Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/butadiene/butadiene-ci-ro2.com Output=/home/callan/butadiene/butadiene-ci-ro2.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2185035.cx1/Gau-23357.inp -scrdir=/tmp/pbs.2185035.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 23358. 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 28-Nov-2008 ****************************************** %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %chk=/work/callan/butadiene/butadiene-ci-ro2.chk ---------------------------------------------------------------------- #P CAS(4,4,nroot=2,StateAverage)/sto-3g pop=full nosymm opt=Conical gu ess=read ---------------------------------------------------------------------- 1/9=11,11=1,18=20,19=9,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=4,18=4/1,5; 5/5=2,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=600005,28=2,31=1/3; 6/7=3,28=1/1; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=5,7=6,16=3,17=4,18=4/1,5; 5/5=2,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=600005,28=2,31=1/3; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(-8); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Nov 28 12:18:47 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ---------------------------------------------------------------------- butadiene conical intersection opt on geom with 7 and 10 switched then reoriente ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.49649 -0.11351 -0.60404 C -0.6995 0.69312 -0.45689 C -1.33866 -0.25626 0.504 C 1.53352 -0.20363 0.48827 H -1.25019 1.02383 -1.33197 H -1.85324 -1.12681 0.11533 H 1.78221 0.69821 1.03488 H -0.97083 -0.32463 1.51803 H 0.7483 -0.56561 -1.55995 H 1.6408 -1.13051 1.04124 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Nov 28 12:18:47 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) 1.4501 estimate D2E/DX2 ! ! R2 R(1,4) 1.5089 estimate D2E/DX2 ! ! R3 R(1,9) 1.087 estimate D2E/DX2 ! ! R4 R(2,3) 1.4944 estimate D2E/DX2 ! ! R5 R(2,5) 1.0855 estimate D2E/DX2 ! ! R6 R(3,6) 1.0834 estimate D2E/DX2 ! ! R7 R(3,8) 1.0808 estimate D2E/DX2 ! ! R8 R(4,7) 1.0835 estimate D2E/DX2 ! ! R9 R(4,10) 1.0846 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.7776 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.7752 estimate D2E/DX2 ! ! A3 A(4,1,9) 116.9083 estimate D2E/DX2 ! ! A4 A(1,2,3) 93.7048 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.4025 estimate D2E/DX2 ! ! A6 A(3,2,5) 119.6639 estimate D2E/DX2 ! ! A7 A(2,3,6) 118.8793 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.8606 estimate D2E/DX2 ! ! A9 A(6,3,8) 116.5762 estimate D2E/DX2 ! ! A10 A(1,4,7) 118.2456 estimate D2E/DX2 ! ! A11 A(1,4,10) 119.2162 estimate D2E/DX2 ! ! A12 A(7,4,10) 115.5556 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -73.3192 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 158.8733 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 115.3617 estimate D2E/DX2 ! ! D4 D(9,1,2,5) -12.4458 estimate D2E/DX2 ! ! D5 D(2,1,4,7) -39.9463 estimate D2E/DX2 ! ! D6 D(2,1,4,10) 109.5408 estimate D2E/DX2 ! ! D7 D(9,1,4,7) 131.6921 estimate D2E/DX2 ! ! D8 D(9,1,4,10) -78.8208 estimate D2E/DX2 ! ! D9 D(1,2,3,6) -81.9179 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 73.0129 estimate D2E/DX2 ! ! D11 D(5,2,3,6) 46.4345 estimate D2E/DX2 ! ! D12 D(5,2,3,8) -158.6347 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 28 12:18:47 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496488 -0.113510 -0.604042 2 6 0 -0.699501 0.693123 -0.456889 3 6 0 -1.338656 -0.256257 0.503999 4 6 0 1.533519 -0.203633 0.488268 5 1 0 -1.250190 1.023829 -1.331966 6 1 0 -1.853242 -1.126807 0.115326 7 1 0 1.782211 0.698208 1.034879 8 1 0 -0.970829 -0.324634 1.518029 9 1 0 0.748296 -0.565609 -1.559945 10 1 0 1.640803 -1.130513 1.041245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450069 0.000000 3 C 2.148461 1.494372 0.000000 4 C 1.508873 2.585318 2.872700 0.000000 5 H 2.207781 1.085534 2.239914 3.545272 0.000000 6 H 2.658099 2.229505 1.083385 3.530083 2.661496 7 H 2.235628 2.895564 3.306455 1.083489 3.860497 8 H 2.588586 2.238247 1.080846 2.710500 3.165259 9 H 1.086992 2.212974 2.951429 2.223236 2.563637 10 H 2.247381 3.323714 3.151211 1.084620 4.316383 6 7 8 9 10 6 H 0.000000 7 H 4.170465 0.000000 8 H 1.841116 2.976385 0.000000 9 H 3.144754 3.065832 3.533749 0.000000 10 H 3.614649 1.834191 2.774416 2.807468 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 15.6351976 6.3467082 5.2280651 Leave Link 202 at Fri Nov 28 12:18:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.5562391129 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 28 12:18:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.196D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Fri