 9 H 1.092143 2.245856 2.833157 2.267745 2.755414 10 H 2.272371 3.655215 4.019517 1.085762 4.522336 6 7 8 9 10 6 H 0.000000 7 H 2.383037 0.000000 8 H 1.822654 3.011496 0.000000 9 H 3.460839 2.812606 2.701685 0.000000 10 H 3.929718 1.800146 4.181191 2.573159 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 14.5680090 5.7641026 4.6114694 Leave Link 202 at Thu Dec 11 18:26:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 99.2994670994 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.455D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.040210567419 Leave Link 401 at Thu Dec 11 18:26:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:26:39 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000455 CU -0.000271 UV -0.001082 TOTAL -152.870282 ITN= 1 MaxIt= 64 E= -152.8684738981 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8710055574 DE=-2.53D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8716807001 DE=-6.75D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8718438477 DE=-1.63D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8718819380 DE=-3.81D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8718882054 DE=-6.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8718867766 DE= 1.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8718840777 DE= 2.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8718817004 DE= 2.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8718799124 DE= 1.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8718786452 DE= 1.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8718777721 DE= 8.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8718771794 DE= 5.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8718767810 DE= 3.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8718765147 DE= 2.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8718763377 DE= 1.77D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8718762204 DE= 1.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8718761429 DE= 7.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8718760919 DE= 5.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8718760583 DE= 3.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8718760363 DE= 2.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8718760219 DE= 1.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -152.8718760124 DE= 9.44D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8804703480 ( 1) 0.4900388 ( 7) 0.4492819 ( 4) 0.3830612 ( 3)-0.3611246 ( 13)-0.3153681 ( 18) 0.2638187 ( 20) 0.2181952 ( 16)-0.1933735 ( 11)-0.0671128 ( 9)-0.0598602 ( 6) 0.0586779 ( 8)-0.0540643 ( 10) 0.0481583 ( 15) 0.0470405 ( 5)-0.0461052 ( 14)-0.0428506 ( 12)-0.0394955 ( 2)-0.0341524 ( 17)-0.0298261 ( 19) 0.0154253 ( ( 2) EIGENVALUE -152.8718760063 ( 2) 0.5172958 ( 6)-0.4707893 ( 5) 0.4593698 ( 14) 0.3485207 ( 17) 0.3003280 ( 19)-0.2528640 ( 7) 0.0842027 ( 4) 0.0775947 ( 12) 0.0604048 ( 13)-0.0595106 ( 18) 0.0536768 ( 10)-0.0229338 ( 8)-0.0135318 ( 15) 0.0103264 ( 3) 0.0080797 ( 11)-0.0067454 ( 16) 0.0038482 ( 9)-0.0031674 ( 1)-0.0020415 ( 20) 0.0003368 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.132812D+01 2 0.359044D-01 0.999586D+00 3 0.339807D+00 0.114397D-01 0.979287D+00 4 -0.679472D-01 0.439831D-01 0.330519D+00 0.693011D+00 Density Matrix for State 1 1 2 3 4 1 0.139103D+01 2 -0.359043D-01 0.107404D+01 3 -0.339807D+00 -0.114398D-01 0.899229D+00 4 0.679473D-01 -0.439831D-01 -0.330519D+00 0.635703D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.135957D+01 2 0.209855D-07 0.103681D+01 3 -0.107334D-06 -0.611288D-07 0.939258D+00 4 0.343865D-07 -0.350639D-07 -0.484787D-07 0.664357D+00 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 Thu Dec 11 18:26:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:26:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:26:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0085943 Derivative Coupling 0.0024473571 0.0207533725 -0.0176707089 -0.0025644125 -0.0099548709 -0.0037176594 -0.0053657336 -0.0025669244 0.0038670473 -0.0026986895 -0.0038377407 0.0199757215 0.0018259533 -0.0007885284 -0.0013469466 0.0009063733 0.0011215559 0.0005259356 0.0075788330 -0.0045027241 -0.0030420268 -0.0001411913 -0.0020405645 0.0000934047 0.0016005935 0.0018977344 0.0001026733 -0.0035890834 -0.0000813099 0.0012125593 Unscaled Gradient Difference -0.0113116538 -0.0120373604 -0.0038520504 0.0182698835 -0.0317512474 0.0079346575 0.0034954335 0.0343523325 0.0245114619 0.0094677224 0.0102441260 -0.0145271550 0.0043476702 -0.0016754734 -0.0024017636 0.0007204930 0.0033850248 -0.0010826479 -0.0045827666 0.0042198843 0.0031203396 -0.0027047945 0.0002189040 -0.0015612618 -0.0188387849 -0.0072609614 -0.0114537771 0.0011367973 0.0003047711 -0.0006878032 Gradient of iOther State -0.0120247720 -0.0069854740 0.0581164808 0.0355663629 -0.0232991758 0.0333920264 -0.0288590291 -0.0042137431 -0.0290621387 0.0152667507 0.0293635221 -0.0649871153 0.0046312656 0.0009564799 -0.0000401886 -0.0004097531 -0.0008775353 -0.0002198214 -0.0070715615 0.0017375002 0.0054934923 -0.0006205758 0.0034304818 -0.0015085553 -0.0014906009 0.0015339575 -0.0009582476 -0.0049880868 -0.0016460133 -0.0002259328 Gradient of iVec State. -0.0233364258 -0.0190228344 0.0542644305 0.0538362464 -0.0550504232 0.0413266839 -0.0253635957 0.0301385894 -0.0045506767 0.0247344731 0.0396076481 -0.0795142702 0.0089789358 -0.0007189935 -0.0024419522 0.0003107399 0.0025074895 -0.0013024692 -0.0116543280 0.0059573845 0.0086138318 -0.0033253703 0.0036493858 -0.0030698171 -0.0203293858 -0.0057270039 -0.0124120248 -0.0038512896 -0.0013412422 -0.0009137360 The angle between DerCp and UGrDif has cos=-0.169 and it is: 1.740 rad or : 99.72 degrees. The length**2 of DerCp is:0.0015 and GrDif is:0.0045 But the length of DerCp is:0.0382 and GrDif is:0.0673 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0382) and UGrDif(L=0.0673) is 99.72 degs Angle of Force (L=0.1502) and UGrDif(L=0.0673) is 48.40 degs Angle of Force (L=0.1502) and DerCp (L=0.0382) is 122.44 degs Angle of UGrDif(L=0.0673) and DerCp (L=0.0382) is 99.72 degs Angle of UGrDif(L=0.0673) and Force (L=0.0918) is 90.00 degs Angle of Dercpl(L=0.0382) and Force (L=0.0918) is 90.00 degs Projected Gradient of iVec State. -0.0042367449 0.0324702387 0.0289906929 0.0253719932 -0.0303319531 0.0244927506 -0.0391816583 -0.0195095457 -0.0301896803 0.0076315098 0.0195260701 -0.0260777876 0.0063891148 0.0001333264 -0.0015921489 0.0009184489 -0.0000242794 0.0010265207 0.0073963312 -0.0073326519 -0.0007196574 -0.0000058007 -0.0001432433 -0.0008533263 0.0072288682 0.0070942814 0.0028482004 -0.0115120621 -0.0018822432 0.0020744359 Projected Ivec Gradient: RMS= 0.01676 MAX= 0.03918 SCoeff= 0.255357042606729 Scaled Projected Gradient of iVec State. -0.0071252554 0.0293964140 0.0280070447 0.0300373366 -0.0384398578 0.0265189213 -0.0382890747 -0.0107374356 -0.0239305059 0.0100491594 0.0221419798 -0.0297873989 0.0074993230 -0.0002945176 -0.0022054561 0.0011024318 0.0008401105 0.0007500589 0.0062260895 -0.0062550747 0.0000771433 -0.0006964890 -0.0000873446 -0.0012520055 0.0024182518 0.0052401438 -0.0000766023 -0.0112217729 -0.0018044178 0.0018988005 Leave Link 1003 at Thu Dec 11 18:26:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007125255 -0.029396414 -0.028007045 2 6 -0.030037337 0.038439858 -0.026518921 3 6 0.038289075 0.010737436 0.023930506 4 6 -0.010049159 -0.022141980 0.029787399 5 1 -0.007499323 0.000294518 0.002205456 6 1 -0.001102432 -0.000840111 -0.000750059 7 1 -0.006226089 0.006255075 -0.000077143 8 1 0.000696489 0.000087345 0.001252006 9 1 -0.002418252 -0.005240144 0.000076602 10 1 0.011221773 0.001804418 -0.001898800 ------------------------------------------------------------------- Cartesian Forces: Max 0.038439858 RMS 0.017053563 Leave Link 716 at Thu Dec 11 18:26:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048278838 RMS 0.013592348 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- 0.02712 0.03407 0.03628 0.04766 0.05390 Eigenvalues --- 0.08049 0.12782 0.14488 0.15848 0.16000 Eigenvalues --- 0.16528 0.17075 0.22261 0.23816 0.35344 Eigenvalues --- 0.35627 0.35730 0.35922 0.35944 0.36112 Eigenvalues --- 0.49314 0.76420 1.33712 2.416701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 60.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03580198 RMS(Int)= 0.00094596 Iteration 2 RMS(Cart)= 0.00090213 RMS(Int)= 0.00021908 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00021908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91077 -0.04828 0.00000 -0.03262 -0.03262 2.87815 R2 3.05984 -0.03136 0.00000 -0.04091 -0.04091 3.01894 R3 2.06385 -0.00028 0.00000 -0.00297 -0.00297 2.06088 R4 2.93124 -0.04595 0.00000 -0.03785 -0.03785 2.89339 R5 2.05297 -0.00030 0.00000 0.00134 0.00134 2.05431 R6 2.05069 0.00053 0.00000 -0.00012 -0.00012 2.05057 R7 2.05560 -0.00025 0.00000 -0.00045 -0.00045 2.05514 R8 2.05354 0.00231 0.00000 0.01063 0.01063 2.06416 R9 2.05179 0.00157 0.00000 0.00756 0.00756 2.05935 A1 2.10435 0.00823 0.00000 0.02683 0.02667 2.13102 A2 2.02578 -0.00300 0.00000 0.00449 0.00437 2.03015 A3 1.95574 -0.00298 0.00000 -0.01322 -0.01345 1.94229 A4 1.74772 0.00811 0.00000 0.00726 0.00719 1.75491 A5 2.11157 -0.00403 0.00000 -0.02606 -0.02609 2.08549 A6 2.16795 -0.00447 0.00000 0.00147 0.00132 2.16927 A7 2.02010 0.00301 0.00000 0.01615 0.01561 2.03571 A8 2.03944 -0.00258 0.00000 0.01607 0.01554 2.05497 A9 1.99011 0.00012 0.00000 0.00631 0.00564 1.99576 A10 1.99538 0.00295 0.00000 -0.01610 -0.01630 1.97908 A11 1.96886 0.00425 0.00000 0.01087 0.01067 1.97954 A12 1.95330 -0.00184 0.00000 -0.03799 -0.03831 1.91499 D1 -1.06249 0.00235 0.00000 0.01172 0.01170 -1.05079 D2 2.76533 0.00390 0.00000 0.02745 0.02727 2.79260 D3 1.39423 0.00443 0.00000 0.03370 0.03388 1.42810 D4 -1.06114 0.00598 0.00000 0.04943 0.04946 -1.01168 D5 1.02563 0.00799 0.00000 0.05280 0.05262 1.07826 D6 -2.99944 0.01202 0.00000 -0.00612 -0.00607 -3.00551 D7 -1.45600 0.00622 0.00000 0.02605 0.02599 -1.43000 D8 0.80212 0.01024 0.00000 -0.03287 -0.03269 0.76942 D9 1.38715 0.00089 0.00000 0.01528 0.01550 1.40265 D10 -1.03282 0.00008 0.00000 -0.03778 -0.03792 -1.07074 D11 -2.47113 -0.00022 0.00000 -0.01596 -0.01581 -2.48694 D12 1.39209 -0.00102 0.00000 -0.06902 -0.06923 1.32285 Item Value Threshold Converged? Maximum Force 0.048279 0.000450 NO RMS Force 0.013592 0.000300 NO Maximum Displacement 0.080066 0.001800 NO RMS Displacement 0.035826 0.001200 NO Predicted change in Energy=-2.976870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180095 0.547922 0.667758 2 6 0 0.341484 -0.964404 0.748470 3 6 0 -0.827802 -1.418346 -0.129605 4 6 0 0.253563 1.336644 -0.719576 5 1 0 0.610180 -1.424083 1.696239 6 1 0 -0.670736 -1.387852 -1.202861 7 1 0 -0.525404 1.043405 -1.426936 8 1 0 -1.832544 -1.145214 0.184444 9 1 0 -0.557799 0.991848 1.336930 10 1 0 0.254876 2.420079 -0.602317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523053 0.000000 3 C 2.349012 1.531114 0.000000 4 C 1.597552 2.730881 3.017845 0.000000 5 H 2.265293 1.087092 2.324120 3.685777 0.000000 6 H 2.823180 2.238658 1.085117 2.917322 3.169675 7 H 2.265165 3.084669 2.799059 1.092308 4.139115 8 H 2.674139 2.253268 1.087535 3.365815 2.886207 9 H 1.090573 2.232021 2.834195 2.237501 2.707398 10 H 2.263549 3.645113 4.016112 1.089763 4.493015 6 7 8 9 10 6 H 0.000000 7 H 2.445882 0.000000 8 H 1.825729 3.015827 0.000000 9 H 3.482278 2.764536 2.742304 0.000000 10 H 3.964561 1.784395 4.205666 2.541842 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 14.9785628 5.8014563 4.6493146 Leave Link 202 at Thu Dec 11 18:26:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 99.9363115276 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.409D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.053497639785 Leave Link 401 at Thu Dec 11 18:26:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:26:44 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000176 CU -0.000141 UV -0.000281 TOTAL -152.875885 ITN= 1 MaxIt= 64 E= -152.8752876041 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8761274169 DE=-8.40D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8765443987 DE=-4.17D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8766659230 DE=-1.22D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8767042959 DE=-3.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8767182471 DE=-1.40D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8767234927 DE=-5.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8767254099 DE=-1.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8767259961 DE=-5.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8767260602 DE=-6.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8767259398 DE= 1.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8767257756 DE= 1.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8767256221 DE= 1.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8767254968 DE= 1.25D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8767254012 DE= 9.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8767253313 DE= 6.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8767252815 DE= 4.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8767252468 DE= 3.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8767252230 DE= 2.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8767252068 DE= 1.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8767251959 DE= 1.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8767251886 DE= 7.28D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8842953679 ( 1) 0.4899020 ( 7) 0.4652151 ( 4) 0.3835696 ( 3)-0.3264942 ( 13)-0.3217180 ( 18) 0.2590568 ( 20) 0.2059767 ( 16)-0.1729609 ( 2) 0.1239545 ( 11)-0.0853616 ( 9)-0.0763700 ( 8)-0.0639510 ( 19)-0.0594821 ( 15) 0.0553703 ( 6) 0.0481173 ( 5)-0.0444000 ( 12)-0.0356977 ( 14)-0.0356346 ( 17)-0.0272519 ( 10)-0.0118843 ( ( 2) EIGENVALUE -152.8767251838 ( 2) 0.5333325 ( 6)-0.4673008 ( 5) 0.4505735 ( 14) 0.3448874 ( 17) 0.2848696 ( 19)-0.2516207 ( 1)-0.1021833 ( 3) 0.0618400 ( 7) 0.0597006 ( 12) 0.0541644 ( 4) 0.0489142 ( 20)-0.0419126 ( 13)-0.0415827 ( 18) 0.0332671 ( 16) 0.0324919 ( 8)-0.0249194 ( 9) 0.0214789 ( 15) 0.0212453 ( 11) 0.0205063 ( 10) 0.0005171 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.135624D+01 2 -0.333172D-01 0.100558D+01 3 0.356371D+00 -0.473039D-01 0.971512D+00 4 -0.881505D-01 -0.442693D-01 0.343607D+00 0.666667D+00 Density Matrix for State 1 1 2 3 4 1 0.140169D+01 2 0.333174D-01 0.108756D+01 3 -0.356371D+00 0.473038D-01 0.876444D+00 4 0.881506D-01 0.442693D-01 -0.343607D+00 0.634306D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.137897D+01 2 0.746103D-07 0.104657D+01 3 -0.745117D-07 -0.416914D-07 0.923978D+00 4 0.345646D-07 -0.232738D-08 -0.242171D-07 0.650487D+00 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 Thu Dec 11 18:26:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:26:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:26:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0075702 Derivative Coupling 0.0021897738 0.0225061154 -0.0186100863 -0.0010324868 -0.0159797368 -0.0032036365 -0.0051792396 0.0018575084 0.0075754782 -0.0010222005 -0.0029146353 0.0184408089 0.0022098144 -0.0009671647 -0.0014091349 0.0010181779 0.0022295762 0.0003287496 0.0070222110 -0.0042985063 -0.0031982249 -0.0005637649 -0.0030291928 0.0000571879 -0.0008861790 0.0005834679 -0.0013738231 -0.0037561063 0.0000125680 0.0013926811 Unscaled Gradient Difference -0.0136522061 -0.0203804191 0.0017749408 0.0213350249 -0.0309406171 0.0110633018 0.0051190781 0.0379056167 0.0236005158 0.0107992683 0.0124836194 -0.0223374751 0.0042877250 -0.0016747746 -0.0022061910 0.0005036470 0.0023237178 -0.0013146675 -0.0075738898 0.0064120668 0.0050258549 -0.0026043321 0.0016453878 -0.0019144726 -0.0209283452 -0.0081198593 -0.0122890811 0.0027140299 0.0003452616 -0.0014027260 Gradient of iOther State -0.0103142599 -0.0116327828 0.0467325631 0.0241444983 -0.0193265700 0.0232833428 -0.0203285810 0.0000980282 -0.0213892628 0.0221944984 0.0219749326 -0.0469571329 0.0051297812 0.0023494603 0.0011028235 -0.0004849530 -0.0019521224 -0.0005861095 -0.0097653826 0.0018558178 0.0039725157 -0.0013316481 0.0025178942 -0.0015794100 -0.0007380692 0.0025219859 -0.0025661748 -0.0085058842 0.0015933562 -0.0020131551 Gradient of iVec State. -0.0239664660 -0.0320132019 0.0485075039 0.0454795232 -0.0502671871 0.0343466446 -0.0152095029 0.0380036449 0.0022112530 0.0329937667 0.0344585520 -0.0692946080 0.0094175062 0.0006746857 -0.0011033675 0.0000186941 0.0003715954 -0.0019007769 -0.0173392724 0.0082678847 0.0089983706 -0.0039359802 0.0041632820 -0.0034938826 -0.0216664144 -0.0055978734 -0.0148552560 -0.0057918543 0.0019386178 -0.0034158811 The angle between DerCp and UGrDif has cos=-0.123 and it is: 1.694 rad or : 97.08 degrees. The length**2 of DerCp is:0.0017 and GrDif is:0.0058 But the length of DerCp is:0.0410 and GrDif is:0.0759 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0410) and UGrDif(L=0.0759) is 97.08 degs Angle of Force (L=0.1409) and UGrDif(L=0.0759) is 35.67 degs Angle of Force (L=0.1409) and DerCp (L=0.0410) is 114.51 degs Angle of UGrDif(L=0.0759) and DerCp (L=0.0410) is 97.08 degs Angle of UGrDif(L=0.0759) and Force (L=0.0689) is 90.00 degs Angle of Dercpl(L=0.0410) and Force (L=0.0689) is 90.00 degs Projected Gradient of iVec State. -0.0019843944 0.0219180032 0.0255346728 0.0137499149 -0.0234358295 0.0149644196 -0.0282357159 -0.0143174341 -0.0233187124 0.0163846480 0.0133566901 -0.0170191073 0.0056941412 0.0020148484 0.0005137631 0.0004140258 -0.0005135195 0.0003454243 0.0012302982 -0.0056458483 -0.0017196860 -0.0008199576 -0.0015213498 -0.0006855886 0.0073739510 0.0066871619 0.0012603834 -0.0138069111 0.0014572777 0.0001244311 Projected Ivec Gradient: RMS= 0.01259 MAX= 0.02824 SCoeff= 0.199388353285339 Scaled Projected Gradient of iVec State. -0.0047064853 0.0178543850 0.0258885753 0.0180038704 -0.0296050282 0.0171703131 -0.0272150313 -0.0067594956 -0.0186130444 0.0185378963 0.0158457784 -0.0214729397 0.0065490636 0.0016809178 0.0000738743 0.0005144471 -0.0000501972 0.0000832950 -0.0002798473 -0.0043673568 -0.0007175891 -0.0013392311 -0.0011932786 -0.0010673121 0.0032010827 0.0050681565 -0.0011899162 -0.0132657652 0.0015261188 -0.0001552561 Leave Link 1003 at Thu Dec 11 18:26:47 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004706485 -0.017854385 -0.025888575 2 6 -0.018003870 0.029605028 -0.017170313 3 6 0.027215031 0.006759496 0.018613044 4 6 -0.018537896 -0.015845778 0.021472940 5 1 -0.006549064 -0.001680918 -0.000073874 6 1 -0.000514447 0.000050197 -0.000083295 7 1 0.000279847 0.004367357 0.000717589 8 1 0.001339231 0.001193279 0.001067312 9 1 -0.003201083 -0.005068157 0.001189916 10 1 0.013265765 -0.001526119 0.000155256 ------------------------------------------------------------------- Cartesian Forces: Max 0.029605028 RMS 0.012885250 Leave Link 716 at Thu Dec 11 18:26:47 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035171436 RMS 0.010510703 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- 0.02528 0.03311 0.03688 0.04645 0.06365 Eigenvalues --- 0.09053 0.13143 0.14802 0.15793 0.16219 Eigenvalues --- 0.16780 0.18103 0.22255 0.23085 0.35444 Eigenvalues --- 0.35605 0.35753 0.35920 0.35943 0.36083 Eigenvalues --- 0.38162 0.52189 1.05677 2.289921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 58.14 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.07027485 RMS(Int)= 0.00312227 Iteration 2 RMS(Cart)= 0.00498387 RMS(Int)= 0.00119539 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00119538 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87815 -0.03517 0.00000 -0.05772 -0.05772 2.82044 R2 3.01894 -0.02606 0.00000 -0.09222 -0.09222 2.92672 R3 2.06088 0.00084 0.00000 -0.00147 -0.00147 2.05942 R4 2.89339 -0.03504 0.00000 -0.07215 -0.07215 2.82124 R5 2.05431 -0.00097 0.00000 -0.00104 -0.00104 2.05327 R6 2.05057 0.00001 0.00000 -0.00319 -0.00319 2.04738 R7 2.05514 -0.00064 0.00000 -0.00361 -0.00361 2.05153 R8 2.06416 -0.00183 0.00000 0.00270 0.00270 2.06686 R9 2.05935 -0.00148 0.00000 0.00142 0.00142 2.06078 A1 2.13102 0.00633 0.00000 0.05989 0.05645 2.18747 A2 2.03015 -0.00378 0.00000 0.00730 0.00343 2.03358 A3 1.94229 -0.00066 0.00000 0.01630 0.01266 1.95495 A4 1.75491 0.00197 0.00000 0.00573 0.00521 1.76012 A5 2.08549 0.00089 0.00000 -0.02677 -0.02735 2.05814 A6 2.16927 -0.00419 0.00000 -0.02248 -0.02308 2.14619 A7 2.03571 0.00157 0.00000 0.02308 0.02201 2.05772 A8 2.05497 -0.00331 0.00000 0.01521 0.01415 2.06912 A9 1.99576 0.00078 0.00000 0.01189 0.01062 2.00638 A10 1.97908 0.00601 0.00000 0.02240 0.02225 2.00133 A11 1.97954 0.00159 0.00000 0.01406 0.01391 1.99344 A12 1.91499 0.00145 0.00000 -0.01323 -0.01346 1.90154 D1 -1.05079 -0.00024 0.00000 -0.05119 -0.05123 -1.10202 D2 2.79260 0.00302 0.00000 0.00177 0.00146 2.79406 D3 1.42810 0.00238 0.00000 0.08968 0.08999 1.51809 D4 -1.01168 0.00564 0.00000 0.14264 0.14267 -0.86901 D5 1.07826 0.00419 0.00000 0.08537 0.08591 1.16417 D6 -3.00551 0.01264 0.00000 0.09807 0.09878 -2.90673 D7 -1.43000 0.00290 0.00000 -0.04514 -0.04585 -1.47585 D8 0.76942 0.01136 0.00000 -0.03244 -0.03298 0.73644 D9 1.40265 -0.00018 0.00000 0.03161 0.03179 1.43445 D10 -1.07074 0.00092 0.00000 -0.04719 -0.04761 -1.11835 D11 -2.48694 -0.00064 0.00000 -0.02634 -0.02592 -2.51286 D12 1.32285 0.00047 0.00000 -0.10514 -0.10533 1.21753 Item Value Threshold Converged? Maximum Force 0.035171 0.000450 NO RMS Force 0.010511 0.000300 NO Maximum Displacement 0.178562 0.001800 NO RMS Displacement 0.067873 0.001200 NO Predicted change in Energy=-5.947174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:47 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148808 0.528163 0.605731 2 6 0 0.328122 -0.949339 0.717186 3 6 0 -0.811367 -1.434342 -0.116597 4 6 0 0.246800 1.345899 -0.705885 5 1 0 0.562576 -1.361105 1.694968 6 1 0 -0.675816 -1.466189 -1.191040 7 1 0 -0.542801 1.137896 -1.433567 8 1 0 -1.823347 -1.217482 0.211198 9 1 0 -0.522990 0.992540 1.327325 10 1 0 0.315929 2.423958 -0.556772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492511 0.000000 3 C 2.301113 1.492936 0.000000 4 C 1.548751 2.701826 3.032609 0.000000 5 H 2.219679 1.086544 2.274830 3.632035 0.000000 6 H 2.808171 2.217284 1.083427 2.999072 3.142244 7 H 2.238042 3.121025 2.902231 1.093735 4.153865 8 H 2.663142 2.226374 1.085625 3.420156 2.813330 9 H 1.089797 2.206255 2.838632 2.202585 2.617873 10 H 2.230108 3.605864 4.043641 1.090516 4.411108 6 7 8 9 10 6 H 0.000000 7 H 2.618734 0.000000 8 H 1.828922 3.145290 0.000000 9 H 3.522906 2.764787 2.796581 0.000000 10 H 4.064369 1.777679 4.292594 2.510491 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.1010105 5.7801919 4.7107155 Leave Link 202 at Thu Dec 11 18:26:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.1869938151 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.294D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.079732431302 Leave Link 401 at Thu Dec 11 18:26:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:26:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000424 CU -0.001163 UV -0.000834 TOTAL -152.883524 ITN= 1 MaxIt= 64 E= -152.8811034819 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8847592992 DE=-3.66D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8857123793 DE=-9.53D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8860018138 DE=-2.89D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8861138106 DE=-1.12D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8861637013 DE=-4.99D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8861876514 DE=-2.40D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8861996442 DE=-1.20D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8862057710 DE=-6.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8862089145 DE=-3.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8862105145 DE=-1.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8862113130 DE=-7.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8862116982 DE=-3.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8862118737 DE=-1.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8862119458 DE=-7.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8862119690 DE=-2.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8862119708 DE=-1.80D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8910304572 ( 1) 0.4803788 ( 7) 0.4769402 ( 4) 0.3774567 ( 13)-0.3129707 ( 3)-0.2668057 ( 2) 0.2527523 ( 18) 0.2419391 ( 20) 0.1757467 ( 16)-0.1326235 ( 11)-0.1091903 ( 19)-0.1085891 ( 9)-0.0977794 ( 8)-0.0705755 ( 5)-0.0692202 ( 15) 0.0614137 ( 10)-0.0602395 ( 6) 0.0560641 ( 12)-0.0491616 ( 14)-0.0421743 ( 17)-0.0383949 ( ( 2) EIGENVALUE -152.8862119645 ( 2) 0.5523267 ( 6)-0.4520252 ( 5) 0.4316284 ( 14) 0.3231238 ( 17) 0.2519665 ( 19)-0.2342919 ( 1)-0.2035585 ( 3) 0.1085430 ( 20)-0.0733599 ( 7) 0.0678211 ( 16) 0.0532155 ( 10) 0.0506233 ( 11) 0.0474202 ( 9) 0.0462224 ( 13)-0.0452350 ( 4) 0.0428630 ( 8)-0.0415431 ( 15) 0.0350609 ( 12) 0.0306793 ( 18) 0.0275313 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.142066D+01 2 -0.864084D-01 0.102601D+01 3 0.366611D+00 -0.121243D+00 0.949388D+00 4 -0.118828D+00 -0.112761D+00 0.355840D+00 0.603939D+00 Density Matrix for State 1 1 2 3 4 1 0.144077D+01 2 0.864109D-01 0.109955D+01 3 -0.366612D+00 0.121242D+00 0.848196D+00 4 0.118828D+00 0.112760D+00 -0.355840D+00 0.611493D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.143071D+01 2 0.125115D-05 0.106278D+01 3 -0.118977D-07 -0.641593D-06 0.898792D+00 4 0.110605D-06 -0.211420D-06 0.307842D-06 0.607716D+00 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 Thu Dec 11 18:26:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:26:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:26:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0048185 Derivative Coupling 0.0028662665 0.0289881763 -0.0234021671 -0.0006662105 -0.0241164933 -0.0031236311 -0.0052301377 0.0057760913 0.0114901561 0.0001406488 -0.0037342233 0.0202093082 0.0025765723 -0.0010172151 -0.0013879715 0.0010992117 0.0037214345 -0.0000044791 0.0076566647 -0.0047857740 -0.0040430082 -0.0008249964 -0.0047020108 0.0003097586 -0.0023330979 -0.0006766130 -0.0018211543 -0.0052849215 0.0005466273 0.0017731883 Unscaled Gradient Difference -0.0200123762 -0.0312601464 0.0035376350 0.0301183886 -0.0323548948 0.0167669111 0.0044921320 0.0471075197 0.0227560529 0.0129920662 0.0160563751 -0.0284150112 0.0051356735 -0.0022140790 -0.0025512728 0.0004859904 0.0008021933 -0.0014471401 -0.0107115890 0.0080511606 0.0075573451 -0.0028326763 0.0031404487 -0.0024131342 -0.0248278779 -0.0091324261 -0.0136319889 0.0051602687 -0.0001961511 -0.0021593968 Gradient of iOther State -0.0061114382 -0.0186919910 0.0243980171 0.0024790191 -0.0081055929 0.0028283906 -0.0021661005 0.0054952124 -0.0050989802 0.0218303697 0.0091784550 -0.0196984940 0.0034458657 0.0035336407 0.0008846821 -0.0000113866 -0.0036235323 0.0006884424 -0.0091016795 0.0034692548 0.0025876339 -0.0005285655 0.0022466307 -0.0013985142 -0.0010592086 0.0031961319 -0.0021671514 -0.0087768756 0.0033017907 -0.0030240263 Gradient of iVec State. -0.0261238143 -0.0499521374 0.0279356521 0.0325974077 -0.0404604877 0.0195953017 0.0023260315 0.0526027321 0.0176570727 0.0348224359 0.0252348301 -0.0481135052 0.0085815392 0.0013195617 -0.0016665908 0.0004746038 -0.0028213389 -0.0007586977 -0.0198132685 0.0115204154 0.0101449790 -0.0033612418 0.0053870793 -0.0038116485 -0.0258870865 -0.0059362943 -0.0157991403 -0.0036166069 0.0031056396 -0.0051834231 The angle between DerCp and UGrDif has cos=-0.110 and it is: 1.681 rad or : 96.30 degrees. The length**2 of DerCp is:0.0028 and GrDif is:0.0088 But the length of DerCp is:0.0528 and GrDif is:0.0940 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0528) and UGrDif(L=0.0940) is 96.30 degs Angle of Force (L=0.1267) and UGrDif(L=0.0940) is 18.71 degs Angle of Force (L=0.1267) and DerCp (L=0.0528) is 107.43 degs Angle of UGrDif(L=0.0940) and DerCp (L=0.0528) is 96.30 degs Angle of UGrDif(L=0.0940) and Force (L=0.0321) is 90.00 degs Angle of Dercpl(L=0.0528) and Force (L=0.0321) is 90.00 degs Projected Gradient of iVec State. 