Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/cisbutcas.com Output=/home/callan/cisbut/cisbutcas.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2193895.cx1/Gau-18788.inp -scrdir=/tmp/pbs.2193895.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 18789. 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 5-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/cisbut/cisbutcas.chk ---------------------------------------------------------------------- #p opt=conical pop=full CAS(4,4,nroot=2,stateaverage) STO-3G nosymm IO P(10/10=700005) IOP(5/97=100,10/97=100) geom=checkpoint guess=read ---------------------------------------------------------------------- 1/9=11,11=1,18=20,19=9,29=2,38=1/1,3; 2/9=110,15=1,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=4,18=4/1,5; 5/5=2,17=31000200,28=2,38=6,97=100/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=700005,28=2,31=1,97=100/3; 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=5,97=100/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=700005,28=2,31=1,97=100/3; 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 Fri Dec 5 11:31:16 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ---------------------------------------------------------------------- cis butadiene CASSCF optimisation with state averaged orbitals, ground state. ---------------------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: /work/callan/cisbut/cisbutcas.chk Charge = 0 Multiplicity = 1 C,0,0.7473522625,0.,-0.5444770001 C,0,-0.7473522625,0.,-0.5444770001 C,0,-1.5239049926,0.,0.5151250518 C,0,1.5239049926,0.,0.5151250518 H,0,-1.1996982698,0.,-1.5299976019 H,0,-2.601488351,0.,0.4261889387 H,0,1.1368460394,0.,1.5243731515 H,0,-1.1368460394,0.,1.5243731515 H,0,1.1996982698,0.,-1.5299976019 H,0,2.601488351,0.,0.4261889387 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 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= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Dec 5 11:31:17 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) 1.4947 estimate D2E/DX2 ! ! R2 R(1,4) 1.3137 estimate D2E/DX2 ! ! R3 R(1,9) 1.0844 estimate D2E/DX2 ! ! R4 R(2,3) 1.3137 estimate D2E/DX2 ! ! R5 R(2,5) 1.0844 estimate D2E/DX2 ! ! R6 R(3,6) 1.0812 estimate D2E/DX2 ! ! R7 R(3,8) 1.0809 estimate D2E/DX2 ! ! R8 R(4,7) 1.0809 estimate D2E/DX2 ! ! R9 R(4,10) 1.0812 estimate D2E/DX2 ! ! A1 A(2,1,4) 126.2366 estimate D2E/DX2 ! ! A2 A(2,1,9) 114.6547 estimate D2E/DX2 ! ! A3 A(4,1,9) 119.1086 estimate D2E/DX2 ! ! A4 A(1,2,3) 126.2366 estimate D2E/DX2 ! ! A5 A(1,2,5) 114.6547 estimate D2E/DX2 ! ! A6 A(3,2,5) 119.1086 estimate D2E/DX2 ! ! A7 A(2,3,6) 121.5186 estimate D2E/DX2 ! ! A8 A(2,3,8) 122.7809 estimate D2E/DX2 ! ! A9 A(6,3,8) 115.7005 estimate D2E/DX2 ! ! A10 A(1,4,7) 122.7809 estimate D2E/DX2 ! ! A11 A(1,4,10) 121.5186 estimate D2E/DX2 ! ! A12 A(7,4,10) 115.7005 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,4,10) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D12 D(5,2,3,8) 180.0 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 Fri Dec 5 11:31:17 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 0.747352 0.000000 -0.544477 2 6 0 -0.747352 0.000000 -0.544477 3 6 0 -1.523905 0.000000 0.515125 4 6 0 1.523905 0.000000 0.515125 5 1 0 -1.199698 0.000000 -1.529998 6 1 0 -2.601488 0.000000 0.426189 7 1 0 1.136846 0.000000 1.524373 8 1 0 -1.136846 0.000000 1.524373 9 1 0 1.199698 0.000000 -1.529998 10 1 0 2.601488 0.000000 0.426189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494705 0.000000 3 C 2.506265 1.313694 0.000000 4 C 1.313694 2.506265 3.047810 0.000000 5 H 2.182260 1.084374 2.070661 3.405957 0.000000 6 H 3.486678 2.092848 1.081247 4.126352 2.406591 7 H 2.105195 2.798275 2.845730 1.080924 3.845597 8 H 2.798275 2.105195 1.080924 2.845730 3.055017 9 H 1.084374 2.182260 3.405957 2.070661 2.399397 10 H 2.092848 3.486678 4.126352 1.081247 4.275007 6 7 8 9 10 6 H 0.000000 7 H 3.896300 0.000000 8 H 1.830624 2.273692 0.000000 9 H 4.275007 3.055017 3.845597 0.000000 10 H 5.202977 1.830624 3.896300 2.406591 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Rotational constants (GHZ): 21.7354533 5.7242572 4.5309773 Leave Link 202 at Fri Dec 5 11:31:18 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 105.2707641475 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 Fri Dec 5 11:31:18 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 1.738D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Fri Dec 5 11:31:18 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 11:31:18 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/cisbut/cisbutcas.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Dec 5 11:31:19 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 Fri Dec 5 11:31:20 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 Swap CI vectors ivec and ivec-1 Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.366409 UV 0.000000 TOTAL -153.107640 ITN= 1 MaxIt= 64 E= -152.7412306948 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -152.9461714653 DE=-2.05D-01 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.0760661140 DE=-1.30D-01 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.0857892822 DE=-9.72D-03 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.0968710007 DE=-1.11D-02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -153.0982876796 DE=-1.42D-03 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -153.0983946680 DE=-1.07D-04 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -153.0984054395 DE=-1.08D-05 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -153.0984072552 DE=-1.82D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 10 MaxIt= 64 E= -153.0984076458 DE=-3.91D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 11 MaxIt= 64 E= -153.0984077389 DE=-9.31D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 12 MaxIt= 64 E= -153.0984077626 DE=-2.37D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 13 MaxIt= 64 E= -153.0984077689 DE=-6.35D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.7900280355 ( 3) 0.5676536 ( 4)-0.5081318 ( 5)-0.4252860 ( 9)-0.2523672 ( 11)-0.2285493 ( 12) 0.1848963 ( 16) 0.1737843 ( 10) 0.1505001 ( 18)-0.1203502 ( 17)-0.1097651 ( 1)-0.0915304 ( 20)-0.0288290 ( 14) 0.0000000 ( 15) 0.0000000 ( 6) 0.0000000 ( 13) 0.0000000 ( 8) 0.0000000 ( 7) 0.0000000 ( 19) 0.0000000 ( 2) 0.0000000 ( ( 2) EIGENVALUE -153.0984077707 ( 1) 0.9141669 ( 10) 0.2324480 ( 3)-0.1866718 ( 4)-0.1765651 ( 5)-0.1303932 ( 16)-0.0882156 ( 9)-0.0786824 ( 11)-0.0759386 ( 12)-0.0708168 ( 20) 0.0476457 ( 18)-0.0144665 ( 17)-0.0029787 ( 8) 0.0000000 ( 19) 0.0000000 ( 14) 0.0000000 ( 7) 0.0000000 ( 15) 0.0000000 ( 2) 0.0000000 ( 13) 0.0000000 ( 6) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187706D+01 2 -0.100357D-13 0.183776D+01 3 0.482387D+00 0.196467D-13 0.177064D+00 4 -0.151092D-12 -0.390812D+00 -0.340478D-13 0.108114D+00 Density Matrix for State 1 1 2 3 4 1 0.145694D+01 2 0.555952D-13 0.970685D+00 3 -0.482387D+00 0.669606D-13 0.112712D+01 4 -0.243021D-12 0.390812D+00 -0.808818D-13 0.445256D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166700D+01 2 0.227798D-13 0.140422D+01 3 -0.556877D-07 0.433037D-13 0.652091D+00 4 -0.197056D-12 -0.651992D-07 -0.574648D-13 0.276685D+00 MCSCF converged. Leave Link 510 at Fri Dec 5 11:31:21 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 Fri Dec 5 11:31:21 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 Fri Dec 5 11:31:21 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= 0.3083797 Derivative Coupling -0.1090307141 0.0000000000 -0.0337268178 0.1090307141 0.0000000000 -0.0337268178 -0.0263568432 0.0000000000 0.0333155811 0.0263568432 0.0000000000 0.0333155811 0.0000979680 0.0000000000 0.0000603620 -0.0001147346 0.0000000000 0.0003837185 0.0001533965 0.0000000000 -0.0000328440 -0.0001533965 0.0000000000 -0.0000328440 -0.0000979680 0.0000000000 0.0000603620 0.0001147346 0.0000000000 0.0003837185 Unscaled Gradient Difference -0.2323519954 0.0000000000 -0.1996319992 0.2323519954 0.0000000000 -0.1996319992 -0.1461932720 0.0000000000 0.1996883177 0.1461932720 0.0000000000 0.1996883177 0.0017443896 0.0000000000 0.0019213046 0.0031381316 0.0000000000 0.0010477505 0.0016630271 0.0000000000 -0.0030253737 -0.0016630271 0.0000000000 -0.0030253737 -0.0017443896 0.0000000000 0.0019213046 -0.0031381316 0.0000000000 0.0010477505 Gradient of iOther State 0.2579728796 0.0000000000 0.2393922097 -0.2579728796 0.0000000000 0.2393922097 0.1747034561 0.0000000000 -0.2391494091 -0.1747034561 0.0000000000 -0.2391494091 -0.0020582939 0.0000000000 -0.0024140731 -0.0035690603 0.0000000000 -0.0012021486 -0.0019094062 0.0000000000 0.0033734211 0.0019094062 0.0000000000 0.0033734211 0.0020582939 0.0000000000 -0.0024140731 0.0035690603 0.0000000000 -0.0012021486 Gradient of iVec State. 