Nov 28 12:18:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 28 12:18:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/butadiene/butadiene-ci-ro2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Nov 28 12:18:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Fri Nov 28 12:18:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.040019 CU -0.023617 UV -0.008879 TOTAL -151.249224 ITN= 1 MaxIt= 64 E= -151.1767086734 DE=-1.51D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 15 10 Step scaled by 0.978105783698406 ITN= 2 MaxIt= 64 E= -151.3049544952 DE=-1.28D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 16 15 Step scaled by 0.807443920707141 ITN= 3 MaxIt= 64 E= -151.5175370056 DE=-2.13D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 15 14 Step scaled by 0.450137472528432 ITN= 4 MaxIt= 64 E= -151.8391745075 DE=-3.22D-01 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.2607727373 DE=-4.22D-01 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -152.6074802062 DE=-3.47D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 17 10 Step scaled by 0.733776433409735 ITN= 7 MaxIt= 64 E= -152.6987276249 DE=-9.12D-02 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8255642129 DE=-1.27D-01 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8585358449 DE=-3.30D-02 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8731413190 DE=-1.46D-02 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8865778837 DE=-1.34D-02 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8946747823 DE=-8.10D-03 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8973679013 DE=-2.69D-03 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8977441273 DE=-3.76D-04 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8978553151 DE=-1.11D-04 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8979113658 DE=-5.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8979440398 DE=-3.27D-05 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8979638989 DE=-1.99D-05 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8979761477 DE=-1.22D-05 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8979837185 DE=-7.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8979883625 DE=-4.64D-06 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8979911709 DE=-2.81D-06 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -152.8979928450 DE=-1.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -152.8979938361 DE=-9.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -152.8979944254 DE=-5.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -152.8979947806 DE=-3.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -152.8979949984 DE=-2.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -152.8979951341 DE=-1.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -152.8979952199 DE=-8.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -152.8979952748 DE=-5.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 31 MaxIt= 64 E= -152.8979953101 DE=-3.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 32 MaxIt= 64 E= -152.8979953329 DE=-2.29D-08 Acc= 1.00D-08 Lan= 0 ITN= 33 MaxIt= 64 E= -152.8979953478 DE=-1.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 34 MaxIt= 64 E= -152.8979953575 DE=-9.68D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8980087579 ( 20) 0.5647362 ( 19) 0.4292245 ( 7)-0.3974491 ( 18) 0.3162832 ( 13) 0.2722777 ( 11)-0.1943463 ( 2)-0.1790753 ( 16)-0.1648591 ( 3)-0.1314629 ( 1) 0.1268031 ( 4) 0.0968680 ( 17) 0.0794168 ( 9)-0.0769775 ( 14)-0.0717222 ( 5) 0.0560231 ( 10) 0.0438548 ( 6) 0.0430426 ( 15)-0.0195150 ( 12) 0.0134550 ( 8) 0.0094062 ( ( 2) EIGENVALUE -152.8979953638 ( 18) 0.6511522 ( 14)-0.4606991 ( 15)-0.3034916 ( 20)-0.2697217 ( 6) 0.2345814 ( 4) 0.1941491 ( 10)-0.1792920 ( 8) 0.1672475 ( 19)-0.1039441 ( 16) 0.0895562 ( 12) 0.0889656 ( 3) 0.0747651 ( 11) 0.0693969 ( 1)-0.0575201 ( 2) 0.0380385 ( 7) 0.0334971 ( 5) 0.0299555 ( 13)-0.0283602 ( 9) 0.0277414 ( 17) 0.0238013 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.923466D+00 2 -0.266740D+00 0.478184D+00 3 -0.282609D+00 -0.448547D+00 0.969554D+00 4 -0.201032D+00 0.217701D+00 -0.214049D+00 0.162880D+01 Density Matrix for State 1 1 2 3 4 1 0.647597D+00 2 0.266740D+00 0.500428D+00 3 0.282609D+00 0.448547D+00 0.126128D+01 4 0.201032D+00 -0.217701D+00 0.214049D+00 0.159070D+01 Final State Averaged Density Matrix 1 2 3 4 1 0.785532D+00 2 0.270280D-09 0.489306D+00 3 0.298978D-08 -0.365619D-08 0.111542D+01 4 -0.625179D-07 -0.217148D-07 0.141199D-07 0.160975D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Nov 28 12:18:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Fri Nov 28 