0.0002112942 0.0028264996 0.0124055135 -0.0053041477 -0.0115391689 -0.0028119917 -0.0057639496 -0.0034398349 -0.0052829421 0.0186762758 0.0034242067 -0.0030551045 0.0033964780 0.0035993859 0.0008579213 0.0003902299 -0.0020548124 0.0010450795 -0.0028094045 -0.0007998606 -0.0012062621 -0.0002181628 -0.0007652711 -0.0006531395 0.0039877722 0.0051388015 0.0003473870 -0.0125663854 0.0036100541 -0.0016464615 Projected Ivec Gradient: RMS= 0.00586 MAX= 0.01868 SCoeff= 0.102529415431383 Scaled Projected Gradient of iVec State. -0.0018405631 -0.0003785850 0.0127682252 -0.0022161269 -0.0148564973 -0.0010928901 -0.0053033739 0.0013900716 -0.0029497773 0.0200083447 0.0050704575 -0.0059684790 0.0039230356 0.0033723777 0.0005963408 0.0004400582 -0.0019725640 0.0008967050 -0.0039076574 0.0000256202 -0.0004314119 -0.0005085955 -0.0004432827 -0.0009005567 0.0014421844 0.0042024592 -0.0010502928 -0.0120373061 0.0035899429 -0.0018678632 Leave Link 1003 at Thu Dec 11 18:26:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001840563 0.000378585 -0.012768225 2 6 0.002216127 0.014856497 0.001092890 3 6 0.005303374 -0.001390072 0.002949777 4 6 -0.020008345 -0.005070457 0.005968479 5 1 -0.003923036 -0.003372378 -0.000596341 6 1 -0.000440058 0.001972564 -0.000896705 7 1 0.003907657 -0.000025620 0.000431412 8 1 0.000508595 0.000443283 0.000900557 9 1 -0.001442184 -0.004202459 0.001050293 10 1 0.012037306 -0.003589943 0.001867863 ------------------------------------------------------------------- Cartesian Forces: Max 0.020008345 RMS 0.006122778 Leave Link 716 at Thu Dec 11 18:26:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011845214 RMS 0.004495643 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- 0.02166 0.03246 0.03767 0.04477 0.06078 Eigenvalues --- 0.08878 0.12924 0.15422 0.15711 0.16221 Eigenvalues --- 0.17001 0.17643 0.22166 0.25364 0.34590 Eigenvalues --- 0.35449 0.35635 0.35922 0.35943 0.36022 Eigenvalues --- 0.40374 0.52674 1.04808 2.285371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 52.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05271267 RMS(Int)= 0.00273969 Iteration 2 RMS(Cart)= 0.00314895 RMS(Int)= 0.00094845 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00094845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82044 -0.01168 0.00000 -0.03313 -0.03313 2.78731 R2 2.92672 -0.01185 0.00000 -0.08223 -0.08223 2.84449 R3 2.05942 -0.00020 0.00000 -0.00333 -0.00333 2.05608 R4 2.82124 -0.00609 0.00000 -0.03529 -0.03529 2.78595 R5 2.05327 -0.00011 0.00000 0.00154 0.00154 2.05481 R6 2.04738 0.00078 0.00000 0.00194 0.00194 2.04932 R7 2.05153 -0.00012 0.00000 -0.00039 -0.00039 2.05114 R8 2.06686 -0.00310 0.00000 -0.00273 -0.00273 2.06413 R9 2.06078 -0.00253 0.00000 -0.00274 -0.00274 2.05804 A1 2.18747 -0.00131 0.00000 0.02262 0.02076 2.20823 A2 2.03358 -0.00173 0.00000 -0.00578 -0.00795 2.02563 A3 1.95495 0.00330 0.00000 0.03167 0.02990 1.98485 A4 1.76012 -0.00214 0.00000 0.00655 0.00656 1.76668 A5 2.05814 0.00473 0.00000 0.00680 0.00681 2.06496 A6 2.14619 -0.00283 0.00000 -0.01726 -0.01726 2.12893 A7 2.05772 0.00005 0.00000 0.00915 0.00880 2.06652 A8 2.06912 -0.00184 0.00000 0.01402 0.01367 2.08279 A9 2.00638 0.00053 0.00000 0.00131 0.00090 2.00728 A10 2.00133 0.00546 0.00000 0.04432 0.04253 2.04386 A11 1.99344 -0.00096 0.00000 0.01600 0.01418 2.00763 A12 1.90154 0.00443 0.00000 0.03864 0.03610 1.93764 D1 -1.10202 -0.00008 0.00000 -0.01782 -0.01747 -1.11949 D2 2.79406 0.00202 0.00000 -0.00560 -0.00525 2.78881 D3 1.51809 0.00143 0.00000 0.10024 0.09989 1.61798 D4 -0.86901 0.00352 0.00000 0.11246 0.11210 -0.75691 D5 1.16417 -0.00025 0.00000 0.02132 0.02120 1.18537 D6 -2.90673 0.01012 0.00000 0.13099 0.13247 -2.77426 D7 -1.47585 -0.00048 0.00000 -0.08276 -0.08425 -1.56010 D8 0.73644 0.00989 0.00000 0.02690 0.02702 0.76346 D9 1.43445 -0.00309 0.00000 -0.03893 -0.03884 1.39561 D10 -1.11835 -0.00105 0.00000 -0.08269 -0.08277 -1.20112 D11 -2.51286 -0.00089 0.00000 -0.03706 -0.03698 -2.54984 D12 1.21753 0.00115 0.00000 -0.08082 -0.08092 1.13661 Item Value Threshold Converged? Maximum Force 0.011845 0.000450 NO RMS Force 0.004496 0.000300 NO Maximum Displacement 0.181164 0.001800 NO RMS Displacement 0.052372 0.001200 NO Predicted change in Energy=-2.216561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112116 0.533127 0.574855 2 6 0 0.312099 -0.922431 0.704931 3 6 0 -0.798764 -1.439103 -0.115113 4 6 0 0.214640 1.341908 -0.690493 5 1 0 0.537607 -1.326105 1.689077 6 1 0 -0.680037 -1.455590 -1.192919 7 1 0 -0.548302 1.171357 -1.453333 8 1 0 -1.819388 -1.313349 0.232229 9 1 0 -0.493173 1.003339 1.347086 10 1 0 0.389114 2.406848 -0.543773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474978 0.000000 3 C 2.279353 1.474259 0.000000 4 C 1.505239 2.661567 3.015307 0.000000 5 H 2.208908 1.087359 2.248056 3.589562 0.000000 6 H 2.776243 2.206905 1.084452 2.979744 3.131346 7 H 2.226441 3.127674 2.944159 1.092288 4.158276 8 H 2.693988 2.217995 1.085419 3.469737 2.770919 9 H 1.088033 2.183899 2.863029 2.183428 2.570170 10 H 2.199747 3.556584 4.047980 1.089066 4.352310 6 7 8 9 10 6 H 0.000000 7 H 2.643108 0.000000 8 H 1.830136 3.260452 0.000000 9 H 3.540180 2.805996 2.892887 0.000000 10 H 4.059914 1.797912 4.395398 2.514680 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.7417159 5.8444141 4.7806220 Leave Link 202 at Thu Dec 11 18:26:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1476705609 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.223D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.101368383510 Leave Link 401 at Thu Dec 11 18:26:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:26:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000488 CU -0.000493 UV -0.000915 TOTAL -152.893109 ITN= 1 MaxIt= 64 E= -152.8912128722 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8936042008 DE=-2.39D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8942461727 DE=-6.42D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8943572522 DE=-1.11D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8943576421 DE=-3.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8943404986 DE= 1.71D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8943249245 DE= 1.56D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8943142852 DE= 1.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8943076560 DE= 6.63D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8943037009 DE= 3.96D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8943013937 DE= 2.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8943000642 DE= 1.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8942993033 DE= 7.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8942988693 DE= 4.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8942986222 DE= 2.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8942984816 DE= 1.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8942984016 DE= 8.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8942983559 DE= 4.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8942983299 DE= 2.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8942983150 DE= 1.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8942983065 DE= 8.52D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8966297330 ( 2) 0.4526125 ( 6)-0.4228185 ( 1)-0.4177725 ( 5) 0.4138317 ( 14) 0.2992873 ( 17) 0.2177586 ( 3) 0.1971475 ( 19)-0.1716962 ( 20)-0.1301550 ( 10) 0.1219030 ( 11) 0.1038603 ( 9) 0.0959634 ( 16) 0.0918048 ( 8)-0.0416484 ( 4)-0.0356935 ( 15) 0.0313875 ( 18)-0.0223736 ( 7)-0.0152936 ( 12) 0.0149398 ( 13) 0.0078287 ( ( 2) EIGENVALUE -152.8942983016 ( 7) 0.4948219 ( 2) 0.4743484 ( 1) 0.3652792 ( 4) 0.3611589 ( 13)-0.3064689 ( 18) 0.2222996 ( 19)-0.1841732 ( 3)-0.1340671 ( 11)-0.1219424 ( 20) 0.1165829 ( 9)-0.1062631 ( 8)-0.0863889 ( 12)-0.0785718 ( 10)-0.0783670 ( 15) 0.0758554 ( 16)-0.0648440 ( 6)-0.0304553 ( 5)-0.0175254 ( 14) 0.0167936 ( 17)-0.0062685 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.147946D+01 2 0.232905D+00 0.103429D+01 3 -0.222213D+00 0.258417D+00 0.889022D+00 4 0.166745D+00 0.357725D+00 -0.249947D+00 0.597221D+00 Density Matrix for State 1 1 2 3 4 1 0.148900D+01 2 -0.232904D+00 0.112693D+01 3 0.222213D+00 -0.258417D+00 0.835883D+00 4 -0.166745D+00 -0.357725D+00 0.249947D+00 0.548191D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.148423D+01 2 0.131915D-06 0.108061D+01 3 0.893116D-08 -0.702093D-07 0.862453D+00 4 -0.258292D-07 -0.477825D-07 0.652791D-07 0.572706D+00 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 Thu Dec 11 18:26:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:26:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:26:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0023314 Derivative Coupling -0.0021661038 0.0232772457 -0.0246293938 0.0079262915 -0.0361616814 0.0013089336 -0.0035947645 0.0202033326 0.0186034320 0.0039602659 -0.0000029837 0.0128897762 0.0032086972 -0.0012703601 -0.0017611037 0.0008685985 0.0042768438 -0.0005730774 0.0046755181 -0.0027941216 -0.0020722006 -0.0015249034 -0.0049588642 -0.0004132937 -0.0089240594 -0.0035775667 -0.0046031259 -0.0044295402 0.0010081557 0.0012500532 Unscaled Gradient Difference 0.0267478906 0.0665430975 -0.0346007697 -0.0386501333 -0.0008941694 -0.0217003715 -0.0045500728 -0.0362413668 -0.0046040913 -0.0124746982 -0.0217074824 0.0517231225 -0.0033716108 0.0015448953 0.0018815409 0.0001169821 0.0070033526 0.0009521258 0.0198851491 -0.0137263656 -0.0126296638 0.0024310074 -0.0125509751 0.0033887051 0.0231314936 0.0072559441 0.0111585115 -0.0132660078 0.0027730698 0.0044308904 Gradient of iOther State -0.0264129421 -0.0637814301 0.0234174233 0.0286045597 -0.0142968064 0.0135248205 0.0109742022 0.0517173518 0.0184773502 0.0258254331 0.0163802316 -0.0387701625 0.0078593267 -0.0003989826 -0.0013631143 0.0007353425 -0.0081798055 -0.0017897576 -0.0230853410 0.0133618457 0.0109105148 -0.0038075360 0.0111959732 -0.0047902421 -0.0265271229 -0.0072279944 -0.0143860393 0.0058340778 0.0012296165 -0.0052307930 Gradient of iVec State. 0.0003349485 0.0027616674 -0.0111833464 -0.0100455736 -0.0151909758 -0.0081755510 0.0064241294 0.0154759849 0.0138732590 0.0133507349 -0.0053272508 0.0129529601 0.0044877159 0.0011459127 0.0005184266 0.0008523246 -0.0011764528 -0.0008376318 -0.0032001919 -0.0003645199 -0.0017191489 -0.0013765286 -0.0013550019 -0.0014015371 -0.0033956292 0.0000279497 -0.0032275279 -0.0074319300 0.0040026864 -0.0007999026 The angle between DerCp and UGrDif has cos= 0.252 and it is: 1.316 rad or : 75.42 degrees. The length**2 of DerCp is:0.0037 and GrDif is:0.0149 But the length of DerCp is:0.0609 and GrDif is:0.1219 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0609) and UGrDif(L=0.1219) is 75.42 degs Angle of Force (L=0.0389) and UGrDif(L=0.1219) is 77.02 degs Angle of Force (L=0.0389) and DerCp (L=0.0609) is 45.76 degs Angle of UGrDif(L=0.1219) and DerCp (L=0.0609) is 75.42 degs Angle of UGrDif(L=0.1219) and Force (L=0.0278) is 90.00 degs Angle of Dercpl(L=0.0609) and Force (L=0.0278) is 90.00 degs Projected Gradient of iVec State. 0.0008361443 -0.0085431264 0.0001793903 -0.0128698973 0.0006576597 -0.0083858273 0.0080742076 0.0072357828 0.0058045809 0.0118252893 -0.0049629746 0.0064442077 0.0031391385 0.0016763180 0.0012580789 0.0004700457 -0.0031662061 -0.0006026257 -0.0055799038 0.0010884267 -0.0006006392 -0.0007494861 0.0010261411 -0.0012772355 0.0001250616 0.0014730899 -0.0013985930 -0.0052705998 0.0035148889 -0.0014213372 Projected Ivec Gradient: RMS= 0.00508 MAX= 0.01287 SCoeff= 3.824499531824616E-002 Scaled Projected Gradient of iVec State. 0.0018591173 -0.0059981860 -0.0011439160 -0.0143480715 0.0006234622 -0.0092157579 0.0079001901 0.0058497319 0.0056284975 0.0113481945 -0.0057931772 0.0084223583 0.0030101913 0.0017354025 0.0013300384 0.0004745197 -0.0028983629 -0.0005662117 -0.0048193964 0.0005634619 -0.0010836606 -0.0006565122 0.0005461291 -0.0011476345 0.0010097255 0.0017505934 -0.0009718357 -0.0057779582 0.0036209449 -0.0012518778 Leave Link 1003 at Thu Dec 11 18:26:58 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001859117 0.005998186 0.001143916 2 6 0.014348071 -0.000623462 0.009215758 3 6 -0.007900190 -0.005849732 -0.005628497 4 6 -0.011348195 0.005793177 -0.008422358 5 1 -0.003010191 -0.001735403 -0.001330038 6 1 -0.000474520 0.002898363 0.000566212 7 1 0.004819396 -0.000563462 0.001083661 8 1 0.000656512 -0.000546129 0.001147634 9 1 -0.001009725 -0.001750593 0.000971836 10 1 0.005777958 -0.003620945 0.001251878 ------------------------------------------------------------------- Cartesian Forces: Max 0.014348071 RMS 0.005151585 Leave Link 716 at Thu Dec 11 18:26:58 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009216326 RMS 0.003235273 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- 0.01646 0.03024 0.03725 0.04423 0.06579 Eigenvalues --- 0.07838 0.12568 0.15444 0.15768 0.16193 Eigenvalues --- 0.16828 0.17212 0.22025 0.24357 0.35228 Eigenvalues --- 0.35560 0.35663 0.35925 0.35956 0.36022 Eigenvalues --- 0.51125 0.59639 1.08428 2.284071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 65.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04836600 RMS(Int)= 0.00163578 Iteration 2 RMS(Cart)= 0.00170693 RMS(Int)= 0.00058816 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00058816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78731 0.00662 0.00000 0.00183 0.00183 2.78914 R2 2.84449 0.00593 0.00000 -0.02068 -0.02068 2.82381 R3 2.05608 0.00050 0.00000 0.00072 0.00072 2.05680 R4 2.78595 0.00922 0.00000 0.00028 0.00028 2.78623 R5 2.05481 -0.00118 0.00000 -0.00269 -0.00269 2.05212 R6 2.04932 -0.00066 0.00000 -0.00122 -0.00122 2.04809 R7 2.05114 -0.00032 0.00000 -0.00021 -0.00021 2.05094 R8 2.06413 -0.00403 0.00000 -0.00753 -0.00753 2.05660 R9 2.05804 -0.00245 0.00000 -0.00381 -0.00381 2.05423 A1 2.20823 -0.00178 0.00000 0.00839 0.00727 2.21550 A2 2.02563 -0.00073 0.00000 -0.00241 -0.00366 2.02197 A3 1.98485 0.00271 0.00000 0.02350 0.02243 2.00727 A4 1.76668 -0.00276 0.00000 0.00537 0.00530 1.77198 A5 2.06496 0.00450 0.00000 0.00551 0.00537 2.07032 A6 2.12893 -0.00263 0.00000 -0.03003 -0.03003 2.09890 A7 2.06652 -0.00082 0.00000 -0.00145 -0.00147 2.06505 A8 2.08279 -0.00113 0.00000 -0.00320 -0.00322 2.07957 A9 2.00728 0.00083 0.00000 -0.00053 -0.00055 2.00672 A10 2.04386 0.00403 0.00000 0.03508 0.03384 2.07770 A11 2.00763 -0.00171 0.00000 0.00763 0.00635 2.01398 A12 1.93764 0.00259 0.00000 0.02753 0.02589 1.96353 D1 -1.11949 -0.00219 0.00000 -0.05746 -0.05730 -1.17679 D2 2.78881 0.00045 0.00000 -0.02487 -0.02462 2.76420 D3 1.61798 -0.00098 0.00000 0.03602 0.03577 1.65374 D4 -0.75691 0.00165 0.00000 0.06861 0.06845 -0.68846 D5 1.18537 -0.00140 0.00000 0.00508 0.00497 1.19034 D6 -2.77426 0.00528 0.00000 0.09668 0.09749 -2.67677 D7 -1.56010 -0.00193 0.00000 -0.08152 -0.08233 -1.64243 D8 0.76346 0.00474 0.00000 0.01008 0.01019 0.77365 D9 1.39561 -0.00341 0.00000 -0.05380 -0.05387 1.34174 D10 -1.20112 -0.00146 0.00000 -0.04341 -0.04350 -1.24462 D11 -2.54984 -0.00203 0.00000 -0.06636 -0.06628 -2.61612 D12 1.13661 -0.00008 0.00000 -0.05598 -0.05590 1.08071 Item Value Threshold Converged? Maximum Force 0.009216 0.000450 NO RMS Force 0.003235 0.000300 NO Maximum Displacement 0.159127 0.001800 NO RMS Displacement 0.048033 0.001200 NO Predicted change in Energy=-7.914741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:26:58 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075351 0.541126 0.557385 2 6 0 0.311222 -0.909614 0.692085 3 6 0 -0.797030 -1.463745 -0.107036 4 6 0 0.203385 1.360120 -0.685907 5 1 0 0.530312 -1.311781 1.676727 6 1 0 -0.714302 -1.439169 -1.187399 7 1 0 -0.506563 1.205188 -1.496079 8 1 0 -1.810103 -1.397556 0.276629 9 1 0 -0.500486 1.004504 1.356343 10 1 0 0.434128 2.410926 -0.530202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475949 0.000000 3 C 2.285172 1.474407 0.000000 4 C 1.494296 2.657477 3.051252 0.000000 5 H 2.212053 1.085937 2.228618 3.581616 0.000000 6 H 2.754885 2.205581 1.083805 2.988254 3.125462 7 H 2.235244 3.151066 3.022749 1.088305 4.180543 8 H 2.718869 2.216013 1.085310 3.547589 2.728584 9 H 1.088413 2.182649 2.884730 2.189220 2.555458 10 H 2.192651 3.540491 4.087529 1.087050 4.328779 6 7 8 9 10 6 H 0.000000 7 H 2.670405 0.000000 8 H 1.829177 3.408223 0.000000 9 H 3.533819 2.859479 2.941219 0.000000 10 H 4.071121 1.808763 4.493560 2.531912 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 17.1200654 5.7396179 4.7425983 Leave Link 202 at Thu Dec 11 18:26:58 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0877642799 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:26:58 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.219D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:26:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:26:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.109358635545 Leave Link 401 at Thu Dec 11 18:26:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000283 CU -0.000392 UV -0.000537 TOTAL -152.894857 ITN= 1 MaxIt= 64 E= -152.8936445028 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8950218542 DE=-1.38D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8951981450 DE=-1.76D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8951884683 DE= 9.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8951540385 DE= 3.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8951262832 DE= 2.78D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8951078346 DE= 1.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8950964311 DE= 1.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8950896068 DE= 6.82D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8950855868 DE= 4.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8950832369 DE= 2.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8950818682 DE= 1.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8950810719 DE= 7.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8950806086 DE= 4.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8950803389 DE= 2.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8950801816 DE= 1.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8950800898 DE= 9.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8950800362 DE= 5.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8950800047 DE= 3.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8950799863 DE= 1.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8950799754 DE= 1.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8950799690 DE= 6.39D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9034375085 ( 1) 0.5017482 ( 6) 0.4002096 ( 5)-0.3984765 ( 2)-0.3871929 ( 14)-0.2876323 ( 3)-0.2170608 ( 17)-0.1979370 ( 10)-0.1459267 ( 20) 0.1453301 ( 19) 0.1407892 ( 11)-0.1292687 ( 9)-0.1181944 ( 16)-0.1006085 ( 8) 0.0473960 ( 4) 0.0473635 ( 15)-0.0318030 ( 18) 0.0290754 ( 7) 0.0261936 ( 13)-0.0127330 ( 12)-0.0108743 ( ( 2) EIGENVALUE -152.8950799653 ( 2) 0.5312578 ( 7) 0.5020990 ( 4) 0.3468628 ( 13)-0.3051104 ( 1) 0.2984300 ( 18) 0.2107986 ( 19)-0.2001907 ( 11)-0.1304671 ( 9)-0.1105590 ( 12)-0.1073829 ( 8)-0.0922708 ( 20) 0.0898405 ( 10)-0.0808058 ( 15) 0.0802363 ( 3)-0.0619987 ( 6)-0.0489746 ( 16)-0.0314273 ( 14) 0.0294619 ( 5)-0.0154353 ( 17)-0.0042109 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.149003D+01 2 0.251710D+00 0.992277D+00 3 -0.142361D+00 0.292249D+00 0.916303D+00 4 0.188756D+00 0.426410D+00 -0.191236D+00 0.601386D+00 Density Matrix for State 1 1 2 3 4 1 0.152059D+01 2 -0.251710D+00 0.119301D+01 3 0.142361D+00 -0.292249D+00 0.760218D+00 4 -0.188756D+00 -0.426411D+00 0.191236D+00 0.526187D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.150531D+01 2 0.458277D-07 0.109264D+01 3 0.267648D-08 -0.182551D-07 0.838260D+00 4 -0.532493D-08 -0.322089D-07 0.212320D-07 0.563786D+00 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 Thu Dec 11 18:27:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:02 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0083575 Derivative Coupling 0.0041144551 -0.0189610056 0.0231404533 -0.0112328961 0.0365621873 -0.0024356714 0.0029923442 -0.0240693523 -0.0191774175 -0.0045703981 -0.0009816511 -0.0099195684 -0.0032068141 0.0012392141 0.0018515555 -0.0005419699 -0.0035740729 0.0006681916 -0.0033264560 0.0020146703 0.0011319729 0.0016831613 0.0045657691 0.0007793776 0.0102605783 0.0042706382 0.0048692211 0.0038279953 -0.0010663971 -0.0009081145 Unscaled Gradient Difference 0.0291561503 0.0777588461 -0.0485511876 -0.0443837543 -0.0174021348 -0.0234337563 0.0000506643 -0.0264881901 0.0057202679 -0.0124421454 -0.0237197926 0.0582922861 -0.0030871879 0.0014754044 0.0017759649 -0.0003102981 0.0104460876 0.0008772829 0.0230001314 -0.0149595051 -0.0131732001 0.0030779246 -0.0175335358 0.0035091822 0.0216462852 0.0057381037 0.0102411669 -0.0167077701 0.0046847165 0.0047419931 Gradient of iOther State -0.0269497179 -0.0640995369 0.0256186220 0.0355512883 -0.0038375702 0.0158822150 0.0066767095 0.0438592668 0.0133384717 0.0188235014 0.0161236067 -0.0392199387 0.0062259027 -0.0019067343 -0.0033934946 0.0013119666 -0.0101873437 -0.0012486566 -0.0216935929 0.0141041619 0.0108262252 -0.0042752415 0.0145477456 -0.0047905298 -0.0263871693 -0.0071284786 -0.0122835004 0.0107163532 -0.0014751175 -0.0047294138 Gradient of iVec State. 0.0022064324 0.0136593093 -0.0229325656 -0.0088324660 -0.0212397049 -0.0075515414 0.0067273737 0.0173710767 0.0190587396 0.0063813560 -0.0075961859 0.0190723474 0.0031387148 -0.0004313298 -0.0016175297 0.0010016685 0.0002587439 -0.0003713737 0.0013065385 -0.0008553432 -0.0023469749 -0.0011973170 -0.0029857901 -0.0012813476 -0.0047408841 -0.0013903749 -0.0020423335 -0.0059914169 0.0032095990 0.0000125792 The angle between DerCp and UGrDif has cos=-0.299 and it is: 1.875 rad or :107.41 degrees. The length**2 of DerCp is:0.0037 and GrDif is:0.0192 But the length of DerCp is:0.0607 and GrDif is:0.1387 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0607) and UGrDif(L=0.1387) is 107.41 degs Angle of Force (L=0.0508) and UGrDif(L=0.1387) is 54.14 degs Angle of Force (L=0.0508) and DerCp (L=0.0607) is 145.51 degs Angle of UGrDif(L=0.1387) and DerCp (L=0.0607) is 107.41 degs Angle of UGrDif(L=0.1387) and Force (L=0.0224) is 90.00 degs Angle of Dercpl(L=0.0607) and Force (L=0.0224) is 90.00 degs Projected Gradient of iVec State. 0.0006784005 -0.0082706780 -0.0024988793 -0.0094705539 0.0029452459 -0.0058037389 0.0085052898 0.0066322705 0.0068387562 0.0053546206 -0.0049420406 0.0051940411 0.0016476053 0.0001063091 -0.0007556998 0.0007207819 -0.0032998091 -0.0000926391 -0.0038189604 0.0023895231 0.0001274162 -0.0006137515 0.0021322867 -0.0012957612 -0.0015772504 0.0003732068 -0.0005367485 -0.0014261819 0.0019336856 -0.0011767466 Projected Ivec Gradient: RMS= 0.00409 MAX= 0.00947 SCoeff= 0.120518617577038 Scaled Projected Gradient of iVec State. 0.0041922595 0.0011007107 -0.0083502013 -0.0148196227 0.0008479647 -0.0086279428 0.0085113958 0.0034399505 0.0075281550 0.0038551104 -0.0078007172 0.0122193469 0.0012755417 0.0002841228 -0.0005416630 0.0006833852 -0.0020408611 0.0000130898 -0.0010470164 0.0005866242 -0.0014601997 -0.0002428042 0.0000191692 -0.0008728394 0.0010315300 0.0010647551 0.0006975028 -0.0034397792 0.0024982812 -0.0006052482 Leave Link 1003 at Thu Dec 11 18:27:03 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004192259 -0.001100711 0.008350201 2 6 0.014819623 -0.000847965 0.008627943 3 6 -0.008511396 -0.003439950 -0.007528155 4 6 -0.003855110 0.007800717 -0.012219347 5 1 -0.001275542 -0.000284123 0.000541663 6 1 -0.000683385 0.002040861 -0.000013090 7 1 0.001047016 -0.000586624 0.001460200 8 1 0.000242804 -0.000019169 0.000872839 9 1 -0.001031530 -0.001064755 -0.000697503 10 1 0.003439779 -0.002498281 0.000605248 ------------------------------------------------------------------- Cartesian Forces: Max 0.014819623 RMS 0.005103662 Leave Link 716 at Thu Dec 11 18:27:03 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011087024 RMS 0.003405903 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- 0.01550 0.02782 0.04029 0.04435 0.06452 Eigenvalues --- 0.06912 0.12685 0.15667 0.15892 0.16456 Eigenvalues --- 0.16974 0.17460 0.22944 0.24139 0.35540 Eigenvalues --- 0.35652 0.35796 0.35931 0.35975 0.36526 Eigenvalues --- 0.50679 0.59889 1.09514 2.295711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 68.