Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/butadiene/tutorialfiles/butadienecasopt.com Output=/home/callan/butadiene/tutorialfiles/butadienecasopt.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2192688.cx1/Gau-13218.inp -scrdir=/tmp/pbs.2192688.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 13219. 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 4-Dec-2008 ****************************************** %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %chk=/work/callan/butadiene/tutorialfiles/butadienecasopt.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 Thu Dec 4 11:33:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ----------------------------- butadiene casscf optimisation ----------------------------- Redundant internal coordinates taken from checkpoint file: /work/callan/butadiene/tutorialfiles/butadienecasopt.chk Charge = 0 Multiplicity = 1 C,0,0.6301702544,-0.3964352367,0. C,0,-0.6301702544,0.3964352367,0. C,0,-1.8319585467,-0.1336296485,0. C,0,1.8319585467,0.1336296485,0. H,0,-0.508065979,1.4739223899,0. H,0,-2.7265932148,0.4736177342,0. H,0,1.9862975953,1.2042426909,0. H,0,-1.9862975953,-1.2042426909,0. H,0,0.508065979,-1.4739223899,0. H,0,2.7265932148,-0.4736177342,0. 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 Thu Dec 4 11:33:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.489 estimate D2E/DX2 ! ! R2 R(1,4) 1.3135 estimate D2E/DX2 ! ! R3 R(1,9) 1.0844 estimate D2E/DX2 ! ! R4 R(2,3) 1.3135 estimate D2E/DX2 ! ! R5 R(2,5) 1.0844 estimate D2E/DX2 ! ! R6 R(3,6) 1.0813 estimate D2E/DX2 ! ! R7 R(3,8) 1.0817 estimate D2E/DX2 ! ! R8 R(4,7) 1.0817 estimate D2E/DX2 ! ! R9 R(4,10) 1.0813 estimate D2E/DX2 ! ! A1 A(2,1,4) 124.0258 estimate D2E/DX2 ! ! A2 A(2,1,9) 115.7083 estimate D2E/DX2 ! ! A3 A(4,1,9) 120.2659 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.0258 estimate D2E/DX2 ! ! A5 A(1,2,5) 115.7083 estimate D2E/DX2 ! ! A6 A(3,2,5) 120.2659 estimate D2E/DX2 ! ! A7 A(2,3,6) 122.0322 estimate D2E/DX2 ! ! A8 A(2,3,8) 122.0037 estimate D2E/DX2 ! ! A9 A(6,3,8) 115.9641 estimate D2E/DX2 ! ! A10 A(1,4,7) 122.0037 estimate D2E/DX2 ! ! A11 A(1,4,10) 122.0322 estimate D2E/DX2 ! ! A12 A(7,4,10) 115.9641 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 180.0 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 Thu Dec 4 11:33:35 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 0.630170 -0.396435 0.000000 2 6 0 -0.630170 0.396435 0.000000 3 6 0 -1.831959 -0.133630 0.000000 4 6 0 1.831959 0.133630 0.000000 5 1 0 -0.508066 1.473922 0.000000 6 1 0 -2.726593 0.473618 0.000000 7 1 0 1.986298 1.204243 0.000000 8 1 0 -1.986298 -1.204243 0.000000 9 1 0 0.508066 -1.473922 0.000000 10 1 0 2.726593 -0.473618 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488994 0.000000 3 C 2.476115 1.313493 0.000000 4 C 1.313493 2.476115 3.673652 0.000000 5 H 2.189479 1.084384 2.082526 2.696683 0.000000 6 H 3.467687 2.097843 1.081259 4.571213 2.433613 7 H 2.097916 2.738331 4.045860 1.081681 2.508900 8 H 2.738331 2.097916 1.081681 4.045860 3.059042 9 H 1.084384 2.189479 2.696683 2.082526 3.118062 10 H 2.097843 3.467687 4.571213 1.081259 3.775703 6 7 8 9 10 6 H 0.000000 7 H 4.769188 0.000000 8 H 1.833917 4.645677 0.000000 9 H 3.775703 3.059042 2.508900 0.000000 10 H 5.534844 1.833917 4.769188 2.433613 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2H[SGH(C4H6)] Deg. of freedom 9 Full point group C2H Rotational constants (GHZ): 42.2870818 4.4512014 4.0272835 Leave Link 202 at Thu Dec 4 11:33:35 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 104.1021518482 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 4 11:33:36 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 1.787D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 4 11:33:36 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 4 11:33:36 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/butadiene/tutorialfiles/butadienecasopt.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Dec 4 11:33:36 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 4 11:33:37 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic 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 -0.345439 UV 0.000000 TOTAL -153.097973 ITN= 1 MaxIt= 64 E= -152.7525334622 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -152.9884270673 DE=-2.36D-01 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.0424203039 DE=-5.40D-02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.0743200201 DE=-3.19D-02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.0995615648 DE=-2.52D-02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -153.1008219370 DE=-1.26D-03 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -153.1010116375 DE=-1.90D-04 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -153.1010201365 DE=-8.50D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -153.1010201551 DE=-1.86D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 10 MaxIt= 64 E= -153.1010199383 DE= 2.17D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 11 MaxIt= 64 E= -153.1010198560 DE= 8.23D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 12 MaxIt= 64 E= -153.1010198299 DE= 2.61D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 13 MaxIt= 64 E= -153.1010198220 DE= 7.87D-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 -152.7920994579 ( 3) 0.5547499 ( 4)-0.5127652 ( 5)-0.4384196 ( 9)-0.2458608 ( 11)-0.2270179 ( 12) 0.1797032 ( 16) 0.1731659 ( 10) 0.1602081 ( 18)-0.1208426 ( 17)-0.1116109 ( 1)-0.0964679 ( 20)-0.0285622 ( 15) 0.0000000 ( 19) 0.0000000 ( 8) 0.0000000 ( 6) 0.0000000 ( 13) 0.0000000 ( 2) 0.0000000 ( 7) 0.0000000 ( 14) 0.0000000 ( ( 2) EIGENVALUE -153.1010198197 ( 1) 0.9141178 ( 10) 0.2319354 ( 3)-0.1905422 ( 4)-0.1746703 ( 5)-0.1341289 ( 16)-0.0902484 ( 9)-0.0748104 ( 11)-0.0730648 ( 12)-0.0655492 ( 20) 0.0470206 ( 18)-0.0134011 ( 17)-0.0045670 ( 8) 0.0000000 ( 7) 0.0000000 ( 19) 0.0000000 ( 6) 0.0000000 ( 13) 0.0000000 ( 15) 0.0000000 ( 14) 0.0000000 ( 2) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187927D+01 2 0.317715D-14 0.183583D+01 3 0.478940D+00 -0.736068D-14 0.177049D+00 4 0.311491D-13 -0.398224D+00 0.847818D-15 0.107850D+00 Density Matrix for State 1 1 2 3 4 1 0.145710D+01 2 -0.153914D-13 0.987965D+00 3 -0.478941D+00 -0.311945D-13 0.109843D+01 4 0.174110D-12 0.398224D+00 -0.222639D-13 0.456513D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166818D+01 2 -0.610714D-14 0.141190D+01 3 -0.552891D-07 -0.192776D-13 0.637738D+00 4 0.102630D-12 -0.574598D-07 -0.107081D-13 0.282181D+00 MCSCF converged. Leave Link 510 at Thu Dec 4 11:33:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 4 11:33:38 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 4 11:33:39 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= 0.3089204 Derivative Coupling -0.1129806264 0.0282936581 0.0000000000 0.1129806264 -0.0282936581 0.0000000000 -0.0389090249 -0.0173373646 0.0000000000 0.0389090249 0.0173373646 0.0000000000 -0.0001311410 0.0001456993 0.0000000000 -0.0002288243 -0.0002066938 0.0000000000 -0.0000133130 -0.0002061614 0.0000000000 0.0000133130 0.0002061614 0.0000000000 0.0001311410 -0.0001456993 0.0000000000 0.0002288243 0.0002066938 0.0000000000 Unscaled Gradient Difference -0.2944445630 -0.0536490282 0.0000000000 0.2944445630 0.0536490282 0.0000000000 -0.2260804318 -0.0987927858 0.0000000000 0.2260804318 0.0987927858 0.0000000000 -0.0001816241 -0.0020197341 0.0000000000 0.0022449552 -0.0022702944 0.0000000000 -0.0001943269 -0.0034696767 0.0000000000 0.0001943269 0.0034696767 0.0000000000 0.0001816241 0.0020197341 0.0000000000 -0.0022449552 0.0022702944 0.0000000000 Gradient of iOther State 0.3371975670 0.0749687095 0.0000000000 -0.3371975670 -0.0749687095 0.0000000000 0.2710390483 0.1184429143 0.0000000000 -0.2710390483 -0.1184429143 0.0000000000 0.0003000249 0.0025183309 0.0000000000 -0.0025211800 0.0026089182 0.0000000000 0.0001643317 0.0038677880 0.0000000000 -0.0001643317 -0.0038677880 0.0000000000 -0.0003000249 -0.0025183309 0.0000000000 0.0025211800 -0.0026089182 0.0000000000 Gradient of iVec State. 