12:18:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Fri Nov 28 12:18:52 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= -0.0000134 Derivative Coupling 0.0340419662 -0.0257748754 0.0304458114 -0.0356170611 0.0379823779 0.0092693632 0.0280365885 -0.0095116513 -0.0372969825 -0.0075689568 0.0124266476 -0.0146561196 -0.0001225002 0.0030416846 0.0024630311 -0.0071071150 0.0008139007 0.0028306232 -0.0043797161 -0.0002472831 0.0045707864 0.0029651968 -0.0007140376 0.0000738473 -0.0149692783 -0.0168008937 0.0065915953 0.0047208761 -0.0012158696 -0.0042919557 Unscaled Gradient Difference 0.1343126964 0.0098170096 0.0175392395 -0.0222424451 -0.0369123640 0.0195243783 -0.0547603496 0.0302242005 0.0098766550 -0.0429056039 0.0058437364 -0.0436129110 -0.0031162965 -0.0043366723 -0.0025369711 -0.0155894714 0.0106044475 0.0032002838 -0.0146764848 -0.0005982678 0.0107612426 0.0097178631 -0.0045730434 -0.0047070366 -0.0092795599 -0.0062219466 0.0036705584 0.0185396516 -0.0038470999 -0.0137154389 Gradient of iOther State -0.1253618956 -0.0117014936 -0.0140386264 0.0180655888 0.0386888624 -0.0178146855 0.0548826844 -0.0297474687 -0.0128077913 0.0403409337 -0.0044643374 0.0403851067 0.0029679730 0.0044192026 0.0026455488 0.0142666042 -0.0100570993 -0.0028036721 0.0136355260 0.0005473817 -0.0098771938 -0.0090248517 0.0043091200 0.0045016826 0.0075251799 0.0044364466 -0.0029160459 -0.0172977426 0.0035693856 0.0127256769 Gradient of iVec State. 0.0089508008 -0.0018844840 0.0035006132 -0.0041768563 0.0017764984 0.0017096927 0.0001223348 0.0004767318 -0.0029311364 -0.0025646703 0.0013793991 -0.0032278043 -0.0001483234 0.0000825303 0.0001085777 -0.0013228672 0.0005473481 0.0003966117 -0.0010409588 -0.0000508860 0.0008840488 0.0006930114 -0.0002639234 -0.0002053540 -0.0017543800 -0.0017855001 0.0007545125 0.0012419091 -0.0002777143 -0.0009897619 The angle between DerCp and UGrDif has cos= 0.240 and it is: 1.328 rad or : 76.09 degrees. The length**2 of DerCp is:0.0090 and GrDif is:0.0300 But the length of DerCp is:0.0946 and GrDif is:0.1733 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0946) and UGrDif(L=0.1733) is 76.09 degs Angle of Force (L=0.0127) and UGrDif(L=0.1733) is 40.54 degs Angle of Force (L=0.0127) and DerCp (L=0.0946) is 35.55 degs Angle of UGrDif(L=0.1733) and DerCp (L=0.0946) is 76.09 degs Angle of UGrDif(L=0.1733) and Force (L=0.0000) is 90.00 degs Angle of Dercpl(L=0.0946) and Force (L=0.0000) is 90.00 degs Projected Gradient of iVec State. -0.0000051701 0.0000006872 -0.0000053522 0.0000002980 -0.0000160617 0.0000195274 0.0000071243 0.0000044968 -0.0000131853 -0.0000007721 0.0000061521 0.0000040136 -0.0000004967 -0.0000004030 -0.0000013712 0.0000002353 0.0000086294 0.0000017405 -0.0000030295 -0.0000023982 0.0000008452 -0.0000001021 0.0000010174 -0.0000053313 -0.0000018003 -0.0000025700 0.0000010261 0.0000037131 0.0000004500 -0.0000019129 Projected Ivec Gradient: RMS= 0.00001 MAX= 0.00002 SCoeff= 1.546004450938856E-004 Scaled Projected Gradient of iVec State. 0.0000155948 0.0000022049 -0.0000026406 -0.0000031407 -0.0000217683 0.0000225459 -0.0000013417 0.0000091695 -0.0000116584 -0.0000074053 0.0000070555 -0.0000027290 -0.0000009785 -0.0000010735 -0.0000017634 -0.0000021748 0.0000102689 0.0000022353 -0.0000052985 -0.0000024907 0.0000025089 0.0000014003 0.0000003104 -0.0000060590 -0.0000032349 -0.0000035319 0.0000015936 0.0000065793 -0.0000001448 -0.0000040333 Leave Link 1003 at Fri Nov 28 12:18:53 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 0.01242 0.00075 0.99214 0.01429 0.14374 2 2S -0.00520 -0.00648 0.03476 -0.00051 -0.38223 3 2PX -0.00283 0.00369 -0.00006 0.00073 0.05036 4 2PY 0.00009 -0.00271 0.00075 0.00047 -0.04682 5 2PZ -0.00312 0.00002 -0.00002 -0.00085 -0.02982 6 2 C 1S 0.00136 0.99236 -0.00004 0.00445 0.14918 7 2S 0.00010 0.03471 -0.00589 -0.00546 -0.39987 8 2PX -0.00008 -0.00020 -0.00365 0.00186 -0.03416 9 2PY -0.00004 -0.00456 0.00212 0.00240 0.11626 10 2PZ 0.00001 -0.00135 0.00079 -0.00269 -0.00794 11 3 C 1S -0.00967 -0.00355 -0.01372 0.99222 0.11000 12 2S -0.00029 -0.00614 -0.00138 0.03450 -0.29354 13 2PX -0.00019 -0.00146 -0.00122 0.00174 -0.05196 14 2PY -0.00005 -0.00291 0.00052 -0.00118 -0.03205 15 2PZ 0.00005 0.00303 0.00040 -0.00045 0.05049 16 4 C 1S 0.99233 -0.00135 -0.01162 0.00953 0.07569 17 2S 0.03408 0.00003 -0.00607 0.00034 -0.20663 18 2PX -0.00184 0.00004 0.00299 0.00005 0.05240 19 2PY 0.00018 0.00003 -0.00036 -0.00001 -0.00691 20 2PZ 0.00152 0.00004 0.00301 -0.00005 0.03207 21 5 H 1S -0.00004 -0.00680 0.00005 0.00002 -0.08972 22 6 H 1S 0.00003 -0.00003 0.00010 -0.00696 -0.06770 23 7 H 1S -0.00690 -0.00015 0.00004 -0.00003 -0.04733 24 8 H 1S -0.00034 -0.00002 0.00016 -0.00692 -0.07346 25 9 