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02691556 RMS(Int)= 0.00073440 Iteration 2 RMS(Cart)= 0.00079012 RMS(Int)= 0.00032003 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00032003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78914 0.00348 0.00000 0.00971 0.00971 2.79885 R2 2.82381 0.01109 0.00000 0.00033 0.00033 2.82414 R3 2.05680 -0.00042 0.00000 -0.00110 -0.00110 2.05571 R4 2.78623 0.01086 0.00000 0.01893 0.01893 2.80516 R5 2.05212 0.00034 0.00000 0.00069 0.00069 2.05282 R6 2.04809 0.00001 0.00000 0.00006 0.00006 2.04815 R7 2.05094 0.00007 0.00000 0.00105 0.00105 2.05199 R8 2.05660 -0.00168 0.00000 -0.00512 -0.00512 2.05148 R9 2.05423 -0.00160 0.00000 -0.00397 -0.00397 2.05026 A1 2.21550 -0.00287 0.00000 -0.00866 -0.00888 2.20662 A2 2.02197 0.00111 0.00000 0.00214 0.00191 2.02388 A3 2.00727 0.00162 0.00000 0.01676 0.01656 2.02383 A4 1.77198 -0.00765 0.00000 -0.02565 -0.02608 1.74590 A5 2.07032 0.00379 0.00000 -0.00080 -0.00141 2.06891 A6 2.09890 0.00185 0.00000 -0.01433 -0.01470 2.08420 A7 2.06505 -0.00021 0.00000 -0.00316 -0.00346 2.06159 A8 2.07957 -0.00122 0.00000 -0.01444 -0.01475 2.06482 A9 2.00672 0.00046 0.00000 -0.00456 -0.00493 2.00180 A10 2.07770 0.00002 0.00000 0.01256 0.01186 2.08955 A11 2.01398 -0.00049 0.00000 0.00782 0.00711 2.02109 A12 1.96353 0.00198 0.00000 0.02683 0.02596 1.98949 D1 -1.17679 -0.00058 0.00000 -0.01929 -0.01921 -1.19600 D2 2.76420 0.00109 0.00000 0.02603 0.02606 2.79025 D3 1.65374 -0.00073 0.00000 0.02420 0.02417 1.67791 D4 -0.68846 0.00093 0.00000 0.06952 0.06944 -0.61902 D5 1.19034 0.00004 0.00000 -0.00909 -0.00924 1.18110 D6 -2.67677 0.00289 0.00000 0.06579 0.06609 -2.61068 D7 -1.64243 0.00026 0.00000 -0.05009 -0.05039 -1.69282 D8 0.77365 0.00312 0.00000 0.02479 0.02494 0.79859 D9 1.34174 -0.00168 0.00000 -0.03878 -0.03890 1.30283 D10 -1.24462 0.00003 0.00000 0.00526 0.00496 -1.23966 D11 -2.61612 -0.00235 0.00000 -0.07723 -0.07693 -2.69305 D12 1.08071 -0.00063 0.00000 -0.03319 -0.03307 1.04764 Item Value Threshold Converged? Maximum Force 0.011087 0.000450 NO RMS Force 0.003406 0.000300 NO Maximum Displacement 0.102424 0.001800 NO RMS Displacement 0.027160 0.001200 NO Predicted change in Energy=-5.754642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:27:04 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055504 0.538392 0.560312 2 6 0 0.330431 -0.910832 0.693652 3 6 0 -0.787220 -1.461400 -0.113351 4 6 0 0.182154 1.354830 -0.685013 5 1 0 0.522391 -1.313705 1.684056 6 1 0 -0.724045 -1.384968 -1.192639 7 1 0 -0.497657 1.181779 -1.513523 8 1 0 -1.793945 -1.394325 0.288036 9 1 0 -0.507816 0.992898 1.372392 10 1 0 0.446118 2.397331 -0.541375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481085 0.000000 3 C 2.272261 1.484426 0.000000 4 C 1.494472 2.656299 3.032760 0.000000 5 H 2.216088 1.086304 2.228804 3.584596 0.000000 6 H 2.716588 2.212424 1.083834 2.930081 3.135930 7 H 2.240698 3.152201 3.005117 1.085595 4.182398 8 H 2.688864 2.216137 1.085866 3.522732 2.705695 9 H 1.087832 2.188043 2.882547 2.199993 2.545364 10 H 2.195894 3.533075 4.073590 1.084951 4.327835 6 7 8 9 10 6 H 0.000000 7 H 2.596615 0.000000 8 H 1.826792 3.400337 0.000000 9 H 3.504339 2.892108 2.920410 0.000000 10 H 4.012383 1.820261 4.481346 2.558306 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.9242450 5.7928610 4.7751107 Leave Link 202 at Thu Dec 11 18:27:04 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1053111917 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:27:04 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.238D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:27:04 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:27:04 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.110029641217 Leave Link 401 at Thu Dec 11 18:27:05 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000141 CU -0.000069 UV -0.000290 TOTAL -152.895071 ITN= 1 MaxIt= 64 E= -152.8945706806 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8953749821 DE=-8.04D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8955671453 DE=-1.92D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8956227605 DE=-5.56D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8956403172 DE=-1.76D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8956464510 DE=-6.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8956487073 DE=-2.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8956495610 DE=-8.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8956498760 DE=-3.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8956499787 DE=-1.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8956499991 DE=-2.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8956499903 DE= 8.78D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9031347212 ( 1) 0.5229852 ( 5)-0.4056988 ( 6) 0.3985326 ( 2)-0.3462639 ( 14)-0.2863896 ( 3)-0.2210647 ( 17)-0.1977517 ( 20) 0.1484494 ( 10)-0.1379059 ( 11)-0.1376730 ( 9)-0.1242068 ( 19) 0.1233610 ( 16)-0.1008101 ( 4) 0.0643650 ( 7) 0.0539272 ( 8) 0.0430286 ( 18) 0.0391261 ( 13)-0.0289762 ( 15)-0.0274843 ( 12)-0.0181231 ( ( 2) EIGENVALUE -152.8956499739 ( 2) 0.5611426 ( 7) 0.4999997 ( 4) 0.3406462 ( 13)-0.2991463 ( 1) 0.2684890 ( 19)-0.2067062 ( 18) 0.2059227 ( 11)-0.1167202 ( 12)-0.1049373 ( 9)-0.0963011 ( 8)-0.0915672 ( 20) 0.0791877 ( 15) 0.0786110 ( 10)-0.0780943 ( 6)-0.0721387 ( 3)-0.0568568 ( 14) 0.0456538 ( 16)-0.0284549 ( 5) 0.0109086 ( 17) 0.0089577 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.150529D+01 2 0.264720D+00 0.974372D+00 3 -0.102135D+00 0.286196D+00 0.933134D+00 4 0.185631D+00 0.465319D+00 -0.155536D+00 0.587202D+00 Density Matrix for State 1 1 2 3 4 1 0.152594D+01 2 -0.264715D+00 0.121088D+01 3 0.102136D+00 -0.286199D+00 0.733932D+00 4 -0.185637D+00 -0.465320D+00 0.155538D+00 0.529241D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.151562D+01 2 0.276754D-05 0.109263D+01 3 0.401111D-06 -0.116135D-05 0.833533D+00 4 -0.288570D-05 -0.336669D-06 0.958334D-06 0.558222D+00 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 Thu Dec 11 18:27:07 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:07 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:07 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0074847 Derivative Coupling 0.0069328815 -0.0134432506 0.0209198719 -0.0149579936 0.0355223453 -0.0036247724 0.0025247465 -0.0272124717 -0.0193043599 -0.0050383548 -0.0023894058 -0.0062692158 -0.0030360966 0.0013377201 0.0017712434 -0.0004758514 -0.0025481021 0.0006720337 -0.0019743568 0.0010967882 0.0003080413 0.0019163998 0.0035755422 0.0010021377 0.0112911053 0.0049087292 0.0050997498 0.0028175202 -0.0008478949 -0.0005747297 Unscaled Gradient Difference 0.0284836054 0.0859050668 -0.0532253969 -0.0444428848 -0.0281902064 -0.0231306802 0.0009729616 -0.0224664796 0.0100693774 -0.0110449526 -0.0239465938 0.0601570837 -0.0018733397 0.0008206732 0.0008744351 -0.0000398065 0.0107816065 0.0012690618 0.0239028171 -0.0154558773 -0.0127265290 0.0028166906 -0.0181923222 0.0028769211 0.0194833877 0.0049070902 0.0089930332 -0.0182584788 0.0058370426 0.0048426939 Gradient of iOther State -0.0287393605 -0.0640854886 0.0286952348 0.0446001979 0.0005289745 0.0198609653 0.0014838908 0.0387220935 0.0071426505 0.0139061576 0.0191369370 -0.0431356346 0.0043593058 -0.0018491267 -0.0025803355 0.0005672532 -0.0096537018 -0.0016882615 -0.0205063028 0.0130159306 0.0107683417 -0.0041853358 0.0156797967 -0.0040751033 -0.0249091281 -0.0075505327 -0.0108695399 0.0134233219 -0.0039448824 -0.0041183174 Gradient of iVec State. -0.0002557551 0.0218195782 -0.0245301621 0.0001573131 -0.0276612319 -0.0032697149 0.0024568524 0.0162556139 0.0172120279 0.0028612050 -0.0048096568 0.0170214490 0.0024859661 -0.0010284535 -0.0017059004 0.0005274466 0.0011279047 -0.0004191998 0.0033965143 -0.0024399467 -0.0019581874 -0.0013686452 -0.0025125255 -0.0011981822 -0.0054257404 -0.0026434426 -0.0018765067 -0.0048351569 0.0018921602 0.0007243766 The angle between DerCp and UGrDif has cos=-0.237 and it is: 1.810 rad or :103.69 degrees. The length**2 of DerCp is:0.0036 and GrDif is:0.0216 But the length of DerCp is:0.0599 and GrDif is:0.1469 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0599) and UGrDif(L=0.1469) is 103.69 degs Angle of Force (L=0.0534) and UGrDif(L=0.1469) is 49.50 degs Angle of Force (L=0.0534) and DerCp (L=0.0599) is 151.01 degs Angle of UGrDif(L=0.1469) and DerCp (L=0.0599) is 103.69 degs Angle of UGrDif(L=0.1469) and Force (L=0.0088) is 90.00 degs Angle of Dercpl(L=0.0599) and Force (L=0.0088) is 90.00 degs Projected Gradient of iVec State. -0.0003881370 -0.0019788964 -0.0012088742 -0.0024565330 0.0013395705 -0.0017963588 0.0040107557 0.0015489753 0.0023466242 0.0013118164 -0.0023557657 0.0024980416 0.0007372158 -0.0002571387 -0.0006484539 0.0002101045 -0.0024453461 -0.0001777411 -0.0020222976 0.0009414189 0.0004207345 -0.0005433616 0.0030236436 -0.0010059150 -0.0010555234 -0.0001362163 0.0000644286 0.0001959603 0.0003197549 -0.0004924860 Projected Ivec Gradient: RMS= 0.00162 MAX= 0.00401 SCoeff= 0.101930442329859 Scaled Projected Gradient of iVec State. 0.0025152095 0.0067774451 -0.0066341624 -0.0069866159 -0.0015338697 -0.0041540793 0.0041099301 -0.0007410429 0.0033730003 0.0001859995 -0.0047966526 0.0086298798 0.0005462655 -0.0001734872 -0.0005593223 0.0002060470 -0.0013463722 -0.0000483850 0.0004141272 -0.0006340056 -0.0008764863 -0.0002562551 0.0011692922 -0.0007126692 0.0009304269 0.0003639656 0.0009810925 -0.0016651345 0.0009147273 0.0000011319 Leave Link 1003 at Thu Dec 11 18:27:08 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002515209 -0.006777445 0.006634162 2 6 0.006986616 0.001533870 0.004154079 3 6 -0.004109930 0.000741043 -0.003373000 4 6 -0.000185999 0.004796653 -0.008629880 5 1 -0.000546265 0.000173487 0.000559322 6 1 -0.000206047 0.001346372 0.000048385 7 1 -0.000414127 0.000634006 0.000876486 8 1 0.000256255 -0.001169292 0.000712669 9 1 -0.000930427 -0.000363966 -0.000981092 10 1 0.001665134 -0.000914727 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.008629880 RMS 0.003174800 Leave Link 716 at Thu Dec 11 18:27:09 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009018900 RMS 0.002180880 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- 0.01020 0.02659 0.04215 0.04627 0.06572 Eigenvalues --- 0.07331 0.12235 0.15880 0.16022 0.16571 Eigenvalues --- 0.17008 0.17545 0.23216 0.25138 0.35536 Eigenvalues --- 0.35650 0.35877 0.35933 0.35983 0.37241 Eigenvalues --- 0.46985 0.51574 1.08417 2.324051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 74.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03679939 RMS(Int)= 0.00126663 Iteration 2 RMS(Cart)= 0.00131409 RMS(Int)= 0.00043319 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00043319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79885 -0.00192 0.00000 0.00186 0.00186 2.80070 R2 2.82414 0.00902 0.00000 0.00133 0.00133 2.82548 R3 2.05571 -0.00040 0.00000 -0.00231 -0.00231 2.05340 R4 2.80516 0.00412 0.00000 0.01575 0.01575 2.82091 R5 2.05282 0.00035 0.00000 0.00139 0.00139 2.05420 R6 2.04815 0.00004 0.00000 -0.00014 -0.00014 2.04801 R7 2.05199 -0.00006 0.00000 0.00058 0.00058 2.05257 R8 2.05148 -0.00051 0.00000 -0.00372 -0.00372 2.04775 R9 2.05026 -0.00047 0.00000 -0.00245 -0.00245 2.04781 A1 2.20662 -0.00087 0.00000 -0.00496 -0.00576 2.20086 A2 2.02388 0.00085 0.00000 0.00808 0.00726 2.03114 A3 2.02383 0.00002 0.00000 0.01362 0.01283 2.03665 A4 1.74590 -0.00542 0.00000 -0.03585 -0.03639 1.70951 A5 2.06891 0.00255 0.00000 0.00271 0.00185 2.07076 A6 2.08420 0.00155 0.00000 -0.01598 -0.01642 2.06778 A7 2.06159 -0.00058 0.00000 -0.00454 -0.00463 2.05696 A8 2.06482 0.00005 0.00000 -0.00915 -0.00924 2.05558 A9 2.00180 0.00040 0.00000 0.00093 0.00082 2.00262 A10 2.08955 -0.00009 0.00000 0.01392 0.01309 2.10264 A11 2.02109 -0.00003 0.00000 0.01024 0.00940 2.03049 A12 1.98949 0.00039 0.00000 0.02003 0.01905 2.00854 D1 -1.19600 -0.00055 0.00000 -0.04136 -0.04133 -1.23733 D2 2.79025 0.00033 0.00000 0.00992 0.00992 2.80018 D3 1.67791 -0.00050 0.00000 0.03704 0.03703 1.71495 D4 -0.61902 0.00037 0.00000 0.08832 0.08828 -0.53074 D5 1.18110 0.00109 0.00000 0.00370 0.00356 1.18466 D6 -2.61068 0.00165 0.00000 0.08011 0.08041 -2.53026 D7 -1.69282 0.00094 0.00000 -0.07396 -0.07427 -1.76709 D8 0.79859 0.00150 0.00000 0.00245 0.00259 0.80118 D9 1.30283 -0.00110 0.00000 -0.05723 -0.05753 1.24531 D10 -1.23966 -0.00101 0.00000 -0.03540 -0.03575 -1.27541 D11 -2.69305 -0.00141 0.00000 -0.09747 -0.09712 -2.79017 D12 1.04764 -0.00132 0.00000 -0.07564 -0.07534 0.97230 Item Value Threshold Converged? Maximum Force 0.009019 0.000450 NO RMS Force 0.002181 0.000300 NO Maximum Displacement 0.143265 0.001800 NO RMS Displacement 0.037042 0.001200 NO Predicted change in Energy=-3.620953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:27:09 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024287 0.529848 0.556664 2 6 0 0.349449 -0.909564 0.694099 3 6 0 -0.778350 -1.454394 -0.118037 4 6 0 0.165278 1.350165 -0.685413 5 1 0 0.513893 -1.313928 1.689638 6 1 0 -0.745721 -1.309156 -1.191524 7 1 0 -0.472646 1.165067 -1.541587 8 1 0 -1.774185 -1.424816 0.314635 9 1 0 -0.517572 0.983303 1.382188 10 1 0 0.461482 2.383473 -0.548117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482068 0.000000 3 C 2.244251 1.492760 0.000000 4 C 1.495178 2.653931 3.012955 0.000000 5 H 2.218751 1.087037 2.226502 3.586056 0.000000 6 H 2.651605 2.216900 1.083759 2.856231 3.144479 7 H 2.247911 3.158833 2.996919 1.083624 4.190405 8 H 2.667169 2.217949 1.086171 3.530175 2.671746 9 H 1.086610 2.192746 2.874203 2.208132 2.536871 10 H 2.201729 3.521328 4.056029 1.083657 4.322161 6 7 8 9 10 6 H 0.000000 7 H 2.513741 0.000000 8 H 1.827466 3.441956 0.000000 9 H 3.454188 2.929764 2.918524 0.000000 10 H 3.937870 1.828685 4.499513 2.577809 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.8457067 5.8473133 4.8211344 Leave Link 202 at Thu Dec 11 18:27:09 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.2406197744 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:27:09 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.248D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:27:09 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:27:09 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.114155077721 Leave Link 401 at Thu Dec 11 18:27:09 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:11 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000288 CU -0.000129 UV -0.000544 TOTAL -152.894108 ITN= 1 MaxIt= 64 E= -152.8931465450 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8945332024 DE=-1.39D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8948486400 DE=-3.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8949234804 DE=-7.48D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8949383214 DE=-1.48D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8949386009 DE=-2.79D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8949360900 DE= 2.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8949337018 DE= 2.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8949319522 DE= 1.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8949307744 DE= 1.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8949300082 DE= 7.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8949295169 DE= 4.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8949292038 DE= 3.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8949290046 DE= 1.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8949288777 DE= 1.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8949287969 DE= 8.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8949287453 DE= 5.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8949287123 DE= 3.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8949286911 DE= 2.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8949286775 DE= 1.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8949286688 DE= 8.75D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9026347002 ( 1) 0.5836368 ( 5)-0.4047175 ( 6) 0.3750260 ( 14)-0.2731818 ( 3)-0.2211777 ( 2)-0.2061163 ( 17)-0.1874021 ( 11)-0.1673271 ( 20) 0.1564261 ( 9)-0.1445982 ( 7) 0.1393272 ( 10)-0.1358519 ( 4) 0.1177868 ( 16)-0.0994034 ( 13)-0.0771615 ( 18) 0.0703666 ( 19) 0.0701026 ( 12)-0.0407111 ( 8) 0.0320336 ( 15)-0.0165539 ( ( 2) EIGENVALUE -152.8949286632 ( 2) 0.6318360 ( 7) 0.4810056 ( 4) 0.3105118 ( 13)-0.2797252 ( 19)-0.2230077 ( 18) 0.1856867 ( 1) 0.1571079 ( 6)-0.1470881 ( 12)-0.1006611 ( 14) 0.1002943 ( 8)-0.0969566 ( 5) 0.0912781 ( 11)-0.0802240 ( 15) 0.0788804 ( 10)-0.0739601 ( 9)-0.0594819 ( 17) 0.0464132 ( 20) 0.0444662 ( 3)-0.0196528 ( 16)-0.0107526 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.153466D+01 2 0.264197D+00 0.931534D+00 3 0.518891D-01 0.238475D+00 0.976887D+00 4 0.168593D+00 0.526370D+00 -0.679779D-02 0.556923D+00 Density Matrix for State 1 1 2 3 4 1 0.154200D+01 2 -0.264196D+00 0.126625D+01 3 -0.518891D-01 -0.238475D+00 0.652373D+00 4 -0.168593D+00 -0.526370D+00 0.679784D-02 0.539380D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.153833D+01 2 0.106437D-06 0.109889D+01 3 0.681518D-08 0.154013D-07 0.814630D+00 4 -0.811307D-08 -0.306899D-07 0.245245D-07 0.548152D+00 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 Thu Dec 11 18:27:12 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:12 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:12 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0077060 Derivative Coupling 0.0143982877 0.0076386810 0.0111963441 -0.0253070341 0.0271842052 -0.0081141164 0.0024161288 -0.0339065781 -0.0171577029 -0.0067405964 -0.0070296084 0.0054662776 -0.0027381868 0.0013768116 0.0016402263 -0.0003869220 0.0003733832 0.0010341555 0.0027653006 -0.0018956528 -0.0020389862 0.0025200928 -0.0000814540 0.0014793065 0.0140568562 0.0059028800 0.0060763948 -0.0009839268 0.0004373324 0.0004181008 Unscaled Gradient Difference 0.0227510965 0.0957528558 -0.0667943229 -0.0351904878 -0.0570544029 -0.0203879007 0.0031044876 0.0003328537 0.0270985289 -0.0067323485 -0.0214572343 0.0604085639 0.0005655908 -0.0006645826 -0.0008256852 0.0000949405 0.0118633243 0.0012289447 0.0238261790 -0.0150330173 -0.0111311668 0.0016881061 -0.0209705839 0.0010615529 0.0099306993 0.0000956882 0.0047528219 -0.0200382635 0.0071350991 0.0045886632 Gradient of iOther State -0.0286322129 -0.0694872122 0.0372883704 0.0490952731 0.0171425269 0.0217057216 -0.0045226318 0.0249965492 -0.0048709282 0.0086462151 0.0200109492 -0.0457324333 0.0018670857 -0.0017159853 -0.0012249755 0.0004592249 -0.0094142650 -0.0021215553 -0.0193327779 0.0120726058 0.0096909600 -0.0038991995 0.0179291071 -0.0024122501 -0.0196075791 -0.0057493292 -0.0085903340 0.0159266023 -0.0057849464 -0.0037325758 Gradient of iVec State. -0.0058811163 0.0262656436 -0.0295059525 0.0139047852 -0.0399118760 0.0013178209 -0.0014181442 0.0253294029 0.0222276008 0.0019138666 -0.0014462851 0.0146761306 0.0024326766 -0.0023805679 -0.0020506607 0.0005541654 0.0024490593 -0.0008926105 0.0044934011 -0.0029604115 -0.0014402068 -0.0022110935 -0.0030414768 -0.0013506971 -0.0096768798 -0.0056536410 -0.0038375121 -0.0041116612 0.0013501526 0.0008560875 The angle between DerCp and UGrDif has cos= 0.020 and it is: 1.551 rad or : 88.87 degrees. The length**2 of DerCp is:0.0037 and GrDif is:0.0261 But the length of DerCp is:0.0610 and GrDif is:0.1614 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0610) and UGrDif(L=0.1614) is 88.87 degs Angle of Force (L=0.0705) and UGrDif(L=0.1614) is 46.29 degs Angle of Force (L=0.0705) and DerCp (L=0.0610) is 134.53 degs Angle of UGrDif(L=0.1614) and DerCp (L=0.0610) is 88.87 degs Angle of UGrDif(L=0.1614) and Force (L=0.0075) is 90.00 degs Angle of Dercpl(L=0.0610) and Force (L=0.0075) is 90.00 degs Projected Gradient of iVec State. -0.0009809849 0.0030929353 0.0003241862 0.0038144996 0.0001400638 0.0008866969 -0.0003761900 -0.0028128089 -0.0003070132 -0.0015869924 -0.0006512242 0.0005921352 -0.0000059089 -0.0010373109 -0.0004399519 0.0002049533 -0.0008957936 -0.0004158822 -0.0005576917 0.0001017631 0.0003017558 -0.0006469516 0.0033496177 -0.0004542897 -0.0011107162 -0.0008016100 -0.0002762790 0.0012459828 -0.0004856323 -0.0002113581 Projected Ivec Gradient: RMS= 0.00136 MAX= 0.00381 SCoeff= 9.547941695358121E-002 Scaled Projected Gradient of iVec State. 0.0011912765 0.0122353622 -0.0060532968 0.0004545323 -0.0053074573 -0.0010599279 -0.0000797754 -0.0027810283 0.0022803385 -0.0022297931 -0.0026999484 0.0063599096 0.0000480934 -0.0011007649 -0.0005187878 0.0002140182 0.0002369097 -0.0002985432 0.0017172180 -0.0013335806 -0.0007610415 -0.0004857722 0.0013473585 -0.0003529333 -0.0001625388 -0.0007924737 0.0001775176 -0.0006672589 0.0001956228 0.0002267648 Leave Link 1003 at Thu Dec 11 18:27:14 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001191276 -0.012235362 0.006053297 2 6 -0.000454532 0.005307457 0.001059928 3 6 0.000079775 0.002781028 -0.002280339 4 6 0.002229793 0.002699948 -0.006359910 5 1 -0.000048093 0.001100765 0.000518788 6 1 -0.000214018 -0.000236910 0.000298543 7 1 -0.001717218 0.001333581 0.000761042 8 1 0.000485772 -0.001347359 0.000352933 9 1 0.000162539 0.000792474 -0.000177518 10 1 0.000667259 -0.000195623 -0.000226765 ------------------------------------------------------------------- Cartesian Forces: Max 0.012235362 RMS 0.003126728 Leave Link 716 at Thu Dec 11 18:27:14 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007399147 RMS 0.001970384 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 Eigenvalues --- 0.00712 0.02622 0.04402 0.04775 0.06618 Eigenvalues --- 0.08116 0.12349 0.15844 0.16110 0.16690 Eigenvalues --- 0.17346 0.17670 0.23171 0.26416 0.35572 Eigenvalues --- 0.35654 0.35845 0.35935 0.35984 0.36916 Eigenvalues --- 0.47436 0.51881 1.07862 2.363211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 80.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02106817 RMS(Int)= 0.00042061 Iteration 2 RMS(Cart)= 0.00045965 RMS(Int)= 0.00015193 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80070 -0.00740 0.00000 -0.00376 -0.00376 2.79694 R2 2.82548 0.00706 0.00000 -0.00102 -0.00102 2.82445 R3 2.05340 0.00012 0.00000 0.00058 0.00058 2.05398 R4 2.82091 0.00016 0.00000 0.00399 0.00399 2.82490 R5 2.05420 0.00006 0.00000 -0.00019 -0.00019 2.05401 R6 2.04801 -0.00033 0.00000 -0.00108 -0.00108 2.04693 R7 2.05257 -0.00036 0.00000 -0.00044 -0.00044 2.05213 R8 2.04775 0.00019 0.00000 -0.00240 -0.00240 2.04535 R9 2.04781 -0.00003 0.00000 -0.00194 -0.00194 2.04587 A1 2.20086 0.00015 0.00000 0.00115 0.00069 2.20155 A2 2.03114 0.00096 0.00000 0.00620 0.00574 2.03688 A3 2.03665 -0.00099 0.00000 0.00165 0.00118 2.03783 A4 1.70951 -0.00036 0.00000 -0.02102 -0.02108 1.68843 A5 2.07076 -0.00052 0.00000 -0.00143 -0.00148 2.06929 A6 2.06778 0.00152 0.00000 0.00398 0.00388 2.07166 A7 2.05696 0.00055 0.00000 0.00064 0.00064 2.05759 A8 2.05558 0.00025 0.00000 -0.00060 -0.00060 2.05498 A9 2.00262 0.00003 0.00000 0.00171 0.00171 2.00433 A10 2.10264 -0.00058 0.00000 0.00517 0.00502 2.10767 A11 2.03049 0.00016 0.00000 0.00394 0.00379 2.03428 A12 2.00854 -0.00024 0.00000 0.00712 0.00695 2.01548 D1 -1.23733 0.00116 0.00000 -0.01690 -0.01690 -1.25423 D2 2.80018 -0.00020 0.00000 -0.00412 -0.00421 2.79597 D3 1.71495 0.00184 0.00000 0.04137 0.04146 1.75641 D4 -0.53074 0.00049 0.00000 0.05415 0.05415 -0.47658 D5 1.18466 0.00240 0.00000 0.01634 0.01628 1.20094 D6 -2.53026 0.00112 0.00000 0.04844 0.04846 -2.48181 D7 -1.76709 0.00153 0.00000 -0.04252 -0.04254 -1.80963 D8 0.80118 0.00024 0.00000 -0.01043 -0.01037 0.79081 D9 1.24531 0.00008 0.00000 -0.03395 -0.03395 1.21135 D10 -1.27541 -0.00129 0.00000 -0.03744 -0.03744 -1.31285 D11 -2.79017 0.00006 0.00000 -0.05033 -0.05033 -2.84051 D12 0.97230 -0.00132 0.00000 -0.05382 -0.05382 0.91848 Item Value Threshold Converged? Maximum Force 0.007399 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.078792 0.001800 NO RMS Displacement 0.021163 0.001200 NO Predicted change in Energy=-1.304664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:27:14 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005413 0.522218 0.552234 2 6 0 0.353844 -0.908914 0.697452 3 6 0 -0.773475 -1.448063 -0.122982 4 6 0 0.155941 1.344773 -0.686589 5 1 0 0.509088 -1.307151 1.696819 6 1 0 -0.754611 -1.267461 -1.190844 7 1 0 -0.468179 1.161862 -1.551753 8 1 0 -1.764368 -1.453772 0.321274 9 1 0 -0.512479 0.986059 1.387717 10 1 0 0.474740 2.370448 -0.550782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480078 0.000000 3 C 2.223643 1.494872 0.000000 4 C 1.494637 2.652139 2.996899 0.000000 5 H 2.215932 1.086935 2.230808 3.583022 0.000000 6 H 2.611304 2.218759 1.083190 2.811965 3.152318 7 H 2.249487 3.165874 2.991036 1.082353 4.195747 8 H 2.662706 2.219280 1.085940 3.540513 2.661245 9 H 1.086918 2.194973 2.876679 2.208666 2.529418 10 H 2.202922 3.510971 4.040059 1.082629 4.310176 6 7 8 9 10 6 H 0.000000 7 H 2.472632 0.000000 8 H 1.827792 3.468412 0.000000 9 H 3.433068 2.945055 2.942330 0.000000 10 H 3.892989 1.830770 4.516497 2.578548 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.8299081 5.8932462 4.8527198 Leave Link 202 at Thu Dec 11 18:27:14 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.4065659659 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:27:14 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.247D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:27:15 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:27:15 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.118223410245 Leave Link 401 at Thu Dec 11 18:27:15 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:16 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000100 CU -0.000036 UV -0.000186 TOTAL -152.894354 ITN= 1 MaxIt= 64 E= -152.8940317191 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8944951960 DE=-4.63D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8946018668 DE=-1.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8946292071 DE=-2.73D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8946352355 DE=-6.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8946356716 DE=-4.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8946348752 DE= 7.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8946340076 DE= 8.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8946333214 DE= 6.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8946328273 DE= 4.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8946324840 DE= 3.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8946322489 DE= 2.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8946320891 DE= 1.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8946319807 DE= 1.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8946319074 DE= 7.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8946318579 DE= 4.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8946318244 DE= 3.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8946318019 DE= 2.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8946317867 DE= 1.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8946317765 DE= 1.