0.0427530040 0.0213196813 0.0000000000 -0.0427530040 -0.0213196813 0.0000000000 0.0449586165 0.0196501285 0.0000000000 -0.0449586165 -0.0196501285 0.0000000000 0.0001184009 0.0004985967 0.0000000000 -0.0002762248 0.0003386238 0.0000000000 -0.0000299952 0.0003981114 0.0000000000 0.0000299952 -0.0003981114 0.0000000000 -0.0001184009 -0.0004985967 0.0000000000 0.0002762248 -0.0003386238 0.0000000000 The angle between DerCp and UGrDif has cos= 0.878 and it is: 0.498 rad or : 28.55 degrees. The length**2 of DerCp is:0.0308 and GrDif is:0.3009 But the length of DerCp is:0.1754 and GrDif is:0.5486 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1754) and UGrDif(L=0.5486) is 28.55 degs Angle of Force (L=0.0969) and UGrDif(L=0.5486) is 166.58 degs Angle of Force (L=0.0969) and DerCp (L=0.1754) is 138.05 degs Angle of UGrDif(L=0.5486) and DerCp (L=0.1754) is 28.55 degs Angle of UGrDif(L=0.5486) and Force (L=0.0013) is 90.00 degs Angle of Dercpl(L=0.1754) and Force (L=0.0013) is 90.00 degs Projected Gradient of iVec State. 0.0002949015 0.0005001456 0.0000000000 -0.0002949015 -0.0005001456 0.0000000000 -0.0004468309 -0.0001015408 0.0000000000 0.0004468309 0.0001015408 0.0000000000 0.0001086596 -0.0000390836 0.0000000000 0.0003393136 -0.0001665959 0.0000000000 -0.0000744118 -0.0004033834 0.0000000000 0.0000744118 0.0004033834 0.0000000000 -0.0001086596 0.0000390836 0.0000000000 -0.0003393136 0.0001665959 0.0000000000 Projected Ivec Gradient: RMS= 0.00024 MAX= 0.00050 Leave Link 1003 at Thu Dec 4 11:33:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.70097 0.70169 0.01878 -0.01714 -0.14877 2 2S 0.02997 0.02158 0.00698 -0.00627 0.38525 3 2PX -0.00146 0.00372 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0.00000 -0.00172 -0.00360 -0.00156 0.00000 7 2S -0.00172 0.03472 0.07222 0.03327 0.00000 8 2PX -0.00360 0.07222 0.05932 0.04962 0.00000 9 2PY -0.00156 0.03327 0.04962 -0.00589 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.01940 11 3 C 1S 0.00000 0.00003 0.00008 0.00000 0.00000 12 2S 0.00002 -0.00292 -0.00649 0.00011 0.00000 13 2PX 0.00007 -0.00694 -0.00999 -0.00034 0.00000 14 2PY 0.00000 -0.00034 -0.00009 -0.00015 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 16 4 C 1S 0.00000 -0.00326 -0.00768 -0.00161 0.00000 17 2S -0.00329 0.03732 0.10012 0.02284 0.00000 18 2PX -0.00776 0.10316 0.08667 0.03774 0.00000 19 2PY -0.00145 0.01910 0.03670 -0.01057 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.16362 21 5 H 1S 0.00013 -0.00935 -0.00471 -0.01103 0.00000 22 6 H 1S 0.00000 0.00051 0.00086 0.00010 0.00000 23 7 H 1S 0.00016 -0.00922 -0.00614 -0.01108 0.00000 24 8 H 1S 0.00002 -0.00206 -0.00275 0.00030 0.00000 25 9 H 1S -0.00680 0.13685 0.00286 0.25924 0.00000 26 10 H 1S 0.00018 -0.00966 -0.01618 -0.00010 0.00000 6 7 8 9 10 6 2 C 1S 2.07055 7 2S -0.05216 0.79717 8 2PX 0.00000 0.00000 0.60377 9 2PY 0.00000 0.00000 0.00000 0.61432 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.81264 11 3 C 1S 0.00000 -0.00326 -0.00768 -0.00161 0.00000 12 2S -0.00329 0.03732 0.10012 0.02284 0.00000 13 2PX -0.00776 0.10316 0.08667 0.03774 0.00000 14 2PY -0.00145 0.01910 0.03670 -0.01057 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.16362 16 4 C 1S 0.00000 0.00003 0.00008 0.00000 0.00000 17 2S 0.00002 -0.00292 -0.00649 0.00011 0.00000 18 2PX 0.00007 -0.00694 -0.00999 -0.00034 0.00000 19 2PY 0.00000 -0.00034 -0.00009 -0.00015 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 21 5 H 1S -0.00680 0.13685 0.00286 0.25924 0.00000 22 6 H 1S 0.00018 -0.00966 -0.01618 -0.00010 0.00000 23 7 H 1S 0.00002 -0.00206 -0.00275 0.00030 0.00000 24 8 H 1S 0.00016 -0.00922 -0.00614 -0.01108 0.00000 25 9 H 1S 0.00013 -0.00935 -0.00471 -0.01103 0.00000 26 10 H 1S 0.00000 0.00051 0.00086 0.00010 0.00000 11 12 13 14 15 11 3 C 1S 2.07073 12 2S -0.05177 0.78563 13 2PX 0.00000 0.00000 0.60730 14 2PY 0.00000 0.00000 0.00000 0.62158 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.84387 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00010 0.00023 0.00000 0.00000 18 2PX 0.00000 0.00023 0.00038 0.00001 0.00000 19 2PY 0.00000 0.00000 0.00001 0.00001 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 21 5 H 1S 0.00019 -0.01133 -0.00629 -0.01148 0.00000 22 6 H 1S -0.00696 0.14154 0.17392 0.08606 0.00000 23 7 H 1S 0.00000 0.00001 0.00003 0.00000 0.00000 24 8 H 1S -0.00691 0.13951 0.00419 0.25619 0.00000 25 9 H 1S 0.00001 -0.00148 -0.00150 -0.00004 0.00000 26 10 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 16 17 18 19 20 16 4 C 1S 2.07073 17 2S -0.05177 0.78563 18 2PX 0.00000 0.00000 0.60730 19 2PY 0.00000 0.00000 0.00000 0.62158 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.84387 21 5 H 1S 0.00001 -0.00148 -0.00150 -0.00004 0.00000 22 6 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 23 7 H 1S -0.00691 0.13951 0.00419 0.25619 0.00000 24 8 H 1S 0.00000 0.00001 0.00003 0.00000 0.00000 25 9 H 1S 0.00019 -0.01133 -0.00629 -0.01148 0.00000 26 10 H 1S -0.00696 0.14154 0.17392 0.08606 0.00000 21 22 23 24 25 21 5 H 1S 0.60813 22 6 H 1S -0.00506 0.59750 23 7 H 1S 0.00069 0.00000 0.59859 24 8 H 1S 0.00216 -0.02389 0.00000 0.59859 25 9 H 1S 0.00146 0.00000 0.00216 0.00069 0.60813 26 10 H 1S 0.00000 0.00000 -0.02389 0.00000 -0.00506 26 26 10 H 1S 0.59750 Gross orbital populations: 1 1 1 C 1S 1.99279 2 2S 1.13673 3 2PX 0.95458 4 2PY 0.97522 5 2PZ 0.99416 6 2 C 1S 1.99279 7 2S 1.13673 8 2PX 0.95458 9 2PY 0.97522 10 2PZ 0.99416 11 3 C 1S 1.99287 12 2S 1.15016 13 2PX 0.98087 14 2PY 0.99553 15 2PZ 1.00584 16 4 C 1S 1.99287 17 2S 1.15016 18 2PX 0.98087 19 2PY 0.99553 20 2PZ 1.00584 21 5 H 1S 0.94267 22 6 H 1S 0.93879 23 7 H 1S 0.93980 24 8 H 1S 0.93980 25 9 H 1S 0.94267 26 10 H 1S 0.93879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.794124 0.404011 -0.028424 0.571653 -0.024947 0.001461 2 C 0.404011 4.794124 0.571653 -0.028424 0.392149 -0.025767 3 C -0.028424 0.571653 4.825588 0.000794 -0.028907 0.394564 4 C 0.571653 -0.028424 0.000794 4.825588 -0.003011 -0.000021 5 H -0.024947 0.392149 -0.028907 -0.003011 0.608131 -0.005059 6 H 0.001461 -0.025767 0.394564 -0.000021 -0.005059 0.597500 7 H -0.026279 -0.004492 0.000035 0.392983 0.000693 -0.000002 8 H -0.004492 -0.026279 0.392983 0.000035 0.002156 -0.023888 9 H 0.392149 -0.024947 -0.003011 -0.028907 0.001465 -0.000003 10 H -0.025767 0.001461 -0.000021 0.394564 -0.000003 0.000000 7 8 9 10 1 C -0.026279 -0.004492 0.392149 -0.025767 2 C -0.004492 -0.026279 -0.024947 0.001461 3 C 0.000035 0.392983 -0.003011 -0.000021 4 C 0.392983 0.000035 -0.028907 0.394564 5 H 0.000693 0.002156 0.001465 -0.000003 6 H -0.000002 -0.023888 -0.000003 0.000000 7 H 0.598591 0.000001 0.002156 -0.023888 8 H 0.000001 0.598591 0.000693 -0.000002 9 H 0.002156 0.000693 0.608131 -0.005059 10 H -0.023888 -0.000002 -0.005059 0.597500 Mulliken atomic charges: 1 1 C -0.053490 2 C -0.053490 3 C -0.125257 4 C -0.125257 5 H 0.057332 6 H 0.061213 7 H 0.060202 8 H 0.060202 9 H 0.057332 10 H 0.061213 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003842 2 C 0.003842 3 C -0.003842 4 C -0.003842 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): = 330.9604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6551 YY= -22.2662 ZZ= -25.0630 XY= 0.0451 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6730 YY= 