0.0256208842 0.0000000000 0.0397602106 -0.0256208842 0.0000000000 0.0397602106 0.0285101841 0.0000000000 -0.0394610913 -0.0285101841 0.0000000000 -0.0394610913 -0.0003139044 0.0000000000 -0.0004927685 -0.0004309287 0.0000000000 -0.0001543981 -0.0002463791 0.0000000000 0.0003480474 0.0002463791 0.0000000000 0.0003480474 0.0003139044 0.0000000000 -0.0004927685 0.0004309287 0.0000000000 -0.0001543981 The angle between DerCp and UGrDif has cos= 0.888 and it is: 0.479 rad or : 27.42 degrees. The length**2 of DerCp is:0.0297 and GrDif is:0.3102 But the length of DerCp is:0.1722 and GrDif is:0.5570 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1722) and UGrDif(L=0.5570) is 27.42 degs Angle of Force (L=0.0960) and UGrDif(L=0.5570) is 166.01 degs Angle of Force (L=0.0960) and DerCp (L=0.1722) is 138.60 degs (PComSp) The two vectors have the max val in the same place 4 4 Thus as max values are used: 4 1 iMax1 > IMax2 Angle of UGrDif(L=0.5570) and DerCp (L=0.1722) is 27.42 degs Angle of UGrDif(L=0.5570) and Force (L= NaN ) is NaN degs Angle of Dercpl(L=0.1722) and Force (L= NaN ) is NaN degs Projected Gradient of iVec State. NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Projected Ivec Gradient: RMS= NaN MAX= NaN Leave Link 1003 at Fri Dec 5 11:31:23 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 0.70096 0.70168 0.01935 -0.01778 -0.14618 2 2S 0.02986 0.02157 0.00697 -0.00632 0.37863 3 2PX -0.00213 0.00375 0.00184 -0.00214 -0.01169 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00109 0.00072 0.00271 -0.00280 0.05833 6 2 C 1S -0.70096 0.70168 -0.01935 -0.01778 -0.14618 7 2S -0.02986 0.02157 -0.00697 -0.00632 0.37863 8 2PX -0.00213 -0.00375 0.00184 0.00214 0.01169 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00109 0.00072 -0.00271 -0.00280 0.05833 11 3 C 1S -0.01977 0.01821 0.70128 0.70134 -0.10880 12 2S 0.00540 -0.00511 0.02619 0.02612 0.27828 13 2PX 0.00207 -0.00192 0.00090 0.00074 0.06009 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.00266 0.00272 -0.00116 -0.00120 -0.06852 16 4 C 1S 0.01977 0.01821 -0.70128 0.70134 -0.10880 17 2S -0.00540 -0.00511 -0.02619 0.02612 0.27828 18 2PX 0.00207 0.00192 0.00090 -0.00074 -0.06009 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00266 0.00272 0.00116 -0.00120 -0.06852 21 5 H 1S 0.00494 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-0.09625 -0.26489 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.07246 0.07783 0.22073 0.34583 -0.10394 16 4 C 1S 0.14390 -0.11263 0.07025 0.00405 -0.01396 17 2S -0.38132 0.32905 -0.23054 0.00972 0.04712 18 2PX 0.03562 0.05337 -0.08930 0.09625 0.26489 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.07246 0.07783 -0.22073 0.34583 -0.10394 21 5 H 1S 0.07687 -0.14195 -0.21574 0.11744 0.19448 22 6 H 1S 0.10671 0.14935 0.14377 0.05768 0.22046 23 7 H 1S -0.09400 0.15777 -0.20569 0.25327 -0.12745 24 8 H 1S 0.09400 0.15777 0.20569 0.25327 -0.12745 25 9 H 1S -0.07687 -0.14195 0.21574 0.11744 0.19448 26 10 H 1S -0.10671 0.14935 -0.14377 0.05768 0.22046 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 0.01480 -0.02407 0.02079 0.00000 0.00000 2 2S -0.07348 0.06942 -0.08779 0.00000 0.00000 3 2PX 0.01926 -0.00183 0.39269 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.53321 -0.33301 5 2PZ 0.31202 0.20957 -0.11028 0.00000 0.00000 6 2 C 1S 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-0.46098 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24939 -0.33940 0.73254 21 5 H 1S 0.00000 0.00000 0.72243 -0.40843 -0.11960 22 6 H 1S 0.00000 0.00000 0.38219 -0.55280 -0.03184 23 7 H 1S 0.00000 0.00000 -0.33423 0.48347 -0.14433 24 8 H 1S 0.00000 0.00000 -0.33423 -0.48347 -0.14433 25 9 H 1S 0.00000 0.00000 0.72243 0.40843 -0.11960 26 10 H 1S 0.00000 0.00000 0.38219 0.55280 -0.03184 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 0.08030 -0.14341 -0.02308 0.03513 -0.05000 2 2S -0.47000 0.90087 0.12787 -0.22753 0.43978 3 2PX 0.59857 0.02020 0.08119 -0.21583 0.55220 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.17998 -0.19203 0.15055 0.45848 0.81284 6 2 C 1S -0.08030 0.14341 -0.02308 0.03513 0.05000 7 2S 0.47000 -0.90087 0.12787 -0.22753 -0.43978 8 2PX 0.59857 0.02020 -0.08119 0.21583 0.55220 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.17998 0.19203 0.15055 0.45848 -0.81284 11 3 C 1S 0.02780 -0.11523 0.14953 -0.00713 -0.07638 12 2S -0.16239 0.73656 -0.95683 0.03080 0.63975 13 2PX 0.37638 0.10694 0.10517 -0.67810 0.43877 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ 0.29411 0.10078 -0.33629 -0.29094 -0.65590 16 4 C 1S -0.02780 0.11523 0.14953 -0.00713 0.07638 17 2S 0.16239 -0.73656 -0.95683 0.03080 -0.63975 18 2PX 0.37638 0.10694 -0.10517 0.67810 0.43877 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.29411 -0.10078 -0.33629 -0.29094 0.65590 21 5 H 1S 0.16995 0.63156 0.01188 0.49146 -0.18992 22 6 H 1S 0.53193 -0.25940 0.55065 -0.58775 0.04846 23 7 H 1S 0.37456 0.52404 0.67992 0.37851 -0.10539 24 8 H 1S -0.37456 -0.52404 0.67992 0.37851 0.10539 25 9 H 1S -0.16995 -0.63156 0.01188 0.49146 0.18992 26 10 H 1S -0.53193 0.25940 0.55065 -0.58775 -0.04846 26 V EIGENVALUES -- 0.00000 1 1 C 1S -0.02696 2 2S 0.16675 3 2PX -0.70805 4 2PY 0.00000 5 2PZ 0.42460 6 2 C 1S 0.02696 7 2S -0.16675 8 2PX -0.70805 9 2PY 0.00000 10 2PZ -0.42460 11 3 C 1S -0.00888 12 2S 0.06100 13 2PX 0.52760 14 2PY 0.00000 15 2PZ 0.40817 16 4 C 1S 0.00888 17 2S -0.06100 18 2PX 0.52760 19 2PY 0.00000 20 2PZ -0.40817 21 5 H 1S -0.42213 22 6 H 1S 0.38156 23 7 H 1S 0.46120 24 8 H 1S -0.46120 25 9 H 1S 0.42213 26 10 H 1S -0.38156 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07035 2 2S -0.20970 0.79662 3 2PX -0.00250 -0.02040 0.60207 4 2PY 0.00000 0.00000 0.00000 0.81578 5 2PZ -0.00073 -0.02549 -0.00839 0.00000 0.61516 6 2 C 1S 0.02029 -0.05657 0.10250 0.00000 -0.00569 7 2S -0.05657 0.10696 -0.29856 0.00000 0.03370 8 2PX -0.10250 0.29856 -0.47428 0.00000 0.02611 9 2PY 0.00000 0.00000 0.00000 0.10037 0.00000 10 2PZ -0.00569 0.03370 -0.02611 0.00000 -0.00934 11 3 C 1S -0.00483 0.01521 -0.02105 0.00000 0.01173 12 2S 0.01330 -0.03566 0.06583 0.00000 -0.04885 13 2PX 0.02103 -0.08309 0.08532 0.00000 -0.02677 14 2PY 0.00000 0.00000 0.00000 -0.06749 0.00000 15 2PZ -0.00532 0.00941 -0.04314 0.00000 0.02456 16 4 C 1S 0.02846 -0.07067 -0.06754 0.00000 -0.10077 17 2S -0.07131 0.08976 0.15351 0.00000 0.25150 18 2PX 0.07359 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0.02677 19 2PY 0.00000 0.00000 0.00000 -0.06749 0.00000 20 2PZ -0.00532 0.00941 0.04314 0.00000 0.02456 21 5 H 1S -0.10807 0.28007 -0.23649 0.00000 -0.50791 22 6 H 1S 0.02846 -0.09178 0.10988 0.00000 -0.04119 23 7 H 1S 0.01439 -0.06021 -0.06849 0.00000 -0.01035 24 8 H 1S 0.02517 -0.08156 0.00617 0.00000 -0.12710 25 9 H 1S 0.02749 -0.11690 -0.11465 0.00000 0.04845 26 10 H 1S -0.02071 0.08442 0.10480 0.00000 0.01437 11 12 13 14 15 11 3 C 1S 2.07063 12 2S -0.20804 0.78432 13 2PX -0.00047 -0.01892 0.61746 14 2PY 0.00000 0.00000 0.00000 0.84208 15 2PZ 0.00075 0.02271 0.01001 0.00000 0.61426 16 4 C 1S -0.00269 0.00884 0.00751 0.00000 0.00077 17 2S 0.00884 -0.02888 -0.02680 0.00000 -0.00015 18 2PX -0.00751 0.02680 0.02153 0.00000 0.00468 19 2PY 0.00000 0.00000 0.00000 -0.19030 0.00000 20 2PZ 0.00077 -0.00015 -0.00468 0.00000 -0.03464 21 5 H 1S 0.03017 -0.10560 -0.00874 0.00000 0.12857 22 6 H 1S -0.10964 0.28641 -0.54911 0.00000 -0.06477 23 7 H 1S 0.00254 -0.00649 0.00379 0.00000 -0.02726 24 8 H 1S -0.10884 0.28044 0.21573 0.00000 0.51072 25 9 H 1S -0.01654 0.06196 0.04919 0.00000 -0.05480 26 10 H 1S -0.00144 0.00582 0.00138 0.00000 0.01683 16 17 18 19 20 16 4 C 1S 2.07063 17 2S -0.20804 0.78432 18 2PX 0.00047 0.01892 0.61746 19 2PY 0.00000 0.00000 0.00000 0.84208 20 2PZ 0.00075 0.02271 -0.01001 0.00000 0.61426 21 5 H 1S -0.01654 0.06196 -0.04919 0.00000 -0.05480 22 6 H 1S -0.00144 0.00582 -0.00138 0.00000 0.01683 23 7 H 1S -0.10884 0.28044 -0.21573 0.00000 0.51072 24 8 H 1S 0.00254 -0.00649 -0.00379 0.00000 -0.02726 25 9 H 1S 0.03017 -0.10560 0.00874 0.00000 0.12857 26 10 H 1S -0.10964 0.28641 0.54911 0.00000 -0.06477 21 22 23 24 25 21 5 H 1S 0.60928 22 6 H 1S -0.09319 0.59732 23 7 H 1S 0.00796 -0.00791 0.59868 24 8 H 1S 0.13516 -0.15392 -0.00199 0.59868 25 9 H 1S -0.06382 -0.03643 0.13516 0.00796 0.60928 26 10 H 1S -0.03643 0.01056 -0.15392 -0.00791 -0.09319 26 26 10 H 1S 0.59732 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07035 2 2S -0.05208 0.79662 3 2PX 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1S 0.00001 -0.00162 -0.00184 0.00000 -0.00031 25 9 H 1S -0.00682 0.13835 0.04629 0.00000 0.21659 26 10 H 1S 0.00018 -0.01001 -0.01349 0.00000 -0.00265 6 7 8 9 10 6 2 C 1S 2.07035 7 2S -0.05208 0.79662 8 2PX 0.00000 0.00000 0.60207 9 2PY 0.00000 0.00000 0.00000 0.81578 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.61516 11 3 C 1S 0.00000 -0.00325 -0.00305 0.00000 -0.00621 12 2S -0.00328 0.03674 0.03797 0.00000 0.08488 13 2PX -0.00332 0.04458 -0.00672 0.00000 0.06184 14 2PY 0.00000 0.00000 0.00000 0.16398 0.00000 15 2PZ -0.00585 0.07624 0.05871 0.00000 0.03729 16 4 C 1S 0.00000 0.00002 0.00006 0.00000 0.00002 17 2S 0.00002 -0.00180 -0.00453 0.00000 -0.00157 18 2PX 0.00006 -0.00572 -0.00701 0.00000 -0.00128 19 2PY 0.00000 0.00000 0.00000 -0.00140 0.00000 20 2PZ 0.00001 -0.00030 -0.00207 0.00000 -0.00004 21 5 H 1S -0.00682 0.13835 0.04629 0.00000 0.21659 22 6 H 1S 0.00018 -0.01001 -0.01349 0.00000 -0.00265 23 7 H 1S 0.00001 -0.00162 -0.00184 0.00000 -0.00031 24 8 H 1S 0.00015 -0.00870 -0.00016 0.00000 -0.01698 25 9 H 1S 0.00014 -0.01083 -0.01231 0.00000 -0.00263 26 10 H 1S 0.00000 0.00045 0.00091 0.00000 0.00004 11 12 13 14 15 11 3 C 1S 2.07063 12 2S -0.05167 0.78432 13 2PX 0.00000 0.00000 0.61746 14 2PY 0.00000 0.00000 0.00000 0.84208 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.61426 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00040 -0.00063 0.00000 0.00000 18 2PX 0.00000 -0.00063 -0.00081 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00098 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 21 5 H 1S 0.00020 -0.01198 -0.00020 0.00000 -0.01821 22 6 H 1S -0.00697 0.14200 0.25735 0.00000 0.00251 23 7 H 1S 0.00000 -0.00016 0.00013 0.00000 -0.00035 24 8 H 1S -0.00692 0.13909 0.03634 0.00000 0.22430 25 9 H 1S 0.00000 0.00041 0.00043 0.00000 0.00036 26 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 C 1S 2.07063 17 2S -0.05167 0.78432 18 2PX 0.00000 0.00000 0.61746 19 2PY 0.00000 0.00000 0.00000 0.84208 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61426 21 5 H 1S 0.00000 0.00041 0.00043 0.00000 0.00036 22 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 23 7 H 1S -0.00692 0.13909 0.03634 0.00000 0.22430 24 8 H 1S 0.00000 -0.00016 0.00013 0.00000 -0.00035 25 9 H 1S 0.00020 -0.01198 -0.00020 0.00000 -0.01821 26 10 H 1S -0.00697 0.14200 0.25735 0.00000 0.00251 21 22 23 24 25 21 5 H 1S 0.60928 22 6 H 1S -0.00549 0.59732 23 7 H 1S 0.00002 -0.00002 0.59868 24 8 H 1S 0.00220 -0.02408 -0.00015 0.59868 25 9 H 1S -0.00381 -0.00003 0.00220 0.00002 0.60928 26 10 H 1S -0.00003 0.00000 -0.02408 -0.00002 -0.00549 26 26 10 H 1S 0.59732 Gross orbital populations: 1 1 1 C 1S 1.99279 2 2S 1.13657 3 2PX 0.94707 4 2PY 0.99632 5 2PZ 0.98249 6 2 C 1S 1.99279 7 2S 1.13657 8 2PX 0.94707 9 2PY 0.99632 10 2PZ 0.98249 11 3 C 1S 1.99286 12 2S 1.14942 13 2PX 0.99249 14 2PY 1.00368 15 2PZ 0.98667 16 4 C 1S 1.99286 17 2S 1.14942 18 2PX 0.99249 19 2PY 1.00368 20 2PZ 0.98667 21 5 H 1S 0.94196 22 6 H 1S 0.93804 23 7 H 1S 0.93964 24 8 H 1S 0.93964 25 9 H 1S 0.94196 26 10 H 1S 0.93804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.795819 0.399640 -0.025536 0.570544 -0.025635 0.001393 2 C 0.399640 4.795819 0.570544 -0.025536 0.394407 -0.025958 3 C -0.025536 0.570544 4.825407 -0.003628 -0.030177 0.394887 4 C 0.570544 -0.025536 -0.003628 4.825407 0.001190 0.000007 5 H -0.025635 0.394407 -0.030177 0.001190 0.609284 -0.005487 6 H 0.001393 -0.025958 0.394887 0.000007 -0.005487 0.597324 7 H -0.025673 -0.003763 -0.000379 0.392807 0.000021 -0.000018 8 H -0.003763 -0.025673 0.392807 -0.000379 0.002196 -0.024078 9 H 0.394407 -0.025635 0.001190 -0.030177 -0.003807 -0.000031 10 H -0.025958 0.001393 0.000007 0.394887 -0.000031 0.000001 7 8 9 10 1 C -0.025673 -0.003763 0.394407 -0.025958 2 C -0.003763 -0.025673 -0.025635 0.001393 3 C -0.000379 0.392807 0.001190 0.000007 4 C 0.392807 -0.000379 -0.030177 0.394887 5 H 0.000021 0.002196 -0.003807 -0.000031 6 H -0.000018 -0.024078 -0.000031 0.000001 7 H 0.598678 -0.000149 0.002196 -0.024078 8 H -0.000149 0.598678 0.000021 -0.000018 9 H 0.002196 0.000021 0.609284 -0.005487 10 H -0.024078 -0.000018 -0.005487 0.597324 Mulliken atomic charges: 1 1 C -0.055238 2 C -0.055238 3 C -0.125122 4 C -0.125122 5 H 0.058040 6 H 0.061962 7 H 0.060358 8 H 0.060358 9 H 0.058040 10 H 0.061962 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002802 2 C 0.002802 3 C -0.002802 4 C -0.002802 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): = 301.9301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0373 Tot= 0.0373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5469 YY= -25.0560 ZZ= -22.2651 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7424 YY= -1.7667 ZZ= 1.0242 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2232 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7656 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4745 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.0623 YYYY= -20.1846 ZZZZ= -89.0976 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.4156 XXZZ= -60.7132 YYZZ= -20.0818 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.052707641475D+02 E-N=-1.133866738234D+03 KE= 3.042047669674D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.62305 2 O 0.00000 15.65388 3 O 0.00000 15.63705 4 O 0.00000 15.63800 5 O 0.00000 1.43053 6 O 0.00000 1.50147 7 O 0.00000 1.25236 8 O 0.00000 1.20836 9 O 0.00000 1.16118 10 O 0.00000 0.88417 11 O 0.00000 1.18525 12 O 0.00000 1.07927 13 O 0.00000 1.20818 14 O 0.00000 1.17063 15 O 0.00000 1.35522 16 V 0.00000 1.72771 17 V 0.00000 2.02655 18 V 0.00000 1.97915 19 V 0.00000 2.55741 20 V 0.00000 3.38806 21 V 0.00000 2.33251 22 V 0.00000 2.82961 23 V 0.00000 2.45130 24 V 0.00000 2.48596 25 V 0.00000 3.52045 26 V 0.00000 2.90293 Total kinetic energy from orbitals= 1.519772056146D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 5 11:31:23 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole =-5.28065092D-14 1.11934317D-16-1.46616875D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025620884 0.000000000 -0.039760211 2 6 0.025620884 0.000000000 -0.039760211 3 6 -0.028510184 0.000000000 0.039461091 4 6 0.028510184 0.000000000 0.039461091 5 1 0.000313904 0.000000000 0.000492768 6 1 0.000430929 0.000000000 0.000154398 7 1 0.000246379 0.000000000 -0.000348047 8 1 -0.000246379 0.000000000 -0.000348047 9 1 -0.000313904 0.000000000 0.000492768 10 1 -0.000430929 0.000000000 0.000154398 ------------------------------------------------------------------- Cartesian Forces: Max 0.039760211 RMS 0.017527208 Leave Link 716 at Fri Dec 5 11:31:24 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048416324 RMS 0.011929670 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 --- 0.00836 0.02080 0.02080 0.03230 0.03230 Eigenvalues --- 0.03230 0.03230 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.32939 0.35471 0.35471 0.35844 0.35844 Eigenvalues --- 0.35883 0.35883 0.63529 0.635291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 2.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02525839 RMS(Int)= 0.00003841 Iteration 2 RMS(Cart)= 0.00007584 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82458 0.00239 0.00000 0.00726 0.00726 2.83184 R2 2.48252 0.04842 0.00000 0.07621 0.07621 2.55873 R3 2.04917 -0.00058 0.00000 -0.00163 -0.00163 2.04754 R4 2.48252 0.04842 0.00000 0.07621 0.07621 2.55873 R5 2.04917 -0.00058 0.00000 -0.00163 -0.00163 2.04754 R6 2.04326 -0.00044 0.00000 -0.00123 -0.00123 2.04203 R7 2.04265 -0.00041 0.00000 -0.00115 -0.00115 2.04150 R8 2.04265 -0.00041 0.00000 -0.00115 -0.00115 2.04150 R9 2.04326 -0.00044 0.00000 -0.00123 -0.00123 2.04203 A1 2.20325 -0.00057 0.00000 -0.00258 -0.00258 2.20067 A2 2.00110 0.00020 0.00000 0.00078 0.00078 2.00188 A3 2.07884 0.00037 0.00000 0.00180 0.00180 2.08064 A4 2.20325 -0.00057 0.00000 -0.00258 -0.00258 2.20067 A5 2.00110 0.00020 0.00000 0.00078 0.00078 2.00188 A6 2.07884 0.00037 0.00000 0.00180 0.00180 2.08064 A7 2.12090 0.00009 0.00000 0.00056 0.00056 2.12146 A8 2.14293 0.00006 0.00000 0.00039 0.00039 2.14332 A9 2.01936 -0.00015 0.00000 -0.00095 -0.00095 2.01840 A10 2.14293 0.00006 0.00000 0.00039 0.00039 2.14332 A11 2.12090 0.00009 0.00000 0.00056 0.00056 2.12146 A12 2.01936 -0.00015 0.00000 -0.00095 -0.00095 2.01840 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.048416 0.000450 NO RMS Force 0.011930 0.000300 NO Maximum Displacement 0.043353 0.001800 NO RMS Displacement 0.025230 0.001200 NO Predicted change in Energy=-3.702996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 5 11:31:24 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 0.749273 0.000000 -0.565861 2 6 0 -0.749273 0.000000 -0.565861 3 6 0 -1.546847 0.000000 0.528330 4 6 0 1.546847 0.000000 0.528330 5 1 0 -1.202025 0.000000 -1.550245 6 1 0 -2.624053 0.000000 0.442827 7 1 0 1.157803 0.000000 1.536161 8 1 0 -1.157803 0.000000 1.536161 9 1 0 1.202025 0.000000 -1.550245 10 1 0 2.624053 0.000000 0.442827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498545 0.000000 3 C 2.543505 1.354023 0.000000 4 C 1.354023 2.543505 3.093693 0.000000 5 H 2.185538 1.083511 2.106982 3.446268 0.000000 6 H 3.520906 2.128909 1.080594 4.171776 2.448366 7 H 2.141353 2.838210 