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8946317697 DE= 6.85D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9023057073 ( 1) 0.6050782 ( 5)-0.4027208 ( 6) 0.3578583 ( 14)-0.2624894 ( 3)-0.2121593 ( 11)-0.1820736 ( 17)-0.1796335 ( 7) 0.1698598 ( 20) 0.1548048 ( 9)-0.1524416 ( 2)-0.1420144 ( 10)-0.1414082 ( 4) 0.1365657 ( 16)-0.0941452 ( 13)-0.0923850 ( 18) 0.0806577 ( 12)-0.0483238 ( 19) 0.0465697 ( 8) 0.0290536 ( 15)-0.0134414 ( ( 2) EIGENVALUE -152.8946317651 ( 2) 0.6599035 ( 7) 0.4659739 ( 4) 0.2900353 ( 13)-0.2644458 ( 19)-0.2252841 ( 6)-0.1755621 ( 18) 0.1719475 ( 14) 0.1213691 ( 5) 0.1197180 ( 1) 0.1066799 ( 8)-0.0991105 ( 12)-0.0958839 ( 10)-0.0810009 ( 15) 0.0784931 ( 11)-0.0631008 ( 17) 0.0577796 ( 9)-0.0425330 ( 20) 0.0293568 ( 3)-0.0041338 ( 16)-0.0034815 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.155561D+01 2 0.244802D+00 0.919357D+00 3 0.121270D+00 0.203029D+00 0.988749D+00 4 0.159573D+00 0.530465D+00 0.596931D-01 0.536283D+00 Density Matrix for State 1 1 2 3 4 1 0.155645D+01 2 -0.244802D+00 0.128859D+01 3 -0.121270D+00 -0.203029D+00 0.612663D+00 4 -0.159573D+00 -0.530465D+00 -0.596931D-01 0.542303D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.155603D+01 2 0.945772D-07 0.110397D+01 3 0.140989D-07 0.233746D-07 0.800706D+00 4 0.773572D-08 -0.164485D-07 0.192607D-07 0.539293D+00 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 Thu Dec 11 18:27:17 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:17 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:18 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0076739 Derivative Coupling 0.0178368629 0.0175681146 0.0074756201 -0.0303155448 0.0225337166 -0.0100932552 0.0029806178 -0.0366769609 -0.0156871280 -0.0073534321 -0.0088206991 0.0098702736 -0.0023928372 0.0012824735 0.0014988354 -0.0004305494 0.0018307192 0.0012978958 0.0045878884 -0.0030410653 -0.0028522326 0.0028036798 -0.0018244873 0.0015319928 0.0149004724 0.0060542388 0.0061523635 -0.0026171578 0.0010939497 0.0008056346 Unscaled Gradient Difference 0.0183732245 0.0965609036 -0.0713288065 -0.0296698018 -0.0688404916 -0.0186750102 0.0049942236 0.0126646006 0.0354838611 -0.0043330713 -0.0194755592 0.0578105861 0.0013411494 -0.0013546381 -0.0014512556 -0.0000071767 0.0117070534 0.0010679896 0.0224448538 -0.0142974030 -0.0100659801 0.0012322229 -0.0219666390 -0.0001098553 0.0056071192 -0.0026070284 0.0029730443 -0.0199827436 0.0076092017 0.0042954267 Gradient of iOther State -0.0271883500 -0.0722604787 0.0390112228 0.0491240142 0.0236612784 0.0228451221 -0.0070377037 0.0190952063 -0.0114753193 0.0061617442 0.0198924217 -0.0450120375 0.0016413016 -0.0006319759 -0.0006419389 0.0002723940 -0.0090848006 -0.0020207342 -0.0179552284 0.0115673562 0.0094773059 -0.0037051294 0.0187728710 -0.0014862136 -0.0176725385 -0.0039859827 -0.0071143253 0.0163594960 -0.0070258956 -0.0035830821 Gradient of iVec State. -0.0088151256 0.0243004249 -0.0323175836 0.0194542124 -0.0451792132 0.0041701119 -0.0020434801 0.0317598069 0.0240085418 0.0018286729 0.0004168625 0.0127985486 0.0029824510 -0.0019866140 -0.0020931945 0.0002652173 0.0026222528 -0.0009527446 0.0044896254 -0.0027300468 -0.0005886742 -0.0024729066 -0.0031937680 -0.0015960689 -0.0120654193 -0.0065930111 -0.0041412810 -0.0036232475 0.0005833061 0.0007123446 The angle between DerCp and UGrDif has cos= 0.106 and it is: 1.464 rad or : 83.89 degrees. The length**2 of DerCp is:0.0044 and GrDif is:0.0279 But the length of DerCp is:0.0664 and GrDif is:0.1669 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0664) and UGrDif(L=0.1669) is 83.89 degs Angle of Force (L=0.0787) and UGrDif(L=0.1669) is 45.68 degs Angle of Force (L=0.0787) and DerCp (L=0.0664) is 128.80 degs Angle of UGrDif(L=0.1669) and DerCp (L=0.0664) is 83.89 degs Angle of UGrDif(L=0.1669) and Force (L=0.0096) is 90.00 degs Angle of Dercpl(L=0.0664) and Force (L=0.0096) is 90.00 degs Projected Gradient of iVec State. -0.0005365684 0.0038039200 0.0000085749 0.0048153263 -0.0011091630 0.0025082644 -0.0013626131 -0.0036820929 -0.0021289522 -0.0027678345 0.0001165826 -0.0000168264 0.0004821811 -0.0004143948 -0.0003039000 -0.0000939286 -0.0001141805 -0.0002521590 0.0001491129 -0.0000647654 0.0006902218 -0.0005670634 0.0032940604 -0.0002687095 -0.0015927624 -0.0005540523 -0.0000573669 0.0014741501 -0.0012759140 -0.0001791471 Projected Ivec Gradient: RMS= 0.00175 MAX= 0.00482 SCoeff= 9.194757191681217E-002 Scaled Projected Gradient of iVec State. 0.0011528050 0.0126824607 -0.0065499356 0.0020872601 -0.0074388790 0.0007911426 -0.0009034064 -0.0025176137 0.0011337026 -0.0031662499 -0.0016741478 0.0052987166 0.0006054965 -0.0005389505 -0.0004373394 -0.0000945884 0.0009622546 -0.0001539600 0.0022128627 -0.0013793769 -0.0002353206 -0.0004537635 0.0012742813 -0.0002788104 -0.0010772014 -0.0007937622 0.0002159973 -0.0003632147 -0.0005762664 0.0002158069 Leave Link 1003 at Thu Dec 11 18:27:19 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001152805 -0.012682461 0.006549936 2 6 -0.002087260 0.007438879 -0.000791143 3 6 0.000903406 0.002517614 -0.001133703 4 6 0.003166250 0.001674148 -0.005298717 5 1 -0.000605497 0.000538951 0.000437339 6 1 0.000094588 -0.000962255 0.000153960 7 1 -0.002212863 0.001379377 0.000235321 8 1 0.000453763 -0.001274281 0.000278810 9 1 0.001077201 0.000793762 -0.000215997 10 1 0.000363215 0.000576266 -0.000215807 ------------------------------------------------------------------- Cartesian Forces: Max 0.012682461 RMS 0.003304824 Leave Link 716 at Thu Dec 11 18:27:19 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008352830 RMS 0.002128459 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 Eigenvalues --- 0.00428 0.02630 0.04345 0.04972 0.06401 Eigenvalues --- 0.08007 0.12125 0.15565 0.15953 0.16755 Eigenvalues --- 0.17343 0.17575 0.22426 0.24451 0.35538 Eigenvalues --- 0.35653 0.35847 0.35937 0.35990 0.36809 Eigenvalues --- 0.51513 0.63211 1.10831 2.104401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 81.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03938499 RMS(Int)= 0.00164139 Iteration 2 RMS(Cart)= 0.00178300 RMS(Int)= 0.00067108 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00067107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79694 -0.00835 0.00000 -0.01209 -0.01209 2.78485 R2 2.82445 0.00651 0.00000 0.00028 0.00028 2.82473 R3 2.05398 -0.00033 0.00000 0.00007 0.00007 2.05405 R4 2.82490 -0.00084 0.00000 0.00285 0.00285 2.82775 R5 2.05401 0.00012 0.00000 -0.00043 -0.00043 2.05358 R6 2.04693 -0.00031 0.00000 -0.00217 -0.00217 2.04476 R7 2.05213 -0.00031 0.00000 -0.00092 -0.00092 2.05121 R8 2.04535 0.00086 0.00000 -0.00242 -0.00242 2.04293 R9 2.04587 0.00063 0.00000 -0.00175 -0.00175 2.04412 A1 2.20155 0.00047 0.00000 0.00584 0.00369 2.20524 A2 2.03688 0.00070 0.00000 0.01058 0.00843 2.04531 A3 2.03783 -0.00105 0.00000 -0.00305 -0.00520 2.03263 A4 1.68843 0.00282 0.00000 -0.03616 -0.03639 1.65203 A5 2.06929 -0.00148 0.00000 -0.00250 -0.00273 2.06656 A6 2.07166 0.00001 0.00000 0.00279 0.00246 2.07412 A7 2.05759 0.00080 0.00000 0.00328 0.00315 2.06075 A8 2.05498 0.00031 0.00000 0.00576 0.00563 2.06062 A9 2.00433 0.00007 0.00000 0.00746 0.00731 2.01164 A10 2.10767 -0.00061 0.00000 0.00663 0.00638 2.11404 A11 2.03428 0.00019 0.00000 0.00520 0.00494 2.03922 A12 2.01548 -0.00044 0.00000 0.00836 0.00806 2.02354 D1 -1.25423 0.00126 0.00000 -0.03833 -0.03844 -1.29266 D2 2.79597 -0.00010 0.00000 -0.01218 -0.01251 2.78346 D3 1.75641 0.00228 0.00000 0.08729 0.08762 1.84403 D4 -0.47658 0.00092 0.00000 0.11345 0.11355 -0.36304 D5 1.20094 0.00265 0.00000 0.04794 0.04767 1.24860 D6 -2.48181 0.00082 0.00000 0.09033 0.09017 -2.39164 D7 -1.80963 0.00151 0.00000 -0.07864 -0.07849 -1.88812 D8 0.79081 -0.00032 0.00000 -0.03626 -0.03598 0.75483 D9 1.21135 0.00060 0.00000 -0.05340 -0.05341 1.15794 D10 -1.31285 -0.00138 0.00000 -0.08332 -0.08340 -1.39624 D11 -2.84051 0.00093 0.00000 -0.08337 -0.08329 -2.92380 D12 0.91848 -0.00105 0.00000 -0.11329 -0.11328 0.80521 Item Value Threshold Converged? Maximum Force 0.008353 0.000450 NO RMS Force 0.002128 0.000300 NO Maximum Displacement 0.131638 0.001800 NO RMS Displacement 0.039648 0.001200 NO Predicted change in Energy=-2.430908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:27:19 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030669 0.507386 0.540073 2 6 0 0.358015 -0.904792 0.702597 3 6 0 -0.766551 -1.436732 -0.128996 4 6 0 0.143381 1.338283 -0.690249 5 1 0 0.493788 -1.291032 1.709232 6 1 0 -0.772364 -1.204645 -1.185836 7 1 0 -0.463306 1.169534 -1.568985 8 1 0 -1.745621 -1.523432 0.331556 9 1 0 -0.493386 0.996497 1.393382 10 1 0 0.502627 2.348933 -0.550228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473680 0.000000 3 C 2.183751 1.496380 0.000000 4 C 1.494783 2.649051 2.973834 0.000000 5 H 2.208233 1.086706 2.233554 3.576813 0.000000 6 H 2.541638 2.221227 1.082040 2.747849 3.161016 7 H 2.252496 3.183941 2.993016 1.081075 4.209171 8 H 2.666226 2.223886 1.085451 3.577964 2.639498 9 H 1.086956 2.194758 2.883202 2.205404 2.511386 10 H 2.205552 3.489586 4.014911 1.081702 4.284225 6 7 8 9 10 6 H 0.000000 7 H 2.424674 0.000000 8 H 1.830665 3.536729 0.000000 9 H 3.402238 2.967569 3.007591 0.000000 10 H 3.828514 1.833542 4.563702 2.568802 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.8990488 5.9588007 4.9021697 Leave Link 202 at Thu Dec 11 18:27:19 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7240545614 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:27:19 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.238D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:27:20 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:27:20 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.125805568162 Leave Link 401 at Thu Dec 11 18:27:20 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:21 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000353 CU -0.000155 UV -0.000689 TOTAL -152.892590 ITN= 1 MaxIt= 64 E= -152.8913937537 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8931350607 DE=-1.74D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8935914568 DE=-4.56D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8937259332 DE=-1.34D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8937672963 DE=-4.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8937796845 DE=-1.24D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8937828677 DE=-3.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8937831658 DE=-2.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8937826470 DE= 5.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8937819878 DE= 6.59D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8937813976 DE= 5.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8937809255 DE= 4.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8937805676 DE= 3.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8937803047 DE= 2.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8937801153 DE= 1.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8937799810 DE= 1.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8937798867 DE= 9.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8937798211 DE= 6.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8937797758 DE= 4.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8937797448 DE= 3.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8937797235 DE= 2.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8937797091 DE= 1.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -152.8937796993 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 -152.9018323664 ( 1) 0.6324879 ( 5)-0.3926543 ( 6) 0.3149325 ( 14)-0.2351764 ( 7) 0.2247704 ( 11)-0.2076043 ( 3)-0.1887312 ( 4) 0.1668019 ( 17)-0.1623808 ( 9)-0.1620075 ( 10)-0.1599103 ( 20) 0.1476342 ( 13)-0.1169163 ( 18) 0.0967799 ( 16)-0.0820949 ( 12)-0.0610640 ( 8) 0.0218331 ( 2)-0.0140860 ( 15)-0.0071813 ( 19) 0.0039729 ( ( 2) EIGENVALUE -152.8937796927 ( 2) 0.6971438 ( 7) 0.4285481 ( 4) 0.2450338 ( 13)-0.2313209 ( 6)-0.2252757 ( 19)-0.2235352 ( 5) 0.1749379 ( 14) 0.1597820 ( 18) 0.1435119 ( 8)-0.1042263 ( 10)-0.0901290 ( 12)-0.0838345 ( 15) 0.0782164 ( 17) 0.0773017 ( 11)-0.0255568 ( 3) 0.0203807 ( 9)-0.0085381 ( 16) 0.0077635 ( 1) 0.0048338 ( 20) 0.0026133 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.159177D+01 2 0.187249D+00 0.913128D+00 3 0.247134D+00 0.101451D+00 0.995604D+00 4 0.125534D+00 0.494985D+00 0.191655D+00 0.499502D+00 Density Matrix for State 1 1 2 3 4 1 0.158882D+01 2 -0.187249D+00 0.131454D+01 3 -0.247134D+00 -0.101451D+00 0.549421D+00 4 -0.125534D+00 -0.494985D+00 -0.191655D+00 0.547215D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.159029D+01 2 0.862312D-07 0.111383D+01 3 0.299364D-07 0.351431D-07 0.772513D+00 4 0.228475D-07 -0.134156D-07 0.144175D-07 0.523358D+00 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 Thu Dec 11 18:27:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:22 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:23 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0080527 Derivative Coupling 0.0232720199 0.0374002835 -0.0007514607 -0.0393959182 0.0102782476 -0.0137147268 0.0054172620 -0.0387800577 -0.0100448120 -0.0079359702 -0.0116259252 0.0172462249 -0.0015416734 0.0008597956 0.0010777517 -0.0007104770 0.0045546924 0.0018219904 0.0075392033 -0.0049784240 -0.0041131791 0.0033631718 -0.0056803955 0.0011469641 0.0156357144 0.0054535277 0.0059014490 -0.0056433325 0.0025182556 0.0014297985 Unscaled Gradient Difference 0.0043097374 0.0862828131 -0.0780974197 -0.0119818736 -0.0873162707 -0.0131903588 0.0079971030 0.0419773077 0.0516797791 0.0010295553 -0.0137687925 0.0487853128 0.0022750342 -0.0025738633 -0.0024664557 -0.0001003197 0.0096276888 0.0000852058 0.0178571152 -0.0117568898 -0.0074442382 0.0000686568 -0.0220994504 -0.0025030498 -0.0034114769 -0.0080576581 -0.0001838740 -0.0180435315 0.0076851152 0.0033350985 Gradient of iOther State -0.0215205088 -0.0744394207 0.0416099271 0.0441147046 0.0362875096 0.0227292512 -0.0106900203 0.0057223561 -0.0229356810 0.0021089598 0.0183355513 -0.0408620634 0.0010713620 0.0011154038 0.0002447738 0.0002292807 -0.0075989692 -0.0014258672 -0.0148342645 0.0101873308 0.0082950423 -0.0034568922 0.0190072851 0.0004469888 -0.0130154199 -0.0004969105 -0.0049579803 0.0159927984 -0.0081201363 -0.0031443912 Gradient of iVec State. -0.0172107715 0.0118433924 -0.0364874926 0.0321328311 -0.0510287611 0.0095388925 -0.0026929173 0.0476996638 0.0287440981 0.0031385151 0.0045667588 0.0079232494 0.0033463962 -0.0014584595 -0.0022216820 0.0001289610 0.0020287195 -0.0013406614 0.0030228507 -0.0015695589 0.0008508041 -0.0033882354 -0.0030921653 -0.0020560610 -0.0164268969 -0.0085545686 -0.0051418544 -0.0020507331 -0.0004350211 0.0001907072 The angle between DerCp and UGrDif has cos= 0.175 and it is: 1.395 rad or : 79.91 degrees. The length**2 of DerCp is:0.0064 and GrDif is:0.0302 But the length of DerCp is:0.0802 and GrDif is:0.1737 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0802) and UGrDif(L=0.1737) is 79.91 degs Angle of Force (L=0.0956) and UGrDif(L=0.1737) is 44.34 degs Angle of Force (L=0.0956) and DerCp (L=0.0802) is 123.57 degs Angle of UGrDif(L=0.1737) and DerCp (L=0.0802) is 79.91 degs Angle of UGrDif(L=0.1737) and Force (L=0.0112) is 90.00 degs Angle of Dercpl(L=0.0802) and Force (L=0.0112) is 90.00 degs Projected Gradient of iVec State. 0.0001975217 0.0032345158 -0.0011087073 0.0048237397 -0.0022075307 0.0041899814 -0.0018649862 -0.0039728308 -0.0034531796 -0.0039500779 0.0012253559 -0.0001948982 0.0010126923 0.0004447271 -0.0001863658 -0.0004169095 0.0013860290 0.0001385267 0.0010734976 -0.0002983914 0.0008548267 -0.0006169774 0.0023621755 0.0000538085 -0.0018231064 -0.0002947261 -0.0001387398 0.0015646061 -0.0018793244 -0.0001552525 Projected Ivec Gradient: RMS= 0.00205 MAX= 0.00482 SCoeff= 9.273453127628065E-002 Scaled Projected Gradient of iVec State. 0.0005971832 0.0112359120 -0.0083510349 0.0037126063 -0.0103047642 0.0029667797 -0.0011233786 -0.0000800848 0.0013393205 -0.0038546026 -0.0000514867 0.0043291849 0.0012236665 0.0002060411 -0.0004150914 -0.0004262126 0.0022788482 0.0001464282 0.0027294689 -0.0013886611 0.0001644887 -0.0006106106 0.0003127933 -0.0001783106 -0.0021394681 -0.0010419492 -0.0001557913 -0.0001086523 -0.0011666488 0.0001540263 Leave Link 1003 at Thu Dec 11 18:27:24 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597183 -0.011235912 0.008351035 2 6 -0.003712606 0.010304764 -0.002966780 3 6 0.001123379 0.000080085 -0.001339320 4 6 0.003854603 0.000051487 -0.004329185 5 1 -0.001223667 -0.000206041 0.000415091 6 1 0.000426213 -0.002278848 -0.000146428 7 1 -0.002729469 0.001388661 -0.000164489 8 1 0.000610611 -0.000312793 0.000178311 9 1 0.002139468 0.001041949 0.000155791 10 1 0.000108652 0.001166649 -0.000154026 ------------------------------------------------------------------- Cartesian Forces: Max 0.011235912 RMS 0.003586457 Leave Link 716 at Thu Dec 11 18:27:24 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008928856 RMS 0.002736593 Search for a local minimum. Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- 0.00527 0.02591 0.04368 0.05038 0.06125 Eigenvalues --- 0.07728 0.11770 0.15291 0.15935 0.16745 Eigenvalues --- 0.17210 0.17583 0.21695 0.24383 0.35539 Eigenvalues --- 0.35661 0.35899 0.35939 0.35993 0.36880 Eigenvalues --- 0.51649 0.68855 1.25902 1.975071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 76.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01338313 RMS(Int)= 0.00017057 Iteration 2 RMS(Cart)= 0.00014665 RMS(Int)= 0.00005650 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78485 -0.00839 0.00000 -0.00550 -0.00550 2.77935 R2 2.82473 0.00542 0.00000 0.00345 0.00345 2.82818 R3 2.05405 -0.00031 0.00000 0.00199 0.00199 2.05604 R4 2.82775 -0.00004 0.00000 -0.00094 -0.00094 2.82681 R5 2.05358 0.00031 0.00000 -0.00024 -0.00024 2.05333 R6 2.04476 -0.00035 0.00000 -0.00099 -0.00099 2.04377 R7 2.05121 -0.00047 0.00000 -0.00103 -0.00103 2.05018 R8 2.04293 0.00145 0.00000 -0.00040 -0.00040 2.04253 R9 2.04412 0.00111 0.00000 -0.00047 -0.00047 2.04365 A1 2.20524 -0.00008 0.00000 0.00292 0.00277 2.20801 A2 2.04531 0.00070 0.00000 0.00385 0.00370 2.04900 A3 2.03263 -0.00061 0.00000 -0.00664 -0.00679 2.02584 A4 1.65203 0.00893 0.00000 -0.00558 -0.00557 1.64646 A5 2.06656 -0.00381 0.00000 -0.00307 -0.00305 2.06350 A6 2.07412 -0.00201 0.00000 0.00751 0.00751 2.08162 A7 2.06075 0.00172 0.00000 0.00324 0.00316 2.06391 A8 2.06062 -0.00047 0.00000 0.00442 0.00434 2.06496 A9 2.01164 0.00007 0.00000 0.00396 0.00387 2.01551 A10 2.11404 -0.00081 0.00000 -0.00166 -0.00167 2.11237 A11 2.03922 0.00023 0.00000 -0.00070 -0.00072 2.03850 A12 2.02354 -0.00048 0.00000 -0.00174 -0.00175 2.02179 D1 -1.29266 0.00228 0.00000 0.00215 0.00212 -1.29055 D2 2.78346 0.00015 0.00000 -0.00156 -0.00161 2.78185 D3 1.84403 0.00354 0.00000 0.03591 0.03596 1.87999 D4 -0.36304 0.00141 0.00000 0.03220 0.03224 -0.33080 D5 1.24860 0.00288 0.00000 0.02557 0.02553 1.27413 D6 -2.39164 0.00045 0.00000 0.01616 0.01611 -2.37552 D7 -1.88812 0.00163 0.00000 -0.00800 -0.00795 -1.89607 D8 0.75483 -0.00080 0.00000 -0.01741 -0.01737 0.73746 D9 1.15794 0.00151 0.00000 -0.00374 -0.00371 1.15423 D10 -1.39624 -0.00086 0.00000 -0.02552 -0.02553 -1.42178 D11 -2.92380 0.00236 0.00000 -0.00792 -0.00791 -2.93171 D12 0.80521 -0.00001 0.00000 -0.02971 -0.02973 0.77547 Item Value Threshold Converged? Maximum Force 0.008929 0.000450 NO RMS Force 0.002737 0.000300 NO Maximum Displacement 0.037072 0.001800 NO RMS Displacement 0.013388 0.001200 NO Predicted change in Energy=-1.402718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:27:24 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036246 0.503294 0.538667 2 6 0 0.354007 -0.904689 0.707324 3 6 0 -0.765237 -1.433619 -0.132435 4 6 0 0.141170 1.335076 -0.692797 5 1 0 0.485796 -1.284106 1.716941 6 1 0 -0.767768 -1.199723 -1.188355 7 1 0 -0.477452 1.178064 -1.565103 8 1 0 -1.743490 -1.543050 0.323711 9 1 0 -0.475968 1.007230 1.396840 10 1 0 0.511103 2.341523 -0.552246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470768 0.000000 3 C 2.175647 1.495884 0.000000 4 C 1.496610 2.649941 2.966690 0.000000 5 H 2.203555 1.086578 2.237773 3.575712 0.000000 6 H 2.533377 2.222392 1.081518 2.738056 3.165326 7 H 2.252960 3.192665 2.992700 1.080862 4.214492 8 H 2.673652 2.225794 1.084907 3.587317 2.641563 9 H 1.088011 2.195387 2.894840 2.203389 2.505528 10 H 2.206528 3.485554 4.007116 1.081453 4.277269 6 7 8 9 10 6 H 0.000000 7 H 2.424891 0.000000 8 H 1.832007 3.546116 0.000000 9 H 3.411601 2.966866 3.043377 0.000000 10 H 3.818451 1.832145 4.576068 2.559997 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.8873531 5.9791748 4.9075612 Leave Link 202 at Thu Dec 11 18:27:25 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7802988958 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:27:25 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.234D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:27:25 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:27:25 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.127774557806 Leave Link 401 at Thu Dec 11 18:27:25 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:27 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000032 CU -0.000015 UV -0.000056 TOTAL -152.894299 ITN= 1 MaxIt= 64 E= -152.8941958695 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8944030488 DE=-2.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8944751427 DE=-7.21D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8945055266 DE=-3.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8945197405 DE=-1.42D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8945268208 DE=-7.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8945304739 DE=-3.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8945323861 DE=-1.91D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8945333853 DE=-9.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8945338990 DE=-5.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8945341548 DE=-2.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8945342753 DE=-1.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8945343264 DE=-5.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8945343434 DE=-1.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8945343448 DE=-1.34D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.9012531146 ( 1) 0.6341383 ( 5)-0.3994357 ( 6) 0.3107757 ( 14)-0.2326515 ( 7) 0.2174315 ( 11)-0.2145140 ( 3)-0.1787238 ( 10)-0.1703839 ( 4) 0.1646516 ( 9)-0.1644459 ( 17)-0.1625267 ( 20) 0.1449048 ( 13)-0.1113810 ( 18) 0.0952633 ( 16)-0.0775682 ( 12)-0.0584318 ( 8) 0.0237713 ( 2)-0.0145143 ( 15)-0.0087234 ( 19) 0.0041602 ( ( 2) EIGENVALUE -152.8945343398 ( 2) 0.7075158 ( 7) 0.4250262 ( 4) 0.2377412 ( 13)-0.2258507 ( 6)-0.2234394 ( 19)-0.2231170 ( 5) 0.1655190 ( 14) 0.1582869 ( 18) 0.1389580 ( 8)-0.1042490 ( 10)-0.0970551 ( 12)-0.0820498 ( 15) 0.0785497 ( 17) 0.0722143 ( 11)-0.0266570 ( 3) 0.0214504 ( 9)-0.0095390 ( 16) 0.0080394 ( 1) 0.0062567 ( 20) 0.0027400 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.160366D+01 2 0.180699D+00 0.911287D+00 3 0.252084D+00 0.103166D+00 0.997735D+00 4 0.131821D+00 0.500876D+00 0.186836D+00 0.487313D+00 Density Matrix for State 1 1 2 3 4 1 0.159423D+01 2 -0.180697D+00 0.131989D+01 3 -0.252084D+00 -0.103165D+00 0.534650D+00 4 -0.131821D+00 -0.500876D+00 -0.186835D+00 0.551231D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.159895D+01 2 0.103102D-05 0.111559D+01 3 0.289698D-06 0.228130D-06 0.766192D+00 4 0.778917D-07 0.175812D-07 0.328241D-06 0.519272D+00 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 Thu Dec 11 18:27:28 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:28 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:28 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0067188 Derivative Coupling 0.0238354359 0.0374958652 0.0007720845 -0.0406780194 0.0110363226 -0.0139219085 0.0058745584 -0.0399442401 -0.0104764869 -0.0080376849 -0.0113580143 0.0164990584 -0.0014414463 0.0008148825 0.0010922476 -0.0008343086 0.0047033013 0.0018764334 0.0072467546 -0.0049052613 -0.0041204982 0.0034826346 -0.0057651779 0.0011050329 0.0159820010 0.0054363438 0.0057202626 -0.0054299253 0.0024859783 0.0014537742 Unscaled Gradient Difference 0.0035249732 0.0894500408 -0.0794900152 -0.0124393008 -0.0906965102 -0.0137203538 0.0091126606 0.0430384136 0.0539717970 0.0015237100 -0.0137693723 0.0486457372 0.0020205093 -0.0026561723 -0.0023920653 -0.0002397171 0.0098850689 -0.0000199089 0.0174801246 -0.0118821840 -0.0076215134 0.0002859164 -0.0227699755 -0.0028364342 -0.0032574256 -0.0085392357 0.0000756848 -0.0180114506 0.0079399267 0.0033870718 Gradient of iOther State -0.0210179185 -0.0797640291 0.0421413083 0.0440664646 0.0384093129 0.0236216389 -0.0116552451 0.0061794749 -0.0252905692 0.0019485082 0.0192449944 -0.0412887261 0.0016317134 0.0019953563 0.0004725192 0.0002800130 -0.0079367136 -0.0012370244 -0.0143255700 0.0103731674 0.0086400503 -0.0033858718 0.0192663417 0.0006600441 -0.0132795187 0.0007788346 -0.0043333929 0.0157374250 -0.0085467394 -0.0033858481 Gradient of iVec State. -0.0174929453 0.0096860117 -0.0373487069 0.0316271638 -0.0522871974 0.0099012850 -0.0025425846 0.0492178885 0.0286812278 0.0034722182 0.0054756221 0.0073570112 0.0036522227 -0.0006608160 -0.0019195460 0.0000402959 0.0019483553 -0.0012569333 0.0031545545 -0.0015090166 0.0010185369 -0.0030999554 -0.0035036338 -0.0021763902 -0.0165369443 -0.0077604011 -0.0042577081 -0.0022740256 -0.0006068127 0.0000012237 The angle between DerCp and UGrDif has cos= 0.150 and it is: 1.420 rad or : 81.35 degrees. The length**2 of DerCp is:0.0067 and GrDif is:0.0319 But the length of DerCp is:0.0817 and GrDif is:0.1787 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0817) and UGrDif(L=0.1787) is 81.35 degs Angle of Force (L=0.0969) and UGrDif(L=0.1787) is 44.96 degs Angle of Force (L=0.0969) and DerCp (L=0.0817) is 125.71 degs Angle of UGrDif(L=0.1787) and DerCp (L=0.0817) is 81.35 degs Angle of UGrDif(L=0.1787) and Force (L=0.0106) is 90.00 degs Angle of Dercpl(L=0.0817) and Force (L=0.0106) is 90.00 degs Projected Gradient of iVec State. 0.0009151992 0.0016072445 -0.0016139181 0.0030469020 -0.0030085543 0.0042969246 -0.0016446301 -0.0032364825 -0.0039176588 -0.0039325873 0.0020403697 -0.0002966521 0.0015530103 0.0011941895 0.0000511945 -0.0005526908 0.0015243335 0.0003235208 0.0015083090 -0.0003725958 0.0009315358 -0.0003091727 0.0017185739 0.0000012103 -0.0017128377 0.0005623291 0.0005000699 0.0011284981 -0.0020294078 -0.0002762270 Projected Ivec Gradient: RMS= 0.00194 MAX= 0.00430 SCoeff= 7.519296234850914E-002 Scaled Projected Gradient of iVec State. 0.0011802524 0.0083332581 -0.0075910078 0.0021115542 -0.0098282936 0.0032652506 -0.0009594222 -0.0000002967 0.0001406405 -0.0038180150 0.0010050098 0.0033611650 0.0017049383 0.0009944641 -0.0001286720 -0.0005707159 0.0022676212 0.0003220238 0.0028226913 -0.0012660524 0.0003584517 -0.0002876738 0.0000064320 -0.0002120696 -0.0019577732 -0.0000797613 0.0005057608 -0.0002258362 -0.0014323812 -0.0000215431 Leave Link 1003 at Thu Dec 11 18:27:29 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001180252 -0.008333258 0.007591008 2 6 -0.002111554 0.009828294 -0.003265251 3 6 0.000959422 0.000000297 -0.000140641 4 6 0.003818015 -0.001005010 -0.003361165 5 1 -0.001704938 -0.000994464 0.000128672 6 1 0.000570716 -0.002267621 -0.000322024 7 1 -0.002822691 0.001266052 -0.000358452 8 1 0.000287674 -0.000006432 0.000212070 9 1 0.001957773 0.000079761 -0.000505761 10 1 0.000225836 0.001432381 0.000021543 ------------------------------------------------------------------- Cartesian Forces: Max 0.009828294 RMS 0.003127881 Leave Link 716 at Thu Dec 11 18:27:29 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007574058 RMS 0.002343812 Search for a local minimum. Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 Eigenvalues --- 0.00589 0.02569 0.03257 0.04575 0.06243 Eigenvalues --- 0.07439 0.12864 0.15767 0.16001 0.16755 Eigenvalues --- 0.16898 0.17728 0.21274 0.24240 0.35621 Eigenvalues --- 0.35767 0.35938 0.35979 0.35995 0.37932 Eigenvalues --- 0.51092 0.60386 0.85203 1.790041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 71.