H 1S -0.00015 0.00003 -0.00686 -0.00015 -0.08448 26 10 H 1S -0.00691 -0.00002 0.00004 -0.00009 -0.04781 6 7 8 9 10 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S -0.08554 0.08998 -0.11199 0.01207 -0.00845 2 2S 0.25343 -0.27205 0.35976 -0.03910 0.02658 3 2PX 0.13428 0.08691 0.10612 0.11799 -0.03130 4 2PY -0.03164 -0.05881 -0.08534 -0.19083 0.04108 5 2PZ 0.05350 0.11862 -0.11876 -0.24250 0.16973 6 2 C 1S 0.07443 0.08203 0.10809 0.01357 -0.00210 7 2S -0.21294 -0.24752 -0.34096 -0.04181 0.01235 8 2PX 0.08814 -0.09351 0.14574 -0.21789 0.04316 9 2PY 0.05374 -0.00237 -0.03362 0.13696 -0.16922 10 2PZ -0.02230 0.14039 0.10499 -0.22741 0.21974 11 3 C 1S 0.11917 -0.14079 -0.04572 -0.01316 -0.00020 12 2S -0.34254 0.42836 0.14637 0.04463 0.00584 13 2PX -0.02231 -0.00316 -0.02516 -0.19517 -0.12062 14 2PY -0.00308 -0.08890 -0.12233 -0.19869 -0.01125 15 2PZ 0.03550 0.07704 0.11459 -0.11387 -0.43269 16 4 C 1S -0.16923 -0.09381 0.06580 -0.01527 -0.00469 17 2S 0.48505 0.28144 -0.20798 0.04562 0.01673 18 2PX -0.06125 0.01585 -0.08476 0.06232 -0.06369 19 2PY 0.00372 -0.01335 -0.02342 -0.17062 -0.17619 20 2PZ 0.01119 0.09551 -0.18559 0.06249 -0.07078 21 5 H 1S -0.07651 -0.12841 -0.26460 0.25034 -0.24150 22 6 H 1S -0.11150 0.18429 0.11320 0.27186 0.21492 23 7 H 1S 0.15703 0.12775 -0.17856 -0.05402 -0.18466 24 8 H 1S -0.09649 0.20713 0.12509 -0.10965 -0.42119 25 9 H 1S 0.08436 -0.13234 0.26516 0.24544 -0.14408 26 10 H 1S 0.15892 0.14052 -0.13749 0.17634 0.11264 11 12 13 14 15 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.02173 -0.00454 -0.00898 0.03570 0.02217 2 2S -0.08719 0.02546 0.03324 -0.14812 -0.11744 3 2PX 0.13980 0.35312 -0.01728 0.14145 0.45909 4 2PY -0.25312 -0.10965 0.08756 -0.03802 0.61456 5 2PZ -0.20203 0.32990 -0.00693 -0.05534 -0.23954 6 2 C 1S 0.00353 0.00143 0.01865 -0.06037 0.03722 7 2S -0.00708 -0.00518 -0.06520 0.27641 -0.17082 8 2PX -0.34306 -0.27784 0.07320 0.06679 -0.16990 9 2PY -0.10534 0.14422 0.00642 0.48436 -0.34642 10 2PZ 0.29731 -0.04871 -0.07677 0.33768 -0.15048 11 3 C 1S -0.03381 -0.00361 -0.00156 0.03165 -0.01689 12 2S 0.13047 0.01745 0.00102 -0.14676 0.06186 13 2PX 0.10736 -0.01128 -0.15941 0.63897 0.30758 14 2PY 0.34380 0.03456 -0.21091 -0.43387 -0.06624 15 2PZ -0.19765 -0.00729 -0.13254 -0.18003 -0.16116 16 4 C 1S 0.00071 -0.02549 -0.00324 0.00879 0.02035 17 2S -0.00779 0.09625 0.00921 -0.03515 -0.10533 18 2PX 0.08387 -0.26944 0.03379 0.07874 -0.42348 19 2PY 0.15916 0.06816 0.45679 -0.00851 0.02362 20 2PZ 0.04937 -0.37594 0.01135 0.00313 0.24499 21 5 H 1S -0.10739 0.23883 -0.01031 -0.02227 0.04084 22 6 H 1S -0.18732 -0.01633 0.26790 0.12584 -0.03280 23 7 H 1S 0.18685 -0.13804 0.36259 0.00826 -0.04754 24 8 H 1S -0.10332 0.00520 -0.15262 -0.01996 0.04554 25 9 H 1S 0.28914 -0.15392 -0.01393 0.10797 0.05953 26 10 H 1S -0.11574 -0.23009 -0.34573 0.00489 0.12840 16 17 18 19 20 V V V V V EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.01780 0.01820 0.08132 0.01211 0.03325 2 2S -0.08026 -0.07483 -0.52439 -0.09857 -0.23028 3 2PX 0.07526 0.29144 -0.14862 0.12757 0.51549 4 2PY 0.17859 0.45741 0.11530 0.18374 -0.54580 5 2PZ -0.08230 -0.19845 0.40706 0.12615 -0.53540 6 2 C 1S 0.02108 -0.05525 -0.05493 -0.07276 -0.06610 7 2S -0.10029 0.25000 0.34028 0.44821 0.43263 8 2PX -0.05368 0.14118 -0.12850 -0.25061 0.58337 9 2PY -0.34815 0.33509 -0.08687 -0.40903 -0.57595 10 2PZ -0.17874 0.23813 0.01223 0.36041 0.55145 11 3 C 1S -0.00834 -0.02893 -0.03471 0.01365 0.02742 12 2S 0.02385 0.12050 0.23602 -0.06920 -0.19437 13 2PX 0.25471 -0.36714 -0.33401 -0.19387 -0.31958 14 2PY -0.09284 0.24103 -0.55908 -0.51673 -0.35287 15 2PZ -0.07124 0.08004 -0.02357 0.58207 0.03590 16 4 C 1S -0.05395 -0.01177 0.06672 0.00506 -0.02426 17 2S 0.24799 0.04577 -0.44157 -0.03450 0.15972 18 2PX 0.64219 0.18627 -0.08812 -0.00738 -0.08502 19 2PY -0.04152 -0.03594 0.46516 -0.80643 0.35593 20 2PZ -0.49066 -0.11623 -0.41673 0.07844 0.08140 21 5 H 1S 0.02983 -0.13113 -0.18888 0.04688 0.52498 22 6 H 1S -0.05983 0.06139 -0.65773 -0.20415 -0.25130 23 7 H 1S -0.08285 -0.07606 0.04630 0.57279 -0.30952 24 8 H 1S 0.06046 -0.05415 -0.01389 -0.39423 0.11877 25 9 H 1S -0.12043 0.04177 0.64073 0.17139 -0.52468 26 10 H 1S -0.03654 0.07924 0.75538 -0.60833 0.14679 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 -0.01884 -0.08996 -0.10089 -0.01606 0.16458 2 2S 0.14306 0.52797 0.65268 0.08236 -0.98797 3 2PX 0.29863 0.14925 -0.20640 0.35817 -0.14707 4 2PY -0.28913 0.09190 0.14338 0.02633 0.01258 5 2PZ -0.30959 0.35629 -0.10853 0.55133 0.05175 6 2 C 1S -0.01986 0.14331 0.02549 0.01330 0.02588 7 2S 0.15978 -0.87249 -0.14315 -0.08672 -0.16249 8 2PX 0.26383 0.23877 -0.51465 0.26324 0.56755 9 2PY 0.29380 0.04381 0.25451 0.02404 -0.00387 10 2PZ -0.54608 