2.886321 1.080314 3.885188 8 H 2.838210 2.141353 1.080314 2.886321 3.086723 9 H 1.083511 2.185538 3.446268 2.106982 2.404050 10 H 2.128909 3.520906 4.171776 1.080594 4.314071 6 7 8 9 10 6 H 0.000000 7 H 3.936726 0.000000 8 H 1.829008 2.315605 0.000000 9 H 4.314071 3.086723 3.885188 0.000000 10 H 5.248106 1.829008 3.936726 2.448366 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Rotational constants (GHZ): 20.7293984 5.5909176 4.4033042 Leave Link 202 at Fri Dec 5 11:31:24 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 103.7674670674 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 Fri Dec 5 11:31:24 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 1.906D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Fri Dec 5 11:31:25 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 11:31:25 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= -153.328083532055 Leave Link 401 at Fri Dec 5 11:31:25 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 Fri Dec 5 11:31:26 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 Swap CI vectors ivec and ivec-1 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 -0.000207 UV 0.000000 TOTAL -153.101317 ITN= 1 MaxIt= 64 E= -153.1011104821 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1013345084 DE=-2.24D-04 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.1013377777 DE=-3.27D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.1013356566 DE= 2.12D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.1013349616 DE= 6.95D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -153.1013347812 DE= 1.80D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -153.1013347365 DE= 4.46D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -153.1013347256 DE= 1.10D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -153.1013347229 DE= 2.70D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8281744624 ( 3) 0.5675066 ( 4)-0.4957028 ( 5)-0.4235915 ( 9)-0.2627377 ( 11)-0.2382702 ( 12) 0.1920909 ( 16) 0.1757964 ( 10) 0.1559075 ( 18)-0.1245095 ( 17)-0.1155530 ( 1)-0.0722873 ( 20)-0.0281163 ( 15) 0.0000000 ( 14) 0.0000000 ( 6) 0.0000000 ( 7) 0.0000000 ( 13) 0.0000000 ( 19) 0.0000000 ( 2) 0.0000000 ( 8) 0.0000000 ( ( 2) EIGENVALUE -153.1013347222 ( 1) 0.9071323 ( 10) 0.2457077 ( 3)-0.2072315 ( 4)-0.1665615 ( 5)-0.1235066 ( 16)-0.0954022 ( 9)-0.0818158 ( 11)-0.0782160 ( 12)-0.0749786 ( 20) 0.0545749 ( 18)-0.0161421 ( 17)-0.0048152 ( 2) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( 6) 0.0000000 ( 8) 0.0000000 ( 7) 0.0000000 ( 19) 0.0000000 ( 13) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.186841D+01 2 0.323694D-13 0.181413D+01 3 0.452934D+00 -0.929210D-13 0.199278D+00 4 0.348130D-13 -0.369830D+00 0.630205D-14 0.118188D+00 Density Matrix for State 1 1 2 3 4 1 0.144941D+01 2 -0.133303D-13 0.955753D+00 3 -0.452934D+00 -0.894860D-13 0.113291D+01 4 0.308992D-12 0.369830D+00 0.679331D-13 0.461929D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.165891D+01 2 0.951957D-14 0.138494D+01 3 0.150706D-09 -0.912035D-13 0.666092D+00 4 0.171903D-12 -0.313742D-09 0.371176D-13 0.290058D+00 MCSCF converged. Leave Link 510 at Fri Dec 5 11:31:27 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 Fri Dec 5 11:31:28 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 Fri Dec 5 11:31:28 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= 0.2731603 Derivative Coupling -0.1083871055 0.0000000000 -0.0342180227 0.1083871055 0.0000000000 -0.0342180227 -0.0263874116 0.0000000000 0.0340300778 0.0263874116 0.0000000000 0.0340300778 0.0000681324 0.0000000000 -0.0000033526 0.0000133508 0.0000000000 0.0003461644 0.0001695043 0.0000000000 -0.0001548670 -0.0001695043 0.0000000000 -0.0001548670 -0.0000681324 0.0000000000 -0.0000033526 -0.0000133508 0.0000000000 0.0003461644 Unscaled Gradient Difference -0.2109394819 0.0000000000 -0.1837064513 0.2109394819 0.0000000000 -0.1837064513 -0.1335866820 0.0000000000 0.1838111352 0.1335866820 0.0000000000 0.1838111352 0.0015478296 0.0000000000 0.0018821115 0.0029614671 0.0000000000 0.0008700798 0.0014843768 0.0000000000 -0.0028568753 -0.0014843768 0.0000000000 -0.0028568753 -0.0015478296 0.0000000000 0.0018821115 -0.0029614671 0.0000000000 0.0008700798 Gradient of iOther State 0.2125179704 0.0000000000 0.1777711793 -0.2125179704 0.0000000000 0.1777711793 0.1300713554 0.0000000000 -0.1793354306 -0.1300713554 0.0000000000 -0.1793354306 -0.0002859533 0.0000000000 -0.0021726130 -0.0027833335 0.0000000000 0.0005586780 -0.0001544093 0.0000000000 0.0031781864 0.0001544093 0.0000000000 0.0031781864 0.0002859533 0.0000000000 -0.0021726130 0.0027833335 0.0000000000 0.0005586780 Gradient of iVec State. 0.0015784884 0.0000000000 -0.0059352720 -0.0015784884 0.0000000000 -0.0059352720 -0.0035153266 0.0000000000 0.0044757046 0.0035153266 0.0000000000 0.0044757046 0.0012618763 0.0000000000 -0.0002905015 0.0001781336 0.0000000000 0.0014287578 0.0013299676 0.0000000000 0.0003213110 -0.0013299676 0.0000000000 0.0003213110 -0.0012618763 0.0000000000 -0.0002905015 -0.0001781336 0.0000000000 0.0014287578 The angle between DerCp and UGrDif has cos= 0.889 and it is: 0.476 rad or : 27.29 degrees. The length**2 of DerCp is:0.0295 and GrDif is:0.2598 But the length of DerCp is:0.1719 and GrDif is:0.5097 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1719) and UGrDif(L=0.5097) is 27.29 degs Angle of Force (L=0.0123) and UGrDif(L=0.5097) is 49.09 degs Angle of Force (L=0.0123) and DerCp (L=0.1719) is 74.77 degs Angle of UGrDif(L=0.5097) and DerCp (L=0.1719) is 27.29 degs Angle of UGrDif(L=0.5097) and Force (L=0.0036) is 90.00 degs Angle of Dercpl(L=0.1719) and Force (L=0.0036) is 90.00 degs Projected Gradient of iVec State. 0.0000025079 0.0000000000 -0.0007650628 -0.0000025079 0.0000000000 -0.0007650628 0.0000806925 0.0000000000 -0.0007200055 -0.0000806925 0.0000000000 -0.0007200055 0.0011943756 0.0000000000 -0.0003819523 0.0000362626 0.0000000000 0.0014242869 0.0012765596 0.0000000000 0.0004427336 -0.0012765596 0.0000000000 0.0004427336 -0.0011943756 0.0000000000 -0.0003819523 -0.0000362626 0.0000000000 0.0014242869 Projected Ivec Gradient: RMS= 0.00066 MAX= 0.00142 Leave Link 1003 at Fri Dec 5 11:31:30 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 -0.001578488 0.000000000 0.005935272 2 6 0.001578488 0.000000000 0.005935272 3 6 0.003515327 0.000000000 -0.004475705 4 6 -0.003515327 0.000000000 -0.004475705 5 1 -0.001261876 0.000000000 0.000290501 6 1 -0.000178134 0.000000000 -0.001428758 7 1 -0.001329968 0.000000000 -0.000321311 8 1 0.001329968 0.000000000 -0.000321311 9 1 0.001261876 0.000000000 0.000290501 10 1 0.000178134 0.000000000 -0.001428758 ------------------------------------------------------------------- Cartesian Forces: Max 0.005935272 RMS 0.002246930 Leave Link 716 at Fri Dec 5 11:31:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007780216 RMS 0.002246082 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 --- 0.00836 0.02081 0.02081 0.03230 0.03230 Eigenvalues --- 0.03230 0.03230 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21947 0.22000 Eigenvalues --- 0.32973 0.35471 0.35476 0.35844 0.35847 Eigenvalues --- 0.35883 0.35886 0.63529 0.742381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 35.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01190375 RMS(Int)= 0.00002845 Iteration 2 RMS(Cart)= 0.00003532 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83184 -0.00498 0.00000 -0.01285 -0.01285 2.81899 R2 2.55873 -0.00778 0.00000 -0.00910 -0.00910 2.54963 R3 2.04754 0.00026 0.00000 0.00061 0.00061 2.04815 R4 2.55873 -0.00778 0.00000 -0.00910 -0.00910 2.54963 R5 2.04754 0.00026 0.00000 0.00061 0.00061 2.04815 R6 2.04203 0.00029 0.00000 0.00067 0.00067 2.04270 R7 2.04150 0.00018 0.00000 0.00041 0.00041 2.04191 R8 2.04150 0.00018 0.00000 0.00041 0.00041 2.04191 R9 2.04203 0.00029 0.00000 0.00067 0.00067 2.04270 A1 2.20067 -0.00097 0.00000 -0.00383 -0.00383 2.19684 A2 2.00188 0.00178 0.00000 0.00887 0.00887 2.01075 A3 2.08064 -0.00081 0.00000 -0.00504 -0.00504 2.07560 A4 2.20067 -0.00097 0.00000 -0.00383 -0.00383 2.19684 A5 2.00188 0.00178 0.00000 0.00887 0.00887 2.01075 A6 2.08064 -0.00081 0.00000 -0.00504 -0.00504 2.07560 A7 2.12146 -0.00100 0.00000 -0.00534 -0.00534 2.11612 A8 2.14332 -0.00089 0.00000 -0.00475 -0.00475 2.13858 A9 2.01840 0.00188 0.00000 0.01008 0.01008 2.02848 A10 2.14332 -0.00089 0.00000 -0.00475 -0.00475 2.13858 A11 2.12146 -0.00100 0.00000 -0.00534 -0.00534 2.11612 A12 2.01840 0.00188 0.00000 0.01008 0.01008 2.02848 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007780 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.036141 0.001800 NO RMS Displacement 0.011899 0.001200 NO Predicted change in Energy=-1.553641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 5 11:31:30 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 