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03962450 RMS(Int)= 0.00153360 Iteration 2 RMS(Cart)= 0.00132182 RMS(Int)= 0.00059415 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00059415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77935 -0.00717 0.00000 -0.01932 -0.01932 2.76003 R2 2.82818 0.00413 0.00000 0.01456 0.01456 2.84274 R3 2.05604 -0.00115 0.00000 0.00156 0.00156 2.05760 R4 2.82681 -0.00044 0.00000 -0.00472 -0.00472 2.82209 R5 2.05333 0.00026 0.00000 -0.00090 -0.00090 2.05243 R6 2.04377 -0.00018 0.00000 -0.00270 -0.00270 2.04108 R7 2.05018 -0.00019 0.00000 -0.00258 -0.00258 2.04760 R8 2.04253 0.00173 0.00000 0.00271 0.00271 2.04524 R9 2.04365 0.00141 0.00000 0.00191 0.00191 2.04556 A1 2.20801 -0.00023 0.00000 0.00737 0.00630 2.21430 A2 2.04900 0.00026 0.00000 0.00931 0.00820 2.05720 A3 2.02584 -0.00006 0.00000 -0.01876 -0.01980 2.00604 A4 1.64646 0.00757 0.00000 -0.01887 -0.01897 1.62749 A5 2.06350 -0.00290 0.00000 -0.00842 -0.00847 2.05504 A6 2.08162 -0.00272 0.00000 0.00336 0.00318 2.08480 A7 2.06391 0.00153 0.00000 0.01416 0.01295 2.07687 A8 2.06496 -0.00049 0.00000 0.01605 0.01484 2.07980 A9 2.01551 0.00009 0.00000 0.01491 0.01356 2.02907 A10 2.11237 -0.00083 0.00000 -0.01310 -0.01388 2.09849 A11 2.03850 0.00009 0.00000 -0.00814 -0.00893 2.02957 A12 2.02179 -0.00033 0.00000 -0.01187 -0.01280 2.00899 D1 -1.29055 0.00135 0.00000 0.00363 0.00343 -1.28711 D2 2.78185 0.00064 0.00000 0.01732 0.01696 2.79881 D3 1.87999 0.00234 0.00000 0.09438 0.09474 1.97473 D4 -0.33080 0.00164 0.00000 0.10807 0.10827 -0.22253 D5 1.27413 0.00268 0.00000 0.09851 0.09795 1.37208 D6 -2.37552 0.00029 0.00000 0.02459 0.02447 -2.35105 D7 -1.89607 0.00170 0.00000 0.00922 0.00934 -1.88673 D8 0.73746 -0.00069 0.00000 -0.06470 -0.06414 0.67332 D9 1.15423 0.00167 0.00000 0.03446 0.03473 1.18896 D10 -1.42178 -0.00045 0.00000 -0.05387 -0.05413 -1.47590 D11 -2.93171 0.00235 0.00000 0.01152 0.01178 -2.91993 D12 0.77547 0.00022 0.00000 -0.07681 -0.07708 0.69839 Item Value Threshold Converged? Maximum Force 0.007574 0.000450 NO RMS Force 0.002344 0.000300 NO Maximum Displacement 0.105926 0.001800 NO RMS Displacement 0.039379 0.001200 NO Predicted change in Energy=-4.733115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:27:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045276 0.490445 0.534325 2 6 0 0.347737 -0.904006 0.719357 3 6 0 -0.761079 -1.418953 -0.138289 4 6 0 0.141259 1.324094 -0.703897 5 1 0 0.449780 -1.269812 1.736896 6 1 0 -0.739712 -1.216650 -1.199050 7 1 0 -0.531939 1.210739 -1.543727 8 1 0 -1.739576 -1.574099 0.300507 9 1 0 -0.419915 1.032941 1.400876 10 1 0 0.524635 2.325300 -0.554450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460545 0.000000 3 C 2.147228 1.493386 0.000000 4 C 1.504313 2.651927 2.942521 0.000000 5 H 2.188553 1.086100 2.237128 3.575052 0.000000 6 H 2.530020 2.227235 1.080091 2.734349 3.168200 7 H 2.252546 3.219865 2.990492 1.082294 4.228403 8 H 2.680982 2.231890 1.083544 3.598039 2.636111 9 H 1.088838 2.192150 2.914997 2.197670 2.484341 10 H 2.208375 3.475960 3.980663 1.082463 4.263883 6 7 8 9 10 6 H 0.000000 7 H 2.460526 0.000000 8 H 1.837436 3.551747 0.000000 9 H 3.452903 2.952092 3.122334 0.000000 10 H 3.815690 1.826818 4.589435 2.526987 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.8591590 6.0452446 4.9327386 Leave Link 202 at Thu Dec 11 18:27:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9843984388 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:27:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.212D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:27:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:27:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.131423941970 Leave Link 401 at Thu Dec 11 18:27:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:31 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000270 CU -0.000125 UV -0.000520 TOTAL -152.893616 ITN= 1 MaxIt= 64 E= -152.8927009810 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8942090077 DE=-1.51D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8946992331 DE=-4.90D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8948870883 DE=-1.88D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8949669454 DE=-7.99D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8950033479 DE=-3.64D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8950207088 DE=-1.74D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8950291964 DE=-8.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8950333747 DE=-4.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8950354112 DE=-2.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8950363751 DE=-9.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8950368058 DE=-4.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8950369771 DE=-1.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8950370275 DE=-5.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8950370259 DE= 1.60D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8981900323 ( 1) 0.5488978 ( 7) 0.3883801 ( 2) 0.3741408 ( 5)-0.2742772 ( 4) 0.2511542 ( 10)-0.2217910 ( 11)-0.2067654 ( 13)-0.1944722 ( 18) 0.1453927 ( 9)-0.1449793 ( 6) 0.1387309 ( 3)-0.1295351 ( 20) 0.1198260 ( 19)-0.1124102 ( 14)-0.1089339 ( 17)-0.1050246 ( 12)-0.0812484 ( 16)-0.0564070 ( 8)-0.0321155 ( 15) 0.0305381 ( ( 2) EIGENVALUE -152.8950370053 ( 2) 0.6321941 ( 5) 0.3519234 ( 6)-0.3502943 ( 1)-0.3155343 ( 14) 0.2534492 ( 7) 0.2390883 ( 19)-0.1913204 ( 17) 0.1425901 ( 13)-0.1231733 ( 8)-0.1013967 ( 11) 0.1006194 ( 4) 0.0983420 ( 3) 0.0904889 ( 9) 0.0810759 ( 15) 0.0736628 ( 20)-0.0685641 ( 18) 0.0578038 ( 16) 0.0379112 ( 12)-0.0309503 ( 10) 0.0019574 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.161374D+01 2 -0.181705D-01 0.105375D+01 3 0.410180D+00 -0.290235D+00 0.858436D+00 4 -0.133892D+00 0.395941D-01 0.466226D+00 0.474074D+00 Density Matrix for State 1 1 2 3 4 1 0.162682D+01 2 0.181769D-01 0.118062D+01 3 -0.410178D+00 0.290238D+00 0.648017D+00 4 0.133892D+00 -0.395936D-01 -0.466224D+00 0.544540D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.162028D+01 2 0.320819D-05 0.111719D+01 3 0.101368D-05 0.114274D-05 0.753226D+00 4 0.573964D-07 0.226662D-06 0.996856D-06 0.509307D+00 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 Thu Dec 11 18:27:33 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:33 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:33 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0031530 Derivative Coupling 0.0108731868 0.0599624055 -0.0342898133 -0.0237447134 -0.0385827930 -0.0124544866 0.0079436873 0.0007630407 0.0210782777 -0.0021851877 -0.0101731102 0.0271723112 -0.0001301883 -0.0009986619 -0.0004272650 -0.0007297509 0.0070598785 0.0005461112 0.0099088500 -0.0073767878 -0.0055186387 0.0018281865 -0.0132024162 -0.0009583476 0.0060948243 -0.0020502580 0.0026119351 -0.0098588946 0.0045987024 0.0022399160 Unscaled Gradient Difference -0.0468922141 -0.0273373049 -0.0472981417 0.0735978886 -0.0682140634 0.0200348170 -0.0059305222 0.1002728536 0.0484293082 0.0165124042 0.0130018795 -0.0053599501 0.0025527309 -0.0024893571 -0.0028232837 0.0017283608 -0.0037582254 -0.0035073784 -0.0045185979 0.0032866346 0.0040030918 -0.0062478867 -0.0002625035 -0.0033230410 -0.0317034406 -0.0140975957 -0.0089895291 0.0009012771 -0.0004023177 -0.0011658930 Gradient of iOther State 0.0031387097 -0.0333284520 0.0279092206 0.0002082838 0.0314078869 0.0063690675 -0.0040257495 -0.0191061017 -0.0236039719 -0.0036565334 0.0071754644 -0.0157693857 0.0010545398 0.0032767511 0.0008386878 -0.0004638139 -0.0020997502 0.0009849938 -0.0033733034 0.0031438915 0.0028437059 0.0000705047 0.0078483483 0.0009485239 0.0017347472 0.0054762035 0.0008917409 0.0053126151 -0.0037942419 -0.0014125828 Gradient of iVec State. -0.0437535043 -0.0606657569 -0.0193889211 0.0738061723 -0.0368061765 0.0264038845 -0.0099562716 0.0811667519 0.0248253362 0.0128558707 0.0201773439 -0.0211293357 0.0036072707 0.0007873940 -0.0019845960 0.0012645468 -0.0058579756 -0.0025223845 -0.0078919013 0.0064305262 0.0068467977 -0.0061773820 0.0075858449 -0.0023745171 -0.0299686935 -0.0086213922 -0.0080977882 0.0062138922 -0.0041965596 -0.0025784758 The angle between DerCp and UGrDif has cos= 0.032 and it is: 1.539 rad or : 88.19 degrees. The length**2 of DerCp is:0.0090 and GrDif is:0.0300 But the length of DerCp is:0.0951 and GrDif is:0.1732 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0951) and UGrDif(L=0.1732) is 88.19 degs Angle of Force (L=0.1523) and UGrDif(L=0.1732) is 22.26 degs Angle of Force (L=0.1523) and DerCp (L=0.0951) is 110.20 degs Angle of UGrDif(L=0.1732) and DerCp (L=0.0951) is 88.19 degs Angle of UGrDif(L=0.1732) and Force (L=0.0084) is 90.00 degs Angle of Dercpl(L=0.0951) and Force (L=0.0084) is 90.00 degs Projected Gradient of iVec State. 0.0014392356 -0.0021014042 -0.0009961124 -0.0011372833 -0.0037486628 0.0024034760 -0.0002942084 -0.0010440790 -0.0024377402 -0.0020705623 0.0033458778 -0.0003848364 0.0014244699 0.0022397169 0.0000863342 -0.0005988336 0.0014821469 0.0006973615 0.0017868092 -0.0007112003 0.0002307963 0.0000720474 -0.0001299420 -0.0002106477 -0.0001691458 0.0017694502 0.0008828574 -0.0004525287 -0.0011019033 -0.0002714886 Projected Ivec Gradient: RMS= 0.00154 MAX= 0.00375 SCoeff= 3.641125967309884E-002 Scaled Projected Gradient of iVec State. -0.0002681690 -0.0030967900 -0.0027182973 0.0015425085 -0.0062324228 0.0031329689 -0.0005101462 0.0026069819 -0.0006743681 -0.0014693249 0.0038192926 -0.0005799989 0.0015174180 0.0021490762 -0.0000164651 -0.0005359018 0.0013453051 0.0005696535 0.0016222814 -0.0005915298 0.0003765539 -0.0001554461 -0.0001395001 -0.0003316438 -0.0013235080 0.0012561390 0.0005555373 -0.0004197120 -0.0011165522 -0.0003139403 Leave Link 1003 at Thu Dec 11 18:27:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268169 0.003096790 0.002718297 2 6 -0.001542508 0.006232423 -0.003132969 3 6 0.000510146 -0.002606982 0.000674368 4 6 0.001469325 -0.003819293 0.000579999 5 1 -0.001517418 -0.002149076 0.000016465 6 1 0.000535902 -0.001345305 -0.000569653 7 1 -0.001622281 0.000591530 -0.000376554 8 1 0.000155446 0.000139500 0.000331644 9 1 0.001323508 -0.001256139 -0.000555537 10 1 0.000419712 0.001116552 0.000313940 ------------------------------------------------------------------- Cartesian Forces: Max 0.006232423 RMS 0.001918874 Leave Link 716 at Thu Dec 11 18:27:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008936590 RMS 0.001984462 Search for a local minimum. Step number 23 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 Eigenvalues --- 0.00779 0.02225 0.02644 0.04379 0.05961 Eigenvalues --- 0.07270 0.12608 0.15844 0.16327 0.16674 Eigenvalues --- 0.16817 0.17820 0.23696 0.24725 0.35682 Eigenvalues --- 0.35786 0.35943 0.35970 0.36014 0.37749 Eigenvalues --- 0.51131 0.58527 0.81949 1.838281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 67.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02453406 RMS(Int)= 0.00054398 Iteration 2 RMS(Cart)= 0.00049961 RMS(Int)= 0.00018782 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76003 -0.00109 0.00000 -0.00488 -0.00488 2.75515 R2 2.84274 -0.00156 0.00000 0.00267 0.00267 2.84541 R3 2.05760 -0.00152 0.00000 -0.00009 -0.00009 2.05752 R4 2.82209 0.00016 0.00000 -0.00485 -0.00485 2.81724 R5 2.05243 0.00060 0.00000 0.00118 0.00118 2.05361 R6 2.04108 0.00032 0.00000 0.00065 0.00065 2.04172 R7 2.04760 -0.00003 0.00000 -0.00096 -0.00096 2.04664 R8 2.04524 0.00124 0.00000 0.00240 0.00240 2.04764 R9 2.04556 0.00122 0.00000 0.00190 0.00190 2.04746 A1 2.21430 -0.00135 0.00000 0.00138 0.00138 2.21569 A2 2.05720 -0.00029 0.00000 0.00089 0.00089 2.05809 A3 2.00604 0.00159 0.00000 -0.00184 -0.00184 2.00420 A4 1.62749 0.00894 0.00000 0.01544 0.01538 1.64288 A5 2.05504 -0.00202 0.00000 0.00354 0.00349 2.05852 A6 2.08480 -0.00416 0.00000 0.00006 -0.00003 2.08477 A7 2.07687 0.00079 0.00000 0.00534 0.00502 2.08189 A8 2.07980 -0.00055 0.00000 0.00787 0.00755 2.08735 A9 2.02907 0.00027 0.00000 0.00613 0.00578 2.03485 A10 2.09849 -0.00042 0.00000 -0.01091 -0.01136 2.08713 A11 2.02957 -0.00026 0.00000 -0.00789 -0.00835 2.02122 A12 2.00899 0.00004 0.00000 -0.01036 -0.01092 1.99807 D1 -1.28711 0.00081 0.00000 0.02357 0.02360 -1.26351 D2 2.79881 0.00062 0.00000 0.01123 0.01120 2.81001 D3 1.97473 0.00115 0.00000 0.01905 0.01908 1.99381 D4 -0.22253 0.00095 0.00000 0.00671 0.00668 -0.21585 D5 1.37208 0.00132 0.00000 0.03363 0.03349 1.40557 D6 -2.35105 0.00018 0.00000 -0.02221 -0.02206 -2.37311 D7 -1.88673 0.00089 0.00000 0.03820 0.03805 -1.84868 D8 0.67332 -0.00025 0.00000 -0.01764 -0.01750 0.65582 D9 1.18896 0.00026 0.00000 0.02760 0.02766 1.21662 D10 -1.47590 -0.00098 0.00000 -0.01832 -0.01839 -1.49430 D11 -2.91993 0.00233 0.00000 0.04321 0.04328 -2.87665 D12 0.69839 0.00109 0.00000 -0.00272 -0.00277 0.69562 Item Value Threshold Converged? Maximum Force 0.008937 0.000450 NO RMS Force 0.001984 0.000300 NO Maximum Displacement 0.065909 0.001800 NO RMS Displacement 0.024524 0.001200 NO Predicted change in Energy=-1.975423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:27:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036029 0.497296 0.535952 2 6 0 0.335192 -0.900079 0.723554 3 6 0 -0.763125 -1.419837 -0.140210 4 6 0 0.148143 1.323384 -0.709388 5 1 0 0.434473 -1.268435 1.741114 6 1 0 -0.721424 -1.251527 -1.206639 7 1 0 -0.562633 1.231730 -1.522102 8 1 0 -1.744409 -1.588611 0.285891 9 1 0 -0.394737 1.050262 1.402569 10 1 0 0.530463 2.325817 -0.558194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457964 0.000000 3 C 2.158996 1.490818 0.000000 4 C 1.505727 2.651811 2.946122 0.000000 5 H 2.188971 1.086724 2.235294 3.578334 0.000000 6 H 2.562181 2.228363 1.080434 2.762892 3.166327 7 H 2.247730 3.223922 2.996770 1.083562 4.230085 8 H 2.707785 2.233913 1.083034 3.612761 2.639642 9 H 1.088792 2.190363 2.935518 2.197653 2.485671 10 H 2.204894 3.476696 3.984722 1.083467 4.267866 6 7 8 9 10 6 H 0.000000 7 H 2.508246 0.000000 8 H 1.840589 3.552429 0.000000 9 H 3.494699 2.935102 3.167370 0.000000 10 H 3.845139 1.822362 4.605460 2.515478 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.8507709 6.0309489 4.9087655 Leave Link 202 at Thu Dec 11 18:27:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8956748846 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:27:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.206D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:27:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:27:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.132388677166 Leave Link 401 at Thu Dec 11 18:27:36 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000104 CU -0.000040 UV -0.000178 TOTAL -152.897132 ITN= 1 MaxIt= 64 E= -152.8968101568 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8971238748 DE=-3.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8971494204 DE=-2.55D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8971320499 DE= 1.74D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8971138212 DE= 1.82D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8971008280 DE= 1.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8970925602 DE= 8.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8970875344 DE= 5.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8970845402 DE= 2.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8970827705 DE= 1.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8970817268 DE= 1.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8970811103 DE= 6.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8970807450 DE= 3.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8970805276 DE= 2.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8970803976 DE= 1.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8970803195 DE= 7.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8970802722 DE= 4.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8970802435 DE= 2.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8970802260 DE= 1.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8970802153 DE= 1.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8970802086 DE= 6.65D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8987427480 ( 2) 0.7274760 ( 7) 0.3471317 ( 6)-0.2882430 ( 5) 0.2283791 ( 19)-0.2203753 ( 14) 0.2050488 ( 13)-0.1768972 ( 4) 0.1645807 ( 1)-0.1310136 ( 8)-0.1069260 ( 18) 0.0963176 ( 17) 0.0943814 ( 15) 0.0821652 ( 3) 0.0580990 ( 10)-0.0573026 ( 12)-0.0572998 ( 20)-0.0281870 ( 9) 0.0250529 ( 11) 0.0247007 ( 16) 0.0232190 ( ( 2) EIGENVALUE -152.8970802045 ( 1) 0.6153696 ( 5)-0.3802419 ( 7) 0.2841151 ( 11)-0.2386038 ( 10)-0.2360062 ( 6) 0.2312980 ( 4) 0.2094212 ( 14)-0.1766456 ( 9)-0.1711025 ( 2) 0.1507919 ( 17)-0.1486424 ( 13)-0.1416090 ( 20) 0.1350675 ( 3)-0.1332311 ( 18) 0.1218031 ( 12)-0.0643772 ( 16)-0.0592968 ( 19)-0.0459817 ( 15) 0.0075997 ( 8) 0.0005222 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.160611D+01 2 -0.960845D-01 0.128684D+01 3 -0.388646D+00 0.716667D-01 0.526005D+00 4 -0.248264D-01 -0.366822D+00 -0.341941D+00 0.581044D+00 Density Matrix for State 1 1 2 3 4 1 0.163230D+01 2 0.960846D-01 0.946835D+00 3 0.388646D+00 -0.716667D-01 0.979592D+00 4 0.248264D-01 0.366822D+00 0.341941D+00 0.441271D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.161921D+01 2 0.201007D-07 0.111684D+01 3 -0.108874D-07 0.288740D-08 0.752799D+00 4 -0.102422D-07 0.150401D-07 0.763230D-08 0.511158D+00 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 Thu Dec 11 18:27:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0016625 Derivative Coupling 0.0220308029 0.0538386198 -0.0132228320 -0.0402295163 -0.0105672759 -0.0159847485 0.0081852150 -0.0267861263 0.0031573781 -0.0064061391 -0.0112147544 0.0227811098 -0.0011823094 0.0000101290 0.0006853055 -0.0012487894 0.0067571934 0.0012183195 0.0088763926 -0.0069837854 -0.0058490935 0.0034086494 -0.0109323614 0.0003302060 0.0144011423 0.0022527809 0.0046496880 -0.0078354480 0.0036255802 0.0022346672 Unscaled Gradient Difference 0.0239725601 -0.0552853904 0.0787566779 -0.0308589575 0.1051249212 -0.0011591235 -0.0041625522 -0.0782140876 -0.0639039252 -0.0114276338 0.0015860131 -0.0279635243 -0.0016341153 0.0029181663 0.0026027598 -0.0003243825 -0.0066459725 0.0021613307 -0.0079429677 0.0062959273 0.0037005696 0.0027544139 0.0158835830 0.0037505463 0.0186840169 0.0135279023 0.0040011583 0.0109396181 -0.0051910626 -0.0019464695 Gradient of iOther State -0.0320990261 -0.0192398805 -0.0350242719 0.0505803523 -0.0535616515 0.0156147705 -0.0048746632 0.0701344295 0.0335385941 0.0122799220 0.0114473888 -0.0046168036 0.0034853413 -0.0001847319 -0.0014911172 0.0010613952 -0.0013965794 -0.0021825905 -0.0021705123 0.0020816164 0.0032624062 -0.0043398260 -0.0004445742 -0.0027511036 -0.0233486846 -0.0081475876 -0.0054581120 -0.0005742986 -0.0006884295 -0.0008917721 Gradient of iVec State. -0.0081264660 -0.0745252709 0.0437324061 0.0197213948 0.0515632696 0.0144556469 -0.0090372155 -0.0080796581 -0.0303653311 0.0008522882 0.0130334019 -0.0325803279 0.0018512259 0.0027334344 0.0011116425 0.0007370127 -0.0080425519 -0.0000212598 -0.0101134799 0.0083775437 0.0069629759 -0.0015854121 0.0154390088 0.0009994427 -0.0046646677 0.0053803148 -0.0014569537 0.0103653196 -0.0058794921 -0.0028382416 The angle between DerCp and UGrDif has cos=-0.135 and it is: 1.707 rad or : 97.78 degrees. The length**2 of DerCp is:0.0077 and GrDif is:0.0341 But the length of DerCp is:0.0876 and GrDif is:0.1847 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0876) and UGrDif(L=0.1847) is 97.78 degs Angle of Force (L=0.1176) and UGrDif(L=0.1847) is 41.43 degs Angle of Force (L=0.1176) and DerCp (L=0.0876) is 138.97 degs Angle of UGrDif(L=0.1847) and DerCp (L=0.0876) is 97.78 degs Angle of UGrDif(L=0.1847) and Force (L=0.0071) is 90.00 degs Angle of Dercpl(L=0.0876) and Force (L=0.0071) is 90.00 degs Projected Gradient of iVec State. 0.0014670381 -0.0032516108 -0.0011498061 -0.0032222137 -0.0020244239 0.0006758808 0.0000166388 0.0008660218 -0.0007053832 -0.0000652761 0.0023578749 -0.0005021468 0.0014823832 0.0015167402 0.0006300361 -0.0002412992 0.0007798961 0.0001582732 0.0011451712 -0.0005001097 0.0001881960 0.0002999086 -0.0009899697 -0.0002812070 0.0003406219 0.0017087535 0.0010123362 -0.0012229727 -0.0004631724 -0.0000261791 Projected Ivec Gradient: RMS= 0.00129 MAX= 0.00325 SCoeff= 1.799897426058601E-002 Scaled Projected Gradient of iVec State. 0.0018985196 -0.0042466911 0.0002677333 -0.0037776433 -0.0001322831 0.0006550178 -0.0000582829 -0.0005417515 -0.0018555883 -0.0002709618 0.0023864215 -0.0010054616 0.0014529708 0.0015692642 0.0006768831 -0.0002471378 0.0006602754 0.0001971749 0.0010022059 -0.0003867895 0.0002548025 0.0003494852 -0.0007040815 -0.0002137010 0.0006769150 0.0019522419 0.0010843529 -0.0010260708 -0.0005566063 -0.0000612135 Leave Link 1003 at Thu Dec 11 18:27:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001898520 0.004246691 -0.000267733 2 6 0.003777643 0.000132283 -0.000655018 3 6 0.000058283 0.000541752 0.001855588 4 6 0.000270962 -0.002386421 0.001005462 5 1 -0.001452971 -0.001569264 -0.000676883 6 1 0.000247138 -0.000660275 -0.000197175 7 1 -0.001002206 0.000386789 -0.000254802 8 1 -0.000349485 0.000704082 0.000213701 9 1 -0.000676915 -0.001952242 -0.001084353 10 1 0.001026071 0.000556606 0.000061214 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246691 RMS 0.001428391 Leave Link 716 at Thu Dec 11 18:27:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001990933 RMS 0.001026216 Search for a local minimum. Step number 24 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 Eigenvalues --- 0.00660 0.01952 0.02572 0.04306 0.07049 Eigenvalues --- 0.07473 0.12862 0.15875 0.16486 0.16707 Eigenvalues --- 0.17705 0.17788 0.23291 0.25426 0.35680 Eigenvalues --- 0.35816 0.35956 0.35999 0.36251 0.38355 Eigenvalues --- 0.50710 0.59030 0.88391 1.820531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 52.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00899829 RMS(Int)= 0.00008127 Iteration 2 RMS(Cart)= 0.00008400 RMS(Int)= 0.00001947 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75515 0.00146 0.00000 0.00213 0.00213 2.75728 R2 2.84541 -0.00143 0.00000 -0.00096 -0.00096 2.84445 R3 2.05752 -0.00163 0.00000 -0.00222 -0.00222 2.05530 R4 2.81724 -0.00125 0.00000 -0.00085 -0.00085 2.81638 R5 2.05361 -0.00024 0.00000 -0.00020 -0.00020 2.05341 R6 2.04172 0.00010 0.00000 0.00017 0.00017 2.04189 R7 2.04664 0.00030 0.00000 0.00014 0.00014 2.04677 R8 2.04764 0.00081 0.00000 0.00171 0.00171 2.04935 R9 2.04746 0.00089 0.00000 0.00172 0.00172 2.04917 A1 2.21569 -0.00091 0.00000 -0.00307 -0.00307 2.21262 A2 2.05809 -0.00055 0.00000 -0.00175 -0.00176 2.05633 A3 2.00420 0.00148 0.00000 0.00520 0.00520 2.00940 A4 1.64288 -0.00199 0.00000 -0.00241 -0.00244 1.64043 A5 2.05852 0.00135 0.00000 -0.00064 -0.00070 2.05782 A6 2.08477 -0.00168 0.00000 -0.01251 -0.01252 2.07225 A7 2.08189 0.00037 0.00000 0.00329 0.00328 2.08517 A8 2.08735 -0.00051 0.00000 -0.00077 -0.00079 2.08656 A9 2.03485 0.00011 0.00000 0.00073 0.00072 2.03557 A10 2.08713 -0.00017 0.00000 -0.00297 -0.00299 2.08414 A11 2.02122 0.00006 0.00000 -0.00154 -0.00156 2.01965 A12 1.99807 0.00009 0.00000 -0.00282 -0.00285 1.99522 D1 -1.26351 -0.00161 0.00000 -0.00531 -0.00532 -1.26883 D2 2.81001 0.00123 0.00000 0.01211 0.01211 2.82213 D3 1.99381 -0.00188 0.00000 -0.00986 -0.00986 1.98395 D4 -0.21585 0.00095 0.00000 0.00756 0.00757 -0.20829 D5 1.40557 0.00060 0.00000 0.00938 0.00937 1.41494 D6 -2.37311 0.00061 0.00000 -0.00329 -0.00329 -2.37640 D7 -1.84868 0.00076 0.00000 0.01343 0.01343 -1.83525 D8 0.65582 0.00077 0.00000 0.00076 0.00077 0.65659 D9 1.21662 0.00092 0.00000 0.02412 0.02410 1.24072 D10 -1.49430 0.00096 0.00000 0.01558 0.01555 -1.47875 D11 -2.87665 0.00030 0.00000 0.01540 0.01543 -2.86122 D12 0.69562 0.00034 0.00000 0.00685 0.00688 0.70250 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.031185 0.001800 NO RMS Displacement 0.009009 0.001200 NO Predicted change in Energy=-7.889096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:27:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034340 0.498351 0.535437 2 6 0 0.340652 -0.899519 0.720607 3 6 0 -0.761505 -1.417251 -0.138691 4 6 0 0.150106 1.323434 -0.709916 5 1 0 0.429005 -1.271908 1.737590 6 1 0 -0.716819 -1.268029 -1.207927 7 1 0 -0.566597 1.234196 -1.518893 8 1 0 -1.744302 -1.572847 0.289115 9 1 0 -0.398314 1.045327 1.402188 10 1 0 0.528030 2.328246 -0.556964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459091 0.000000 3 C 2.157023 1.490366 0.000000 4 C 1.505220 2.650326 2.944264 0.000000 5 H 2.189447 1.086616 2.226853 3.578250 0.000000 6 H 2.573945 2.230087 1.080522 2.777635 3.160538 7 H 2.246117 3.223539 2.995516 1.084468 4.228057 8 H 2.697129 2.233068 1.083106 3.602123 2.629051 9 H 1.087619 2.189303 2.927543 2.199793 2.483249 10 H 2.204114 3.476459 3.983291 1.084375 4.270351 6 7 8 9 10 6 H 0.000000 7 H 2.525945 0.000000 8 H 1.841133 3.540532 0.000000 9 H 3.502250 2.932014 3.147292 0.000000 10 H 3.860907 1.822214 4.593242 2.518386 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.8520936 6.0328656 4.9166335 Leave Link 202 at Thu Dec 11 18:27:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9133522760 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:27:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.204D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:27:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:27:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.130892363795 Leave Link 401 at Thu Dec 11 18:27:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000016 CU -0.000005 UV -0.000023 TOTAL -152.896060 ITN= 1 MaxIt= 64 E= -152.8960157996 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8959820844 DE= 3.37D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8959451682 DE= 3.69D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8959204726 DE= 2.47D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8959056379 DE= 1.48D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8958970647 DE= 8.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8958921981 DE= 4.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8958894587 DE= 2.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8958879225 DE= 1.54D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8958870622 DE= 8.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8958865804 DE= 4.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8958863106 DE= 2.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8958861593 DE= 1.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8958860744 DE= 8.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8958860268 DE= 4.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8958860000 DE= 2.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8958859850 DE= 1.