0.26664 0.06051 -0.05192 -0.15729 11 3 C 1S -0.15145 -0.10282 -0.06862 0.01893 -0.10862 12 2S 0.93526 0.62963 0.45672 -0.12998 0.65523 13 2PX 0.05241 0.17140 -0.11894 -0.33534 0.14933 14 2PY -0.11344 0.10683 -0.45162 -0.10200 0.12264 15 2PZ -0.22561 0.17633 0.09409 -0.77624 0.02705 16 4 C 1S 0.05140 0.11305 -0.09214 0.02032 -0.14516 17 2S -0.32597 -0.67595 0.59836 -0.10706 0.87898 18 2PX -0.13012 0.32318 0.23129 0.38173 -0.19550 19 2PY -0.28113 0.06951 0.29978 -0.29615 -0.04546 20 2PZ -0.11907 0.15849 0.49999 0.48483 0.01584 21 5 H 1S -0.44153 0.81164 -0.17886 0.10634 0.23395 22 6 H 1S -0.62249 -0.09948 -0.56388 -0.39622 -0.16532 23 7 H 1S 0.49618 0.15272 -0.78357 -0.02460 -0.38493 24 8 H 1S -0.28969 -0.56791 -0.26904 0.78418 -0.42897 25 9 H 1S -0.51212 0.01596 -0.28620 0.31181 0.60954 26 10 H 1S -0.00242 0.32754 -0.27900 -0.42119 -0.47915 26 V EIGENVALUES -- 0.00000 1 1 C 1S 0.01180 2 2S -0.09140 3 2PX 0.67721 4 2PY -0.28966 5 2PZ 0.48567 6 2 C 1S -0.12482 7 2S 0.81313 8 2PX 0.06570 9 2PY -0.24759 10 2PZ -0.48446 11 3 C 1S 0.01371 12 2S -0.08399 13 2PX 0.18615 14 2PY 0.15840 15 2PZ 0.49662 16 4 C 1S 0.03766 17 2S -0.23379 18 2PX 0.35633 19 2PY 0.28579 20 2PZ 0.47075 21 5 H 1S -0.55494 22 6 H 1S 0.36552 23 7 H 1S -0.33864 24 8 H 1S -0.37949 25 9 H 1S 0.16685 26 10 H 1S 0.08709 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.06980 2 2S -0.22662 0.88166 3 2PX 0.00330 -0.02058 0.64110 4 2PY -0.00042 -0.01539 0.10622 0.83139 5 2PZ 0.00165 0.01544 -0.03059 -0.08000 0.63046 6 2 C 1S 0.01968 -0.04566 0.06098 -0.07767 -0.00145 7 2S -0.04624 0.03754 -0.12156 0.24352 -0.01360 8 2PX -0.09674 0.27934 -0.27324 0.36576 0.00140 9 2PY 0.05392 -0.14765 0.26988 0.02009 -0.04905 10 2PZ 0.02379 -0.08894 0.13550 0.00045 -0.01936 11 3 C 1S -0.00476 0.02543 -0.02123 -0.00405 0.01156 12 2S 0.02302 -0.10257 0.11051 0.03014 -0.06216 13 2PX 0.00570 -0.04750 -0.14808 -0.32421 0.10877 14 2PY 0.01205 -0.05248 0.13771 0.14492 -0.09018 15 2PZ -0.00765 0.04649 0.00270 0.09925 -0.03439 16 4 C 1S 0.02068 -0.05598 -0.06366 0.00941 -0.07631 17 2S -0.05569 0.10017 0.16836 -0.03203 0.22685 18 2PX 0.07008 -0.20684 -0.22320 0.00264 -0.26254 19 2PY -0.00483 0.01280 0.03078 0.02170 0.00969 20 2PZ 0.07545 -0.22265 -0.21515 0.03300 -0.24599 21 5 H 1S 0.02328 -0.07773 0.04493 -0.12956 0.06649 22 6 H 1S 0.00197 -0.00123 0.02915 0.04720 -0.00431 23 7 H 1S 0.02467 -0.09250 -0.07871 -0.06157 -0.08512 24 8 H 1S 0.00597 -0.01561 -0.01310 -0.02688 -0.01595 25 9 H 1S -0.10949 0.26907 0.13375 -0.21539 -0.48602 26 10 H 1S 0.02321 -0.09242 -0.04462 0.09396 -0.10240 6 7 8 9 10 6 2 C 1S 2.07228 7 2S -0.24199 0.97150 8 2PX -0.00732 0.04286 0.62468 9 2PY -0.03981 0.21255 0.05427 0.77364 10 2PZ -0.01687 0.11675 0.02355 0.14635 0.69910 11 3 C 1S 0.01873 -0.04704 0.05873 0.05611 -0.07230 12 2S -0.04613 0.06058 -0.18649 -0.15962 0.21463 13 2PX -0.03326 0.08370 -0.07992 -0.03877 0.13292 14 2PY -0.06555 0.18261 -0.19300 -0.17457 0.23341 15 2PZ 0.05570 -0.15094 0.17003 0.15324 -0.19960 16 4 C 1S -0.00492 0.01838 0.02014 0.00114 0.01123 17 2S 0.01692 -0.06029 -0.07486 -0.02021 -0.05461 18 2PX -0.01533 0.06379 0.06958 -0.09737 -0.01921 19 2PY 0.00847 -0.03816 -0.03236 -0.00448 0.00128 20 2PZ -0.01141 0.04556 0.05044 0.03728 0.04304 21 5 H 1S -0.10910 0.26017 -0.28399 0.13901 -0.45492 22 6 H 1S 0.01844 -0.05011 0.08744 0.12381 -0.02029 23 7 H 1S 0.00791 -0.03151 -0.04502 -0.00745 0.00009 24 8 H 1S 0.02492 -0.10397 0.02465 0.03259 -0.12496 25 9 H 1S 0.01936 -0.05307 -0.09347 0.09537 0.10366 26 10 H 1S -0.01322 0.05837 0.06487 0.01860 0.01136 11 12 13 14 15 11 3 C 1S 2.07158 12 2S -0.23417 0.91125 13 2PX 0.02436 -0.11458 0.80086 14 2PY -0.01786 0.09714 -0.17544 0.73423 15 2PZ -0.00444 0.01371 -0.01918 0.02798 0.60202 16 4 C 1S -0.00173 0.00471 0.01050 -0.00216 0.00222 17 2S 0.00512 -0.01143 -0.03426 0.00670 -0.00599 18 2PX -0.00981 0.03175 0.02337 0.00995 0.00296 19 2PY -0.00140 0.00502 0.01071 -0.00721 -0.00529 20 2PZ 0.00285 -0.01442 0.02008 -0.00864 -0.00943 21 5 H 1S 0.02676 -0.10432 0.03839 -0.09997 0.08209 22 6 H 1S -0.11071 0.27483 -0.25561 -0.43501 -0.21260 23 7 H 1S 0.00148 -0.00672 0.04495 -0.02226 -0.01976 24 8 H 1S -0.11105 0.27618 0.20569 -0.03015 0.51010 25 9 H 1S -0.00880 0.03944 0.01607 0.04727 -0.01112 26 10 H 1S 0.00077 0.00041 -0.05999 0.03214 0.00693 16 17 18 19 20 16 4 C 1S 2.07046 17 2S -0.23154 0.90631 18 2PX -0.02271 0.12725 0.82402 19 2PY 0.00127 -0.00788 -0.01874 0.60308 20 2PZ 0.01367 -0.09900 -0.17537 0.01436 0.71503 21 5 H 1S -0.01575 0.06284 -0.06209 0.01131 -0.05210 22 6 H 1S 0.00006 -0.00433 -0.02125 0.00282 0.01345 23 7 H 1S -0.10830 0.26286 0.10273 0.46854 0.28261 24 8 H 1S 0.00403 -0.01244 0.01501 0.00427 -0.00205 25 9 H 1S 0.02948 -0.12692 0.01802 