1.0619 ZZ= -1.7349 XY= 0.0451 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.0137 YYYY= -58.5218 ZZZZ= -20.1975 XXXY= -6.5330 XXXZ= 0.0000 YYYX= 0.3550 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.0525 XXZZ= -63.7073 YYZZ= -14.6738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4434 N-N= 1.041021518482D+02 E-N=-1.129169177685D+03 KE= 3.042135995948D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.62285 2 O 0.00000 15.65346 3 O 0.00000 15.63732 4 O 0.00000 15.63783 5 O 0.00000 1.43784 6 O 0.00000 1.48156 7 O 0.00000 1.30097 8 O 0.00000 1.06997 9 O 0.00000 1.08124 10 O 0.00000 0.96624 11 O 0.00000 1.31881 12 O 0.00000 1.07303 13 O 0.00000 1.18591 14 O 0.00000 1.17016 15 O 0.00000 1.35245 16 V 0.00000 1.73793 17 V 0.00000 2.02056 18 V 0.00000 2.46984 19 V 0.00000 2.18556 20 V 0.00000 2.03009 21 V 0.00000 2.85939 22 V 0.00000 3.49799 23 V 0.00000 2.70456 24 V 0.00000 3.14559 25 V 0.00000 3.10290 26 V 0.00000 2.45124 Total kinetic energy from orbitals= 1.519793038096D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Dec 4 11:33:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole =-4.44098538D-14-2.52837144D-14-7.11765260D-18 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042753004 -0.021319681 0.000000000 2 6 0.042753004 0.021319681 0.000000000 3 6 -0.044958617 -0.019650128 0.000000000 4 6 0.044958617 0.019650128 0.000000000 5 1 -0.000118401 -0.000498597 0.000000000 6 1 0.000276225 -0.000338624 0.000000000 7 1 0.000029995 -0.000398111 0.000000000 8 1 -0.000029995 0.000398111 0.000000000 9 1 0.000118401 0.000498597 0.000000000 10 1 -0.000276225 0.000338624 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.044958617 RMS 0.017683073 Leave Link 716 at Thu Dec 4 11:33:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048815741 RMS 0.012026572 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 --- 0.00912 0.02121 0.02121 0.03233 0.03233 Eigenvalues --- 0.03233 0.03233 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33560 0.35470 0.35470 0.35792 0.35792 Eigenvalues --- 0.35843 0.35843 0.63581 0.635811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 2.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03300964 RMS(Int)= 0.00005661 Iteration 2 RMS(Cart)= 0.00006599 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 2.81379 0.00241 0.00000 0.00719 0.00719 2.82098 R2 2.48214 0.04882 0.00000 0.07678 0.07678 2.55892 R3 2.04919 -0.00051 0.00000 -0.00143 -0.00143 2.04775 R4 2.48214 0.04882 0.00000 0.07678 0.07678 2.55892 R5 2.04919 -0.00051 0.00000 -0.00143 -0.00143 2.04775 R6 2.04328 -0.00042 0.00000 -0.00117 -0.00117 2.04211 R7 2.04408 -0.00039 0.00000 -0.00109 -0.00109 2.04299 R8 2.04408 -0.00039 0.00000 -0.00109 -0.00109 2.04299 R9 2.04328 -0.00042 0.00000 -0.00117 -0.00117 2.04211 A1 2.16466 0.00010 0.00000 0.00047 0.00047 2.16513 A2 2.01949 0.00001 0.00000 0.00016 0.00016 2.01965 A3 2.09904 -0.00011 0.00000 -0.00063 -0.00063 2.09841 A4 2.16466 0.00010 0.00000 0.00047 0.00047 2.16513 A5 2.01949 0.00001 0.00000 0.00016 0.00016 2.01965 A6 2.09904 -0.00011 0.00000 -0.00063 -0.00063 2.09841 A7 2.12986 0.00011 0.00000 0.00070 0.00070 2.13056 A8 2.12937 0.00003 0.00000 0.00020 0.00020 2.12957 A9 2.02396 -0.00014 0.00000 -0.00090 -0.00090 2.02305 A10 2.12937 0.00003 0.00000 0.00020 0.00020 2.12957 A11 2.12986 0.00011 0.00000 0.00070 0.00070 2.13056 A12 2.02396 -0.00014 0.00000 -0.00090 -0.00090 2.02305 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.048816 0.000450 NO RMS Force 0.012027 0.000300 NO Maximum Displacement 0.082557 0.001800 NO RMS Displacement 0.033030 0.001200 NO Predicted change in Energy=-3.758598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 4 11:33:41 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 0.630466 -0.399532 0.000000 2 6 0 -0.630466 0.399532 0.000000 3 6 0 -1.871478 -0.142256 0.000000 4 6 0 1.871478 0.142256 0.000000 5 1 0 -0.505066 1.475876 0.000000 6 1 0 -2.763733 0.467388 0.000000 7 1 0 2.029985 1.211677 0.000000 8 1 0 -2.029985 -1.211677 0.000000 9 1 0 0.505066 -1.475876 0.000000 10 1 0 2.763733 -0.467388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492800 0.000000 3 C 2.515137 1.354122 0.000000 4 C 1.354122 2.515137 3.753754 0.000000 5 H 2.192393 1.083625 2.117885 2.725161 0.000000 6 H 3.503160 2.134346 1.080641 4.646600 2.473585 7 H 2.134162 2.781650 4.129715 1.081104 2.548781 8 H 2.781650 2.134162 1.081104 4.129715 3.090036 9 H 1.083625 2.192393 2.725161 2.117885 3.119809 10 H 2.134346 3.503160 4.646600 1.080641 3.802804 6 7 8 9 10 6 H 0.000000 7 H 4.851154 0.000000 8 H 1.832388 4.728213 0.000000 9 H 3.802804 3.090036 2.548781 0.000000 10 H 5.605950 1.832388 4.851154 2.473585 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2H[SGH(C4H6)] Deg. of freedom 9 Full point group C2H Rotational constants (GHZ): 41.7899699 4.2891298 3.8898895 Leave Link 202 at Thu Dec 4 11:33:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5431313010 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 4 11:33:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.947D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 4 11:33:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 4 11:33:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.331362692643 Leave Link 401 at Thu Dec 4 11:33:41 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 4 11:33:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic 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 -0.000204 UV 0.000000 TOTAL -153.103948 ITN= 1 MaxIt= 64 E= -153.1037435428 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1039566548 DE=-2.13D-04 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.1039612653 DE=-4.61D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.1039593484 DE= 1.92D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.1039587004 DE= 6.48D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -153.1039585315 DE= 1.69D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -153.1039584898 DE= 4.17D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -153.1039584796 DE= 1.02D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -153.1039584772 DE= 2.49D-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 -152.8304063778 ( 3) 0.5556223 ( 4)-0.5009879 ( 5)-0.4353131 ( 9)-0.2565785 ( 11)-0.2366190 ( 12) 0.1871200 ( 16) 0.1750234 ( 10) 0.1651457 ( 18)-0.1251245 ( 17)-0.1171827 ( 1)-0.0767542 ( 20)-0.0278756 ( 15) 0.0000000 ( 7) 0.0000000 ( 8) 0.0000000 ( 19) 0.0000000 ( 6) 0.0000000 ( 13) 0.0000000 ( 2) 0.0000000 ( 14) 0.0000000 ( ( 2) EIGENVALUE -153.1039584765 ( 1) 0.9070106 ( 10) 0.2451460 ( 3)-0.2113405 ( 4)-0.1649974 ( 5)-0.1266405 ( 16)-0.0973717 ( 9)-0.0779226 ( 11)-0.0753031 ( 12)-0.0700705 ( 20) 0.0539391 ( 18)-0.0150547 ( 17)-0.0062286 ( 8) 0.0000000 ( 6) 0.0000000 ( 2) 0.0000000 ( 7) 0.0000000 ( 19) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( 13) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187054D+01 2 -0.702534D-13 0.181197D+01 3 0.450244D+00 0.660547D-13 0.199827D+00 4 -0.112225D-12 -0.376054D+00 0.191376D-13 0.117659D+00 Density Matrix for State 1 1 2 3 4 1 0.144912D+01 2 0.130019D-13 0.972208D+00 3 -0.450244D+00 0.114106D-12 0.110705D+01 4 -0.235163D-12 0.376054D+00 -0.600706D-13 0.471626D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.165983D+01 2 -0.286258D-13 0.139209D+01 3 -0.340597D-08 0.900806D-13 0.653437D+00 4 -0.173694D-12 -0.483119D-08 -0.204665D-13 0.294642D+00 MCSCF converged. Leave Link 510 at Thu Dec 4 11:33:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 4 11:33:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 4 11:33:44 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 10. State 2 State 1 