0.745873 0.000000 -0.565135 2 6 0 -0.745873 0.000000 -0.565135 3 6 0 -1.536429 0.000000 0.528200 4 6 0 1.536429 0.000000 0.528200 5 1 0 -1.207472 0.000000 -1.545757 6 1 0 -2.613861 0.000000 0.441047 7 1 0 1.138678 0.000000 1.532858 8 1 0 -1.138678 0.000000 1.532858 9 1 0 1.207472 0.000000 -1.545757 10 1 0 2.613861 0.000000 0.441047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491746 0.000000 3 C 2.530669 1.349207 0.000000 4 C 1.349207 2.530669 3.072858 0.000000 5 H 2.185675 1.083832 2.099883 3.439519 0.000000 6 H 3.507166 2.121740 1.080951 4.151205 2.434197 7 H 2.134449 2.820126 2.857540 1.080530 3.870696 8 H 2.820126 2.134449 1.080530 2.857540 3.079383 9 H 1.083832 2.185675 3.439519 2.099883 2.414945 10 H 2.121740 3.507166 4.151205 1.080951 4.306968 6 7 8 9 10 6 H 0.000000 7 H 3.908145 0.000000 8 H 1.835270 2.277355 0.000000 9 H 4.306968 3.079383 3.870696 0.000000 10 H 5.227721 1.835270 3.908145 2.434197 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Rotational constants (GHZ): 20.7930139 5.6574194 4.4473676 Leave Link 202 at Fri Dec 5 11:31:30 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 104.1311200524 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 Fri Dec 5 11:31:30 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 1.880D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Fri Dec 5 11:31:30 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 11:31:30 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= -153.329367131958 Leave Link 401 at Fri Dec 5 11:31:31 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 Fri Dec 5 11:31:32 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 Swap CI vectors ivec and ivec-1 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 -0.000017 UV 0.000000 TOTAL -153.101505 ITN= 1 MaxIt= 64 E= -153.1014875930 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1014944696 DE=-6.88D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.1014939832 DE= 4.86D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.1014938890 DE= 9.42D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.1014938965 DE=-7.42D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8252256929 ( 3) 0.5685721 ( 4)-0.4979298 ( 5)-0.4246585 ( 9)-0.2606970 ( 11)-0.2363883 ( 12) 0.1896671 ( 16) 0.1735800 ( 10) 0.1558357 ( 18)-0.1233386 ( 17)-0.1141671 ( 1)-0.0720858 ( 20)-0.0279862 ( 2) 0.0000000 ( 6) 0.0000000 ( 15) 0.0000000 ( 19) 0.0000000 ( 8) 0.0000000 ( 13) 0.0000000 ( 7) 0.0000000 ( 14) 0.0000000 ( ( 2) EIGENVALUE -153.1014939078 ( 1) 0.9084206 ( 10) 0.2434155 ( 3)-0.2063283 ( 4)-0.1661205 ( 5)-0.1230463 ( 16)-0.0943412 ( 9)-0.0810853 ( 11)-0.0775447 ( 12)-0.0746980 ( 20) 0.0536137 ( 18)-0.0158086 ( 17)-0.0045520 ( 13) 0.0000000 ( 7) 0.0000000 ( 2) 0.0000000 ( 6) 0.0000000 ( 15) 0.0000000 ( 8) 0.0000000 ( 14) 0.0000000 ( 19) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187058D+01 2 0.313426D-13 0.181659D+01 3 0.452273D+00 -0.462474D-13 0.196760D+00 4 0.439301D-13 -0.368768D+00 0.115131D-13 0.116068D+00 Density Matrix for State 1 1 2 3 4 1 0.145277D+01 2 0.109682D-13 0.956074D+00 3 -0.452272D+00 0.127641D-13 0.113351D+01 4 0.933714D-13 0.368770D+00 -0.351482D-13 0.457637D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166168D+01 2 0.211554D-13 0.138633D+01 3 0.629614D-06 -0.167416D-13 0.665137D+00 4 0.686508D-13 0.827329D-06 -0.118176D-13 0.286853D+00 MCSCF converged. Leave Link 510 at Fri Dec 5 11:31:33 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 Fri Dec 5 11:31:33 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 Fri Dec 5 11:31:33 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= 0.2762682 Derivative Coupling -0.1101561901 0.0000000000 -0.0349328004 0.1101561901 0.0000000000 -0.0349328004 -0.0267917561 0.0000000000 0.0347442333 0.0267917561 0.0000000000 0.0347442333 0.0000654844 0.0000000000 -0.0000163376 0.0000067947 0.0000000000 0.0003554343 0.0001728157 0.0000000000 -0.0001505296 -0.0001728157 0.0000000000 -0.0001505296 -0.0000654844 0.0000000000 -0.0000163376 -0.0000067947 0.0000000000 0.0003554343 Unscaled Gradient Difference -0.2124086000 0.0000000000 -0.1856458087 0.2124086000 0.0000000000 -0.1856458087 -0.1338382888 0.0000000000 0.1857649650 0.1338382888 0.0000000000 0.1857649650 0.0015726748 0.0000000000 0.0018294940 0.0029582504 0.0000000000 0.0008968584 0.0015302197 0.0000000000 -0.0028455087 -0.0015302197 0.0000000000 -0.0028455087 -0.0015726748 0.0000000000 0.0018294940 -0.0029582504 0.0000000000 0.0008968584 Gradient of iOther State 0.2117311266 0.0000000000 0.1851180378 -0.2117311266 0.0000000000 0.1851180378 0.1337678713 0.0000000000 -0.1853651971 -0.1337678713 0.0000000000 -0.1853651971 -0.0013796865 0.0000000000 -0.0020155509 -0.0031420794 0.0000000000 -0.0008064465 -0.0016287410 0.0000000000 0.0030691566 0.0016287410 0.0000000000 0.0030691566 0.0013796865 0.0000000000 -0.0020155509 0.0031420794 0.0000000000 -0.0008064465 Gradient of iVec State. -0.0006774734 0.0000000000 -0.0005277709 0.0006774734 0.0000000000 -0.0005277709 -0.0000704175 0.0000000000 0.0003997679 0.0000704175 0.0000000000 0.0003997679 0.0001929883 0.0000000000 -0.0001860568 -0.0001838290 0.0000000000 0.0000904119 -0.0000985213 0.0000000000 0.0002236479 0.0000985213 0.0000000000 0.0002236479 -0.0001929883 0.0000000000 -0.0001860568 0.0001838290 0.0000000000 0.0000904119 The angle between DerCp and UGrDif has cos= 0.889 and it is: 0.476 rad or : 27.27 degrees. The length**2 of DerCp is:0.0306 and GrDif is:0.2641 But the length of DerCp is:0.1748 and GrDif is:0.5139 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1748) and UGrDif(L=0.5139) is 27.27 degs Angle of Force (L=0.0015) and UGrDif(L=0.5139) is 30.64 degs Angle of Force (L=0.0015) and DerCp (L=0.1748) is 31.91 degs Angle of UGrDif(L=0.5139) and DerCp (L=0.1748) is 27.27 degs Angle of UGrDif(L=0.5139) and Force (L= NaN ) is NaN degs Angle of Dercpl(L=0.1748) and Force (L= NaN ) is NaN degs Projected Gradient of iVec State. NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Projected Ivec Gradient: RMS= NaN MAX= NaN Leave Link 1003 at Fri Dec 5 11:31:35 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 0.000677473 0.000000000 0.000527771 2 6 -0.000677473 0.000000000 0.000527771 3 6 0.000070417 0.000000000 -0.000399768 4 6 -0.000070417 0.000000000 -0.000399768 5 1 -0.000192988 0.000000000 0.000186057 6 1 0.000183829 0.000000000 -0.000090412 7 1 0.000098521 0.000000000 -0.000223648 8 1 -0.000098521 0.000000000 -0.000223648 9 1 0.000192988 0.000000000 0.000186057 10 1 -0.000183829 0.000000000 -0.000090412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677473 RMS 0.000267811 Leave Link 716 at Fri Dec 5 11:31:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000714737 RMS 0.000282238 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 --- 0.00836 0.02073 0.02073 0.03230 0.03230 Eigenvalues --- 0.03230 0.03230 0.14751 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16184 0.22000 0.22842 Eigenvalues --- 0.34949 0.35471 0.35529 0.35844 0.35858 Eigenvalues --- 0.35883 0.36906 0.63529 0.695171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 26.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00362722 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81899 0.00071 0.00000 0.00194 0.00194 2.82093 R2 2.54963 -0.00067 0.00000 -0.00122 -0.00122 2.54842 R3 2.04815 -0.00009 0.00000 -0.00023 -0.00023 2.04791 R4 2.54963 -0.00067 0.00000 -0.00122 -0.00122 2.54842 R5 2.04815 -0.00009 0.00000 -0.00023 -0.00023 2.04791 R6 2.04270 -0.00018 0.00000 -0.00048 -0.00048 2.04222 R7 2.04191 -0.00024 0.00000 -0.00068 -0.00068 2.04123 R8 2.04191 -0.00024 0.00000 -0.00068 -0.00068 2.04123 R9 2.04270 -0.00018 0.00000 -0.00048 -0.00048 2.04222 A1 2.19684 0.00048 0.00000 0.00212 0.00212 2.19896 A2 2.01075 0.00002 0.00000 0.00071 0.00071 2.01146 A3 2.07560 -0.00050 0.00000 -0.00283 -0.00283 2.07277 A4 2.19684 0.00048 0.00000 0.00212 0.00212 2.19896 A5 2.01075 0.00002 0.00000 0.00071 0.00071 2.01146 A6 2.07560 -0.00050 0.00000 -0.00283 -0.00283 2.07277 A7 2.11612 -0.00015 0.00000 -0.00104 -0.00104 2.11508 A8 2.13858 0.00008 0.00000 0.00044 0.00044 2.13902 A9 2.02848 0.00007 0.00000 0.00061 0.00061 2.02909 A10 2.13858 0.00008 0.00000 0.00044 0.00044 2.13902 A11 2.11612 -0.00015 0.00000 -0.00104 -0.00104 2.11508 A12 2.02848 0.00007 0.00000 0.00061 0.00061 2.02909 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.009743 0.001800 NO RMS Displacement 0.003625 0.001200 NO Predicted change in Energy=-4.455910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 5 11:31:35 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 0.746387 0.000000 -0.563363 2 6 0 -0.746387 0.000000 -0.563363 3 6 0 -1.538882 0.000000 0.527773 4 6 0 1.538882 0.000000 0.527773 5 1 0 -1.208634 0.000000 -1.543542 6 1 0 -2.615777 0.000000 