0.02192 0.14389 26 10 H 1S -0.10815 0.26161 0.03824 -0.47964 0.27611 21 22 23 24 25 21 5 H 1S 0.60935 22 6 H 1S -0.03611 0.60802 23 7 H 1S 0.00745 -0.00095 0.61054 24 8 H 1S 0.09894 -0.16011 0.00306 0.60243 25 9 H 1S -0.06191 -0.01003 0.07841 0.00487 0.61647 26 10 H 1S -0.04098 0.01053 -0.16043 -0.01486 0.01033 26 26 10 H 1S 0.61595 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06980 2 2S -0.05628 0.88166 3 2PX 0.00000 0.00000 0.64110 4 2PY 0.00000 0.00000 0.00000 0.83139 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63046 6 2 C 1S 0.00000 -0.00152 -0.00278 -0.00239 -0.00001 7 2S -0.00154 0.01277 0.03706 0.05007 -0.00051 8 2PX -0.00440 0.08516 0.04340 0.08714 0.00006 9 2PY -0.00166 0.03036 0.06429 0.00068 0.00144 10 2PZ -0.00013 0.00334 0.00589 -0.00001 -0.00366 11 3 C 1S 0.00000 0.00012 0.00017 0.00000 0.00006 12 2S 0.00011 -0.01082 -0.01365 -0.00029 -0.00464 13 2PX 0.00005 -0.00587 0.01724 0.00413 0.01075 14 2PY 0.00001 -0.00050 -0.00175 0.00671 -0.00069 15 2PZ 0.00004 -0.00347 0.00027 0.00076 0.00043 16 4 C 1S 0.00000 -0.00161 -0.00210 -0.00003 -0.00265 17 2S -0.00160 0.03131 0.04026 0.00067 0.05714 18 2PX -0.00231 0.04946 0.01306 0.00005 0.06437 19 2PY -0.00001 0.00027 0.00062 0.00374 0.00021 20 2PZ -0.00262 0.05608 0.05275 0.00070 0.02066 21 5 H 1S 0.00011 -0.00687 -0.00410 -0.00771 -0.00253 22 6 H 1S 0.00000 -0.00004 -0.00135 -0.00094 -0.00006 23 7 H 1S 0.00011 -0.00777 -0.00499 -0.00247 -0.00689 24 8 H 1S 0.00001 -0.00066 0.00044 0.00013 -0.00078 25 9 H 1S -0.00687 0.13252 0.01451 0.04195 0.20016 26 10 H 1S 0.00010 -0.00759 -0.00246 -0.00460 -0.00811 6 7 8 9 10 6 2 C 1S 2.07228 7 2S -0.06010 0.97150 8 2PX 0.00000 0.00000 0.62468 9 2PY 0.00000 0.00000 0.00000 0.77364 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.69910 11 3 C 1S 0.00000 -0.00140 -0.00125 -0.00177 -0.00231 12 2S -0.00137 0.01934 0.02818 0.03583 0.04875 13 2PX -0.00071 0.01265 -0.00701 0.00526 0.01825 14 2PY -0.00207 0.04098 0.02619 0.00393 0.04761 15 2PZ -0.00178 0.03429 0.02335 0.03126 0.00547 16 4 C 1S 0.00000 0.00002 0.00004 0.00000 0.00001 17 2S 0.00002 -0.00255 -0.00420 0.00046 -0.00130 18 2PX 0.00003 -0.00358 -0.00445 -0.00317 0.00066 19 2PY 0.00001 -0.00086 -0.00105 -0.00002 0.00002 20 2PZ 0.00001 -0.00108 -0.00173 0.00051 0.00011 21 5 H 1S -0.00687 0.12835 0.06754 0.01985 0.17192 22 6 H 1S 0.00008 -0.00426 -0.00504 -0.01127 -0.00058 23 7 H 1S 0.00000 -0.00069 -0.00127 0.00000 0.00000 24 8 H 1S 0.00011 -0.00869 -0.00033 -0.00163 -0.01211 25 9 H 1S 0.00009 -0.00465 -0.00700 -0.00621 -0.00592 26 10 H 1S 0.00000 0.00047 0.00060 -0.00013 0.00007 11 12 13 14 15 11 3 C 1S 2.07158 12 2S -0.05816 0.91125 13 2PX 0.00000 0.00000 0.80086 14 2PY 0.00000 0.00000 0.00000 0.73423 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.60202 16 4 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 17 2S 0.00000 -0.00025 -0.00121 0.00000 0.00000 18 2PX 0.00001 -0.00112 -0.00126 -0.00001 0.00000 19 2PY 0.00000 0.00000 -0.00001 -0.00006 0.00000 20 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00008 21 5 H 1S 0.00012 -0.00869 0.00017 -0.00626 -0.00737 22 6 H 1S -0.00700 0.13592 0.05701 0.16413 0.03581 23 7 H 1S 0.00000 -0.00006 0.00058 -0.00009 -0.00004 24 8 H 1S -0.00707 0.13699 0.03293 0.00090 0.22511 25 9 H 1S 0.00000 0.00076 0.00033 -0.00015 0.00023 26 10 H 1S 0.00000 0.00000 -0.00109 -0.00017 0.00002 16 17 18 19 20 16 4 C 1S 2.07046 17 2S -0.05751 0.90631 18 2PX 0.00000 0.00000 0.82402 19 2PY 0.00000 0.00000 0.00000 0.60308 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.71503 21 5 H 1S 0.00000 0.00029 0.00038 0.00003 0.00021 22 6 H 1S 0.00000 -0.00002 0.00017 -0.00001 -0.00001 23 7 H 1S -0.00685 0.12999 0.01107 0.18310 0.06694 24 8 H 1S 0.00000 -0.00041 -0.00066 -0.00001 -0.00004 25 9 H 1S 0.00013 -0.01090 -0.00072 -0.00040 -0.01493 26 10 H 1S -0.00682 0.12920 0.00177 0.19228 0.06604 21 22 23 24 25 21 5 H 1S 0.60935 22 6 H 1S -0.00131 0.60802 23 7 H 1S 0.00002 0.00000 0.61054 24 8 H 1S 0.00127 -0.02464 0.00006 0.60243 25 9 H 1S -0.00272 -0.00013 0.00124 0.00003 0.61647 26 10 H 1S -0.00003 0.00005 -0.02496 -0.00043 0.00028 26 26 10 H 1S 0.61595 Gross orbital populations: 1 1 1 C 1S 1.99289 2 2S 1.18002 3 2PX 0.89787 4 2PY 1.00969 5 2PZ 0.95518 6 2 C 1S 1.99304 7 2S 1.21758 8 2PX 0.94859 9 2PY 0.94164 10 2PZ 0.97518 11 3 C 1S 1.99310 12 2S 1.21808 13 2PX 0.94306 14 2PY 1.01294 15 2PZ 0.94633 16 4 C 1S 1.99311 17 2S 1.21569 18 2PX 0.94777 19 2PY 0.98093 20 2PZ 0.95856 21 5 H 1S 0.94514 22 6 H 1S 0.94451 23 7 H 1S 0.94759 24 8 H 1S 0.94297 25 9 H 1S 0.94811 26 10 H 1S 0.95043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941833 0.403033 -0.000841 0.378389 -0.021105 -0.002398 2 C 0.403033 5.020988 0.361664 -0.022099 0.380798 -0.021061 3 C -0.000841 0.361664 5.003633 -0.003971 -0.022039 0.385864 4 C 0.378389 -0.022099 -0.003971 5.003888 0.000911 0.000127 5 H -0.021105 0.380798 -0.022039 0.000911 0.609347 -0.001312 6 H -0.002398 -0.021061 0.385864 0.000127 -0.001312 0.608019 7 H -0.022004 -0.001952 0.000392 0.384249 0.000019 -0.000001 8 H -0.000852 -0.022649 0.388868 -0.001104 0.001267 -0.024637 9 H 0.382270 -0.023686 0.001171 -0.026815 -0.002718 -0.000134 10 H -0.022667 0.001000 -0.001235 0.382476 -0.000032 0.000048 7 8 9 10 1 C -0.022004 -0.000852 0.382270 -0.022667 2 C -0.001952 -0.022649 -0.023686 0.001000 3 C 0.000392 0.388868 0.001171 -0.001235 4 C 0.384249 -0.001104 -0.026815 0.382476 5 H 0.000019 0.001267 -0.002718 -0.000032 6 H -0.000001 -0.024637 -0.000134 0.000048 7 H 0.610539 0.000059 0.001245 -0.024957 8 H 0.000059 0.602428 0.000027 -0.000432 9 H 0.001245 0.000027 0.616470 0.000281 10 H -0.024957 -0.000432 0.000281 0.615946 Mulliken atomic charges: 1 1 C -0.035657 2 C -0.076036 3 C -0.113506 4 C -0.096051 5 H 0.054864 6 H 0.055486 7 H 0.052412 8 H 0.057026 9 H 0.051890 10 H 0.049572 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016233 2 C -0.021171 3 C -0.000995 4 C 0.005933 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): = 284.8651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1581 Y= -0.6296 Z= -0.0456 Tot= 0.6508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9083 YY= -23.9867 ZZ= -22.8502 XY= 0.5412 XZ= 0.7049 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9932 YY= -0.0716 ZZ= 1.0649 XY= 0.5412 XZ= 0.7049 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3077 YYY= 0.4962 ZZZ= -1.2907 XYY= 0.1966 XXY= -0.1765 XXZ= -1.1901 XZZ= 0.1616 YZZ= 0.2395 YYZ= -0.0018 XYZ= 0.6217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.5608 YYYY= -57.6393 ZZZZ= -86.0351 XXXY= 9.8305 XXXZ= -4.5150 YYYX= 8.1348 YYYZ= 10.4646 ZZZX= -6.5943 ZZZY= 10.3630 XXYY= -43.9861 XXZZ= -50.3255 YYZZ= -23.4937 XXYZ= 3.3754 YYXZ= -0.5876 ZZXY= 1.2927 N-N= 1.035562391129D+02 E-N=-1.127650447705D+03 KE= 3.044493209332D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.64754 2 O 0.00000 15.64467 3 O 0.00000 15.64262 4 O 0.00000 15.64510 5 O 0.00000 1.33293 6 O 0.00000 1.36394 7 O 0.00000 1.26807 8 O 0.00000 1.19899 9 O 0.00000 0.94435 10 O 0.00000 1.02262 11 O 0.00000 1.22074 12 O 0.00000 1.22054 13 O 0.00000 0.95911 14 O 0.00000 1.66769 15 O 0.00000 1.78755 16 V 0.00000 1.51833 17 V 0.00000 1.32775 18 V 0.00000 2.34511 19 V 0.00000 2.52792 20 V 0.00000 2.87126 21 V 0.00000 2.39753 22 V 0.00000 2.62776 23 V 0.00000 2.46001 24 V 0.00000 2.44301 25 V 0.00000 2.76865 26 V 0.00000 2.84339 Total kinetic energy from orbitals= 1.531329163962D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 28 12:18:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole = 6.22193530D-02-2.47707817D-01-1.79209853D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015595 -0.000002205 0.000002641 2 6 0.000003141 0.000021768 -0.000022546 3 6 0.000001342 -0.000009169 0.000011658 4 6 0.000007405 -0.000007056 0.000002729 5 1 0.000000979 0.000001073 0.000001763 6 1 0.000002175 -0.000010269 -0.000002235 7 1 0.000005298 0.000002491 -0.000002509 8 1 -0.000001400 -0.000000310 0.000006059 9 1 0.000003235 0.000003532 -0.000001594 10 1 -0.000006579 0.000000145 0.000004033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022546 RMS 0.000007886 Leave Link 716 at Fri Nov 28 12:18:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030918 RMS 0.000008261 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 --- 0.00649 0.00840 0.01098 0.01426 0.01544 Eigenvalues --- 0.01713 0.04123 0.10762 0.15899 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22025 0.22694 Eigenvalues --- 0.31464 0.32975 0.35163 0.35334 0.35442 Eigenvalues --- 0.35576 0.35588 0.35892 0.382361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 65.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051583 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74023 0.00000 0.00000 -0.00001 -0.00001 2.74022 R2 2.85136 0.00001 0.00000 0.00002 0.00002 2.85138 R3 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R4 2.82395 0.00002 0.00000 0.00007 0.00007 2.82402 R5 2.05136 0.00000 0.00000 0.00000 0.00000 2.05136 R6 2.04730 0.00001 0.00000 0.00002 0.00002 2.04732 R7 2.04250 0.00001 0.00000 0.00001 0.00001 2.04252 R8 2.04750 0.00000 0.00000 0.00001 0.00001 2.04750 R9 2.04963 0.00000 0.00000 0.00000 0.00000 2.04964 A1 2.12542 0.00001 0.00000 0.00004 0.00004 2.12546 A2 2.10792 0.00000 0.00000 0.00001 0.00001 2.10793 A3 2.04044 0.00000 0.00000 -0.00001 -0.00001 2.04042 A4 1.63546 -0.00003 0.00000 -0.00016 -0.00016 1.63530 A5 2.10142 0.00001 0.00000 -0.00003 -0.00003 2.10139 A6 2.08853 