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8958859765 DE= 8.45D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8982632953 ( 2) 0.7050688 ( 7) 0.4415094 ( 4) 0.2478466 ( 13)-0.2241262 ( 19)-0.2147143 ( 1) 0.1977974 ( 10)-0.1662184 ( 18) 0.1448935 ( 6)-0.1363021 ( 8)-0.0924903 ( 11)-0.0919449 ( 14) 0.0910832 ( 12)-0.0776374 ( 15) 0.0745953 ( 9)-0.0593600 ( 20) 0.0440834 ( 3)-0.0276619 ( 5) 0.0195392 ( 16)-0.0139230 ( 17) 0.0124782 ( ( 2) EIGENVALUE -152.8958859718 ( 1) 0.5930020 ( 5)-0.4471577 ( 6) 0.3496009 ( 14)-0.2584206 ( 2)-0.2287461 ( 11)-0.2166940 ( 17)-0.1790122 ( 10)-0.1694267 ( 9)-0.1590309 ( 3)-0.1463083 ( 20) 0.1314785 ( 4) 0.1013240 ( 7) 0.0808270 ( 19) 0.0699235 ( 16)-0.0635990 ( 18) 0.0586934 ( 8) 0.0518417 ( 13)-0.0386202 ( 15)-0.0340480 ( 12)-0.0293983 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.159377D+01 2 -0.189599D+00 0.129865D+01 3 -0.611564D-01 -0.299074D+00 0.547338D+00 4 -0.236152D+00 -0.531596D+00 0.836829D-01 0.560243D+00 Density Matrix for State 1 1 2 3 4 1 0.163863D+01 2 0.189599D+00 0.930405D+00 3 0.611565D-01 0.299074D+00 0.965527D+00 4 0.236152D+00 0.531596D+00 -0.836829D-01 0.465443D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.161620D+01 2 0.262577D-07 0.111453D+01 3 0.220287D-07 0.448727D-07 0.756432D+00 4 -0.179754D-08 0.230099D-07 -0.332324D-08 0.512843D+00 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 Thu Dec 11 18:27:44 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:44 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:44 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0023773 Derivative Coupling 0.0217545660 0.0045668029 0.0272802573 -0.0336607380 0.0395820722 -0.0087456178 0.0020801282 -0.0478762255 -0.0259637403 -0.0080727372 -0.0050772746 -0.0002308607 -0.0012963700 0.0012660334 0.0014074914 -0.0007336181 0.0003746642 0.0014912128 0.0011207028 -0.0009188587 -0.0013969555 0.0028446380 0.0013908695 0.0017184471 0.0153012084 0.0070555882 0.0041423027 0.0006622199 -0.0003636717 0.0002974630 Unscaled Gradient Difference -0.0252394580 -0.1198373471 0.0613852544 0.0515434754 0.0704195523 0.0260169394 -0.0150385984 0.0077007959 -0.0362592292 0.0050444797 0.0195137812 -0.0525932752 0.0013648170 0.0014443398 0.0001612029 0.0017912678 -0.0148412798 -0.0008075877 -0.0191574005 0.0151684457 0.0119725503 -0.0041498813 0.0262742783 0.0009357483 -0.0151023171 0.0028884875 -0.0059553764 0.0189436154 -0.0087310538 -0.0048562268 Gradient of iOther State -0.0081632342 0.0152498078 -0.0260290596 0.0100308659 -0.0362140384 0.0008566227 0.0012457191 0.0275222782 0.0212540595 0.0046326207 0.0009138491 0.0082099940 0.0009782313 -0.0000633991 -0.0007312316 0.0000630695 0.0024502311 -0.0006883639 0.0029010461 -0.0022963355 -0.0011983269 -0.0010022114 -0.0056118031 -0.0013833791 -0.0061074977 -0.0037432269 -0.0010343841 -0.0045786095 0.0017926367 0.0007440689 Gradient of iVec State. -0.0334026922 -0.1045875393 0.0353561949 0.0615743414 0.0342055140 0.0268735621 -0.0137928793 0.0352230741 -0.0150051697 0.0096771004 0.0204276303 -0.0443832813 0.0023430483 0.0013809407 -0.0005700286 0.0018543373 -0.0123910488 -0.0014959516 -0.0162563544 0.0128721103 0.0107742234 -0.0051520927 0.0206624753 -0.0004476308 -0.0212098147 -0.0008547394 -0.0069897604 0.0143650060 -0.0069384172 -0.0041121579 The angle between DerCp and UGrDif has cos= 0.098 and it is: 1.473 rad or : 84.37 degrees. The length**2 of DerCp is:0.0074 and GrDif is:0.0342 But the length of DerCp is:0.0860 and GrDif is:0.1850 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0860) and UGrDif(L=0.1850) is 84.37 degs Angle of Force (L=0.1583) and UGrDif(L=0.1850) is 18.75 degs Angle of Force (L=0.1583) and DerCp (L=0.0860) is 103.07 degs Angle of UGrDif(L=0.1850) and DerCp (L=0.0860) is 84.37 degs Angle of UGrDif(L=0.1850) and Force (L=0.0036) is 90.00 degs Angle of Dercpl(L=0.0860) and Force (L=0.0036) is 90.00 degs Projected Gradient of iVec State. 0.0006257194 -0.0015528012 0.0001390395 -0.0015347008 -0.0012814673 -0.0000928643 0.0000306360 0.0003906309 -0.0000428238 0.0006676386 0.0010805372 -0.0004893760 0.0004318255 0.0009223677 0.0001295021 -0.0000802572 0.0002561184 0.0000642827 0.0004465632 -0.0003716062 -0.0000773676 0.0000087237 -0.0005095620 -0.0002121820 0.0005057047 0.0009102305 0.0004519795 -0.0011018532 0.0001555520 0.0001298097 Projected Ivec Gradient: RMS= 0.00066 MAX= 0.00155 SCoeff= 2.569565203785343E-002 Scaled Projected Gradient of iVec State. -0.0000228249 -0.0046321000 0.0017163737 -0.0002102576 0.0005280090 0.0005756579 -0.0003557906 0.0005885079 -0.0009745283 0.0007972598 0.0015819565 -0.0018407945 0.0004668954 0.0009594810 0.0001336444 -0.0000342294 -0.0001252380 0.0000435312 -0.0000456987 0.0000181569 0.0002302749 -0.0000979102 0.0001655727 -0.0001881373 0.0001176408 0.0009844520 0.0002989522 -0.0006150846 -0.0000687981 0.0000050258 Leave Link 1003 at Thu Dec 11 18:27:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022825 0.004632100 -0.001716374 2 6 0.000210258 -0.000528009 -0.000575658 3 6 0.000355791 -0.000588508 0.000974528 4 6 -0.000797260 -0.001581957 0.001840794 5 1 -0.000466895 -0.000959481 -0.000133644 6 1 0.000034229 0.000125238 -0.000043531 7 1 0.000045699 -0.000018157 -0.000230275 8 1 0.000097910 -0.000165573 0.000188137 9 1 -0.000117641 -0.000984452 -0.000298952 10 1 0.000615085 0.000068798 -0.000005026 ------------------------------------------------------------------- Cartesian Forces: Max 0.004632100 RMS 0.001091865 Leave Link 716 at Thu Dec 11 18:27:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002184311 RMS 0.000756039 Search for a local minimum. Step number 25 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 Eigenvalues --- 0.00666 0.02443 0.02873 0.04789 0.06902 Eigenvalues --- 0.07257 0.11682 0.14719 0.15953 0.16821 Eigenvalues --- 0.16970 0.17753 0.23392 0.24517 0.35527 Eigenvalues --- 0.35759 0.35908 0.35996 0.36142 0.37300 Eigenvalues --- 0.51334 0.59611 0.86905 1.866661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 43.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815388 RMS(Int)= 0.00003674 Iteration 2 RMS(Cart)= 0.00003889 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75728 0.00213 0.00000 0.00430 0.00430 2.76158 R2 2.84445 -0.00218 0.00000 -0.00581 -0.00581 2.83864 R3 2.05530 -0.00070 0.00000 -0.00268 -0.00268 2.05262 R4 2.81638 -0.00078 0.00000 -0.00104 -0.00104 2.81534 R5 2.05341 0.00017 0.00000 0.00082 0.00082 2.05423 R6 2.04189 0.00006 0.00000 0.00060 0.00060 2.04249 R7 2.04677 0.00001 0.00000 0.00036 0.00036 2.04714 R8 2.04935 0.00014 0.00000 0.00088 0.00088 2.05023 R9 2.04917 0.00028 0.00000 0.00106 0.00106 2.05023 A1 2.21262 -0.00065 0.00000 -0.00414 -0.00414 2.20847 A2 2.05633 -0.00034 0.00000 -0.00399 -0.00399 2.05234 A3 2.00940 0.00098 0.00000 0.00820 0.00820 2.01760 A4 1.64043 0.00148 0.00000 0.00419 0.00420 1.64463 A5 2.05782 0.00043 0.00000 0.00376 0.00376 2.06158 A6 2.07225 -0.00154 0.00000 -0.01268 -0.01268 2.05957 A7 2.08517 -0.00001 0.00000 0.00194 0.00194 2.08710 A8 2.08656 -0.00015 0.00000 -0.00160 -0.00160 2.08497 A9 2.03557 0.00017 0.00000 0.00039 0.00039 2.03595 A10 2.08414 0.00031 0.00000 0.00192 0.00191 2.08605 A11 2.01965 0.00003 0.00000 0.00198 0.00197 2.02162 A12 1.99522 0.00004 0.00000 0.00153 0.00151 1.99673 D1 -1.26883 -0.00051 0.00000 -0.00961 -0.00961 -1.27844 D2 2.82213 0.00013 0.00000 0.00121 0.00121 2.82334 D3 1.98395 -0.00052 0.00000 -0.01091 -0.01090 1.97304 D4 -0.20829 0.00012 0.00000 -0.00008 -0.00008 -0.20836 D5 1.41494 -0.00007 0.00000 -0.00187 -0.00187 1.41307 D6 -2.37640 0.00054 0.00000 0.00712 0.00712 -2.36928 D7 -1.83525 -0.00014 0.00000 -0.00126 -0.00126 -1.83651 D8 0.65659 0.00047 0.00000 0.00773 0.00774 0.66433 D9 1.24072 -0.00055 0.00000 0.00149 0.00149 1.24221 D10 -1.47875 -0.00060 0.00000 -0.00052 -0.00051 -1.47927 D11 -2.86122 0.00033 0.00000 0.00318 0.00318 -2.85804 D12 0.70250 0.00027 0.00000 0.00118 0.00118 0.70367 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.017593 0.001800 NO RMS Displacement 0.008159 0.001200 NO Predicted change in Energy=-4.247271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:27:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037177 0.504350 0.534132 2 6 0 0.341932 -0.895202 0.716120 3 6 0 -0.761535 -1.419718 -0.136403 4 6 0 0.151720 1.327780 -0.707929 5 1 0 0.427479 -1.275032 1.731053 6 1 0 -0.724261 -1.274036 -1.206731 7 1 0 -0.559041 1.237227 -1.522608 8 1 0 -1.740755 -1.579687 0.298425 9 1 0 -0.406286 1.042561 1.402414 10 1 0 0.533839 2.331756 -0.555926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461366 0.000000 3 C 2.162487 1.489816 0.000000 4 C 1.502143 2.646837 2.951173 0.000000 5 H 2.194249 1.087050 2.218576 3.577612 0.000000 6 H 2.581733 2.231063 1.080840 2.790267 3.155484 7 H 2.244912 3.220390 3.003651 1.084935 4.227408 8 H 2.702026 2.231720 1.083299 3.612142 2.616577 9 H 1.086198 2.187637 2.925231 2.201425 2.484835 10 H 2.203111 3.473930 3.990933 1.084937 4.272061 6 7 8 9 10 6 H 0.000000 7 H 2.536437 0.000000 8 H 1.841786 3.556348 0.000000 9 H 3.503622 2.935470 3.142576 0.000000 10 H 3.874028 1.823967 4.604680 2.526056 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.9102294 6.0099090 4.9107319 Leave Link 202 at Thu Dec 11 18:27:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8805217927 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:27:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.206D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:27:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:27:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Dec 11 18:27:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:47 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000006 CU -0.000013 UV -0.000008 TOTAL -152.896882 ITN= 1 MaxIt= 64 E= -152.8968545895 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8969213516 DE=-6.68D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8969379238 DE=-1.66D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8969439780 DE=-6.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8969465116 DE=-2.53D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8969476841 DE=-1.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8969482607 DE=-5.77D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8969485546 DE=-2.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8969487071 DE=-1.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8969487866 DE=-7.94D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8969488276 DE=-4.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8969488483 DE=-2.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8969488585 DE=-1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8969488631 DE=-4.65D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8980773796 ( 2) 0.7036293 ( 7) 0.4433186 ( 4) 0.2480174 ( 13)-0.2263350 ( 19)-0.2161039 ( 1) 0.1909457 ( 10)-0.1640430 ( 18) 0.1455604 ( 6)-0.1390821 ( 8)-0.0941422 ( 14) 0.0938284 ( 11)-0.0920336 ( 12)-0.0801981 ( 15) 0.0756527 ( 9)-0.0592331 ( 20) 0.0429518 ( 3)-0.0231934 ( 5) 0.0226408 ( 17) 0.0137225 ( 16)-0.0121375 ( ( 2) EIGENVALUE -152.8969488650 ( 1) 0.5957922 ( 5)-0.4454513 ( 6) 0.3472281 ( 14)-0.2584028 ( 2)-0.2228095 ( 11)-0.2176876 ( 17)-0.1784885 ( 10)-0.1713752 ( 9)-0.1600178 ( 3)-0.1473101 ( 20) 0.1327575 ( 4) 0.1022995 ( 7) 0.0837594 ( 19) 0.0684775 ( 16)-0.0644332 ( 18) 0.0594252 ( 8) 0.0511188 ( 13)-0.0401094 ( 15)-0.0329275 ( 12)-0.0302694 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.159361D+01 2 -0.188029D+00 0.130107D+01 3 -0.673459D-01 -0.295130D+00 0.544120D+00 4 -0.235037D+00 -0.532742D+00 0.765390D-01 0.561206D+00 Density Matrix for State 1 1 2 3 4 1 0.163399D+01 2 0.188028D+00 0.927423D+00 3 0.673458D-01 0.295130D+00 0.967890D+00 4 0.235037D+00 0.532742D+00 -0.765392D-01 0.470697D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.161380D+01 2 -0.184152D-06 0.111425D+01 3 -0.525713D-07 -0.169345D-06 0.756005D+00 4 -0.442003D-07 -0.669296D-08 -0.112279D-06 0.515952D+00 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 Thu Dec 11 18:27:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0011285 Derivative Coupling 0.0215794693 0.0055247624 0.0260562987 -0.0338145713 0.0383842578 -0.0088208033 0.0023401039 -0.0472290234 -0.0251218659 -0.0078679582 -0.0051791674 0.0002639513 -0.0013403227 0.0012404202 0.0014024934 -0.0007226120 0.0004592439 0.0014737662 0.0012755991 -0.0010549746 -0.0014658700 0.0028763646 0.0011237457 0.0016848471 0.0151938343 0.0069920047 0.0042117442 0.0004800929 -0.0002612694 0.0003154384 Unscaled Gradient Difference -0.0247857823 -0.1182633002 0.0622754821 0.0510828045 0.0712059683 0.0259944941 -0.0153806393 0.0054671491 -0.0372006185 0.0049099076 0.0192276009 -0.0526600382 0.0013882448 0.0013855408 0.0002198862 0.0018581594 -0.0147921007 -0.0007312395 -0.0193471112 0.0153015635 0.0118898021 -0.0042306213 0.0264723901 0.0009529736 -0.0146915170 0.0029601775 -0.0059018769 0.0191965548 -0.0089649893 -0.0048388650 Gradient of iOther State -0.0089019247 0.0188228279 -0.0274754198 0.0110999308 -0.0363041307 0.0001376278 0.0014656513 0.0280066316 0.0228779862 0.0045923879 -0.0007273170 0.0099854200 0.0002736313 -0.0012632975 -0.0008894049 0.0001685236 0.0023710388 -0.0009515682 0.0026814912 -0.0024182314 -0.0016108360 -0.0011330964 -0.0057852458 -0.0012254416 -0.0059343729 -0.0050221539 -0.0017192039 -0.0043122222 0.0023198779 0.0008708405 Gradient of iVec State. -0.0336877070 -0.0994404723 0.0348000623 0.0621827353 0.0349018376 0.0261321219 -0.0139149880 0.0334737807 -0.0143226323 0.0095022955 0.0185002840 -0.0426746182 0.0016618761 0.0001222433 -0.0006695188 0.0020266830 -0.0124210619 -0.0016828077 -0.0166656200 0.0128833321 0.0102789662 -0.0053637177 0.0206871443 -0.0002724681 -0.0206258898 -0.0020619764 -0.0076210809 0.0148843326 -0.0066451114 -0.0039680245 The angle between DerCp and UGrDif has cos= 0.092 and it is: 1.479 rad or : 84.73 degrees. The length**2 of DerCp is:0.0071 and GrDif is:0.0341 But the length of DerCp is:0.0846 and GrDif is:0.1846 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0846) and UGrDif(L=0.1846) is 84.73 degs Angle of Force (L=0.1540) and UGrDif(L=0.1846) is 19.54 degs Angle of Force (L=0.1540) and DerCp (L=0.0846) is 104.25 degs Angle of UGrDif(L=0.1846) and DerCp (L=0.0846) is 84.73 degs Angle of UGrDif(L=0.1846) and Force (L=0.0017) is 90.00 degs Angle of Dercpl(L=0.0846) and Force (L=0.0017) is 90.00 degs Projected Gradient of iVec State. -0.0003730345 -0.0000468127 0.0001675176 0.0000386016 0.0005547722 -0.0003645764 0.0000028425 0.0001642003 0.0005231787 0.0007063619 -0.0002763494 0.0002407178 -0.0002845541 -0.0002443959 0.0000092961 0.0000763389 -0.0001308187 -0.0001882179 -0.0001781904 -0.0001847045 -0.0002702852 -0.0001706247 -0.0001184964 -0.0000162357 0.0005898750 -0.0001911263 -0.0002548066 -0.0004076162 0.0004737313 0.0001534115 Projected Ivec Gradient: RMS= 0.00030 MAX= 0.00071 SCoeff= 1.222621095840888E-002 Scaled Projected Gradient of iVec State. -0.0006760707 -0.0014927247 0.0009289107 0.0006631507 0.0014253514 -0.0000467623 -0.0001852044 0.0002310428 0.0000683561 0.0007663915 -0.0000412687 -0.0004031149 -0.0002675811 -0.0002274559 0.0000119845 0.0000990572 -0.0003116700 -0.0001971582 -0.0004147323 0.0000023756 -0.0001249180 -0.0002223492 0.0002051606 -0.0000045844 0.0004102535 -0.0001549345 -0.0003269642 -0.0001729151 0.0003641235 0.0000942506 Leave Link 1003 at Thu Dec 11 18:27:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000676071 0.001492725 -0.000928911 2 6 -0.000663151 -0.001425351 0.000046762 3 6 0.000185204 -0.000231043 -0.000068356 4 6 -0.000766391 0.000041269 0.000403115 5 1 0.000267581 0.000227456 -0.000011984 6 1 -0.000099057 0.000311670 0.000197158 7 1 0.000414732 -0.000002376 0.000124918 8 1 0.000222349 -0.000205161 0.000004584 9 1 -0.000410253 0.000154935 0.000326964 10 1 0.000172915 -0.000364123 -0.000094251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492725 RMS 0.000512664 Leave Link 716 at Thu Dec 11 18:27:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001260748 RMS 0.000340876 Search for a local minimum. Step number 26 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 Eigenvalues --- 0.00780 0.02429 0.02877 0.04391 0.06993 Eigenvalues --- 0.08227 0.12569 0.13628 0.15978 0.16727 Eigenvalues --- 0.17096 0.17871 0.21281 0.24363 0.35751 Eigenvalues --- 0.35781 0.35928 0.36010 0.36119 0.40006 Eigenvalues --- 0.51542 0.60582 0.86867 1.843811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 61.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488621 RMS(Int)= 0.00002270 Iteration 2 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76158 0.00126 0.00000 0.00336 0.00336 2.76494 R2 2.83864 -0.00056 0.00000 -0.00245 -0.00245 2.83619 R3 2.05262 0.00048 0.00000 0.00042 0.00042 2.05304 R4 2.81534 -0.00026 0.00000 0.00000 0.00000 2.81534 R5 2.05423 -0.00007 0.00000 -0.00011 -0.00011 2.05412 R6 2.04249 -0.00016 0.00000 -0.00007 -0.00007 2.04242 R7 2.04714 -0.00017 0.00000 0.00004 0.00004 2.04718 R8 2.05023 -0.00037 0.00000 -0.00067 -0.00067 2.04956 R9 2.05023 -0.00029 0.00000 -0.00050 -0.00050 2.04973 A1 2.20847 -0.00021 0.00000 -0.00146 -0.00147 2.20701 A2 2.05234 0.00009 0.00000 -0.00089 -0.00090 2.05144 A3 2.01760 0.00012 0.00000 0.00298 0.00297 2.02058 A4 1.64463 0.00060 0.00000 0.00298 0.00298 1.64761 A5 2.06158 -0.00007 0.00000 0.00047 0.00047 2.06205 A6 2.05957 0.00001 0.00000 -0.00031 -0.00031 2.05926 A7 2.08710 -0.00012 0.00000 -0.00060 -0.00061 2.08650 A8 2.08497 0.00002 0.00000 -0.00153 -0.00154 2.08343 A9 2.03595 0.00005 0.00000 -0.00096 -0.00097 2.03499 A10 2.08605 0.00028 0.00000 0.00311 0.00308 2.08913 A11 2.02162 0.00004 0.00000 0.00216 0.00214 2.02376 A12 1.99673 -0.00003 0.00000 0.00203 0.00200 1.99873 D1 -1.27844 0.00011 0.00000 -0.00169 -0.00170 -1.28014 D2 2.82334 -0.00029 0.00000 -0.00363 -0.00364 2.81970 D3 1.97304 0.00005 0.00000 -0.00908 -0.00907 1.96397 D4 -0.20836 -0.00035 0.00000 -0.01102 -0.01101 -0.21938 D5 1.41307 -0.00020 0.00000 -0.01064 -0.01065 1.40242 D6 -2.36928 0.00025 0.00000 0.00163 0.00164 -2.36764 D7 -1.83651 -0.00014 0.00000 -0.00359 -0.00359 -1.84010 D8 0.66433 0.00031 0.00000 0.00868 0.00869 0.67302 D9 1.24221 -0.00048 0.00000 -0.00628 -0.00628 1.23593 D10 -1.47927 -0.00038 0.00000 0.00212 0.00212 -1.47714 D11 -2.85804 -0.00014 0.00000 -0.00376 -0.00376 -2.86180 D12 0.70367 -0.00004 0.00000 0.00465 0.00464 0.70832 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.013395 0.001800 NO RMS Displacement 0.004888 0.001200 NO Predicted change in Energy=-1.098550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:27:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037680 0.506802 0.534634 2 6 0 0.341938 -0.894771 0.714279 3 6 0 -0.762061 -1.422095 -0.135820 4 6 0 0.151377 1.329887 -0.706061 5 1 0 0.431463 -1.275843 1.728342 6 1 0 -0.729530 -1.271466 -1.205578 7 1 0 -0.551953 1.234983 -1.526201 8 1 0 -1.740056 -1.581541 0.301996 9 1 0 -0.412931 1.040857 1.403130 10 1 0 0.535347 2.333188 -0.556176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463143 0.000000 3 C 2.166767 1.489816 0.000000 4 C 1.500845 2.646276 2.955155 0.000000 5 H 2.196101 1.086994 2.218331 3.576953 0.000000 6 H 2.582485 2.230649 1.080800 2.791514 3.155283 7 H 2.245388 3.217863 3.006221 1.084578 4.226513 8 H 2.704326 2.230768 1.083319 3.615261 2.615991 9 H 1.086422 2.188834 2.925131 2.202423 2.487140 10 H 2.203159 3.474360 3.995261 1.084671 4.272578 6 7 8 9 10 6 H 0.000000 7 H 2.533104 0.000000 8 H 1.841220 3.561839 0.000000 9 H 3.500347 2.939046 3.138587 0.000000 10 H 3.874940 1.824616 4.608581 2.531448 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.9225814 5.9978671 4.9054554 Leave Link 202 at Thu Dec 11 18:27:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8463287126 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:27:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.209D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:27:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:27:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Dec 11 18:27:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 -0.000004 CU -0.000003 UV -0.000007 TOTAL -152.897722 ITN= 1 MaxIt= 64 E= -152.8977088683 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8977573272 DE=-4.85D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8977771173 DE=-1.98D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8977862762 DE=-9.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8977908711 DE=-4.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8977932244 DE=-2.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8977944347 DE=-1.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8977950509 DE=-6.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8977953573 DE=-3.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8977955035 DE=-1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8977955683 DE=-6.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8977955931 DE=-2.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8977955992 DE=-6.10D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8979899978 ( 2) 0.7131506 ( 7) 0.3355134 ( 6)-0.3000886 ( 5) 0.2518811 ( 19)-0.2201640 ( 14) 0.2157340 ( 13)-0.1736113 ( 4) 0.1592589 ( 1)-0.1537090 ( 8)-0.1074632 ( 17) 0.1050270 ( 18) 0.0939265 ( 15) 0.0817682 ( 3) 0.0615010 ( 12)-0.0545547 ( 10)-0.0479057 ( 11) 0.0346346 ( 20)-0.0338844 ( 9) 0.0329112 ( 16) 0.0251795 ( ( 2) EIGENVALUE -152.8977955974 ( 1) 0.6071711 ( 5)-0.3655447 ( 7) 0.3052429 ( 11)-0.2336857 ( 10)-0.2312879 ( 6) 0.2222306 ( 4) 0.2177573 ( 2) 0.1791716 ( 14)-0.1709607 ( 9)-0.1681026 ( 13)-0.1542257 ( 17)-0.1443533 ( 3)-0.1373017 ( 20) 0.1361104 ( 18) 0.1274312 ( 12)-0.0691432 ( 16)-0.0613131 ( 19)-0.0554978 ( 15) 0.0123455 ( 8)-0.0061947 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.160277D+01 2 -0.832596D-01 0.127037D+01 3 -0.395516D+00 0.979023D-01 0.546099D+00 4 -0.451136D-03 -0.324567D+00 -0.368279D+00 0.580766D+00 Density Matrix for State 1 1 2 3 4 1 0.162070D+01 2 0.832578D-01 0.958189D+00 3 0.395516D+00 -0.979032D-01 0.966790D+00 4 0.451087D-03 0.324567D+00 0.368278D+00 0.454325D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.161173D+01 2 -0.871083D-06 0.111428D+01 3 -0.320716D-06 -0.453917D-06 0.756445D+00 4 -0.243913D-07 -0.119426D-06 -0.301738D-06 0.517546D+00 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 Thu Dec 11 18:27:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0001944 Derivative Coupling 0.0207058545 0.0549158273 -0.0166307932 -0.0380375327 -0.0146712892 -0.0156054319 0.0080274832 -0.0230668871 0.0055696389 -0.0057387671 -0.0110178437 0.0238942517 -0.0012146849 -0.0000404100 0.0005280451 -0.0011550002 0.0068145008 0.0010190905 0.0093532998 -0.0073569804 -0.0059458287 0.0032141716 -0.0113838111 0.0003153368 0.0133082073 0.0018460137 0.0045569929 -0.0084630315 0.0039608796 0.0022986979 Unscaled Gradient Difference 0.0265569238 -0.0429950658 0.0734567619 -0.0367504186 0.0994736840 -0.0037726739 -0.0025291464 -0.0810819190 -0.0609027352 -0.0115651968 -0.0005716358 -0.0231827621 -0.0018914414 0.0028205774 0.0026395905 -0.0004375343 -0.0056811823 0.0022652553 -0.0064890780 0.0050118828 0.0026992303 0.0032165001 0.0138364878 0.0034464918 0.0203975853 0.0136771472 0.0049620465 0.0094918063 -0.0044899763 -0.0016112051 Gradient of iOther State -0.0344272227 -0.0169365039 -0.0336676083 0.0551803416 -0.0514976907 0.0151464047 -0.0050502981 0.0709474687 0.0346598751 0.0123533119 0.0090115842 -0.0043026460 0.0019741596 -0.0020545854 -0.0021975580 0.0012791626 -0.0021441286 -0.0023823721 -0.0035671393 0.0027144795 0.0029707330 -0.0047915948 0.0005241972 -0.0024534423 -0.0236566596 -0.0104420834 -0.0069722975 0.0007059389 -0.0001227376 -0.0008010885 Gradient of iVec State. -0.0078702990 -0.0599315698 0.0397891537 0.0184299230 0.0479759934 0.0113737308 -0.0075794445 -0.0101344503 -0.0262428602 0.0007881151 0.0084399484 -0.0274854081 0.0000827182 0.0007659920 0.0004420324 0.0008416283 -0.0078253109 -0.0001171169 -0.0100562173 0.0077263623 0.0056699633 -0.0015750946 0.0143606850 0.0009930495 -0.0032590743 0.0032350638 -0.0020102509 0.0101977451 -0.0046127139 -0.0024122936 The angle between DerCp and UGrDif has cos=-0.135 and it is: 1.706 rad or : 97.74 degrees. The length**2 of DerCp is:0.0076 and GrDif is:0.0313 But the length of DerCp is:0.0874 and GrDif is:0.1768 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0874) and UGrDif(L=0.1768) is 97.74 degs Angle of Force (L=0.1015) and UGrDif(L=0.1768) is 44.24 degs Angle of Force (L=0.1015) and DerCp (L=0.0874) is 141.97 degs Angle of UGrDif(L=0.1768) and DerCp (L=0.0874) is 97.74 degs Angle of UGrDif(L=0.1768) and Force (L=0.0012) is 90.00 degs Angle of Dercpl(L=0.0874) and Force (L=0.0012) is 90.00 degs Projected Gradient of iVec State. -0.0004212548 0.0003127473 -0.0000277463 0.0004495898 0.0004744819 -0.0000381223 -0.0001136661 -0.0000513145 0.0000496886 0.0002244372 -0.0003638396 0.0003247522 -0.0002352261 -0.0002738399 -0.0000684465 0.0000535138 -0.0002261206 -0.0000925156 -0.0000930122 -0.0000774378 -0.0001546328 -0.0000954095 0.0001147707 0.0000206469 0.0003404456 -0.0001376995 -0.0000557846 -0.0001094176 0.0002282520 0.0000421604 Projected Ivec Gradient: RMS= 0.00022 MAX= 0.00047 SCoeff= 2.199185925841605E-003 Scaled Projected Gradient of iVec State. -0.0003628512 0.0002181932 0.0001337988 0.0003687688 0.0006932430 -0.0000464191 -0.0001192281 -0.0002296287 -0.0000842479 0.0001990031 -0.0003650967 0.0002737690 -0.0002393858 -0.0002676370 -0.0000626416 0.0000525516 -0.0002386146 -0.0000875338 -0.0001072829 -0.0000664157 -0.0001486967 -0.0000883358 0.0001451997 0.0000282264 0.0003853037 -0.0001076209 -0.0000448721 -0.0000885434 0.0002183777 0.0000386171 Leave Link 1003 at Thu Dec 11 18:27:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362851 -0.000218193 -0.000133799 2 6 -0.000368769 -0.000693243 0.000046419 3 6 0.000119228 0.000229629 0.000084248 4 6 -0.000199003 0.000365097 -0.000273769 5 1 0.000239386 0.000267637 0.000062642 6 1 -0.000052552 0.000238615 0.000087534 7 1 0.000107283 0.000066416 0.000148697 8 1 0.000088336 -0.000145200 -0.000028226 9 1 -0.000385304 0.000107621 0.000044872 10 1 0.000088543 -0.000218378 -0.000038617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693243 RMS 0.000232723 Leave Link 716 at Thu Dec 11 18:27:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000415173 RMS 0.000168430 Search for a local minimum. Step number 27 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 Eigenvalues --- 0.00723 0.02228 0.02597 0.04246 0.07115 Eigenvalues --- 0.07984 0.13036 0.14934 0.15995 0.16685 Eigenvalues --- 0.17114 0.17840 0.20967 0.24408 0.35739 Eigenvalues --- 0.35801 0.35925 0.36024 0.36175 0.38344 Eigenvalues --- 0.50974 0.64358 0.87578 1.924481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 61.