0.437232 7 1 0 1.143833 0.000000 1.533112 8 1 0 -1.143833 0.000000 1.533112 9 1 0 1.208634 0.000000 -1.543542 10 1 0 2.615777 0.000000 0.437232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492774 0.000000 3 C 2.532396 1.348564 0.000000 4 C 1.348564 2.532396 3.077763 0.000000 5 H 2.186974 1.083708 2.097478 3.440812 0.000000 6 H 3.507897 2.120333 1.080695 4.155645 2.429716 7 H 2.133816 2.822789 2.864902 1.080171 3.872971 8 H 2.822789 2.133816 1.080171 2.864902 3.077336 9 H 1.083708 2.186974 3.440812 2.097478 2.417267 10 H 2.120333 3.507897 4.155645 1.080695 4.306923 6 7 8 9 10 6 H 0.000000 7 H 3.916072 0.000000 8 H 1.835094 2.287667 0.000000 9 H 4.306923 3.077336 3.872971 0.000000 10 H 5.231555 1.835094 3.916072 2.429716 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Rotational constants (GHZ): 20.8597670 5.6416940 4.4406768 Leave Link 202 at Fri Dec 5 11:31:35 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 104.1127725755 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 Fri Dec 5 11:31:36 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 1.878D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Fri Dec 5 11:31:36 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 11:31:36 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 Fri Dec 5 11:31:37 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 Fri Dec 5 11:31:38 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 Swap CI vectors ivec and ivec-1 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 -0.000003 UV 0.000000 TOTAL -153.101497 ITN= 1 MaxIt= 64 E= -153.1014945734 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1014966191 DE=-2.05D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.1014968393 DE=-2.20D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.1014968920 DE=-5.27D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.1014969114 DE=-1.94D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -153.1014969187 DE=-7.28D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8245166403 ( 3) 0.5683800 ( 4)-0.4981066 ( 5)-0.4244520 ( 9)-0.2607053 ( 11)-0.2363001 ( 12) 0.1898235 ( 16) 0.1739031 ( 10) 0.1556510 ( 18)-0.1233951 ( 17)-0.1141881 ( 1)-0.0729051 ( 20)-0.0280456 ( 2) 0.0000000 ( 6) 0.0000000 ( 13) 0.0000000 ( 15) 0.0000000 ( 8) 0.0000000 ( 7) 0.0000000 ( 14) 0.0000000 ( 19) 0.0000000 ( ( 2) EIGENVALUE -153.1014969213 ( 1) 0.9084687 ( 10) 0.2433205 ( 3)-0.2056908 ( 4)-0.1666745 ( 5)-0.1233447 ( 16)-0.0942540 ( 9)-0.0811092 ( 11)-0.0775727 ( 12)-0.0745846 ( 20) 0.0535093 ( 18)-0.0158197 ( 17)-0.0045135 ( 7) 0.0000000 ( 6) 0.0000000 ( 2) 0.0000000 ( 13) 0.0000000 ( 14) 0.0000000 ( 8) 0.0000000 ( 15) 0.0000000 ( 19) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187051D+01 2 0.414553D-13 0.181712D+01 3 0.453717D+00 -0.728799D-13 0.196340D+00 4 0.418635D-13 -0.369699D+00 0.183879D-13 0.116032D+00 Density Matrix for State 1 1 2 3 4 1 0.145233D+01 2 -0.579916D-13 0.956728D+00 3 -0.453717D+00 0.168965D-12 0.113329D+01 4 -0.354166D-12 0.369699D+00 -0.210206D-13 0.457645D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166142D+01 2 -0.826815D-14 0.138692D+01 3 -0.416625D-08 0.480427D-13 0.664817D+00 4 -0.156151D-12 -0.176208D-07 -0.131636D-14 0.286838D+00 MCSCF converged. Leave Link 510 at Fri Dec 5 11:31:39 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 Fri Dec 5 11:31:39 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 Fri Dec 5 11:31:40 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= 0.2769803 Derivative Coupling -0.1099101532 0.0000000000 -0.0347518059 0.1099101532 0.0000000000 -0.0347518059 -0.0267534668 0.0000000000 0.0345577775 0.0267534668 0.0000000000 0.0345577775 0.0000641026 0.0000000000 -0.0000165724 -0.0000001081 0.0000000000 0.0003565117 0.0001714353 0.0000000000 -0.0001459109 -0.0001714353 0.0000000000 -0.0001459109 -0.0000641026 0.0000000000 -0.0000165724 0.0000001081 0.0000000000 0.0003565117 Unscaled Gradient Difference -0.2131904591 0.0000000000 -0.1857010912 0.2131904591 0.0000000000 -0.1857010912 -0.1345131010 -0.0000000001 0.1858255808 0.1345131010 0.0000000001 0.1858255808 0.0015775001 0.0000000000 0.0018189483 0.0029577131 0.0000000000 0.0009130202 0.0015275752 0.0000000000 -0.0028564581 -0.0015275752 0.0000000000 -0.0028564581 -0.0015775001 0.0000000000 0.0018189483 -0.0029577131 0.0000000000 0.0009130202 Gradient of iOther State 0.2134061686 0.0000000000 0.1857994196 -0.2134061686 0.0000000000 0.1857994196 0.1344343703 0.0000000000 -0.1858899254 -0.1344343703 0.0000000000 -0.1858899254 -0.0016492351 0.0000000000 -0.0017192845 -0.0029104395 0.0000000000 -0.0009109482 -0.0015107097 0.0000000000 0.0027207386 0.0015107097 0.0000000000 0.0027207386 0.0016492351 0.0000000000 -0.0017192845 0.0029104395 0.0000000000 -0.0009109482 Gradient of iVec State. 0.0002157095 0.0000000000 0.0000983284 -0.0002157095 0.0000000000 0.0000983284 -0.0000787306 0.0000000000 -0.0000643447 0.0000787306 0.0000000000 -0.0000643447 -0.0000717350 0.0000000000 0.0000996638 0.0000472736 0.0000000000 0.0000020719 0.0000168655 0.0000000000 -0.0001357194 -0.0000168655 0.0000000000 -0.0001357194 0.0000717350 0.0000000000 0.0000996638 -0.0000472736 0.0000000000 0.0000020719 The angle between DerCp and UGrDif has cos= 0.889 and it is: 0.476 rad or : 27.25 degrees. The length**2 of DerCp is:0.0304 and GrDif is:0.2652 But the length of DerCp is:0.1743 and GrDif is:0.5149 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1743) and UGrDif(L=0.5149) is 27.25 degs Angle of Force (L=0.0005) and UGrDif(L=0.5149) is 123.87 degs Angle of Force (L=0.0005) and DerCp (L=0.1743) is 133.60 degs Angle of UGrDif(L=0.5149) and DerCp (L=0.1743) is 27.25 degs Angle of UGrDif(L=0.5149) and Force (L= NaN ) is NaN degs Angle of Dercpl(L=0.1743) and Force (L= NaN ) is NaN degs Projected Gradient of iVec State. NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Projected Ivec Gradient: RMS= NaN MAX= NaN Leave Link 1003 at Fri Dec 5 11:31:41 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 -0.000215710 0.000000000 -0.000098328 2 6 0.000215710 0.000000000 -0.000098328 3 6 0.000078731 0.000000000 0.000064345 4 6 -0.000078731 0.000000000 0.000064345 5 1 0.000071735 0.000000000 -0.000099664 6 1 -0.000047274 0.000000000 -0.000002072 7 1 -0.000016865 0.000000000 0.000135719 8 1 0.000016865 0.000000000 0.000135719 9 1 -0.000071735 0.000000000 -0.000099664 10 1 0.000047274 0.000000000 -0.000002072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215710 RMS 0.000082688 Leave Link 716 at Fri Dec 5 11:31:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000335767 RMS 0.000097479 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 1 2 3 4 Eigenvalues --- 0.00836 0.02071 0.02071 0.03230 0.03230 Eigenvalues --- 0.03230 0.03230 0.14936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16150 0.16539 0.22000 0.23770 Eigenvalues --- 0.35079 0.35471 0.35534 0.35841 0.35844 Eigenvalues --- 0.35883 0.43982 0.63529 0.663791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 23.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070542 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82093 -0.00034 0.00000 -0.00066 -0.00066 2.82027 R2 2.54842 0.00013 0.00000 0.00018 0.00018 2.54860 R3 2.04791 0.00006 0.00000 0.00012 0.00012 2.04803 R4 2.54842 0.00013 0.00000 0.00018 0.00018 2.54860 R5 2.04791 0.00006 0.00000 0.00012 0.00012 2.04803 R6 2.04222 0.00005 0.00000 0.00009 0.00009 2.04231 R7 2.04123 0.00013 0.00000 0.00027 0.00027 2.04149 R8 2.04123 0.00013 0.00000 0.00027 0.00027 2.04149 R9 2.04222 0.00005 0.00000 0.00009 0.00009 2.04231 A1 2.19896 -0.00015 0.00000 -0.00045 -0.00045 2.19851 A2 2.01146 -0.00004 0.00000 -0.00031 -0.00031 2.01115 A3 2.07277 0.00018 0.00000 0.00076 0.00076 2.07353 A4 2.19896 -0.00015 0.00000 -0.00045 -0.00045 2.19851 A5 2.01146 -0.00004 0.00000 -0.00031 -0.00031 2.01115 A6 2.07277 0.00018 0.00000 0.00076 0.00076 2.07353 A7 2.11508 -0.00002 0.00000 -0.00008 -0.00008 2.11500 A8 2.13902 0.00004 0.00000 0.00025 0.00025 2.13927 A9 2.02909 -0.00002 0.00000 -0.00017 -0.00017 2.02892 A10 2.13902 0.00004 0.00000 0.00025 0.00025 2.13927 A11 2.11508 -0.00002 0.00000 -0.00008 -0.00008 2.11500 A12 2.02909 -0.00002 0.00000 -0.00017 -0.00017 2.02892 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001629 0.001800 YES RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-4.160285D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.3486 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0837 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3486 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.0837 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0802 -DE/DX = 0.0001 ! ! R8 R(4,7) 1.0802 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.991 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 115.2483 -DE/DX = 0.0 ! ! A3 A(4,1,9) 118.7607 -DE/DX = 0.0002 ! ! A4 A(1,2,3) 125.991 -DE/DX = -0.0001 ! ! A5 A(1,2,5) 115.2483 -DE/DX = 0.0 ! ! A6 A(3,2,5) 118.7607 -DE/DX = 0.0002 ! ! A7 A(2,3,6) 121.1851 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.5566 -DE/DX = 0.0 ! ! A9 A(6,3,8) 116.2583 -DE/DX = 0.0 ! ! A10 A(1,4,7) 122.5566 -DE/DX = 0.0 ! ! A11 A(1,4,10) 121.1851 -DE/DX = 0.0 ! ! A12 A(7,4,10) 116.2583 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,4,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D12 D(5,2,3,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 3 0.018 Angstoms. Leave Link 103 at Fri Dec 5 11:31:41 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 0.746387 0.000000 -0.563363 2 6 0 -0.746387 0.000000 -0.563363 3 6 0 -1.538882 0.000000 0.527773 4 6 0 1.538882 0.000000 0.527773 5 1 0 -1.208634 0.000000 -1.543542 6 1 0 -2.615777 0.000000 0.437232 7 1 0 1.143833 0.000000 1.533112 8 1 0 -1.143833 0.000000 1.533112 9 1 0 1.208634 0.000000 -1.543542 10 1 0 2.615777 0.000000 0.437232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492774 0.000000 3 C 2.532396 1.348564 0.000000 4 C 1.348564 2.532396 3.077763 0.000000 5 H 2.186974 1.083708 2.097478 3.440812 0.000000 6 H 3.507897 2.120333 1.080695 4.155645 2.429716 7 H 2.133816 2.822789 2.864902 1.080171 3.872971 8 H 2.822789 2.133816 1.080171 2.864902 3.077336 9 H 1.083708 2.186974 3.440812 2.097478 2.417267 10 H 2.120333 3.507897 4.155645 1.080695 4.306923 6 7 8 9 10 6 H 0.000000 7 H 3.916072 0.000000 8 H 1.835094 2.287667 0.000000 9 H 4.306923 3.077336 3.872971 0.000000 10 H 5.231555 1.835094 3.916072 2.429716 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Rotational constants (GHZ): 20.8597670 5.6416940 4.4406768 Leave Link 202 at Fri Dec 5 11:31:41 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 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0.00009 0.08549 22 6 H 1S -0.00004 -0.00001 -0.00485 -0.00490 0.05905 23 7 H 1S 0.00010 -0.00012 0.00491 -0.00480 0.06592 24 8 H 1S -0.00010 -0.00012 -0.00491 -0.00480 0.06592 25 9 H 1S -0.00495 -0.00489 -0.00020 0.00009 0.08549 26 10 H 1S 0.00004 -0.00001 0.00485 -0.00490 0.05905 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 0.09996 0.08876 -0.09884 0.00965 0.01002 2 2S -0.26644 -0.26803 0.30739 -0.02102 -0.03208 3 2PX -0.12517 0.13645 0.12451 -0.21646 0.20834 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.07313 0.14270 -0.09463 -0.26791 -0.21353 6 2 C 1S -0.09996 0.08876 0.09884 0.00965 0.01002 7 2S 0.26644 -0.26803 -0.30739 -0.02102 -0.03208 8 2PX -0.12517 -0.13645 0.12451 0.21646 -0.20834 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.07313 0.14270 0.09463 -0.26791 -0.21353 11 3 C 1S -0.14361 -0.11433 -0.06932 0.00475 -0.01323 12 2S 0.38763 0.33589 0.22583 0.00114 0.04404 13 2PX 0.02983 -0.05247 -0.08677 -0.08760 -0.26490 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.06513 0.07726 0.21411 0.34725 -0.10162 16 4 C 1S 0.14361 -0.11433 0.06932 0.00475 -0.01323 17 2S -0.38763 0.33589 -0.22583 0.00114 0.04404 18 2PX 0.02983 0.05247 -0.08677 0.08760 0.26490 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.06513 0.07726 -0.21411 0.34725 -0.10162 21 5 H 1S 0.07882 -0.13853 -0.22226 0.12115 0.19770 22 6 H 1S 0.11190 0.15100 0.14062 0.04731 0.22295 23 7 H 1S -0.09876 0.15942 -0.20074 0.25697 -0.13088 24 8 H 1S 0.09876 0.15942 0.20074 0.25697 -0.13088 25 9 H 1S -0.07882 -0.13853 0.22226 0.12115 0.19770 26 10 H 1S -0.11190 0.15100 -0.14062 0.04731 0.22295 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 0.01134 -0.02505 0.02029 0.00000 0.00000 2 2S -0.05709 0.07749 -0.08411 0.00000 0.00000 3 2PX 0.01998 0.00063 0.39722 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.53524 -0.33430 5 2PZ 0.32213 0.18970 -0.10171 0.00000 0.00000 6 2 C 1S -0.01134 0.02505 0.02029 0.00000 0.00000 7 2S 0.05709 -0.07749 -0.08411 0.00000 0.00000 8 2PX 0.01998 0.00063 -0.39722 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.53524 0.33430 10 2PZ -0.32213 -0.18970 -0.10171 0.00000 0.00000 11 3 C 1S 0.01952 0.01099 -0.00615 0.00000 0.00000 12 2S -0.06160 -0.03053 0.01317 0.00000 0.00000 13 2PX 0.01470 -0.38682 0.25330 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 0.28882 0.57258 15 2PZ 0.32882 -0.04968 0.05085 0.00000 0.00000 16 4 C 1S -0.01952 -0.01099 -0.00615 0.00000 0.00000 17 2S 0.06160 0.03053 0.01317 0.00000 0.00000 18 2PX 0.01470 -0.38682 -0.25330 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.28882 -0.57258 20 2PZ -0.32882 0.04968 0.05085 0.00000 0.00000 21 5 H 1S 0.31660 0.10898 0.23738 0.00000 0.00000 22 6 H 1S -0.08048 0.32943 -0.27048 0.00000 0.00000 23 7 H 1S -0.26994 0.16605 0.18907 0.00000 0.00000 24 8 H 1S 0.26994 -0.16605 0.18907 0.00000 0.00000 25 9 H 1S -0.31660 -0.10898 0.23738 0.00000 0.00000 26 10 H 1S 0.08048 -0.32943 -0.27048 0.00000 0.00000 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 0.00000 0.00000 0.06743 0.08981 -0.10981 2 2S 0.00000 0.00000 -0.41973 -0.59349 0.80135 3 2PX 0.00000 0.00000 -0.16948 0.21019 0.50189 4 2PY -0.40201 0.73076 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.45651 0.23470 0.39707 6 2 C 1S 0.00000 0.00000 0.06743 -0.08981 -0.10981 7 2S 0.00000 0.00000 -0.41973 0.59349 0.80135 8 2PX 0.00000 0.00000 0.16948 0.21019 -0.50189 9 2PY -0.40201 -0.73076 0.00000 0.00000 0.00000 10 2PZ 0.00000 0.00000 0.45651 -0.23470 0.39707 11 3 C 1S 0.00000 0.00000 0.01279 -0.09419 0.07276 12 2S 0.00000 0.00000 -0.09086 0.63044 -0.52805 13 2PX 0.00000 0.00000 0.30972 -0.36402 -0.33476 14 2PY 0.66533 0.45216 0.00000 0.00000 0.00000 15 2PZ 0.00000 0.00000 0.24546 0.34533 0.75282 16 4 C 1S 0.00000 0.00000 0.01279 0.09419 0.07276 17 2S 0.00000 0.00000 -0.09086 -0.63044 -0.52805 18 2PX 0.00000 0.00000 -0.30972 -0.36402 0.33476 19 2PY 0.66533 -0.45216 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24546 -0.34533 0.75282 21 5 H 1S 0.00000 0.00000 0.72803 -0.37354 -0.17545 22 6 H 1S 0.00000 0.00000 0.38573 -0.57120 0.00439 23 7 H 1S 0.00000 0.00000 -0.31608 0.50509 -0.21077 24 8 H 1S 0.00000 0.00000 -0.31608 -0.50509 -0.21077 25 9 H 1S 0.00000 0.00000 0.72803 0.37354 -0.17545 26 10 H 1S 0.00000 0.00000 0.38573 0.57120 0.00439 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 0.09040 -0.14472 -0.02812 0.02338 -0.04012 2 2S -0.53215 0.90431 0.16147 -0.14736 0.33523 3 2PX 0.59671 0.06766 0.10274 -0.16112 0.54426 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.17215 -0.17952 0.16077 0.48604 0.80137 6 2 C 1S -0.09040 0.14472 -0.02812 0.02338 0.04012 7 2S 0.53215 -0.90431 0.16147 -0.14736 -0.33523 8 2PX 0.59671 0.06766 -0.10274 0.16112 0.54426 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.17215 0.17952 0.16077 0.48604 -0.80137 11 3 C 1S 0.03415 -0.11168 0.15269 -0.00089 -0.07110 12 2S -0.20283 0.70827 -0.97139 -0.00962 0.56158 13 2PX 0.36969 0.16979 0.07523 -0.71702 0.40878 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ 0.29973 0.07867 -0.31242 -0.21241 -0.63834 16 4 C 1S -0.03415 0.11168 0.15269 -0.00089 0.07110 17 2S 0.20283 -0.70827 -0.97139 -0.00962 -0.56158 18 2PX 0.36969 0.16979 -0.07523 0.71702 0.40878 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.29973 -0.07867 -0.31242 -0.21241 0.63834 21 5 H 1S 0.12725 0.64818 -0.00457 0.46718 -0.21919 22 6 H 1S 0.54073 -0.19341 0.53598 -0.60055 0.05334 23 7 H 1S 0.34767 0.51882 0.68346 0.35894 -0.12551 24 8 H 1S -0.34767 -0.51882 0.68346 0.35894 0.12551 25 9 H 1S -0.12725 -0.64818 -0.00457 0.46718 0.21919 26 10 H 1S -0.54073 0.19341 0.53598 -0.60055 -0.05334 26 V EIGENVALUES -- 0.00000 1 1 C 1S -0.02654 2 2S 0.16400 3 2PX -0.70205 4 2PY 0.00000 5 2PZ 0.42768 6 2 C 1S 0.02654 7 2S -0.16400 8 2PX -0.70205 9 2PY 0.00000 10 2PZ -0.42768 11 3 C 1S -0.00930 12 2S 0.06458 13 2PX 0.52335 14 2PY 0.00000 15 2PZ 0.39615 16 4 C 1S 0.00930 17 2S -0.06458 18 2PX 0.52335 19 2PY 0.00000 20 2PZ -0.39615 21 5 H 1S -0.43025 22 6 H 1S 0.38023 23 7 H 1S 0.45893 24 8 H 1S -0.45893 25 9 H 1S 0.43025 26 10 H 1S -0.38023 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.06978 2 2S -0.21228 0.80927 3 2PX -0.00180 -0.01676 0.59715 4 2PY 0.00000 0.00000 0.00000 0.82532 5 2PZ 0.00040 -0.02066 -0.00883 0.00000 0.60976 6 2 C 1S 0.02063 -0.05711 0.10303 0.00000 -0.00583 7 2S -0.05711 0.10663 -0.29866 0.00000 0.03234 8 2PX -0.10303 0.29866 -0.47083 0.00000 0.02456 9 2PY 0.00000 0.00000 0.00000 0.11463 0.00000 10 2PZ -0.00583 0.03234 -0.02456 0.00000 -0.00651 11 3 C 1S -0.00471 0.01505 -0.02056 0.00000 0.01143 12 2S 0.01358 -0.03765 0.06679 0.00000 -0.04805 13 2PX 0.02058 -0.08145 0.08347 0.00000 -0.02580 14 2PY 0.00000 0.00000 0.00000 -0.06779 0.00000 15 2PZ -0.00612 0.01372 -0.04619 0.00000 0.02436 16 4 C 1S 0.02688 -0.06768 -0.06476 0.00000 -0.09777 17 2S -0.06832 0.09194 0.15327 0.00000 0.25306 18 2PX 0.07079 -0.18003 -0.14144 0.00000 -0.22464 19 2PY 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0.50762 