0.00001 0.00000 0.00003 0.00003 2.08856 A7 2.07483 0.00000 0.00000 -0.00003 -0.00003 2.07480 A8 2.09196 0.00000 0.00000 -0.00001 -0.00001 2.09195 A9 2.03464 0.00000 0.00000 -0.00004 -0.00004 2.03460 A10 2.06377 0.00000 0.00000 0.00000 0.00000 2.06378 A11 2.08072 0.00000 0.00000 -0.00004 -0.00004 2.08068 A12 2.01683 0.00000 0.00000 -0.00001 -0.00001 2.01682 D1 -1.27966 0.00000 0.00000 0.00017 0.00017 -1.27950 D2 2.77286 0.00001 0.00000 0.00027 0.00027 2.77313 D3 2.01344 0.00000 0.00000 -0.00009 -0.00009 2.01335 D4 -0.21722 0.00000 0.00000 0.00001 0.00001 -0.21721 D5 -0.69719 -0.00001 0.00000 -0.00099 -0.00099 -0.69819 D6 1.91185 -0.00001 0.00000 -0.00108 -0.00108 1.91077 D7 2.29846 0.00000 0.00000 -0.00074 -0.00074 2.29772 D8 -1.37568 -0.00001 0.00000 -0.00083 -0.00083 -1.37651 D9 -1.42974 0.00001 0.00000 0.00069 0.00069 -1.42905 D10 1.27432 0.00001 0.00000 0.00046 0.00046 1.27478 D11 0.81044 0.00000 0.00000 0.00055 0.00055 0.81098 D12 -2.76870 0.00000 0.00000 0.00032 0.00032 -2.76837 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-2.102685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4501 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,9) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4944 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0855 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0834 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0808 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0835 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.7776 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.7752 -DE/DX = 0.0 ! ! A3 A(4,1,9) 116.9083 -DE/DX = 0.0 ! ! A4 A(1,2,3) 93.7048 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.4025 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.6639 -DE/DX = 0.0 ! ! A7 A(2,3,6) 118.8793 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.8606 -DE/DX = 0.0 ! ! A9 A(6,3,8) 116.5762 -DE/DX = 0.0 ! ! A10 A(1,4,7) 118.2456 -DE/DX = 0.0 ! ! A11 A(1,4,10) 119.2162 -DE/DX = 0.0 ! ! A12 A(7,4,10) 115.5556 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -73.3192 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 158.8733 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 115.3617 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -12.4458 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -39.9463 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) 109.5408 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) 131.6921 -DE/DX = 0.0 ! ! D8 D(9,1,4,10) -78.8208 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) -81.9179 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 73.0129 -DE/DX = 0.0 ! ! D11 D(5,2,3,6) 46.4345 -DE/DX = 0.0 ! ! D12 D(5,2,3,8) -158.6347 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Fri Nov 28 12:18:54 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 0.496488 -0.113510 -0.604042 2 6 0 -0.699501 0.693123 -0.456889 3 6 0 -1.338656 -0.256257 0.503999 4 6 0 1.533519 -0.203633 0.488268 5 1 0 -1.250190 1.023829 -1.331966 6 1 0 -1.853242 -1.126807 0.115326 7 1 0 1.782211 0.698208 1.034879 8 1 0 -0.970829 -0.324634 1.518029 9 1 0 0.748296 -0.565609 -1.559945 10 1 0 1.640803 -1.130513 1.041245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450069 0.000000 3 C 2.148461 1.494372 0.000000 4 C 1.508873 2.585318 2.872700 0.000000 5 H 2.207781 1.085534 2.239914 3.545272 0.000000 6 H 2.658099 2.229505 1.083385 3.530083 2.661496 7 H 2.235628 2.895564 3.306455 1.083489 3.860497 8 H 2.588586 2.238247 1.080846 2.710500 3.165259 9 H 1.086992 2.212974 2.951429 2.223236 2.563637 10 H 2.247381 3.323714 3.151211 1.084620 4.316383 6 7 8 9 10 6 H 0.000000 7 H 4.170465 0.000000 8 H 1.841116 2.976385 0.000000 9 H 3.144754 3.065832 3.533749 0.000000 10 H 3.614649 1.834191 2.774416 2.807468 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 15.6351976 6.3467082 5.2280651 Leave Link 202 at Fri Nov 28 12:18:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) 1\1\GINC-CX1-2-3-8\FOpt\CASSCF\STO-3G\C4H6\CALLAN\28-Nov-2008\0\\#P CA S(4,4,nroot=2,StateAverage)/sto-3g pop=full nosymm opt=Conical guess=r ead\\butadiene conical intersection opt on geom with 7 and 10 switched then reoriente\\0,1\C,0.496488,-0.11351,-0.604042\C,-0.699501,0.69312 3,-0.456889\C,-1.338656,-0.256257,0.503999\C,1.533519,-0.203633,0.4882 68\H,-1.25019,1.023829,-1.331966\H,-1.853242,-1.126807,0.115326\H,1.78 2211,0.698208,1.034879\H,-0.970829,-0.324634,1.518029\H,0.748296,-0.56 5609,-1.559945\H,1.640803,-1.130513,1.041245\\Version=AM64L-G03RevD.02 \HF=-152.8979954\RMSD=0.000e+00\RMSF=7.886e-06\Thermal=0.\Dipole=0.062 2194,-0.2477078,-0.017921\PG=C01 [X(C4H6)]\\@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 28 12:18:54 2008.