Energy difference= 0.2735521 Derivative Coupling -0.1123970899 0.0280410902 0.0000000000 0.1123970899 -0.0280410902 0.0000000000 -0.0396038728 -0.0174263047 0.0000000000 0.0396038728 0.0174263047 0.0000000000 -0.0001201044 0.0001904997 0.0000000000 -0.0001159342 -0.0002407112 0.0000000000 -0.0000372594 -0.0002943005 0.0000000000 0.0000372594 0.0002943005 0.0000000000 0.0001201044 -0.0001904997 0.0000000000 0.0001159342 0.0002407112 0.0000000000 Unscaled Gradient Difference -0.2688256070 -0.0495505173 0.0000000001 0.2688256070 0.0495505173 -0.0000000001 -0.2077976032 -0.0899480263 0.0000000001 0.2077976032 0.0899480263 -0.0000000001 -0.0002898930 -0.0019203756 0.0000000000 0.0021497318 -0.0020572534 0.0000000000 -0.0002571969 -0.0032125146 0.0000000000 0.0002571969 0.0032125146 0.0000000000 0.0002898930 0.0019203756 0.0000000000 -0.0021497318 0.0020572534 0.0000000000 Gradient of iOther State 0.2686102963 0.0461662041 0.0000000000 -0.2686102963 -0.0461662041 0.0000000000 0.2019819956 0.0880742288 0.0000000000 -0.2019819956 -0.0880742288 0.0000000000 0.0018452619 0.0013971358 0.0000000000 -0.0027918179 0.0007480727 0.0000000000 0.0015230944 0.0028120400 0.0000000000 -0.0015230944 -0.0028120400 0.0000000000 -0.0018452619 -0.0013971358 0.0000000000 0.0027918179 -0.0007480727 0.0000000000 Gradient of iVec State. -0.0002153107 -0.0033843132 0.0000000000 0.0002153107 0.0033843132 0.0000000000 -0.0058156076 -0.0018737975 0.0000000000 0.0058156076 0.0018737975 0.0000000000 0.0015553688 -0.0005232398 0.0000000000 -0.0006420861 -0.0013091807 0.0000000000 0.0012658974 -0.0004004746 0.0000000000 -0.0012658974 0.0004004746 0.0000000000 -0.0015553688 0.0005232398 0.0000000000 0.0006420861 0.0013091807 0.0000000000 The angle between DerCp and UGrDif has cos= 0.880 and it is: 0.495 rad or : 28.37 degrees. The length**2 of DerCp is:0.0306 and GrDif is:0.2520 But the length of DerCp is:0.1749 and GrDif is:0.5020 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1749) and UGrDif(L=0.5020) is 28.37 degs Angle of Force (L=0.0105) and UGrDif(L=0.5020) is 52.59 degs Angle of Force (L=0.0105) and DerCp (L=0.1749) is 77.93 degs Angle of UGrDif(L=0.5020) and DerCp (L=0.1749) is 28.37 degs Angle of UGrDif(L=0.5020) and Force (L=0.0042) is 90.00 degs Angle of Dercpl(L=0.1749) and Force (L=0.0042) is 90.00 degs Projected Gradient of iVec State. 0.0006067205 0.0009970516 0.0000000000 -0.0006067205 -0.0009970516 0.0000000000 -0.0010788418 0.0001520058 0.0000000000 0.0010788418 -0.0001520058 0.0000000000 0.0015563508 -0.0004311875 0.0000000000 -0.0007366901 -0.0012491532 0.0000000000 0.0012727804 -0.0002996609 0.0000000000 -0.0012727804 0.0002996609 0.0000000000 -0.0015563508 0.0004311875 0.0000000000 0.0007366901 0.0012491532 0.0000000000 Projected Ivec Gradient: RMS= 0.00077 MAX= 0.00156 Leave Link 1003 at Thu Dec 4 11:33:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215311 0.003384313 0.000000000 2 6 -0.000215311 -0.003384313 0.000000000 3 6 0.005815608 0.001873797 0.000000000 4 6 -0.005815608 -0.001873797 0.000000000 5 1 -0.001555369 0.000523240 0.000000000 6 1 0.000642086 0.001309181 0.000000000 7 1 -0.001265897 0.000400475 0.000000000 8 1 0.001265897 -0.000400475 0.000000000 9 1 0.001555369 -0.000523240 0.000000000 10 1 -0.000642086 -0.001309181 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815608 RMS 0.001922054 Leave Link 716 at Thu Dec 4 11:33:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008191729 RMS 0.002411386 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 --- 0.00912 0.02121 0.02121 0.03233 0.03233 Eigenvalues --- 0.03233 0.03233 0.15939 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.21965 0.22000 Eigenvalues --- 0.33587 0.35470 0.35475 0.35792 0.35794 Eigenvalues --- 0.35843 0.35845 0.63581 0.748961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 36.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01154428 RMS(Int)= 0.00001992 Iteration 2 RMS(Cart)= 0.00002395 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 2.82098 -0.00507 0.00000 -0.01271 -0.01271 2.80827 R2 2.55892 -0.00819 0.00000 -0.00918 -0.00918 2.54974 R3 2.04775 0.00034 0.00000 0.00078 0.00078 2.04854 R4 2.55892 -0.00819 0.00000 -0.00918 -0.00918 2.54974 R5 2.04775 0.00034 0.00000 0.00078 0.00078 2.04854 R6 2.04211 0.00021 0.00000 0.00047 0.00047 2.04258 R7 2.04299 0.00021 0.00000 0.00048 0.00048 2.04347 R8 2.04299 0.00021 0.00000 0.00048 0.00048 2.04347 R9 2.04211 0.00021 0.00000 0.00047 0.00047 2.04258 A1 2.16513 -0.00184 0.00000 -0.00711 -0.00711 2.15802 A2 2.01965 0.00256 0.00000 0.01232 0.01232 2.03197 A3 2.09841 -0.00072 0.00000 -0.00521 -0.00521 2.09320 A4 2.16513 -0.00184 0.00000 -0.00711 -0.00711 2.15802 A5 2.01965 0.00256 0.00000 0.01232 0.01232 2.03197 A6 2.09841 -0.00072 0.00000 -0.00521 -0.00521 2.09320 A7 2.13056 -0.00107 0.00000 -0.00569 -0.00569 2.12486 A8 2.12957 -0.00080 0.00000 -0.00427 -0.00427 2.12530 A9 2.02305 0.00188 0.00000 0.00997 0.00997 2.03302 A10 2.12957 -0.00080 0.00000 -0.00427 -0.00427 2.12530 A11 2.13056 -0.00107 0.00000 -0.00569 -0.00569 2.12486 A12 2.02305 0.00188 0.00000 0.00997 0.00997 2.03302 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.008192 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 0.031889 0.001800 NO RMS Displacement 0.011545 0.001200 NO Predicted change in Energy=-1.845029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 4 11:33:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625513 -0.401046 0.000000 2 6 0 -0.625513 0.401046 0.000000 3 6 0 -1.861090 -0.141052 0.000000 4 6 0 1.861090 0.141052 0.000000 5 1 0 -0.507642 1.478657 0.000000 6 1 0 -2.751181 0.472184 0.000000 7 1 0 2.013110 1.211669 0.000000 8 1 0 -2.013110 -1.211669 0.000000 9 1 0 0.507642 -1.478657 0.000000 10 1 0 2.751181 -0.472184 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486074 0.000000 3 C 2.500158 1.349266 0.000000 4 C 1.349266 2.500158 3.732855 0.000000 5 H 2.194840 1.084039 2.110753 2.720308 0.000000 6 H 3.487777 2.126858 1.080888 4.624142 2.458954 7 H 2.127504 2.760334 4.103569 1.081356 2.534851 8 H 2.760334 2.127504 1.081356 4.103569 3.082903 9 H 1.084039 2.194840 2.720308 2.110753 3.126741 10 H 2.126858 3.487777 4.624142 1.080888 3.798118 6 7 8 9 10 6 H 0.000000 7 H 4.821338 0.000000 8 H 1.838507 4.699257 0.000000 9 H 3.798118 3.082903 2.534851 0.000000 10 H 5.582814 1.838507 4.821338 2.458954 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2H[SGH(C4H6)] Deg. of freedom 9 Full point group C2H Rotational constants (GHZ): 41.6207930 4.3390029 3.9293634 Leave Link 202 at Thu Dec 4 11:33:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8953529189 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 4 11:33:45 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 1.920D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 4 11:33:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 4 11:33:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.333250939280 Leave Link 401 at Thu Dec 4 11:33:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 4 11:33:47 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic 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 -0.000006 UV 0.000000 TOTAL -153.104162 ITN= 1 MaxIt= 64 E= -153.1041558853 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1041474998 DE= 8.39D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.1041448732 DE= 2.63D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.1041443597 DE= 5.14D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.1041442596 DE= 1.00D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -153.1041442405 DE= 1.92D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -153.1041442368 