25 9 H 1S -0.01656 0.06308 0.05014 0.00000 -0.05619 26 10 H 1S -0.00172 0.00665 0.00230 0.00000 0.01582 16 17 18 19 20 16 4 C 1S 2.07004 17 2S -0.21067 0.79747 18 2PX -0.00030 0.01524 0.61236 19 2PY 0.00000 0.00000 0.00000 0.85388 20 2PZ -0.00036 0.01827 -0.01050 0.00000 0.60850 21 5 H 1S -0.01656 0.06308 -0.05014 0.00000 -0.05619 22 6 H 1S -0.00172 0.00665 -0.00230 0.00000 0.01582 23 7 H 1S -0.10982 0.28121 -0.21821 0.00000 0.50762 24 8 H 1S 0.00257 -0.00652 -0.00331 0.00000 -0.02664 25 9 H 1S 0.02963 -0.10668 0.01327 0.00000 0.12763 26 10 H 1S -0.11042 0.28627 0.54762 0.00000 -0.06419 21 22 23 24 25 21 5 H 1S 0.60878 22 6 H 1S -0.08456 0.59748 23 7 H 1S 0.00632 -0.00610 0.59842 24 8 H 1S 0.12844 -0.15459 -0.00365 0.59842 25 9 H 1S -0.06223 -0.03651 0.12844 0.00632 0.60878 26 10 H 1S -0.03651 0.00820 -0.15459 -0.00610 -0.08456 26 26 10 H 1S 0.59748 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06978 2 2S -0.05272 0.80927 3 2PX 0.00000 0.00000 0.59715 4 2PY 0.00000 0.00000 0.00000 0.82532 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60976 6 2 C 1S 0.00000 -0.00171 -0.00514 0.00000 0.00000 7 2S -0.00171 0.03412 0.10569 0.00000 0.00000 8 2PX -0.00514 0.10569 0.15091 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.02059 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00117 11 3 C 1S 0.00000 0.00002 0.00005 0.00000 0.00001 12 2S 0.00002 -0.00179 -0.00435 0.00000 -0.00149 13 2PX 0.00005 -0.00530 -0.00650 0.00000 -0.00120 14 2PY 0.00000 0.00000 0.00000 -0.00132 0.00000 15 2PZ 0.00001 -0.00043 -0.00215 0.00000 -0.00007 16 4 C 1S 0.00000 -0.00287 -0.00268 0.00000 -0.00556 17 2S -0.00290 0.03594 0.03659 0.00000 0.08319 18 2PX -0.00292 0.04299 -0.00560 0.00000 0.06003 19 2PY 0.00000 0.00000 0.00000 0.15188 0.00000 20 2PZ -0.00524 0.07500 0.05655 0.00000 0.04023 21 5 H 1S 0.00014 -0.01061 -0.01231 0.00000 -0.00255 22 6 H 1S 0.00000 0.00041 0.00081 0.00000 0.00003 23 7 H 1S 0.00014 -0.00841 -0.00025 0.00000 -0.01612 24 8 H 1S 0.00001 -0.00140 -0.00157 0.00000 -0.00027 25 9 H 1S -0.00688 0.13830 0.04805 0.00000 0.21404 26 10 H 1S 0.00017 -0.00967 -0.01258 0.00000 -0.00290 6 7 8 9 10 6 2 C 1S 2.06978 7 2S -0.05272 0.80927 8 2PX 0.00000 0.00000 0.59715 9 2PY 0.00000 0.00000 0.00000 0.82532 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.60976 11 3 C 1S 0.00000 -0.00287 -0.00268 0.00000 -0.00556 12 2S -0.00290 0.03594 0.03659 0.00000 0.08319 13 2PX -0.00292 0.04299 -0.00560 0.00000 0.06003 14 2PY 0.00000 0.00000 0.00000 0.15188 0.00000 15 2PZ -0.00524 0.07500 0.05655 0.00000 0.04023 16 4 C 1S 0.00000 0.00002 0.00005 0.00000 0.00001 17 2S 0.00002 -0.00179 -0.00435 0.00000 -0.00149 18 2PX 0.00005 -0.00530 -0.00650 0.00000 -0.00120 19 2PY 0.00000 0.00000 0.00000 -0.00132 0.00000 20 2PZ 0.00001 -0.00043 -0.00215 0.00000 -0.00007 21 5 H 1S -0.00688 0.13830 0.04805 0.00000 0.21404 22 6 H 1S 0.00017 -0.00967 -0.01258 0.00000 -0.00290 23 7 H 1S 0.00001 -0.00140 -0.00157 0.00000 -0.00027 24 8 H 1S 0.00014 -0.00841 -0.00025 0.00000 -0.01612 25 9 H 1S 0.00014 -0.01061 -0.01231 0.00000 -0.00255 26 10 H 1S 0.00000 0.00041 0.00081 0.00000 0.00003 11 12 13 14 15 11 3 C 1S 2.07004 12 2S -0.05232 0.79747 13 2PX 0.00000 0.00000 0.61236 14 2PY 0.00000 0.00000 0.00000 0.85388 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.60850 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00038 -0.00059 0.00000 0.00000 18 2PX 0.00000 -0.00059 -0.00073 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00092 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 21 5 H 1S 0.00019 -0.01153 -0.00029 0.00000 -0.01734 22 6 H 1S -0.00703 0.14203 0.25672 0.00000 0.00253 23 7 H 1S 0.00000 -0.00015 0.00011 0.00000 -0.00033 24 8 H 1S -0.00700 0.13960 0.03756 0.00000 0.22235 25 9 H 1S 0.00000 0.00038 0.00040 0.00000 0.00034 26 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 C 1S 2.07004 17 2S -0.05232 0.79747 18 2PX 0.00000 0.00000 0.61236 19 2PY 0.00000 0.00000 0.00000 0.85388 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.60850 21 5 H 1S 0.00000 0.00038 0.00040 0.00000 0.00034 22 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 23 7 H 1S -0.00700 0.13960 0.03756 0.00000 0.22235 24 8 H 1S 0.00000 -0.00015 0.00011 0.00000 -0.00033 25 9 H 1S 0.00019 -0.01153 -0.00029 0.00000 -0.01734 26 10 H 1S -0.00703 0.14203 0.25672 0.00000 0.00253 21 22 23 24 25 21 5 H 1S 0.60878 22 6 H 1S -0.00477 0.59748 23 7 H 1S 0.00002 -0.00001 0.59842 24 8 H 1S 0.00199 -0.02401 -0.00027 0.59842 25 9 H 1S -0.00359 -0.00003 0.00199 0.00002 0.60878 26 10 H 1S -0.00003 0.00000 -0.02401 -0.00001 -0.00477 26 26 10 H 1S 0.59748 Gross orbital populations: 1 1 1 C 1S 1.99279 2 2S 1.14681 3 2PX 0.94268 4 2PY 0.99647 5 2PZ 0.97597 6 2 C 1S 1.99279 7 2S 1.14681 8 2PX 0.94268 9 2PY 0.99647 10 2PZ 0.97597 11 3 C 1S 1.99286 12 2S 1.15971 13 2PX 0.98709 14 2PY 1.00353 15 2PZ 0.97980 16 4 C 1S 1.99286 17 2S 1.15971 18 2PX 0.98709 19 2PY 1.00353 20 2PZ 0.97980 21 5 H 1S 0.94271 22 6 H 1S 0.93917 23 7 H 1S 0.94040 24 8 H 1S 0.94040 25 9 H 1S 0.94271 26 10 H 1S 0.93917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.805829 0.402114 -0.024435 0.554645 -0.025330 0.001256 2 C 0.402114 4.805829 0.554645 -0.024435 0.393505 -0.024995 3 C -0.024435 0.554645 4.837601 -0.003362 -0.028972 0.394250 4 C 0.554645 -0.024435 -0.003362 4.837601 0.001118 0.000009 5 H -0.025330 0.393505 -0.028972 0.001118 0.608780 -0.004772 6 H 0.001256 -0.024995 0.394250 0.000009 -0.004772 0.597475 7 H -0.024639 -0.003223 -0.000369 0.392507 0.000015 -0.000013 8 H -0.003223 -0.024639 0.392507 -0.000369 0.001989 -0.024015 9 H 0.393505 -0.025330 0.001118 -0.028972 -0.003593 -0.000029 10 H -0.024995 0.001256 0.000009 0.394250 -0.000029 0.000000 7 8 9 10 1 C -0.024639 -0.003223 0.393505 -0.024995 2 C -0.003223 -0.024639 -0.025330 0.001256 3 C -0.000369 0.392507 0.001118 0.000009 4 C 0.392507 -0.000369 -0.028972 0.394250 5 H 0.000015 0.001989 -0.003593 -0.000029 6 H -0.000013 -0.024015 -0.000029 0.000000 7 H 0.598418 -0.000266 0.001989 -0.024015 8 H -0.000266 0.598418 0.000015 -0.000013 9 H 0.001989 0.000015 0.608780 -0.004772 10 H -0.024015 -0.000013 -0.004772 0.597475 Mulliken atomic charges: 1 1 C -0.054726 2 C -0.054726 3 C -0.122991 4 C -0.122991 5 H 0.057288 6 H 0.060833 7 H 0.059596 8 H 0.059596 9 H 0.057288 10 H 0.060833 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002563 2 C 0.002563 3 C -0.002563 4 C -0.002563 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): = 306.6584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0339 Tot= 0.0339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5431 YY= -25.0832 ZZ= -22.2502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7491 YY= -1.7910 ZZ= 1.0420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0773 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6594 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4195 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.5407 YYYY= -20.2129 ZZZZ= -91.6822 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.0903 XXZZ= -61.6944 YYZZ= -20.5670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.041127725755D+02 E-N=-1.129234440370D+03 KE= 3.039735980889D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.62448 2 O 0.00000 15.65524 3 O 0.00000 15.63886 4 O 0.00000 15.63977 5 O 0.00000 1.40712 6 O 0.00000 1.46503 7 O 0.00000 1.25468 8 O 0.00000 1.21055 9 O 0.00000 1.14790 10 O 0.00000 0.88435 11 O 0.00000 1.18842 12 O 0.00000 1.06636 13 O 0.00000 1.20699 14 O 0.00000 1.17487 15 O 0.00000 1.36014 16 V 0.00000 1.71000 17 V 0.00000 2.00560 18 V 0.00000 1.98681 19 V 0.00000 2.53786 20 V 0.00000 3.26642 21 V 0.00000 2.39992 22 V 0.00000 2.81478 23 V 0.00000 2.47510 24 V 0.00000 2.46753 25 V 0.00000 3.39328 26 V 0.00000 2.87768 Total kinetic energy from orbitals= 1.518495375770D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 5 11:31:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) Test job not archived. 1\1\GINC-CX1-1-3-7\FOpt\CASSCF\STO-3G\C4H6\CALLAN\05-Dec-2008\0\\#p op t=conical pop=full CAS(4,4,nroot=2,stateaverage) STO-3G nosymm IOP(10/ 10=700005) IOP(5/97=100,10/97=100) geom=checkpoint guess=read\\cis but adiene CASSCF optimisation with state averaged orbitals, ground state. \\0,1\C,0.7463869638,-0.0000000001,-0.5633627847\C,-0.7463869638,0.,-0 .5633627847\C,-1.5388815833,-0.0000000001,0.5277733638\C,1.5388815833, 0.0000000001,0.5277733638\H,-1.208633581,-0.0000000001,-1.5435422706\H ,-2.6157772661,0.0000000001,0.4372324443\H,1.1438333119,0.,1.533111787 3\H,-1.1438333119,0.,1.5331117873\H,1.208633581,0.0000000001,-1.543542 2706\H,2.6157772661,-0.0000000001,0.4372324443\\Version=AM64L-G03RevD. 02\HF=-153.1014969\RMSD=0.000e+00\RMSF=8.269e-05\Thermal=0.\Dipole=0., 0.,-0.0133351\PG=C02V [SGV(C4H6)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 5 11:31:42 2008.