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262192 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76494 0.00013 0.00000 0.00090 0.00090 2.76584 R2 2.83619 0.00025 0.00000 -0.00035 -0.00035 2.83584 R3 2.05304 0.00022 0.00000 0.00034 0.00034 2.05338 R4 2.81534 -0.00031 0.00000 0.00007 0.00007 2.81542 R5 2.05412 -0.00002 0.00000 -0.00002 -0.00002 2.05410 R6 2.04242 -0.00005 0.00000 -0.00013 -0.00013 2.04228 R7 2.04718 -0.00007 0.00000 -0.00006 -0.00006 2.04712 R8 2.04956 -0.00019 0.00000 -0.00047 -0.00047 2.04909 R9 2.04973 -0.00018 0.00000 -0.00042 -0.00042 2.04931 A1 2.20701 0.00007 0.00000 -0.00019 -0.00019 2.20682 A2 2.05144 0.00006 0.00000 0.00018 0.00018 2.05162 A3 2.02058 -0.00013 0.00000 0.00007 0.00007 2.02065 A4 1.64761 -0.00042 0.00000 -0.00021 -0.00021 1.64740 A5 2.06205 0.00010 0.00000 -0.00032 -0.00032 2.06173 A6 2.05926 0.00034 0.00000 0.00171 0.00171 2.06097 A7 2.08650 -0.00015 0.00000 -0.00074 -0.00074 2.08575 A8 2.08343 0.00010 0.00000 -0.00043 -0.00043 2.08300 A9 2.03499 0.00001 0.00000 -0.00033 -0.00034 2.03465 A10 2.08913 0.00005 0.00000 0.00137 0.00136 2.09050 A11 2.02376 0.00001 0.00000 0.00100 0.00099 2.02475 A12 1.99873 0.00001 0.00000 0.00118 0.00117 1.99990 D1 -1.28014 0.00000 0.00000 -0.00096 -0.00096 -1.28110 D2 2.81970 -0.00017 0.00000 -0.00277 -0.00277 2.81694 D3 1.96397 -0.00007 0.00000 -0.00172 -0.00172 1.96225 D4 -0.21938 -0.00024 0.00000 -0.00352 -0.00352 -0.22290 D5 1.40242 0.00000 0.00000 -0.00439 -0.00439 1.39803 D6 -2.36764 0.00011 0.00000 0.00179 0.00179 -2.36585 D7 -1.84010 0.00009 0.00000 -0.00364 -0.00364 -1.84375 D8 0.67302 0.00019 0.00000 0.00254 0.00254 0.67556 D9 1.23593 -0.00021 0.00000 -0.00532 -0.00532 1.23060 D10 -1.47714 -0.00012 0.00000 -0.00134 -0.00134 -1.47848 D11 -2.86180 -0.00022 0.00000 -0.00506 -0.00506 -2.86686 D12 0.70832 -0.00014 0.00000 -0.00108 -0.00108 0.70724 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000168 0.000300 YES Maximum Displacement 0.008772 0.001800 NO RMS Displacement 0.002622 0.001200 NO Predicted change in Energy=-2.700583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:27:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038481 0.506768 0.534757 2 6 0 0.341955 -0.895129 0.714035 3 6 0 -0.762282 -1.422498 -0.135796 4 6 0 0.150849 1.330187 -0.705449 5 1 0 0.433637 -1.275584 1.728125 6 1 0 -0.732022 -1.266824 -1.204826 7 1 0 -0.548714 1.233189 -1.528233 8 1 0 -1.739532 -1.583377 0.303080 9 1 0 -0.415244 1.040265 1.403165 10 1 0 0.535748 2.333003 -0.556311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463621 0.000000 3 C 2.166932 1.489855 0.000000 4 C 1.500659 2.646411 2.955603 0.000000 5 H 2.196315 1.086982 2.219461 3.576632 0.000000 6 H 2.579297 2.230159 1.080729 2.788065 3.156112 7 H 2.245875 3.217266 3.006188 1.084330 4.226444 8 H 2.704801 2.230505 1.083288 3.616563 2.616897 9 H 1.086601 2.189520 2.924729 2.202446 2.487841 10 H 2.203476 3.474503 3.995686 1.084449 4.272116 6 7 8 9 10 6 H 0.000000 7 H 2.527501 0.000000 8 H 1.840942 3.564380 0.000000 9 H 3.496373 2.940770 3.138060 0.000000 10 H 3.871248 1.824906 4.610150 2.532805 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.9247016 5.9966774 4.9052651 Leave Link 202 at Thu Dec 11 18:27:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8439931381 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:27:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.210D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:27:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:27:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Dec 11 18:27:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:27:57 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 0.000000 UV -0.000002 TOTAL -152.897857 ITN= 1 MaxIt= 64 E= -152.8978535981 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8978387500 DE= 1.48D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8978293134 DE= 9.44D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8978238811 DE= 5.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8978207961 DE= 3.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8978190483 DE= 1.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8978180570 DE= 9.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8978174937 DE= 5.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8978171728 DE= 3.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8978169897 DE= 1.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8978168852 DE= 1.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8978168254 DE= 5.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8978167912 DE= 3.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8978167716 DE= 1.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8978167605 DE= 1.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8978167541 DE= 6.36D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8981528053 ( 1) 0.5812481 ( 5)-0.4431719 ( 6) 0.3565721 ( 2)-0.2780851 ( 14)-0.2657336 ( 11)-0.2087295 ( 17)-0.1780629 ( 10)-0.1569501 ( 9)-0.1549620 ( 3)-0.1474744 ( 20) 0.1297821 ( 19) 0.0857008 ( 4) 0.0800558 ( 16)-0.0645198 ( 8) 0.0591025 ( 18) 0.0463966 ( 7) 0.0460881 ( 15)-0.0385746 ( 12)-0.0232519 ( 13)-0.0207852 ( ( 2) EIGENVALUE -152.8978167505 ( 2) 0.6798427 ( 7) 0.4520212 ( 4) 0.2576275 ( 1) 0.2357349 ( 13)-0.2317477 ( 19)-0.2100666 ( 10)-0.1756463 ( 18) 0.1513762 ( 11)-0.1109481 ( 6)-0.1092922 ( 8)-0.0902710 ( 12)-0.0858799 ( 9)-0.0732307 ( 15) 0.0730945 ( 14) 0.0720937 ( 20) 0.0532889 ( 3)-0.0312691 ( 16)-0.0158047 ( 5)-0.0140229 ( 17)-0.0010655 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.162928D+01 2 0.186095D+00 0.940704D+00 3 -0.103941D-02 0.332103D+00 0.944796D+00 4 0.251465D+00 0.511152D+00 -0.147987D+00 0.485225D+00 Density Matrix for State 1 1 2 3 4 1 0.159452D+01 2 -0.186095D+00 0.128843D+01 3 0.103936D-02 -0.332103D+00 0.566854D+00 4 -0.251465D+00 -0.511152D+00 0.147987D+00 0.550191D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.161190D+01 2 -0.572251D-07 0.111457D+01 3 -0.257850D-07 -0.368006D-07 0.755825D+00 4 -0.106527D-07 -0.201283D-07 -0.148578D-07 0.517708D+00 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 Thu Dec 11 18:27:58 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:27:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:27:59 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0003361 Derivative Coupling 0.0187404603 -0.0041801206 0.0300525024 -0.0287345247 0.0430047702 -0.0063573019 0.0011739897 -0.0455572399 -0.0274157741 -0.0071893423 -0.0035342953 -0.0040147763 -0.0012699024 0.0013390600 0.0014258524 -0.0005550794 -0.0006315777 0.0013920691 -0.0003366427 0.0002254602 -0.0004700831 0.0024929234 0.0032351610 0.0017493687 0.0136473031 0.0070687379 0.0037254760 0.0020308150 -0.0009699557 -0.0000873332 Unscaled Gradient Difference 0.0318848082 0.1176682401 -0.0537553160 -0.0622689242 -0.0574385352 -0.0288768993 0.0163245826 -0.0199827516 0.0288801288 -0.0076238840 -0.0210301461 0.0527037503 -0.0017108649 -0.0009183578 0.0002127411 -0.0020950609 0.0147182996 0.0013400017 0.0198916861 -0.0155484977 -0.0121143037 0.0052391394 -0.0259272435 -0.0004965796 0.0194075241 -0.0004937244 0.0072583659 -0.0190490063 0.0089527167 0.0048481107 Gradient of iOther State -0.0370412073 -0.0970975185 0.0298558582 0.0679497956 0.0264914098 0.0278370677 -0.0145613208 0.0403339368 -0.0104689064 0.0101406953 0.0194778990 -0.0422524706 0.0020109880 -0.0000499711 -0.0009357841 0.0020800875 -0.0122702928 -0.0018732465 -0.0166261276 0.0129646281 0.0104136327 -0.0057462273 0.0204222887 -0.0004653525 -0.0232425559 -0.0032566128 -0.0080372459 0.0150358725 -0.0070157673 -0.0040735527 Gradient of iVec State. -0.0051563991 0.0205707216 -0.0238994578 0.0056808714 -0.0309471254 -0.0010398315 0.0017632618 0.0203511852 0.0184112224 0.0025168113 -0.0015522471 0.0104512797 0.0003001231 -0.0009683289 -0.0007230430 -0.0000149733 0.0024480068 -0.0005332447 0.0032655585 -0.0025838696 -0.0017006710 -0.0005070880 -0.0055049547 -0.0009619321 -0.0038350319 -0.0037503372 -0.0007788799 -0.0040131339 0.0019369494 0.0007745579 The angle between DerCp and UGrDif has cos=-0.116 and it is: 1.687 rad or : 96.67 degrees. The length**2 of DerCp is:0.0072 and GrDif is:0.0331 But the length of DerCp is:0.0847 and GrDif is:0.1821 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0847) and UGrDif(L=0.1821) is 96.67 degs Angle of Force (L=0.0547) and UGrDif(L=0.1821) is 52.73 degs Angle of Force (L=0.0547) and DerCp (L=0.0847) is 149.39 degs Angle of UGrDif(L=0.1821) and DerCp (L=0.0847) is 96.67 degs Angle of UGrDif(L=0.1821) and Force (L=0.0009) is 90.00 degs Angle of Dercpl(L=0.0847) and Force (L=0.0009) is 90.00 degs Projected Gradient of iVec State. -0.0003708574 0.0002805099 -0.0000672287 0.0004045378 0.0001548340 0.0001190752 -0.0001440941 -0.0001445956 -0.0002244984 -0.0000289244 -0.0001413555 0.0002546069 -0.0000934404 -0.0001339390 -0.0000179905 0.0000205442 -0.0001462106 -0.0000193319 0.0000269830 -0.0000719085 -0.0000776759 -0.0000241979 0.0001632928 0.0000198011 0.0002371535 -0.0000164672 0.0000307424 -0.0000277043 0.0000558397 -0.0000175001 Projected Ivec Gradient: RMS= 0.00016 MAX= 0.00040 SCoeff= 3.691608646964837E-003 Scaled Projected Gradient of iVec State. -0.0002531511 0.0007148950 -0.0002656723 0.0001746653 -0.0000572066 0.0000124730 -0.0000838301 -0.0002183641 -0.0001178843 -0.0000570688 -0.0002189905 0.0004491685 -0.0000997562 -0.0001373293 -0.0000172052 0.0000128100 -0.0000918764 -0.0000143851 0.0001004153 -0.0001293075 -0.0001223972 -0.0000048571 0.0000675796 0.0000179679 0.0003087985 -0.0000182899 0.0000575374 -0.0000980258 0.0000888896 0.0000003972 Leave Link 1003 at Thu Dec 11 18:28:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253151 -0.000714895 0.000265672 2 6 -0.000174665 0.000057207 -0.000012473 3 6 0.000083830 0.000218364 0.000117884 4 6 0.000057069 0.000218991 -0.000449169 5 1 0.000099756 0.000137329 0.000017205 6 1 -0.000012810 0.000091876 0.000014385 7 1 -0.000100415 0.000129307 0.000122397 8 1 0.000004857 -0.000067580 -0.000017968 9 1 -0.000308798 0.000018290 -0.000057537 10 1 0.000098026 -0.000088890 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714895 RMS 0.000200198 Leave Link 716 at Thu Dec 11 18:28:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000419605 RMS 0.000148797 Search for a local minimum. Step number 28 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 Eigenvalues --- 0.00640 0.02502 0.02623 0.04292 0.06918 Eigenvalues --- 0.07528 0.12326 0.14829 0.16002 0.16719 Eigenvalues --- 0.16996 0.17874 0.21028 0.24382 0.35738 Eigenvalues --- 0.35841 0.35929 0.36002 0.36174 0.37646 Eigenvalues --- 0.50285 0.62204 0.86374 1.964531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 71.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083126 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76584 -0.00040 0.00000 -0.00034 -0.00034 2.76551 R2 2.83584 0.00042 0.00000 0.00043 0.00043 2.83627 R3 2.05338 0.00007 0.00000 0.00020 0.00020 2.05358 R4 2.81542 -0.00021 0.00000 -0.00008 -0.00008 2.81534 R5 2.05410 -0.00002 0.00000 -0.00006 -0.00006 2.05404 R6 2.04228 0.00000 0.00000 -0.00008 -0.00008 2.04220 R7 2.04712 0.00000 0.00000 -0.00005 -0.00005 2.04706 R8 2.04909 -0.00004 0.00000 -0.00008 -0.00008 2.04900 R9 2.04931 -0.00005 0.00000 -0.00009 -0.00009 2.04922 A1 2.20682 0.00010 0.00000 0.00023 0.00023 2.20705 A2 2.05162 0.00002 0.00000 0.00038 0.00038 2.05199 A3 2.02065 -0.00011 0.00000 -0.00067 -0.00067 2.01998 A4 1.64740 -0.00035 0.00000 -0.00066 -0.00066 1.64674 A5 2.06173 0.00007 0.00000 -0.00033 -0.00033 2.06140 A6 2.06097 0.00020 0.00000 0.00111 0.00111 2.06208 A7 2.08575 -0.00008 0.00000 -0.00013 -0.00013 2.08562 A8 2.08300 0.00007 0.00000 0.00034 0.00034 2.08334 A9 2.03465 0.00000 0.00000 0.00017 0.00017 2.03482 A10 2.09050 -0.00004 0.00000 -0.00015 -0.00015 2.09035 A11 2.02475 -0.00002 0.00000 -0.00012 -0.00012 2.02463 A12 1.99990 0.00002 0.00000 -0.00005 -0.00005 1.99985 D1 -1.28110 -0.00001 0.00000 0.00046 0.00046 -1.28064 D2 2.81694 -0.00004 0.00000 -0.00028 -0.00028 2.81666 D3 1.96225 -0.00008 0.00000 0.00135 0.00135 1.96360 D4 -0.22290 -0.00011 0.00000 0.00062 0.00062 -0.22228 D5 1.39803 0.00014 0.00000 0.00069 0.00069 1.39872 D6 -2.36585 0.00007 0.00000 0.00014 0.00014 -2.36571 D7 -1.84375 0.00022 0.00000 -0.00014 -0.00014 -1.84388 D8 0.67556 0.00015 0.00000 -0.00069 -0.00069 0.67487 D9 1.23060 -0.00004 0.00000 -0.00092 -0.00092 1.22969 D10 -1.47848 -0.00002 0.00000 -0.00193 -0.00193 -1.48041 D11 -2.86686 -0.00011 0.00000 -0.00127 -0.00127 -2.86813 D12 0.70724 -0.00009 0.00000 -0.00228 -0.00228 0.70496 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.002902 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-5.806559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:28:00 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038538 0.506280 0.534785 2 6 0 0.341788 -0.895412 0.714436 3 6 0 -0.762314 -1.422002 -0.135983 4 6 0 0.150762 1.329747 -0.705671 5 1 0 0.433580 -1.275190 1.728737 6 1 0 -0.731811 -1.265288 -1.204811 7 1 0 -0.549241 1.233038 -1.528058 8 1 0 -1.739464 -1.584304 0.302522 9 1 0 -0.414592 1.040660 1.403088 10 1 0 0.535746 2.332471 -0.556498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463442 0.000000 3 C 2.166114 1.489816 0.000000 4 C 1.500888 2.646607 2.954720 0.000000 5 H 2.195917 1.086951 2.220112 3.576594 0.000000 6 H 2.577843 2.230007 1.080686 2.786087 3.156571 7 H 2.245955 3.217610 3.005413 1.084286 4.226565 8 H 2.705113 2.230662 1.083260 3.616781 2.617587 9 H 1.086706 2.189686 2.924782 2.202286 2.487690 10 H 2.203559 3.474496 3.994729 1.084399 4.271762 6 7 8 9 10 6 H 0.000000 7 H 2.525758 0.000000 8 H 1.840975 3.564417 0.000000 9 H 3.495591 2.940537 3.139580 0.000000 10 H 3.869222 1.824796 4.610382 2.532172 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.9217325 5.9992149 4.9063050 Leave Link 202 at Thu Dec 11 18:28:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8505286157 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:28:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.210D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:28:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:28:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Dec 11 18:28:01 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:28:02 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 0.000000 UV 0.000000 TOTAL -152.897815 ITN= 1 MaxIt= 64 E= -152.8978146546 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8978118712 DE= 2.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8978099287 DE= 1.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8978088100 DE= 1.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8978081748 DE= 6.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8978078196 DE= 3.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8978076225 DE= 1.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8978075137 DE= 1.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8978074536 DE= 6.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8978074204 DE= 3.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8978074021 DE= 1.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8978073919 DE= 1.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8978073862 DE= 5.68D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8981093346 ( 1) 0.6000445 ( 5)-0.4429391 ( 6) 0.3452793 ( 14)-0.2582243 ( 11)-0.2180920 ( 2)-0.2168444 ( 17)-0.1773278 ( 10)-0.1717150 ( 9)-0.1608875 ( 3)-0.1491976 ( 20) 0.1338144 ( 4) 0.1022743 ( 7) 0.0854083 ( 19) 0.0667356 ( 16)-0.0654590 ( 18) 0.0594448 ( 8) 0.0510963 ( 13)-0.0409034 ( 15)-0.0321119 ( 12)-0.0307280 ( ( 2) EIGENVALUE -152.8978073830 ( 2) 0.7021881 ( 7) 0.4459290 ( 4) 0.2490883 ( 13)-0.2286189 ( 19)-0.2167128 ( 1) 0.1836335 ( 10)-0.1616847 ( 18) 0.1464056 ( 6)-0.1402684 ( 14) 0.0952650 ( 8)-0.0950908 ( 11)-0.0920413 ( 12)-0.0833964 ( 15) 0.0761301 ( 9)-0.0591149 ( 20) 0.0415727 ( 5) 0.0248894 ( 3)-0.0182826 ( 17) 0.0145434 ( 16)-0.0100992 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.163030D+01 2 0.187645D+00 0.924054D+00 3 0.717438D-01 0.290882D+00 0.970208D+00 4 0.234495D+00 0.535069D+00 -0.702422D-01 0.475438D+00 Density Matrix for State 1 1 2 3 4 1 0.159474D+01 2 -0.187644D+00 0.130538D+01 3 -0.717439D-01 -0.290882D+00 0.540357D+00 4 -0.234495D+00 -0.535069D+00 0.702423D-01 0.559525D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.161252D+01 2 0.125762D-06 0.111472D+01 3 -0.979755D-08 0.230848D-07 0.755282D+00 4 -0.440116D-07 -0.117812D-07 0.540888D-07 0.517481D+00 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 Thu Dec 11 18:28:03 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:28:03 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:28:04 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0003020 Derivative Coupling 0.0213207687 0.0062617940 0.0249572284 -0.0338150117 0.0373575366 -0.0087989452 0.0025688062 -0.0467281273 -0.0245265988 -0.0077644749 -0.0053248892 0.0006557599 -0.0013893230 0.0012374490 0.0014228297 -0.0007369167 0.0006873065 0.0014953854 0.0014112848 -0.0011394213 -0.0015260114 0.0029199553 0.0009029019 0.0016816084 0.0151520012 0.0069188023 0.0042981413 0.0003329101 -0.0001733526 0.0003406024 Unscaled Gradient Difference 0.0248418090 0.1174741182 -0.0634813468 -0.0513707179 -0.0717394899 -0.0262679433 0.0157757401 -0.0037087807 0.0382104906 -0.0049698344 -0.0194531454 0.0532616223 -0.0012395415 -0.0013885076 -0.0002890165 -0.0018823123 0.0147398937 0.0008356871 0.0196706997 -0.0153732324 -0.0117595443 0.0042938217 -0.0267058723 -0.0011457550 0.0143272212 -0.0029928116 0.0058364795 -0.0194468855 0.0091478280 0.0047993265 Gradient of iOther State -0.0335021617 -0.0973498904 0.0347861762 0.0624459618 0.0336073179 0.0265887515 -0.0142994765 0.0322575246 -0.0152514308 0.0088166444 0.0188211870 -0.0426517894 0.0018349789 0.0002935564 -0.0006644386 0.0019725915 -0.0122631462 -0.0016037225 -0.0164856034 0.0128758157 0.0102720451 -0.0052644237 0.0208172972 -0.0001374218 -0.0207265010 -0.0019058104 -0.0072796130 0.0152079897 -0.0071538519 -0.0040585568 Gradient of iVec State. -0.0086603527 0.0201242278 -0.0286951706 0.0110752438 -0.0381321720 0.0003208082 0.0014762636 0.0285487439 0.0229590598 0.0038468100 -0.0006319584 0.0106098329 0.0005954374 -0.0010949511 -0.0009534551 0.0000902792 0.0024767475 -0.0007680355 0.0031850963 -0.0024974167 -0.0014874991 -0.0009706020 -0.0058885752 -0.0012831768 -0.0063992798 -0.0048986219 -0.0014431336 -0.0042388959 0.0019939762 0.0007407696 The angle between DerCp and UGrDif has cos=-0.084 and it is: 1.655 rad or : 94.83 degrees. The length**2 of DerCp is:0.0069 and GrDif is:0.0343 But the length of DerCp is:0.0833 and GrDif is:0.1853 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0833) and UGrDif(L=0.1853) is 94.83 degs Angle of Force (L=0.0671) and UGrDif(L=0.1853) is 51.11 degs Angle of Force (L=0.0671) and DerCp (L=0.0833) is 145.94 degs Angle of UGrDif(L=0.1853) and DerCp (L=0.0833) is 94.83 degs Angle of UGrDif(L=0.1853) and Force (L=0.0007) is 90.00 degs Angle of Dercpl(L=0.0833) and Force (L=0.0007) is 90.00 degs Projected Gradient of iVec State. -0.0002954510 0.0001464603 -0.0000564503 0.0002459979 -0.0000049057 0.0001298224 -0.0001187169 -0.0001153055 -0.0002628903 -0.0000296130 -0.0000233673 0.0001775538 -0.0000268612 -0.0000331464 0.0000011838 0.0000096056 -0.0000918740 0.0000032710 0.0000682682 -0.0000844785 -0.0000537708 -0.0000065562 0.0001177276 0.0000088338 0.0002228521 0.0000667344 0.0000744786 -0.0000695255 0.0000221551 -0.0000220320 Projected Ivec Gradient: RMS= 0.00012 MAX= 0.00030 SCoeff= 3.258964956399352E-003 Scaled Projected Gradient of iVec State. -0.0002144924 0.0005293044 -0.0002633338 0.0000785825 -0.0002387022 0.0000442161 -0.0000673043 -0.0001273923 -0.0001383637 -0.0000458095 -0.0000867644 0.0003511316 -0.0000309008 -0.0000376715 0.0000002419 0.0000034712 -0.0000438372 0.0000059945 0.0001323744 -0.0001345793 -0.0000920948 0.0000074372 0.0000306941 0.0000050999 0.0002695440 0.0000569809 0.0000934994 -0.0001329022 0.0000519675 -0.0000063912 Leave Link 1003 at Thu Dec 11 18:28:05 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214492 -0.000529304 0.000263334 2 6 -0.000078582 0.000238702 -0.000044216 3 6 0.000067304 0.000127392 0.000138364 4 6 0.000045809 0.000086764 -0.000351132 5 1 0.000030901 0.000037671 -0.000000242 6 1 -0.000003471 0.000043837 -0.000005994 7 1 -0.000132374 0.000134579 0.000092095 8 1 -0.000007437 -0.000030694 -0.000005100 9 1 -0.000269544 -0.000056981 -0.000093499 10 1 0.000132902 -0.000051968 0.000006391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529304 RMS 0.000162068 Leave Link 716 at Thu Dec 11 18:28:05 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000385761 RMS 0.000117744 Search for a local minimum. Step number 29 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- 0.00666 0.02303 0.02894 0.04300 0.05715 Eigenvalues --- 0.08360 0.11591 0.13774 0.15926 0.16609 Eigenvalues --- 0.16875 0.17911 0.20300 0.24360 0.35745 Eigenvalues --- 0.35817 0.35924 0.36004 0.36188 0.38857 Eigenvalues --- 0.50068 0.60844 0.87112 1.566401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 75.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101259 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76551 -0.00039 0.00000 -0.00045 -0.00045 2.76505 R2 2.83627 0.00031 0.00000 0.00049 0.00049 2.83675 R3 2.05358 -0.00001 0.00000 0.00011 0.00011 2.05368 R4 2.81534 -0.00017 0.00000 -0.00021 -0.00021 2.81513 R5 2.05404 -0.00001 0.00000 -0.00004 -0.00004 2.05400 R6 2.04220 0.00001 0.00000 -0.00007 -0.00007 2.04213 R7 2.04706 0.00001 0.00000 -0.00007 -0.00007 2.04699 R8 2.04900 0.00000 0.00000 0.00003 0.00003 2.04903 R9 2.04922 0.00000 0.00000 0.00001 0.00001 2.04923 A1 2.20705 0.00007 0.00000 0.00025 0.00025 2.20730 A2 2.05199 -0.00001 0.00000 0.00035 0.00035 2.05234 A3 2.01998 -0.00005 0.00000 -0.00066 -0.00066 2.01932 A4 1.64674 -0.00020 0.00000 -0.00060 -0.00060 1.64614 A5 2.06140 0.00006 0.00000 -0.00035 -0.00035 2.06104 A6 2.06208 0.00006 0.00000 0.00074 0.00074 2.06282 A7 2.08562 -0.00004 0.00000 0.00013 0.00013 2.08575 A8 2.08334 0.00003 0.00000 0.00056 0.00056 2.08390 A9 2.03482 0.00000 0.00000 0.00034 0.00034 2.03516 A10 2.09035 -0.00004 0.00000 -0.00047 -0.00047 2.08988 A11 2.02463 -0.00002 0.00000 -0.00040 -0.00040 2.02422 A12 1.99985 0.00002 0.00000 -0.00039 -0.00039 1.99946 D1 -1.28064 -0.00004 0.00000 0.00074 0.00074 -1.27990 D2 2.81666 0.00000 0.00000 0.00042 0.00042 2.81708 D3 1.96360 -0.00010 0.00000 0.00147 0.00147 1.96507 D4 -0.22228 -0.00006 0.00000 0.00115 0.00115 -0.22114 D5 1.39872 0.00016 0.00000 0.00194 0.00194 1.40066 D6 -2.36571 0.00009 0.00000 -0.00026 -0.00026 -2.36597 D7 -1.84388 0.00022 0.00000 0.00127 0.00127 -1.84261 D8 0.67487 0.00016 0.00000 -0.00093 -0.00093 0.67395 D9 1.22969 -0.00002 0.00000 0.00023 0.00023 1.22992 D10 -1.48041 -0.00001 0.00000 -0.00251 -0.00251 -1.48293 D11 -2.86813 -0.00005 0.00000 -0.00028 -0.00028 -2.86840 D12 0.70496 -0.00004 0.00000 -0.00302 -0.00302 0.70193 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.002546 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-4.528618D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 11 18:28:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038331 0.505878 0.534756 2 6 0 0.341569 -0.895621 0.714875 3 6 0 -0.762345 -1.421300 -0.136156 4 6 0 0.150903 1.329249 -0.706085 5 1 0 0.432909 -1.274781 1.729426 6 1 0 -0.731176 -1.264704 -1.204942 7 1 0 -0.550588 1.233521 -1.527337 8 1 0 -1.739388 -1.585425 0.301813 9 1 0 -0.413529 1.041237 1.402896 10 1 0 0.535891 2.331946 -0.556698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463204 0.000000 3 C 2.165255 1.489703 0.000000 4 C 1.501146 2.646796 2.953703 0.000000 5 H 2.195461 1.086932 2.220472 3.576621 0.000000 6 H 2.577119 2.229955 1.080647 2.784873 3.156852 7 H 2.245907 3.218183 3.004712 1.084301 4.226742 8 H 2.705809 2.230881 1.083221 3.617235 2.617910 9 H 1.086762 2.189741 2.924798 2.202121 2.487372 10 H 2.203526 3.474456 3.993635 1.084404 4.271469 6 7 8 9 10 6 H 0.000000 7 H 2.525406 0.000000 8 H 1.841104 3.564476 0.000000 9 H 3.495581 2.939732 3.141599 0.000000 10 H 3.868018 1.824586 4.610827 2.531272 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.9192103 6.0018701 4.9073114 Leave Link 202 at Thu Dec 11 18:28:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8575716546 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 11 18:28:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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 2.210D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 11 18:28:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 11 18:28:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Dec 11 18:28:06 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 11 18:28:07 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 0.000000 UV 0.000000 TOTAL -152.897805 ITN= 1 MaxIt= 64 E= -152.8978039395 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -152.8978049112 DE=-9.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -152.8978052392 DE=-3.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.8978053756 DE=-1.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.8978054481 DE=-7.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.8978054959 DE=-4.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.8978055304 DE=-3.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8978055555 DE=-2.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8978055734 DE=-1.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8978055857 DE=-1.