DE= 3.64D-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 -152.8273895999 ( 3) 0.5558833 ( 4)-0.5030307 ( 5)-0.4373644 ( 9)-0.2542394 ( 11)-0.2348418 ( 12) 0.1845304 ( 16) 0.1729336 ( 10) 0.1655821 ( 18)-0.1239820 ( 17)-0.1159727 ( 1)-0.0768966 ( 20)-0.0277251 ( 15) 0.0000000 ( 6) 0.0000000 ( 13) 0.0000000 ( 8) 0.0000000 ( 14) 0.0000000 ( 2) 0.0000000 ( 19) 0.0000000 ( 7) 0.0000000 ( ( 2) EIGENVALUE -153.1041442362 ( 1) 0.9083169 ( 10) 0.2428325 ( 3)-0.2104464 ( 4)-0.1642789 ( 5)-0.1265385 ( 16)-0.0963933 ( 9)-0.0770722 ( 11)-0.0746009 ( 12)-0.0696532 ( 20) 0.0529686 ( 18)-0.0146496 ( 17)-0.0060479 ( 2) 0.0000000 ( 8) 0.0000000 ( 13) 0.0000000 ( 15) 0.0000000 ( 7) 0.0000000 ( 19) 0.0000000 ( 6) 0.0000000 ( 14) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187283D+01 2 0.215857D-13 0.181439D+01 3 0.449071D+00 -0.748023D-13 0.197161D+00 4 0.564840D-13 -0.375718D+00 0.163635D-13 0.115622D+00 Density Matrix for State 1 1 2 3 4 1 0.145260D+01 2 0.721179D-13 0.973199D+00 3 -0.449071D+00 -0.113121D-12 0.110560D+01 4 0.216436D-12 0.375718D+00 -0.112926D-13 0.468600D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166271D+01 2 0.468518D-13 0.139379D+01 3 0.175567D-08 -0.939617D-13 0.651383D+00 4 0.136460D-12 0.945778D-08 0.253544D-14 0.292111D+00 MCSCF converged. Leave Link 510 at Thu Dec 4 11:33:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 4 11:33:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 4 11:33:48 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= 0.2767546 Derivative Coupling -0.1141440667 0.0288374671 0.0000000000 0.1141440667 -0.0288374671 0.0000000000 -0.0403004892 -0.0178373307 0.0000000000 0.0403004892 0.0178373307 0.0000000000 -0.0001162999 0.0002173562 0.0000000000 -0.0001189861 -0.0002432196 0.0000000000 -0.0000418807 -0.0003036872 0.0000000000 0.0000418807 0.0003036872 0.0000000000 0.0001162999 -0.0002173562 0.0000000000 0.0001189861 0.0002432196 0.0000000000 Unscaled Gradient Difference -0.2707089382 -0.0497745346 -0.0000000001 0.2707089382 0.0497745346 0.0000000001 -0.2092410976 -0.0910228478 -0.0000000001 0.2092410976 0.0910228478 0.0000000001 -0.0002447546 -0.0018883692 0.0000000000 0.0021337686 -0.0020811623 0.0000000000 -0.0002301148 -0.0032308503 0.0000000000 0.0002301148 0.0032308503 0.0000000000 0.0002447546 0.0018883692 0.0000000000 -0.0021337686 0.0020811623 0.0000000000 Gradient of iOther State 0.2696055978 0.0493303300 0.0000000000 -0.2696055978 -0.0493303300 0.0000000000 0.2089605530 0.0905726498 0.0000000001 -0.2089605530 -0.0905726498 -0.0000000001 0.0002843049 0.0021592461 0.0000000000 -0.0022334941 0.0021072505 0.0000000000 0.0003795965 0.0033917232 0.0000000000 -0.0003795965 -0.0033917232 0.0000000000 -0.0002843049 -0.0021592461 0.0000000000 0.0022334941 -0.0021072505 0.0000000000 Gradient of iVec State. -0.0011033404 -0.0004442046 0.0000000000 0.0011033404 0.0004442046 0.0000000000 -0.0002805446 -0.0004501980 0.0000000000 0.0002805446 0.0004501980 0.0000000000 0.0000395504 0.0002708770 0.0000000000 -0.0000997255 0.0000260882 0.0000000000 0.0001494817 0.0001608729 0.0000000000 -0.0001494817 -0.0001608729 0.0000000000 -0.0000395504 -0.0002708770 0.0000000000 0.0000997255 -0.0000260882 0.0000000000 The angle between DerCp and UGrDif has cos= 0.879 and it is: 0.497 rad or : 28.45 degrees. The length**2 of DerCp is:0.0316 and GrDif is:0.2557 But the length of DerCp is:0.1778 and GrDif is:0.5057 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1778) and UGrDif(L=0.5057) is 28.45 degs Angle of Force (L=0.0019) and UGrDif(L=0.5057) is 29.94 degs Angle of Force (L=0.0019) and DerCp (L=0.1778) is 38.83 degs Angle of UGrDif(L=0.5057) and DerCp (L=0.1778) is 28.45 degs Angle of UGrDif(L=0.5057) and Force (L=0.0010) is 90.00 degs Angle of Dercpl(L=0.1778) and Force (L=0.0010) is 90.00 degs Projected Gradient of iVec State. -0.0001911720 -0.0003168985 0.0000000000 0.0001911720 0.0003168985 0.0000000000 0.0003856330 -0.0001601530 0.0000000000 -0.0003856330 0.0001601530 0.0000000000 0.0000403857 0.0002764178 0.0000000000 -0.0001060891 0.0000325863 0.0000000000 0.0001502123 0.0001709008 0.0000000000 -0.0001502123 -0.0001709008 0.0000000000 -0.0000403857 -0.0002764178 0.0000000000 0.0001060891 -0.0000325863 0.0000000000 Projected Ivec Gradient: RMS= 0.00017 MAX= 0.00039 Leave Link 1003 at Thu Dec 4 11:33:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001103340 0.000444205 0.000000000 2 6 -0.001103340 -0.000444205 0.000000000 3 6 0.000280545 0.000450198 0.000000000 4 6 -0.000280545 -0.000450198 0.000000000 5 1 -0.000039550 -0.000270877 0.000000000 6 1 0.000099725 -0.000026088 0.000000000 7 1 -0.000149482 -0.000160873 0.000000000 8 1 0.000149482 0.000160873 0.000000000 9 1 0.000039550 0.000270877 0.000000000 10 1 -0.000099725 0.000026088 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103340 RMS 0.000349271 Leave Link 716 at Thu Dec 4 11:33:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000720144 RMS 0.000250251 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 --- 0.00912 0.02110 0.02110 0.03233 0.03233 Eigenvalues --- 0.03233 0.03233 0.15483 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16121 0.22000 0.23252 Eigenvalues --- 0.34576 0.35470 0.35664 0.35792 0.35829 Eigenvalues --- 0.35843 0.36466 0.63581 0.697711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 25.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101605 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80827 0.00045 0.00000 0.00126 0.00126 2.80953 R2 2.54974 -0.00072 0.00000 -0.00123 -0.00123 2.54852 R3 2.04854 -0.00027 0.00000 -0.00076 -0.00076 2.04778 R4 2.54974 -0.00072 0.00000 -0.00123 -0.00123 2.54852 R5 2.04854 -0.00027 0.00000 -0.00076 -0.00076 2.04778 R6 2.04258 -0.00010 0.00000 -0.00026 -0.00026 2.04232 R7 2.04347 -0.00018 0.00000 -0.00049 -0.00049 2.04297 R8 2.04347 -0.00018 0.00000 -0.00049 -0.00049 2.04297 R9 2.04258 -0.00010 0.00000 -0.00026 -0.00026 2.04232 A1 2.15802 0.00042 0.00000 0.00185 0.00185 2.15987 A2 2.03197 -0.00020 0.00000 -0.00083 -0.00083 2.03114 A3 2.09320 -0.00022 0.00000 -0.00102 -0.00102 2.09217 A4 2.15802 0.00042 0.00000 0.00185 0.00185 2.15987 A5 2.03197 -0.00020 0.00000 -0.00083 -0.00083 2.03114 A6 2.09320 -0.00022 0.00000 -0.00102 -0.00102 2.09217 A7 2.12486 0.00004 0.00000 0.00021 0.00021 2.12507 A8 2.12530 -0.00015 0.00000 -0.00092 -0.00092 2.12437 A9 2.03302 0.00011 0.00000 0.00072 0.00072 2.03374 A10 2.12530 -0.00015 0.00000 -0.00092 -0.00092 2.12437 A11 2.12486 0.00004 0.00000 0.00021 0.00021 2.12507 A12 2.03302 0.00011 0.00000 0.00072 0.00072 2.03374 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000720 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.002546 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-2.874847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 4 11:33:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626313 -0.400413 0.000000 2 6 0 -0.626313 0.400413 0.000000 3 6 0 -1.861597 -0.140737 0.000000 4 6 0 1.861597 0.140737 0.000000 5 1 0 -0.508989 1.477680 0.000000 6 1 0 -2.751359 0.472728 0.000000 7 1 0 2.013185 1.211151 0.000000 8 1 0 -2.013185 -1.211151 0.000000 9 1 0 0.508989 -1.477680 0.000000 10 1 0 2.751359 -0.472728 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486739 0.000000 3 C 2.501425 1.348617 0.000000 4 C 1.348617 2.501425 3.733818 0.000000 5 H 2.194571 1.083638 2.109223 2.721597 0.000000 6 H 3.488703 2.126276 1.080748 4.624887 2.457266 7 H 2.126159 2.761204 4.103844 1.081094 2.536218 8 H 2.761204 2.126159 1.081094 4.103844 3.080977 9 H 1.083638 2.194571 2.721597 2.109223 3.125770 10 H 2.126276 3.488703 4.624887 1.080748 3.799206 6 7 8 9 10 6 H 0.000000 7 H 4.821427 0.000000 8 H 1.838572 4.698852 0.000000 9 H 3.799206 3.080977 2.536218 0.000000 10 H 5.583350 1.838572 4.821427 2.457266 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2H[SGH(C4H6)] Deg. of freedom 9 Full point group C2H Rotational constants (GHZ): 41.6936967 4.3362379 3.9277437 Leave Link 202 at Thu Dec 4 11:33:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9013681610 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 4 11:33:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.918D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 4 11:33:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 4 11:33:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Dec 4 11:33:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 4 11:33:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic 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 0.000000 UV 0.000000 TOTAL -153.104146 ITN= 1 MaxIt= 64 E= -153.1041458572 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1041464893 DE=-6.32D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.1041466251 DE=-1.36D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.1041466651 DE=-4.00D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.1041466748 DE=-9.76D-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 -152.8267550312 ( 3) 0.5558998 ( 4)-0.5031964 ( 5)-0.4370802 ( 9)-0.2542511 ( 11)-0.2347320 ( 12) 0.1846494 ( 16) 0.1731240 ( 10) 0.1653272 ( 18)-0.1239859 ( 17)-0.1159312 ( 1)-0.0774771 ( 20)-0.0277721 ( 14) 0.0000000 ( 19) 0.0000000 ( 13) 0.0000000 ( 6) 0.0000000 ( 7) 0.0000000 ( 8) 0.0000000 ( 15) 0.0000000 ( 2) 0.0000000 ( ( 2) EIGENVALUE -153.1041466771 ( 1) 0.9083881 ( 10) 0.2427080 ( 3)-0.2098983 ( 4)-0.1647361 ( 5)-0.1267256 ( 16)-0.0962802 ( 9)-0.0771013 ( 11)-0.0746258 ( 12)-0.0695692 ( 20) 0.0528660 ( 18)-0.0146633 ( 17)-0.0060028 ( 8) 0.0000000 ( 15) 0.0000000 ( 7) 0.0000000 ( 6) 0.0000000 ( 19) 0.0000000 ( 2) 0.0000000 ( 13) 0.0000000 ( 14) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187281D+01 2 0.628955D-14 0.181489D+01 3 0.450245D+00 0.248396D-14 0.196766D+00 4 0.912692D-13 -0.376345D+00 0.909647D-14 0.115540D+00 Density Matrix for State 1 1 2 3 4 1 0.145234D+01 2 0.198528D-13 0.973557D+00 3 -0.450245D+00 -0.102143D-14 0.110577D+01 4 0.261162D-13 0.376345D+00 -0.341892D-13 0.468337D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166257D+01 2 0.130712D-13 0.139422D+01 3 0.458792D-07 0.731263D-15 0.651266D+00 4 0.586927D-13 0.477275D-07 -0.125464D-13 0.291939D+00 MCSCF converged. Leave Link 510 at Thu Dec 4 11:33:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 4 11:33:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 4 11:33:53 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= 0.2773916 Derivative Coupling -0.1139785720 0.0287205797 0.0000000000 0.1139785720 -0.0287205797 0.0000000000 -0.0402021468 -0.0177664993 0.0000000000 0.0402021468 0.0177664993 0.0000000000 -0.0001165202 0.0002140087 0.0000000000 -0.0001234286 -0.0002417785 0.0000000000 -0.0000399505 -0.0002985062 0.0000000000 0.0000399505 0.0002985062 0.0000000000 0.0001165202 -0.0002140087 0.0000000000 0.0001234286 0.0002417785 0.0000000000 Unscaled Gradient Difference -0.2713379461 -0.0497996119 0.0000000001 0.2713379461 0.0497996119 -0.0000000001 -0.2096586134 -0.0910685776 0.0000000001 0.2096586134 0.0910685776 -0.0000000001 -0.0002385098 -0.0018920020 0.0000000000 0.0021364370 -0.0020881834 0.0000000000 -0.0002254454 -0.0032350722 0.0000000000 0.0002254454 0.0032350722 0.0000000000 0.0002385098 0.0018920020 0.0000000000 -0.0021364370 0.0020881834 0.0000000000 Gradient of iOther State 0.2713783384 0.0496856924 0.0000000000 -0.2713783384 -0.0496856924 0.0000000000 0.2096229727 0.0910985682 0.0000000000 -0.2096229727 -0.0910985682 0.0000000000 0.0001774262 0.0017563455 0.0000000000 -0.0021442809 0.0020712996 0.0000000000 0.0001796920 0.0031611281 0.0000000000 -0.0001796920 -0.0031611281 0.0000000000 -0.0001774262 -0.0017563455 0.0000000000 0.0021442809 -0.0020712996 0.0000000000 Gradient of iVec State. 0.0000403923 -0.0001139194 0.0000000000 -0.0000403923 0.0001139194 0.0000000000 -0.0000356407 0.0000299906 0.0000000000 0.0000356407 -0.0000299906 0.0000000000 -0.0000610836 -0.0001356565 0.0000000000 -0.0000078439 -0.0000168838 0.0000000000 -0.0000457534 -0.0000739441 0.0000000000 0.0000457534 0.0000739441 0.0000000000 0.0000610836 0.0001356565 0.0000000000 0.0000078439 0.0000168838 0.0000000000 The angle between DerCp and UGrDif has cos= 0.879 and it is: 0.496 rad or : 28.42 degrees. The length**2 of DerCp is:0.0315 and GrDif is:0.2568 But the length of DerCp is:0.1775 and GrDif is:0.5067 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1775) and UGrDif(L=0.5067) is 28.42 degs Angle of Force (L=0.0003) and UGrDif(L=0.5067) is 90.00 degs Angle of Force (L=0.0003) and DerCp (L=0.1775) is 104.87 degs Angle of UGrDif(L=0.5067) and DerCp (L=0.1775) is 28.42 degs Angle of UGrDif(L=0.5067) and Force (L=0.0003) is 90.00 degs Angle of Dercpl(L=0.1775) and Force (L=0.0003) is 90.00 degs Projected Gradient of iVec State. -0.0000189861 -0.0000278776 0.0000000000 0.0000189861 0.0000278776 0.0000000000 0.0000119575 0.0000500718 0.0000000000 -0.0000119575 -0.0000500718 0.0000000000 -0.0000611677 -0.0001341005 0.0000000000 -0.0000093700 -0.0000161000 0.0000000000 -0.0000456958 -0.0000725812 0.0000000000 0.0000456958 0.0000725812 0.0000000000 0.0000611677 0.0001341005 0.0000000000 0.0000093700 0.0000161000 0.0000000000 Projected Ivec Gradient: RMS= 0.00005 MAX= 0.00013 Leave Link 1003 at Thu Dec 4 11:33:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040392 0.000113919 0.000000000 2 6 0.000040392 -0.000113919 0.000000000 3 6 0.000035641 -0.000029991 0.000000000 4 6 -0.000035641 0.000029991 0.000000000 5 1 0.000061084 0.000135657 0.000000000 6 1 0.000007844 0.000016884 0.000000000 7 1 0.000045753 0.000073944 0.000000000 8 1 -0.000045753 -0.000073944 0.000000000 9 1 -0.000061084 -0.000135657 0.000000000 10 1 -0.000007844 -0.000016884 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135657 RMS 0.000055869 Leave Link 716 at Thu Dec 4 11:33:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141473 RMS 0.000053195 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 --- 0.00912 0.02110 0.02110 0.03233 0.03233 Eigenvalues --- 0.03233 0.03233 0.15457 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16433 0.22000 0.22724 Eigenvalues --- 0.34320 0.35470 0.35692 0.35789 0.35792 Eigenvalues --- 0.35843 0.42350 0.63581 0.676281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 25.