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8978055940 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 -152.8980230673 ( 1) 0.6186142 ( 5)-0.4366887 ( 6) 0.3243053 ( 14)-0.2438824 ( 11)-0.2285934 ( 10)-0.1910856 ( 17)-0.1739928 ( 9)-0.1671890 ( 3)-0.1495615 ( 7) 0.1407829 ( 20) 0.1378085 ( 4) 0.1328285 ( 2)-0.1258462 ( 18) 0.0774161 ( 13)-0.0692242 ( 16)-0.0659057 ( 12)-0.0410240 ( 8) 0.0388071 ( 19) 0.0386532 ( 15)-0.0223696 ( ( 2) EIGENVALUE -152.8978055994 ( 2) 0.7246540 ( 7) 0.4310336 ( 4) 0.2333810 ( 19)-0.2233855 ( 13)-0.2210563 ( 6)-0.1829687 ( 10)-0.1393926 ( 18) 0.1372758 ( 14) 0.1273574 ( 1) 0.1062685 ( 8)-0.1008257 ( 5) 0.0805473 ( 15) 0.0795666 ( 12)-0.0785812 ( 11)-0.0635338 ( 9)-0.0380634 ( 17) 0.0367521 ( 20) 0.0242538 ( 16)-0.0018317 ( 3) 0.0004811 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.163057D+01 2 0.179633D+00 0.910653D+00 3 0.172224D+00 0.215665D+00 0.994990D+00 4 0.197290D+00 0.540098D+00 0.451006D-01 0.463784D+00 Density Matrix for State 1 1 2 3 4 1 0.159581D+01 2 -0.179632D+00 0.131899D+01 3 -0.172224D+00 -0.215665D+00 0.514296D+00 4 -0.197291D+00 -0.540098D+00 -0.451001D-01 0.570897D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.161319D+01 2 0.618506D-06 0.111482D+01 3 -0.202866D-07 0.160185D-06 0.754643D+00 4 -0.145574D-06 0.372878D-07 0.235324D-06 0.517340D+00 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 Thu Dec 11 18:28:08 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 11 18:28:08 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 11 18:28:09 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= -0.0002175 Derivative Coupling 0.0238499056 0.0208774571 0.0162935085 -0.0392680040 0.0272205759 -0.0118380126 0.0044502932 -0.0458203504 -0.0189914991 -0.0081526863 -0.0075832543 0.0072958849 -0.0014901253 0.0010200454 0.0013405174 -0.0009591656 0.0025285015 0.0015557026 0.0038254830 -0.0030317087 -0.0029564623 0.0033728181 -0.0025022391 0.0014809288 0.0164817389 0.0063171724 0.0048862166 -0.0021102575 0.0009738003 0.0009332153 Unscaled Gradient Difference 0.0132951175 0.1106661716 -0.0739957745 -0.0328059473 -0.0883832968 -0.0210602802 0.0141104497 0.0199480435 0.0495295940 -0.0008573536 -0.0160867067 0.0511242898 -0.0005271758 -0.0019776488 -0.0009851702 -0.0014683440 0.0139600389 0.0000437953 0.0182721952 -0.0142924354 -0.0106245204 0.0026938604 -0.0263495864 -0.0019929047 0.0062420333 -0.0064117018 0.0034856961 -0.0189548354 0.0089271219 0.0044752747 Gradient of iOther State -0.0277232891 -0.0942748961 0.0401323289 0.0531009993 0.0419556001 0.0239876969 -0.0134605682 0.0205080487 -0.0209759545 0.0068174020 0.0171904634 -0.0416907479 0.0015114807 0.0006706315 -0.0002977488 0.0017735373 -0.0118736374 -0.0011975872 -0.0157832012 0.0123465776 0.0097348617 -0.0044613913 0.0206413972 0.0002875852 -0.0166913897 -0.0001198653 -0.0060857941 0.0149164202 -0.0070443196 -0.0038946401 Gradient of iVec State. -0.0144281716 0.0163912755 -0.0338634456 0.0202950520 -0.0464276967 0.0029274167 0.0006498815 0.0404560922 0.0285536394 0.0059600484 0.0011037567 0.0094335419 0.0009843048 -0.0013070174 -0.0012829190 0.0003051934 0.0020864015 -0.0011537919 0.0024889940 -0.0019458577 -0.0008896587 -0.0017675308 -0.0057081893 -0.0017053194 -0.0104493564 -0.0065315671 -0.0026000980 -0.0040384152 0.0018828023 0.0005806346 The angle between DerCp and UGrDif has cos=-0.023 and it is: 1.594 rad or : 91.31 degrees. The length**2 of DerCp is:0.0068 and GrDif is:0.0353 But the length of DerCp is:0.0822 and GrDif is:0.1878 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0822) and UGrDif(L=0.1878) is 91.31 degs Angle of Force (L=0.0838) and UGrDif(L=0.1878) is 48.02 degs Angle of Force (L=0.0838) and DerCp (L=0.0822) is 139.33 degs Angle of UGrDif(L=0.1878) and DerCp (L=0.0822) is 91.31 degs Angle of UGrDif(L=0.1878) and Force (L=0.0005) is 90.00 degs Angle of Dercpl(L=0.0822) and Force (L=0.0005) is 90.00 degs Projected Gradient of iVec State. -0.0002269426 0.0000287033 -0.0000052733 0.0000872392 -0.0001085728 0.0000833757 -0.0000817185 -0.0000543196 -0.0002344305 0.0000334446 0.0000366756 0.0000952324 0.0000087767 0.0000407269 0.0000190141 0.0000055410 -0.0000572762 0.0000119629 0.0000739929 -0.0000867246 -0.0000400253 0.0000041948 0.0000578288 -0.0000040069 0.0002210660 0.0001181689 0.0000878321 -0.0001255942 0.0000247898 -0.0000136812 Projected Ivec Gradient: RMS= 0.00009 MAX= 0.00023 SCoeff= 2.316113734103984E-003 Scaled Projected Gradient of iVec State. -0.0001961496 0.0002850187 -0.0001766559 0.0000112569 -0.0003132786 0.0000345977 -0.0000490371 -0.0000081177 -0.0001197144 0.0000314589 -0.0000005831 0.0002136421 0.0000075557 0.0000361465 0.0000167323 0.0000021402 -0.0000249432 0.0000120644 0.0001163133 -0.0001198275 -0.0000646329 0.0000104341 -0.0000031998 -0.0000086227 0.0002355232 0.0001033186 0.0000959054 -0.0001694958 0.0000454661 -0.0000033159 Leave Link 1003 at Thu Dec 11 18:28:10 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196150 -0.000285019 0.000176656 2 6 -0.000011257 0.000313279 -0.000034598 3 6 0.000049037 0.000008118 0.000119714 4 6 -0.000031459 0.000000583 -0.000213642 5 1 -0.000007556 -0.000036146 -0.000016732 6 1 -0.000002140 0.000024943 -0.000012064 7 1 -0.000116313 0.000119828 0.000064633 8 1 -0.000010434 0.000003200 0.000008623 9 1 -0.000235523 -0.000103319 -0.000095905 10 1 0.000169496 -0.000045466 0.000003316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313279 RMS 0.000123105 Leave Link 716 at Thu Dec 11 18:28:10 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000286622 RMS 0.000088012 Search for a local minimum. Step number 30 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- 0.00692 0.01809 0.02762 0.04196 0.05353 Eigenvalues --- 0.08232 0.11273 0.14649 0.15837 0.16464 Eigenvalues --- 0.16826 0.17989 0.19602 0.24447 0.35778 Eigenvalues --- 0.35831 0.35920 0.36031 0.36220 0.39257 Eigenvalues --- 0.51134 0.61880 0.87219 1.186131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 72.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063889 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76505 -0.00029 0.00000 -0.00003 -0.00003 2.76503 R2 2.83675 0.00016 0.00000 0.00009 0.00009 2.83684 R3 2.05368 -0.00005 0.00000 -0.00002 -0.00002 2.05366 R4 2.81513 -0.00011 0.00000 -0.00026 -0.00026 2.81487 R5 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R6 2.04213 0.00002 0.00000 -0.00003 -0.00003 2.04210 R7 2.04699 0.00001 0.00000 -0.00004 -0.00004 2.04695 R8 2.04903 0.00002 0.00000 0.00007 0.00007 2.04911 R9 2.04923 0.00002 0.00000 0.00007 0.00007 2.04930 A1 2.20730 0.00003 0.00000 0.00006 0.00006 2.20736 A2 2.05234 -0.00004 0.00000 0.00006 0.00006 2.05240 A3 2.01932 0.00001 0.00000 -0.00005 -0.00005 2.01927 A4 1.64614 -0.00006 0.00000 -0.00003 -0.00003 1.64611 A5 2.06104 0.00006 0.00000 -0.00020 -0.00020 2.06085 A6 2.06282 -0.00005 0.00000 0.00004 0.00004 2.06286 A7 2.08575 -0.00001 0.00000 0.00020 0.00020 2.08596 A8 2.08390 0.00000 0.00000 0.00037 0.00037 2.08427 A9 2.03516 0.00001 0.00000 0.00028 0.00028 2.03544 A10 2.08988 -0.00001 0.00000 -0.00033 -0.00033 2.08955 A11 2.02422 -0.00002 0.00000 -0.00032 -0.00032 2.02391 A12 1.99946 0.00002 0.00000 -0.00034 -0.00034 1.99912 D1 -1.27990 -0.00005 0.00000 0.00056 0.00056 -1.27934 D2 2.81708 0.00002 0.00000 0.00062 0.00062 2.81770 D3 1.96507 -0.00010 0.00000 -0.00027 -0.00027 1.96480 D4 -0.22114 -0.00003 0.00000 -0.00021 -0.00021 -0.22134 D5 1.40066 0.00014 0.00000 0.00126 0.00126 1.40192 D6 -2.36597 0.00013 0.00000 -0.00047 -0.00047 -2.36644 D7 -1.84261 0.00019 0.00000 0.00209 0.00209 -1.84052 D8 0.67395 0.00018 0.00000 0.00035 0.00035 0.67430 D9 1.22992 -0.00003 0.00000 0.00059 0.00059 1.23051 D10 -1.48293 0.00000 0.00000 -0.00169 -0.00169 -1.48462 D11 -2.86840 -0.00001 0.00000 0.00034 0.00034 -2.86806 D12 0.70193 0.00001 0.00000 -0.00193 -0.00193 0.70000 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.001733 0.001800 YES RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-2.959902D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4632 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.5011 -DE/DX = 0.0002 ! ! R3 R(1,9) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4897 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0806 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0843 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,4) 126.469 -DE/DX = 0.0 ! ! A2 A(2,1,9) 117.5904 -DE/DX = 0.0 ! ! A3 A(4,1,9) 115.6984 -DE/DX = 0.0 ! ! A4 A(1,2,3) 94.3169 -DE/DX = -0.0001 ! ! A5 A(1,2,5) 118.0891 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 118.1909 -DE/DX = 0.0 ! ! A7 A(2,3,6) 119.5048 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.3985 -DE/DX = 0.0 ! ! A9 A(6,3,8) 116.6061 -DE/DX = 0.0 ! ! A10 A(1,4,7) 119.7414 -DE/DX = 0.0 ! ! A11 A(1,4,10) 115.9795 -DE/DX = 0.0 ! ! A12 A(7,4,10) 114.5606 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -73.333 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 161.4066 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 112.5902 -DE/DX = -0.0001 ! ! D4 D(9,1,2,5) -12.6701 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 80.252 -DE/DX = 0.0001 ! ! D6 D(2,1,4,10) -135.5601 -DE/DX = 0.0001 ! ! D7 D(9,1,4,7) -105.5736 -DE/DX = 0.0002 ! ! D8 D(9,1,4,10) 38.6143 -DE/DX = 0.0002 ! ! D9 D(1,2,3,6) 70.4694 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -84.9655 -DE/DX = 0.0 ! ! D11 D(5,2,3,6) -164.3473 -DE/DX = 0.0 ! ! D12 D(5,2,3,8) 40.2178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 6 0.453 Angstoms. Leave Link 103 at Thu Dec 11 18:28:10 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038331 0.505878 0.534756 2 6 0 0.341569 -0.895621 0.714875 3 6 0 -0.762345 -1.421300 -0.136156 4 6 0 0.150903 1.329249 -0.706085 5 1 0 0.432909 -1.274781 1.729426 6 1 0 -0.731176 -1.264704 -1.204942 7 1 0 -0.550588 1.233521 -1.527337 8 1 0 -1.739388 -1.585425 0.301813 9 1 0 -0.413529 1.041237 1.402896 10 1 0 0.535891 2.331946 -0.556698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463204 0.000000 3 C 2.165255 1.489703 0.000000 4 C 1.501146 2.646796 2.953703 0.000000 5 H 2.195461 1.086932 2.220472 3.576621 0.000000 6 H 2.577119 2.229955 1.080647 2.784873 3.156852 7 H 2.245907 3.218183 3.004712 1.084301 4.226742 8 H 2.705809 2.230881 1.083221 3.617235 2.617910 9 H 1.086762 2.189741 2.924798 2.202121 2.487372 10 H 2.203526 3.474456 3.993635 1.084404 4.271469 6 7 8 9 10 6 H 0.000000 7 H 2.525406 0.000000 8 H 1.841104 3.564476 0.000000 9 H 3.495581 2.939732 3.141599 0.000000 10 H 3.868018 1.824586 4.610827 2.531272 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.9192103 6.0018701 4.9073114 Leave Link 202 at Thu Dec 11 18:28:10 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha 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 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S -0.00244 0.99208 -0.01215 0.01840 -0.14421 2 2S -0.00645 0.03471 0.00051 -0.00513 0.38552 3 2PX -0.00139 0.00033 -0.00067 -0.00050 0.01806 4 2PY 0.00423 -0.00002 -0.00069 -0.00249 -0.06164 5 2PZ -0.00103 0.00026 -0.00063 0.00344 -0.01113 6 2 C 1S 0.99237 0.00319 -0.00365 0.00162 -0.14855 7 2S 0.03463 -0.00563 0.00556 -0.00004 0.39998 8 2PX -0.00460 0.00080 -0.00290 -0.00001 -0.10207 9 2PY 0.00152 -0.00415 -0.00162 -0.00006 0.06277 10 2PZ 0.00112 0.00024 -0.00236 -0.00002 -0.02024 11 3 C 1S -0.00272 -0.01170 -0.99229 -0.00106 -0.11052 12 2S -0.00619 -0.00128 -0.03456 0.00001 0.29481 13 2PX -0.00325 0.00010 0.00057 -0.00008 0.04614 14 2PY -0.00119 -0.00132 -0.00203 -0.00002 0.05103 15 2PZ -0.00282 -0.00009 -0.00003 -0.00001 0.04028 16 4 C 1S -0.00152 -0.01748 -0.00085 0.99229 -0.07491 17 2S -0.00007 -0.00634 -0.00012 0.03412 0.20466 18 2PX -0.00001 0.00054 0.00000 -0.00212 -0.02208 19 2PY -0.00003 0.00230 -0.00003 0.00140 -0.02895 20 2PZ -0.00001 -0.00353 -0.00004 0.00106 0.05231 21 5 H 1S -0.00685 0.00003 -0.00003 -0.00004 0.09249 22 6 H 1S -0.00002 0.00011 0.00692 -0.00016 0.07403 23 7 H 1S 0.00000 0.00009 0.00004 -0.00691 0.05037 24 8 H 1S -0.00002 0.00010 0.00696 -0.00002 0.06823 25 9 H 1S 0.00004 -0.00693 0.00011 -0.00018 0.08761 26 10 H 1S 0.00003 0.00010 0.00005 -0.00693 0.04411 6 7 8 9 10 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.08565 0.08948 -0.11239 0.01203 -0.01077 2 2S -0.25157 -0.27150 0.36315 -0.04349 0.03837 3 2PX -0.00339 -0.02840 -0.03409 0.05241 0.10676 4 2PY -0.13654 0.08222 0.12579 0.00645 -0.20927 5 2PZ 0.07613 -0.13330 0.08278 -0.06736 -0.23030 6 2 C 1S -0.07546 0.07930 0.10794 -0.01628 -0.01934 7 2S 0.21245 -0.23861 -0.34291 0.05563 0.06233 8 2PX -0.07931 -0.03206 0.02340 -0.05235 -0.04628 9 2PY -0.06549 -0.12222 0.13181 -0.02627 0.15722 10 2PZ -0.00630 -0.11528 -0.14953 -0.10564 -0.25909 11 3 C 1S -0.11411 -0.14478 -0.04323 -0.01237 0.02056 12 2S 0.32590 0.44016 0.13880 0.04161 -0.06755 13 2PX 0.01370 -0.08884 -0.12037 0.17116 0.25879 14 2PY 0.02815 0.00361 -0.01034 0.05505 0.10449 15 2PZ 0.03121 -0.07603 -0.12698 -0.06444 -0.14044 16 4 C 1S 0.16960 -0.09019 0.07054 -0.00193 0.00093 17 2S -0.48429 0.26967 -0.22324 0.00628 0.00012 18 2PX 0.04907 -0.04306 0.03493 0.29908 -0.07713 19 2PY -0.02256 0.06059 -0.12997 0.28547 -0.19565 20 2PZ -0.05381 -0.05940 0.15732 0.29817 -0.03252 21 5 H 1S 0.07672 -0.12712 -0.27563 -0.05143 -0.21283 22 6 H 1S 0.09116 0.20797 0.13409 0.07389 0.10558 23 7 H 1S -0.15218 0.14262 -0.17866 -0.41434 0.08170 24 8 H 1S 0.10356 0.19155 0.10294 -0.15769 -0.28907 25 9 H 1S -0.08210 -0.13265 0.25352 -0.08941 -0.25097 26 10 H 1S -0.16309 0.11906 -0.15448 0.38947 -0.17513 11 12 13 14 15 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S -0.01055 -0.01529 -0.01583 0.01306 -0.01328 2 2S 0.04692 0.05474 0.06466 -0.05289 0.06190 3 2PX 0.04600 0.07796 0.20414 0.50701 -0.18424 4 2PY 0.22680 -0.06619 -0.33332 0.17228 -0.04130 5 2PZ -0.37988 -0.21411 -0.01594 0.17114 -0.10601 6 2 C 1S 0.00226 0.00252 -0.00323 -0.05028 -0.05290 7 2S -0.00870 -0.00384 0.00773 0.22513 0.24128 8 2PX 0.12623 -0.10386 0.19012 0.37646 0.36178 9 2PY -0.17939 0.05190 0.43006 -0.07543 0.02882 10 2PZ 0.24263 -0.18189 0.18281 -0.22386 -0.17728 11 3 C 1S 0.00763 0.00013 0.03021 -0.02610 0.00771 12 2S -0.02645 0.00244 -0.11977 0.11102 -0.02804 13 2PX -0.08586 -0.12783 -0.36756 0.12925 -0.01577 14 2PY -0.03499 -0.04088 -0.03141 -0.45237 -0.19001 15 2PZ -0.11236 0.44766 -0.19960 0.01025 -0.04763 16 4 C 1S -0.02286 -0.01181 -0.00172 -0.01234 0.05829 17 2S 0.08647 0.04213 0.00654 0.04840 -0.26650 18 2PX -0.01339 0.03827 0.08029 0.14681 -0.65277 19 2PY -0.29751 -0.07985 0.08937 -0.08918 0.37432 20 2PZ 0.32591 0.13181 -0.03397 -0.10257 0.29632 21 5 H 1S 0.31195 -0.19741 0.04309 -0.11706 -0.06834 22 6 H 1S 0.10258 -0.42783 0.11153 -0.05304 -0.04853 23 7 H 1S -0.16540 -0.09763 -0.02885 0.07674 0.03619 24 8 H 1S 0.01605 0.28917 0.19206 0.06220 0.05762 25 9 H 1S -0.19141 -0.18930 -0.23045 0.09424 -0.07860 26 10 H 1S -0.18616 -0.02098 0.11941 -0.07780 0.08913 16 17 18 19 20 V V V V V EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.03841 0.01338 0.06736 -0.09971 -0.11580 2 2S -0.16160 -0.07512 -0.44467 0.57143 0.69064 3 2PX 0.08868 0.74698 0.00225 0.24373 0.01661 4 2PY 0.19497 0.24431 -0.12134 -0.13224 -0.03005 5 2PZ 0.05034 0.16456 -0.22543 -0.46433 0.07677 6 2 C 1S -0.05586 0.03189 -0.07168 0.12769 -0.06218 7 2S 0.25627 -0.15537 0.44026 -0.78391 0.37883 8 2PX 0.42951 -0.41690 -0.37812 -0.02333 -0.25169 9 2PY -0.18423 0.07217 -0.05404 -0.14808 -0.64818 10 2PZ -0.26613 0.15931 -0.33289 -0.42107 0.02423 11 3 C 1S 0.02920 -0.02121 -0.00188 -0.00706 0.16081 12 2S -0.13697 0.07735 0.02785 0.05019 -0.97474 13 2PX -0.22911 0.04344 -0.62817 0.11968 -0.19714 14 2PY 0.79791 0.27023 -0.18950 0.01412 -0.15474 15 2PZ 0.04170 0.07268 -0.37923 -0.17219 0.13044 16 4 C 1S 0.00401 0.02428 0.00234 0.14540 0.08490 17 2S -0.01564 -0.12371 -0.02687 -0.87688 -0.51337 18 2PX 0.06796 -0.39051 0.45041 0.05285 0.17003 19 2PY -0.01094 0.17118 0.37740 0.03357 0.03847 20 2PZ -0.05659 0.21797 0.52192 -0.28422 0.02160 21 5 H 1S -0.02341 0.02734 0.08110 0.77826 -0.42332 22 6 H 1S -0.00717 0.05372 -0.29954 -0.24487 0.67232 23 7 H 1S 0.02049 0.14421 0.65606 0.29688 0.36737 24 8 H 1S 0.11378 -0.05001 -0.38409 0.15886 0.25988 25 9 H 1S 0.11989 -0.05965 0.40792 0.19442 -0.40174 26 10 H 1S -0.01724 -0.05240 -0.50637 0.46263 0.17327 21 22 23 24 25 V V V V V EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.04066 0.00229 -0.14110 -0.06430 -0.01142 2 2S -0.25498 -0.00054 0.88961 0.40296 0.09160 3 2PX -0.30631 -0.07612 -0.13778 -0.06557 -0.00544 4 2PY 0.36682 -0.15446 0.30917 0.11528 -0.71754 5 2PZ 0.05089 0.58445 0.14212 0.19531 0.66581 6 2 C 1S 0.00975 -0.02082 0.03965 0.02647 0.13733 7 2S -0.06276 0.13516 -0.20723 -0.17637 -0.89217 8 2PX 0.18593 -0.13195 0.30500 -0.16544 0.31316 9 2PY 0.61211 -0.28735 -0.10681 -0.03979 -0.27878 10 2PZ 0.09010 0.04691 0.28924 -0.33723 -0.35915 11 3 C 1S 0.01755 -0.01716 -0.14282 0.06833 -0.02132 12 2S -0.13696 0.12111 0.89846 -0.43695 0.13483 13 2PX 0.61853 0.16859 -0.20280 0.30510 -0.08303 14 2PY 0.09546 0.12393 0.10079 0.03301 0.01732 15 2PZ 0.22566 -0.84861 0.05354 -0.35613 0.50152 16 4 C 1S 0.07103 0.00402 0.05311 -0.10230 -0.06954 17 2S -0.45869 -0.04442 -0.31028 0.66596 0.44412 18 2PX 0.47280 -0.07585 0.25802 0.07968 0.00736 19 2PY 0.02036 -0.53412 0.32069 0.62878 -0.14122 20 2PZ 0.48735 0.36021 -0.17388 -0.20806 0.57422 21 5 H 1S 0.12511 -0.16302 -0.17490 0.37643 0.52134 22 6 H 1S 0.19510 -0.80315 -0.39937 -0.10016 0.33446 23 7 H 1S 0.80637 0.18802 0.25217 -0.33821 0.14025 24 8 H 1S 0.47572 0.39600 -0.63401 0.60201 -0.29153 25 9 H 1S -0.17973 -0.35040 -0.74056 -0.40702 -0.18552 26 10 H 1S -0.03399 0.41618 -0.18781 -0.84117 -0.14218 26 V EIGENVALUES -- 0.00000 1 1 C 1S 0.01691 2 2S -0.12021 3 2PX -0.24551 4 2PY 0.70797 5 2PZ 0.40114 6 2 C 1S -0.05579 7 2S 0.35929 8 2PX -0.35348 9 2PY 0.48139 10 2PZ -0.73580 11 3 C 1S 0.02852 12 2S -0.19952 13 2PX -0.49742 14 2PY -0.21812 15 2PZ 0.06026 16 4 C 1S 0.01352 17 2S -0.08876 18 2PX -0.14058 19 2PY -0.37623 20 2PZ -0.16279 21 5 H 1S 0.53740 22 6 H 1S 0.16491 23 7 H 1S -0.16217 24 8 H 1S -0.31540 25 9 H 1S -0.53312 26 10 H 1S 0.35981 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07058 2 2S -0.23042 0.89723 3 2PX 0.00667 -0.03945 0.84013 4 2PY 0.00614 -0.03384 0.07612 0.63486 5 2PZ 0.00014 -0.01880 0.07694 0.02010 0.62373 6 2 C 1S 0.01842 -0.04135 -0.07163 0.07102 -0.01909 7 2S -0.04216 0.02437 0.27177 -0.14466 0.06420 8 2PX 0.02335 -0.06922 0.33257 0.17964 0.06853 9 2PY -0.11311 0.33765 0.13540 -0.46973 0.04594 10 2PZ 0.00158 0.01610 -0.17584 -0.05189 -0.03737 11 3 C 1S -0.00451 0.02359 -0.00078 -0.01831 -0.00438 12 2S 0.02139 -0.09324 0.01882 0.09259 0.02747 13 2PX 0.01100 -0.05289 0.00958 0.05992 0.02201 14 2PY 0.01375 -0.08470 -0.21532 -0.00391 -0.07193 15 2PZ 0.00732 -0.03843 -0.00893 0.04072 -0.01187 16 4 C 1S 0.02113 -0.05692 -0.00602 -0.04350 0.08876 17 2S -0.05719 0.10234 0.00269 0.10390 -0.25841 18 2PX 0.01207 -0.03594 -0.00333 -0.06710 0.05291 19 2PY 0.06314 -0.19164 0.00145 -0.09663 0.24163 20 2PZ -0.08382 0.24363 0.05953 0.21019 -0.32357 21 5 H 1S 0.02376 -0.08299 -0.11040 0.06146 -0.08235 22 6 H 1S 0.00709 -0.02098 -0.03415 0.00460 0.01136 23 7 H 1S 0.02393 -0.09385 0.06330 -0.01965 0.12641 24 8 H 1S 0.00186 -0.00163 0.08839 0.02184 0.01191 25 9 H 1S -0.10657 0.25625 -0.13854 0.29201 0.45708 26 10 H 1S 0.02614 -0.09899 -0.04365 -0.09215 0.06185 6 7 8 9 10 6 2 C 1S 2.07292 7 2S -0.24617 0.99235 8 2PX -0.04142 0.22273 0.75189 9 2PY 0.01152 -0.06000 -0.02634 0.61813 10 2PZ 0.01614 -0.10949 -0.12531 0.04195 0.67547 11 3 C 1S 0.01912 -0.04809 0.06732 0.05622 0.06370 12 2S -0.04708 0.06162 -0.19202 -0.18050 -0.18771 13 2PX -0.07255 0.19601 -0.22418 -0.20557 -0.22437 14 2PY -0.03324 0.09845 -0.01294 -0.07447 -0.11177 15 2PZ -0.05282 0.14663 -0.18243 -0.14740 -0.15914 16 4 C 1S -0.00468 0.01716 0.00376 0.01762 -0.01317 17 2S 0.01794 -0.06684 -0.02749 -0.06903 0.06076 18 2PX 0.01025 -0.05266 -0.05111 -0.00719 0.01809 19 2PY -0.02167 0.09153 0.00339 0.07479 -0.04027 20 2PZ 0.00764 -0.02454 0.00660 -0.05288 0.02360 21 5 H 1S -0.10714 0.25221 0.01723 -0.18066 0.53093 22 6 H 1S 0.02445 -0.10149 0.04839 0.03472 0.11438 23 7 H 1S -0.00945 0.04502 0.06274 0.00742 -0.03193 24 8 H 1S 0.01773 -0.04614 0.13760 0.05267 0.00911 25 9 H 1S 0.02054 -0.06142 0.05022 -0.13997 -0.06633 26 10 H 1S -0.00671 0.02498 -0.04917 0.06224 0.00900 11 12 13 14 15 11 3 C 1S 2.07091 12 2S -0.23092 0.89736 13 2PX -0.00748 0.04933 0.63576 14 2PY 0.02410 -0.12090 -0.13216 0.95505 15 2PZ -0.00089 0.01103 0.00086 -0.01452 0.60689 16 4 C 1S -0.00199 0.00564 0.00105 0.01153 -0.00507 17 2S 0.00661 -0.01648 -0.00270 -0.04378 0.01936 18 2PX -0.00462 0.01666 0.00929 -0.02025 -0.00358 19 2PY -0.00650 0.01812 0.00272 0.04953 -0.00755 20 2PZ -0.00006 0.00236 -0.01054 0.01307 -0.00607 21 5 H 1S 0.02643 -0.10288 -0.07880 0.02490 -0.09778 22 6 H 1S -0.11063 0.27462 0.02311 0.09724 -0.54321 23 7 H 1S 0.00306 -0.00825 0.00640 -0.03644 0.01517 24 8 H 1S -0.11184 0.27886 -0.48592 -0.06485 0.24050 25 9 H 1S -0.00943 0.04228 0.05057 0.00732 0.01219 26 10 H 1S -0.00275 0.00475 -0.00609 0.04407 -0.01642 16 17 18 19 20 16 4 C 1S 2.07046 17 2S -0.23179 0.91005 18 2PX -0.02316 0.14060 0.81753 19 2PY 0.01130 -0.07966 -0.12406 0.66820 20 2PZ 0.01375 -0.06795 -0.10319 0.07094 0.64144 21 5 H 1S -0.01591 0.06665 0.00039 -0.05557 0.05974 22 6 H 1S 0.00495 -0.01694 0.01422 0.00581 -0.00019 23 7 H 1S -0.10696 0.25623 -0.37245 -0.06045 -0.40979 24 8 H 1S -0.00089 0.00075 -0.01208 -0.00034 0.00267 25 9 H 1S 0.02635 -0.09482 0.04391 0.02084 -0.13225 26 10 H 1S -0.10750 0.26087 0.18936 0.51743 0.09723 21 22 23 24 25 21 5 H 1S 0.61347 22 6 H 1S 0.10392 0.60209 23 7 H 1S -0.03201 -0.01697 0.61507 24 8 H 1S -0.04507 -0.15878 0.01710 0.60804 25 9 H 1S -0.06786 0.00829 0.05833 -0.01373 0.62152 26 10 H 1S -0.01422 0.01536 -0.15828 -0.01358 -0.05072 26 26 10 H 1S 0.61233 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07058 2 2S -0.05723 0.89723 3 2PX 0.00000 0.00000 0.84013 4 2PY 0.00000 0.00000 0.00000 0.63486 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62373 6 2 C 1S 0.00000 -0.00133 -0.00100 -0.00364 -0.00013 7 2S -0.00136 0.00813 0.02574 0.05054 0.00288 8 2PX -0.00032 0.00656 0.05159 0.02294 -0.00112 9 2PY -0.00580 0.11797 0.01729 0.13213 0.00278 10 2PZ -0.00001 -0.00072 0.00289 -0.00314 -0.00680 11 3 C 1S 0.00000 0.00010 0.00000 0.00015 0.00001 12 2S 0.00009 -0.00952 -0.00089 -0.01159 -0.00120 13 2PX 0.00003 -0.00249 0.00020 -0.00390 -0.00050 14 2PY 0.00011 -0.01060 0.01402 0.00050 0.00434 15 2PZ 0.00002 -0.00167 0.00020 -0.00246 -0.00029 16 4 C 1S 0.00000 -0.00167 -0.00004 -0.00117 -0.00359 17 2S -0.00168 0.03235 0.00012 0.01999 0.07492 18 2PX -0.00007 0.00159 -0.00056 0.00230 0.00274 19 2PY -0.00169 0.03687 -0.00005 -0.00266 0.05437 20 2PZ -0.00339 0.07064 0.00308 0.04730 0.05251 21 5 H 1S 0.00012 -0.00751 -0.00279 -0.00587 -0.00528 22 6 H 1S 0.00001 -0.00090 0.00056 -0.00019 -0.00047 23 7 H 1S 0.00010 -0.00773 -0.00157 -0.00069 -0.01259 24 8 H 1S 0.00000 -0.00005 -0.00266 -0.00081 -0.00005 25 9 H 1S -0.00669 0.12623 0.02240 0.06738 0.17102 26 10 H 1S 0.00013 -0.00882 -0.00132 -0.00888 -0.00356 6 7 8 9 10 6 2 C 1S 2.07292 7 2S -0.06114 0.99235 8 2PX 0.00000 0.00000 0.75189 9 2PY 0.00000 0.00000 0.00000 0.61813 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.67547 11 3 C 1S 0.00000 -0.00145 -0.00251 -0.00100 -0.00183 12 2S -0.00142 0.01980 0.05051 0.02261 0.03807 13 2PX -0.00270 0.05156 0.02124 0.02696 0.04763 14 2PY -0.00059 0.01233 0.00170 -0.00880 0.01130 15 2PZ -0.00152 0.02974 0.03873 0.01490 -0.00270 16 4 C 1S 0.00000 0.00001 0.00000 0.00003 0.00001 17 2S 0.00001 -0.00246 0.00011 -0.00333 -0.00187 18 2PX 0.00000 -0.00022 -0.00072 -0.00004 -0.00007 19 2PY 0.00003 -0.00441 0.00002 -0.00402 -0.00176 20 2PZ 0.00001 -0.00075 -0.00002 -0.00231 -0.00031 21 5 H 1S -0.00672 0.12422 0.00068 0.02951 0.23209 22 6 H 1S 0.00011 -0.00861 -0.00259 -0.00064 -0.01097 23 7 H 1S 0.00000 0.00047 -0.00029 0.00008 0.00037 24 8 H 1S 0.00008 -0.00391 -0.01427 -0.00181 -0.00019 25 9 H 1S 0.00010 -0.00561 -0.00206 -0.01472 -0.00248 26 10 H 1S 0.00000 0.00014 -0.00003 0.00054 -0.00003 11 12 13 14 15 11 3 C 1S 2.07091 12 2S -0.05735 0.89736 13 2PX 0.00000 0.00000 0.63576 14 2PY 0.00000 0.00000 0.00000 0.95505 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.60689 16 4 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 17 2S 0.00000 -0.00029 -0.00002 -0.00120 -0.00011 18 2PX 0.00000 -0.00015 0.00001 0.00031 -0.00001 19 2PY 0.00000 -0.00050 -0.00004 -0.00192 -0.00007 20 2PZ 0.00000 0.00001 -0.00003 0.00012 -0.00003 21 5 H 1S 0.00012 -0.00888 -0.00480 0.00019 -0.00929 22 6 H 1S -0.00704 0.13625 0.00031 0.00663 0.25276 23 7 H 1S 0.00000 -0.00014 0.00001 -0.00085 -0.00018 24 8 H 1S -0.00708 0.13794 0.20582 0.00461 0.04566 25 9 H 1S -0.00001 0.00086 0.00019 0.00019 0.00020 26 10 H 1S 0.00000 0.00001 -0.00001 0.00010 0.00000 16 17 18 19 20 16 4 C 1S 2.07046 17 2S -0.05757 0.91005 18 2PX 0.00000 0.00000 0.81753 19 2PY 0.00000 0.00000 0.00000 0.66820 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.64144 21 5 H 1S 0.00000 0.00028 0.00000 0.00029 0.00030 22 6 H 1S 0.00000 -0.00047 -0.00019 -0.00022 0.00000 23 7 H 1S -0.00675 0.12659 0.11306 0.00250 0.14563 24 8 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 25 9 H 1S 0.00013 -0.00847 -0.00131 -0.00032 -0.01476 26 10 H 1S -0.00678 0.12886 0.03154 0.22448 0.00628 21 22 23 24 25 21 5 H 1S 0.61347 22 6 H 1S 0.00136 0.60209 23 7 H 1S -0.00003 -0.00080 0.61507 24 8 H 1S -0.00178 -0.02443 0.00009 0.60804 25 9 H 1S -0.00344 0.00005 0.00121 -0.00019 0.62152 26 10 H 1S -0.00001 0.00004 -0.02499 0.00000 -0.00237 26 26 10 H 1S 0.61233 Gross orbital populations: 1 1 1 C 1S 1.99296 2 2S 1.18743 3 2PX 0.96735 4 2PY 0.93309 5 2PZ 0.95373 6 2 C 1S 1.99309 7 2S 1.22800 8 2PX 0.92202 9 2PY 0.94046 10 2PZ 0.97495 11 3 C 1S 1.99305 12 2S 1.21160 13 2PX 0.97524 14 2PY 0.98755 15 2PZ 0.97077 16 4 C 1S 1.99309 17 2S 1.21582 18 2PX 0.96579 19 2PY 0.96911 20 2PZ 0.94571 21 5 H 1S 0.94621 22 6 H 1S 0.94264 23 7 H 1S 0.94856 24 8 H 1S 0.94506 25 9 H 1S 0.94907 26 10 H 1S 0.94764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952060 0.416067 -0.025306 0.382214 -0.021331 -0.000991 2 C 0.416067 4.988475 0.362578 -0.022063 0.379782 -0.022703 3 C -0.025306 0.362578 5.051261 -0.003911 -0.022668 0.388911 4 C 0.382214 -0.022063 -0.003911 4.992542 0.000872 -0.000872 5 H -0.021331 0.379782 -0.022668 0.000872 0.613469 0.001355 6 H -0.000991 -0.022703 0.388911 -0.000872 0.001355 0.602088 7 H -0.022477 0.000627 -0.001159 0.381036 -0.000031 -0.000801 8 H -0.003569 -0.020101 0.386961 0.000051 -0.001783 -0.024432 9 H 0.380349 -0.024766 0.001436 -0.024734 -0.003441 0.000050 10 H -0.022459 0.000617 0.000111 0.384388 -0.000012 0.000038 7 8 9 10 1 C -0.022477 -0.003569 0.380349 -0.022459 2 C 0.000627 -0.020101 -0.024766 0.000617 3 C -0.001159 0.386961 0.001436 0.000111 4 C 0.381036 0.000051 -0.024734 0.384388 5 H -0.000031 -0.001783 -0.003441 -0.000012 6 H -0.000801 -0.024432 0.000050 0.000038 7 H 0.615067 0.000088 0.001209 -0.024995 8 H 0.000088 0.608038 -0.000185 -0.000005 9 H 0.001209 -0.000185 0.621521 -0.002368 10 H -0.024995 -0.000005 -0.002368 0.612326 Mulliken atomic charges: 1 1 C -0.034557 2 C -0.058513 3 C -0.138212 4 C -0.089523 5 H 0.053789 6 H 0.057356 7 H 0.051436 8 H 0.054938 9 H 0.050928 10 H 0.052359 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016371 2 C -0.004724 3 C -0.025919 4 C 0.014272 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 298.4649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5153 Y= 0.8105 Z= 0.2239 Tot= 0.9862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0333 YY= -24.4671 ZZ= -22.8558 XY= 0.0838 XZ= 0.0255 YZ= -0.1919 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2479 YY= -0.6817 ZZ= 0.9296 XY= 0.0838 XZ= 0.0255 YZ= -0.1919 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9047 YYY= 11.3123 ZZZ= -5.3802 XYY= 3.8140 XXY= 1.6446 XXZ= -1.8934 XZZ= 2.3980 YZZ= 1.2623 YYZ= -1.2826 XYZ= 0.2534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.5129 YYYY= -226.1173 ZZZZ= -94.4256 XXXY= -19.8537 XXXZ= -6.8303 YYYX= -20.7625 YYYZ= 21.9021 ZZZX= -4.1701 ZZZY= 22.3254 XXYY= -47.0032 XXZZ= -26.5978 YYZZ= -52.5016 XXYZ= 7.0307 YYXZ= -2.3658 ZZXY= -8.4009 N-N= 1.028575716546D+02 E-N=-1.124955935491D+03 KE= 3.044911629911D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.64511 2 O 0.00000 15.64275 3 O 0.00000 15.64485 4 O 0.00000 15.64761 5 O 0.00000 1.33201 6 O 0.00000 1.34621 7 O 0.00000 1.27017 8 O 0.00000 1.21880 9 O 0.00000 0.98260 10 O 0.00000 0.92403 11 O 0.00000 1.19596 12 O 0.00000 1.01923 13 O 0.00000 1.23897 14 O 0.00000 1.31469 15 O 0.00000 1.53977 16 V 0.00000 1.68511 17 V 0.00000 1.75523 18 V 0.00000 2.49624 19 V 0.00000 2.59881 20 V 0.00000 2.65588 21 V 0.00000 2.43628 22 V 0.00000 2.42755 23 V 0.00000 2.57434 24 V 0.00000 2.31328 25 V 0.00000 2.99890 26 V 0.00000 2.78488 Total kinetic energy from orbitals= 1.519254970296D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Dec 11 18:28:10 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) 1\1\GINC-CX1-2-1-9\FOpt\CASSCF\STO-3G\C4H6\CALLAN\11-Dec-2008\0\\#p CA S(4,4,nroot=2) STO-3G opt=(conical) pop=full nosymm guess=read\\cis bu tadiene follow dis1 path to ci. Distort 2 dihedrals 70 and main torsio n 45\\0,1\C,-0.0383314689,0.5058775232,0.534755967\C,0.3415685597,-0.8 956210843,0.714874503\C,-0.7623445572,-1.4212997328,-0.1361559832\C,0. 1509030523,1.3292494391,-0.7060853504\H,0.4329088804,-1.2747806238,1.7 294261895\H,-0.7311757317,-1.2647040881,-1.2049424183\H,-0.5505883798, 1.2335207001,-1.5273369434\H,-1.7393880239,-1.5854251129,0.3018127612\ H,-0.4135288702,1.041237459,1.4028962525\H,0.5358908796,2.3319455304,- 0.5566983279\\Version=AM64L-G03RevD.02\HF=-152.8978056\RMSD=0.000e+00\ RMSF=1.231e-04\Thermal=0.\Dipole=-0.202715,0.3188717,0.0881\PG=C01 [X( C4H6)]\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 11 18:28:11 2008.