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023070 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80953 -0.00012 0.00000 -0.00025 -0.00025 2.80928 R2 2.54852 0.00004 0.00000 0.00002 0.00002 2.54854 R3 2.04778 0.00014 0.00000 0.00033 0.00033 2.04810 R4 2.54852 0.00004 0.00000 0.00002 0.00002 2.54854 R5 2.04778 0.00014 0.00000 0.00033 0.00033 2.04810 R6 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R7 2.04297 0.00008 0.00000 0.00018 0.00018 2.04315 R8 2.04297 0.00008 0.00000 0.00018 0.00018 2.04315 R9 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A1 2.15987 -0.00003 0.00000 -0.00006 -0.00006 2.15981 A2 2.03114 -0.00003 0.00000 -0.00024 -0.00024 2.03090 A3 2.09217 0.00006 0.00000 0.00030 0.00030 2.09247 A4 2.15987 -0.00003 0.00000 -0.00006 -0.00006 2.15981 A5 2.03114 -0.00003 0.00000 -0.00024 -0.00024 2.03090 A6 2.09217 0.00006 0.00000 0.00030 0.00030 2.09247 A7 2.12507 -0.00005 0.00000 -0.00025 -0.00025 2.12482 A8 2.12437 0.00006 0.00000 0.00031 0.00031 2.12468 A9 2.03374 -0.00001 0.00000 -0.00006 -0.00006 2.03368 A10 2.12437 0.00006 0.00000 0.00031 0.00031 2.12468 A11 2.12507 -0.00005 0.00000 -0.00025 -0.00025 2.12482 A12 2.03374 -0.00001 0.00000 -0.00006 -0.00006 2.03368 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000141 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000562 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.357299D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4867 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3486 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0836 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3486 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0836 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0811 -DE/DX = 0.0001 ! ! R8 R(4,7) 1.0811 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,4) 123.7514 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.3759 -DE/DX = 0.0 ! ! A3 A(4,1,9) 119.8727 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 123.7514 -DE/DX = 0.0 ! ! A5 A(1,2,5) 116.3759 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.8727 -DE/DX = 0.0001 ! ! A7 A(2,3,6) 121.7577 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.7176 -DE/DX = 0.0001 ! ! A9 A(6,3,8) 116.5247 -DE/DX = 0.0 ! ! A10 A(1,4,7) 121.7176 -DE/DX = 0.0001 ! ! A11 A(1,4,10) 121.7577 -DE/DX = 0.0 ! ! A12 A(7,4,10) 116.5247 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 180.0 -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 0.025 Angstoms. Leave Link 103 at Thu Dec 4 11:33:55 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 0.626313 -0.400413 0.000000 2 6 0 -0.626313 0.400413 0.000000 3 6 0 -1.861597 -0.140737 0.000000 4 6 0 1.861597 0.140737 0.000000 5 1 0 -0.508989 1.477680 0.000000 6 1 0 -2.751359 0.472728 0.000000 7 1 0 2.013185 1.211151 0.000000 8 1 0 -2.013185 -1.211151 0.000000 9 1 0 0.508989 -1.477680 0.000000 10 1 0 2.751359 -0.472728 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486739 0.000000 3 C 2.501425 1.348617 0.000000 4 C 1.348617 2.501425 3.733818 0.000000 5 H 2.194571 1.083638 2.109223 2.721597 0.000000 6 H 3.488703 2.126276 1.080748 4.624887 2.457266 7 H 2.126159 2.761204 4.103844 1.081094 2.536218 8 H 2.761204 2.126159 1.081094 4.103844 3.080977 9 H 1.083638 2.194571 2.721597 2.109223 3.125770 10 H 2.126276 3.488703 4.624887 1.080748 3.799206 6 7 8 9 10 6 H 0.000000 7 H 4.821427 0.000000 8 H 1.838572 4.698852 0.000000 9 H 3.799206 3.080977 2.536218 0.000000 10 H 5.583350 1.838572 4.821427 2.457266 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2H[SGH(C4H6)] Deg. of freedom 9 Full point group C2H Rotational constants (GHZ): 41.6936967 4.3362379 3.9277437 Leave Link 202 at Thu Dec 4 11:33:55 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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0.37503 0.46188 20 2PZ 0.66781 -0.44597 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.38205 0.63186 -0.48716 22 6 H 1S 0.00000 0.00000 0.39615 0.42987 -0.45985 23 7 H 1S 0.00000 0.00000 -0.60806 -0.42392 -0.38632 24 8 H 1S 0.00000 0.00000 0.60806 -0.42392 0.38632 25 9 H 1S 0.00000 0.00000 -0.38205 0.63186 0.48716 26 10 H 1S 0.00000 0.00000 -0.39615 0.42987 0.45985 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 -0.15868 -0.05281 0.08572 -0.09253 -0.00172 2 2S 0.96788 0.41360 -0.60540 0.66334 -0.02855 3 2PX -0.27661 0.68300 -0.26975 0.39970 -0.75994 4 2PY -0.05130 0.64230 0.38158 0.45319 0.47582 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S 0.15868 -0.05281 0.08572 0.09253 0.00172 7 2S -0.96788 0.41360 -0.60540 -0.66334 0.02855 8 2PX -0.27661 -0.68300 0.26975 0.39970 -0.75994 9 2PY -0.05130 -0.64230 -0.38158 0.45319 0.47582 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S -0.10500 0.07143 -0.03550 -0.05505 0.02953 12 2S 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0.00000 16 4 C 1S -0.14288 17 2S 0.92172 18 2PX 0.36040 19 2PY 0.16507 20 2PZ 0.00000 21 5 H 1S 0.02740 22 6 H 1S -0.63350 23 7 H 1S -0.64712 24 8 H 1S -0.64712 25 9 H 1S 0.02740 26 10 H 1S -0.63350 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.06994 2 2S -0.21250 0.80955 3 2PX -0.00074 -0.02568 0.59763 4 2PY 0.00204 -0.01087 0.00271 0.61025 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.82223 6 2 C 1S 0.02078 -0.05744 0.08476 -0.05881 0.00000 7 2S -0.05744 0.10707 -0.23995 0.17652 0.00000 8 2PX -0.08476 0.23995 -0.32565 0.21987 0.00000 9 2PY 0.05881 -0.17652 0.21987 -0.15268 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.12186 11 3 C 1S -0.00532 0.01900 -0.02315 -0.00025 0.00000 12 2S 0.01674 -0.05427 0.08176 0.01077 0.00000 13 2PX 0.02154 -0.08617 0.09161 -0.02555 0.00000 14 2PY -0.00700 0.03523 -0.00333 -0.00770 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06766 16 4 C 1S 0.02681 -0.06773 -0.10619 -0.05019 0.00000 17 2S -0.06833 0.09312 0.26307 0.13499 0.00000 18 2PX 0.10730 -0.27072 -0.37354 -0.17685 0.00000 19 2PY 0.04526 -0.11313 -0.17120 -0.06952 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.64806 21 5 H 1S 0.02682 -0.10265 0.07546 -0.10865 0.00000 22 6 H 1S -0.02092 0.08643 -0.08875 0.03878 0.00000 23 7 H 1S 0.02538 -0.08676 -0.07319 -0.10258 0.00000 24 8 H 1S 0.01522 -0.06140 0.05749 -0.02016 0.00000 25 9 H 1S -0.10871 0.27723 -0.05323 -0.55412 0.00000 26 10 H 1S 0.02744 -0.09088 -0.11807 0.01438 0.00000 6 7 8 9 10 6 2 C 1S 2.06994 7 2S -0.21250 0.80955 8 2PX 0.00074 0.02568 0.59763 9 2PY -0.00204 0.01087 0.00271 0.61025 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.82223 11 3 C 1S 0.02681 -0.06773 0.10619 0.05019 0.00000 12 2S -0.06833 0.09312 -0.26307 -0.13499 0.00000 13 2PX -0.10730 0.27072 -0.37354 -0.17685 0.00000 14 2PY -0.04526 0.11313 -0.17120 -0.06952 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.64806 16 4 C 1S -0.00532 0.01900 0.02315 0.00025 0.00000 17 2S 0.01674 -0.05427 -0.08176 -0.01077 0.00000 18 2PX -0.02154 0.08617 0.09161 -0.02555 0.00000 19 2PY 0.00700 -0.03523 -0.00333 -0.00770 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06766 21 5 H 1S -0.10871 0.27723 0.05323 0.55412 0.00000 22 6 H 1S 0.02744 -0.09088 0.11807 -0.01438 0.00000 23 7 H 1S 0.01522 -0.06140 -0.05749 0.02016 0.00000 24 8 H 1S 0.02538 -0.08676 0.07319 0.10258 0.00000 25 9 H 1S 0.02682 -0.10265 -0.07546 0.10865 0.00000 26 10 H 1S -0.02092 0.08643 0.08875 -0.03878 0.00000 11 12 13 14 15 11 3 C 1S 2.07013 12 2S -0.21110 0.79898 13 2PX 0.00031 -0.02179 0.60159 14 2PY 0.00031 -0.00970 -0.00840 0.61657 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.85576 16 4 C 1S 0.00340 -0.01240 -0.01263 -0.00227 0.00000 17 2S -0.01240 0.04186 0.04960 0.00758 0.00000 18 2PX 0.01263 -0.04960 -0.04644 -0.01027 0.00000 19 2PY 0.00227 -0.00758 -0.01027 0.00546 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19773 21 5 H 1S 0.02916 -0.10335 -0.07455 -0.10225 0.00000 22 6 H 1S -0.11034 0.28570 -0.44381 0.32712 0.00000 23 7 H 1S -0.00154 0.00337 0.01077 0.00502 0.00000 24 8 H 1S -0.10973 0.28192 -0.06224 -0.54887 0.00000 25 9 H 1S 0.01163 -0.04374 -0.03569 0.00018 0.00000 26 10 H 1S 0.00658 -0.02515 -0.03052 -0.01076 0.00000 16 17 18 19 20 16 4 C 1S 2.07013 17 2S -0.21110 0.79898 18 2PX -0.00031 0.02179 0.60159 19 2PY -0.00031 0.00970 -0.00840 0.61657 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.85576 21 5 H 1S 0.01163 -0.04374 0.03569 -0.00018 0.00000 22 6 H 1S 0.00658 -0.02515 0.03052 0.01076 0.00000 23 7 H 1S -0.10973 0.28192 0.06224 0.54887 0.00000 24 8 H 1S -0.00154 0.00337 -0.01077 -0.00502 0.00000 25 9 H 1S 0.02916 -0.10335 0.07455 0.10225 0.00000 26 10 H 1S -0.11034 0.28570 0.44381 -0.32712 0.00000 21 22 23 24 25 21 5 H 1S 0.60738 22 6 H 1S -0.08168 0.59744 23 7 H 1S 0.01386 -0.00677 0.59860 24 8 H 1S 0.12721 -0.15417 0.00248 0.59860 25 9 H 1S 0.10403 0.00021 0.12721 0.01386 0.60738 26 10 H 1S 0.00021 0.02183 -0.15417 -0.00677 -0.08168 26 26 10 H 1S 0.59744 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06994 2 2S -0.05278 0.80955 3 2PX 0.00000 0.00000 0.59763 4 2PY 0.00000 0.00000 0.00000 0.61025 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.82223 6 2 C 1S 0.00000 -0.00174 -0.00361 -0.00160 0.00000 7 2S -0.00174 0.03456 0.07199 0.03386 0.00000 8 2PX -0.00361 0.07199 0.05709 0.05018 0.00000 9 2PY -0.00160 0.03386 0.05018 -0.00546 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.02213 11 3 C 1S 0.00000 0.00003 0.00007 0.00000 0.00000 12 2S 0.00002 -0.00277 -0.00623 0.00009 0.00000 13 2PX 0.00007 -0.00657 -0.00953 -0.00033 0.00000 14 2PY 0.00000 -0.00028 -0.00004 -0.00015 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00142 16 4 C 1S 0.00000 -0.00287 -0.00684 -0.00142 0.00000 17 2S -0.00290 0.03640 0.09790 0.02201 0.00000 18 2PX -0.00691 0.10075 0.08886 0.03653 0.00000 19 2PY -0.00128 0.01844 0.03536 -0.00995 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.15142 21 5 H 1S 0.00013 -0.00930 -0.00460 -0.01097 0.00000 22 6 H 1S 0.00000 0.00046 0.00077 0.00009 0.00000 23 7 H 1S 0.00015 -0.00891 -0.00628 -0.01023 0.00000 24 8 H 1S 0.00001 -0.00179 -0.00236 0.00025 0.00000 25 9 H 1S -0.00687 0.13707 0.00271 0.25860 0.00000 26 10 H 1S 0.00016 -0.00933 -0.01552 -0.00006 0.00000 6 7 8 9 10 6 2 C 1S 2.06994 7 2S -0.05278 0.80955 8 2PX 0.00000 0.00000 0.59763 9 2PY 0.00000 0.00000 0.00000 0.61025 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.82223 11 3 C 1S 0.00000 -0.00287 -0.00684 -0.00142 0.00000 12 2S -0.00290 0.03640 0.09790 0.02201 0.00000 13 2PX -0.00691 0.10075 0.08886 0.03653 0.00000 14 2PY -0.00128 0.01844 0.03536 -0.00995 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.15142 16 4 C 1S 0.00000 0.00003 0.00007 0.00000 0.00000 17 2S 0.00002 -0.00277 -0.00623 0.00009 0.00000 18 2PX 0.00007 -0.00657 -0.00953 -0.00033 0.00000 19 2PY 0.00000 -0.00028 -0.00004 -0.00015 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00142 21 5 H 1S -0.00687 0.13707 0.00271 0.25860 0.00000 22 6 H 1S 0.00016 -0.00933 -0.01552 -0.00006 0.00000 23 7 H 1S 0.00001 -0.00179 -0.00236 0.00025 0.00000 24 8 H 1S 0.00015 -0.00891 -0.00628 -0.01023 0.00000 25 9 H 1S 0.00013 -0.00930 -0.00460 -0.01097 0.00000 26 10 H 1S 0.00000 0.00046 0.00077 0.00009 0.00000 11 12 13 14 15 11 3 C 1S 2.07013 12 2S -0.05243 0.79898 13 2PX 0.00000 0.00000 0.60159 14 2PY 0.00000 0.00000 0.00000 0.61657 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.85576 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00009 0.00020 0.00000 0.00000 18 2PX 0.00000 0.00020 0.00034 0.00001 0.00000 19 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 21 5 H 1S 0.00018 -0.01094 -0.00646 -0.01060 0.00000 22 6 H 1S -0.00702 0.14173 0.17189 0.08735 0.00000 23 7 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 24 8 H 1S -0.00698 0.13980 0.00410 0.25559 0.00000 25 9 H 1S 0.00001 -0.00139 -0.00144 0.00000 0.00000 26 10 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 16 17 18 19 20 16 4 C 1S 2.07013 17 2S -0.05243 0.79898 18 2PX 0.00000 0.00000 0.60159 19 2PY 0.00000 0.00000 0.00000 0.61657 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.85576 21 5 H 1S 0.00001 -0.00139 -0.00144 0.00000 0.00000 22 6 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 23 7 H 1S -0.00698 0.13980 0.00410 0.25559 0.00000 24 8 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 25 9 H 1S 0.00018 -0.01094 -0.00646 -0.01060 0.00000 26 10 H 1S -0.00702 0.14173 0.17189 0.08735 0.00000 21 22 23 24 25 21 5 H 1S 0.60738 22 6 H 1S -0.00438 0.59744 23 7 H 1S 0.00064 0.00000 0.59860 24 8 H 1S 0.00196 -0.02382 0.00000 0.59860 25 9 H 1S 0.00145 0.00000 0.00196 0.00064 0.60738 26 10 H 1S 0.00000 0.00000 -0.02382 0.00000 -0.00438 26 26 10 H 1S 0.59744 Gross orbital populations: 1 1 1 C 1S 1.99280 2 2S 1.14675 3 2PX 0.94754 4 2PY 0.97168 5 2PZ 0.99437 6 2 C 1S 1.99280 7 2S 1.14675 8 2PX 0.94754 9 2PY 0.97168 10 2PZ 0.99437 11 3 C 1S 1.99287 12 2S 1.16055 13 2PX 0.97309 14 2PY 0.99104 15 2PZ 1.00563 16 4 C 1S 1.99287 17 2S 1.16055 18 2PX 0.97309 19 2PY 0.99104 20 2PZ 1.00563 21 5 H 1S 0.94317 22 6 H 1S 0.93974 23 7 H 1S 0.94077 24 8 H 1S 0.94077 25 9 H 1S 0.94317 26 10 H 1S 0.93974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804042 0.406445 -0.027041 0.555507 -0.024740 0.001316 2 C 0.406445 4.804042 0.555507 -0.027041 0.391505 -0.024750 3 C -0.027041 0.555507 4.838181 0.000703 -0.027815 0.393952 4 C 0.555507 -0.027041 0.000703 4.838181 -0.002827 -0.000018 5 H -0.024740 0.391505 -0.027815 -0.002827 0.607380 -0.004380 6 H 0.001316 -0.024750 0.393952 -0.000018 -0.004380 0.597440 7 H -0.025266 -0.003889 0.000026 0.392521 0.000641 -0.000001 8 H -0.003889 -0.025266 0.392521 0.000026 0.001955 -0.023818 9 H 0.391505 -0.024740 -0.002827 -0.027815 0.001451 0.000001 10 H -0.024750 0.001316 -0.000018 0.393952 0.000001 0.000000 7 8 9 10 1 C -0.025266 -0.003889 0.391505 -0.024750 2 C -0.003889 -0.025266 -0.024740 0.001316 3 C 0.000026 0.392521 -0.002827 -0.000018 4 C 0.392521 0.000026 -0.027815 0.393952 5 H 0.000641 0.001955 0.001451 0.000001 6 H -0.000001 -0.023818 0.000001 0.000000 7 H 0.598603 0.000001 0.001955 -0.023818 8 H 0.000001 0.598603 0.000641 -0.000001 9 H 0.001955 0.000641 0.607380 -0.004380 10 H -0.023818 -0.000001 -0.004380 0.597440 Mulliken atomic charges: 1 1 C -0.053130 2 C -0.053130 3 C -0.123188 4 C -0.123188 5 H 0.056830 6 H 0.060259 7 H 0.059229 8 H 0.059229 9 H 0.056830 10 H 0.060259 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003701 2 C 0.003701 3 C -0.003701 4 C -0.003701 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): = 337.6003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6181 YY= -22.2776 ZZ= -25.0900 XY= 0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7105 YY= 1.0510 ZZ= -1.7615 XY= 0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.6914 YYYY= -59.0332 ZZZZ= -20.2255 XXXY= -7.1059 XXXZ= 0.0000 YYYX= -0.2057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.4637 XXZZ= -65.2122 YYZZ= -14.7839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6615 N-N= 1.029013681610D+02 E-N=-1.124365716191D+03 KE= 3.039801925025D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.62426 2 O 0.00000 15.65485 3 O 0.00000 15.63912 4 O 0.00000 15.63963 5 O 0.00000 1.41348 6 O 0.00000 1.44644 7 O 0.00000 1.29314 8 O 0.00000 1.07961 9 O 0.00000 1.07426 10 O 0.00000 0.96139 11 O 0.00000 1.31959 12 O 0.00000 1.06635 13 O 0.00000 1.18122 14 O 0.00000 1.17435 15 O 0.00000 1.35756 16 V 0.00000 1.71936 17 V 0.00000 2.00027 18 V 0.00000 2.49669 19 V 0.00000 2.21569 20 V 0.00000 2.04573 21 V 0.00000 2.87354 22 V 0.00000 3.35317 23 V 0.00000 2.70357 24 V 0.00000 3.08474 25 V 0.00000 2.99300 26 V 0.00000 2.45226 Total kinetic energy from orbitals= 1.518505321359D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Dec 4 11:33:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) Test job not archived. 1\1\GINC-CX1-1-5-7\FOpt\CASSCF\STO-3G\C4H6\CALLAN\04-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\\butadie ne casscf optimisation\\0,1\C,0.6263131281,-0.4004125247,0.0000000001\ C,-0.6263131281,0.4004125247,-0.0000000001\C,-1.8615966248,-0.14073726 67,0.0000000001\C,1.8615966248,0.1407372667,-0.0000000001\H,-0.5089889 705,1.4776803659,0.0000000001\H,-2.7513593278,0.472727964,-0.000000000 1\H,2.013185497,1.2111509476,-0.0000000001\H,-2.013185497,-1.211150947 6,0.0000000001\H,0.5089889705,-1.4776803659,-0.0000000001\H,2.75135932 78,-0.472727964,0.0000000001\\Version=AM64L-G03RevD.02\HF=-153.1041467 \RMSD=0.000e+00\RMSF=5.587e-05\Thermal=0.\Dipole=0.,0.,0.\PG=C02H [SGH (C4H6)]\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 4 11:33:56 2008.