Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/butadiene/cid1e.com Output=/home/callan/butadiene/cid1e.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2311641.cx1/Gau-20426.inp -scrdir=/tmp/pbs.2311641.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 20427. 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-Jan-2009 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/butadiene/cid1e.chk ------------------------------------------------------------------- #p CAS(4,4,nroot=2) STO-3G opt=(conical) pop=full nosymm guess=read ------------------------------------------------------------------- 1/9=11,11=1,18=20,19=9,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=4,18=4/1,5; 5/5=2,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=600005,28=2,31=1/3; 6/7=3,28=1/1; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=5,7=6,16=3,17=4,18=4/1,5; 5/5=2,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=600005,28=2,31=1/3; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(-8); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Jan 28 21:27:43 2009, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ----------------------------------------------- cis butadiene ci dis1e. Use g=r from start.chk. ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3138 -0.5321 -0.4649 C -0.4125 0.7097 -0.7146 C 0.0989 1.3904 0.513 C -0.1108 -1.503 0.5986 H -0.3179 1.2079 -1.6749 H -0.2426 1.0563 1.4832 H 0.6512 -1.9507 1.226 H 1.0768 1.8565 0.4817 H 1.131 -0.8233 -1.1197 H -0.9822 -2.1211 0.411 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 Wed Jan 28 21:27:43 2009, 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) 1.4601 estimate D2E/DX2 ! ! R2 R(1,4) 1.5013 estimate D2E/DX2 ! ! R3 R(1,9) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.4939 estimate D2E/DX2 ! ! R5 R(2,5) 1.086 estimate D2E/DX2 ! ! R6 R(3,6) 1.0814 estimate D2E/DX2 ! ! R7 R(3,8) 1.0838 estimate D2E/DX2 ! ! R8 R(4,7) 1.0838 estimate D2E/DX2 ! ! R9 R(4,10) 1.0847 estimate D2E/DX2 ! ! A1 A(2,1,4) 122.0369 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.9223 estimate D2E/DX2 ! ! A3 A(4,1,9) 117.7836 estimate D2E/DX2 ! ! A4 A(1,2,3) 94.3995 estimate D2E/DX2 ! ! A5 A(1,2,5) 119.8718 estimate D2E/DX2 ! ! A6 A(3,2,5) 119.1946 estimate D2E/DX2 ! ! A7 A(2,3,6) 119.2305 estimate D2E/DX2 ! ! A8 A(2,3,8) 118.7578 estimate D2E/DX2 ! ! A9 A(6,3,8) 116.3412 estimate D2E/DX2 ! ! A10 A(1,4,7) 118.5777 estimate D2E/DX2 ! ! A11 A(1,4,10) 118.2421 estimate D2E/DX2 ! ! A12 A(7,4,10) 115.4382 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 74.1176 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -158.4111 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -111.8396 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 15.6318 estimate D2E/DX2 ! ! D5 D(2,1,4,7) -137.2071 estimate D2E/DX2 ! ! D6 D(2,1,4,10) 74.8184 estimate D2E/DX2 ! ! D7 D(9,1,4,7) 48.6284 estimate D2E/DX2 ! ! D8 D(9,1,4,10) -99.3462 estimate D2E/DX2 ! ! D9 D(1,2,3,6) -70.0728 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 82.4376 estimate D2E/DX2 ! ! D11 D(5,2,3,6) 161.9598 estimate D2E/DX2 ! ! D12 D(5,2,3,8) -45.5298 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 Wed Jan 28 21:27:43 2009, 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 0.313800 -0.532100 -0.464900 2 6 0 -0.412500 0.709700 -0.714600 3 6 0 0.098900 1.390400 0.513000 4 6 0 -0.110800 -1.503000 0.598600 5 1 0 -0.317900 1.207900 -1.674900 6 1 0 -0.242600 1.056300 1.483200 7 1 0 0.651200 -1.950700 1.226000 8 1 0 1.076800 1.856500 0.481700 9 1 0 1.131000 -0.823300 -1.119700 10 1 0 -0.982200 -2.121100 0.411000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460113 0.000000 3 C 2.167597 1.493949 0.000000 4 C 1.501321 2.590668 2.902252 0.000000 5 H 2.211503 1.085969 2.234711 3.544104 0.000000 6 H 2.574430 2.231440 1.081450 2.711071 3.162633 7 H 2.232803 3.460508 3.460687 1.083840 4.396718 8 H 2.680230 2.228071 1.083751 3.565151 2.648923 9 H 1.086911 2.212823 2.937926 2.226345 2.556038 10 H 2.229739 3.099187 3.675570 1.084702 3.984283 6 7 8 9 10 6 H 0.000000 7 H 3.147551 0.000000 8 H 1.839603 3.902549 0.000000 9 H 3.492100 2.646422 3.122298 0.000000 10 H 3.434020 1.833373 4.479484 2.914265 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.3680133 6.0673584 5.0846305 Leave Link 202 at Wed Jan 28 21:27:44 2009, 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 103.0342461072 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 Wed Jan 28 21:27:44 2009, 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 2.217D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Wed Jan 28 21:27:44 2009, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 28 21:27:44 2009, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/butadiene/cid1e.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jan 28 21:27:44 2009, 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 Wed Jan 28 21:27:45 2009, 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 -0.248705 CU -0.070810 UV -0.283068 TOTAL -151.601647 WARNING! : large rotation I J = 17 16 Step scaled by 0.848279378094916 ITN= 1 MaxIt= 64 E= -150.9990645456 DE=-1.51D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 16 15 Step scaled by 0.625865538490086 ITN= 2 MaxIt= 64 E= -151.2945302369 DE=-2.95D-01 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -151.6475347726 DE=-3.53D-01 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -152.1823088773 DE=-5.35D-01 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -152.3855576782 DE=-2.03D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 15 14 Step scaled by 0.383628745387473 ITN= 6 MaxIt= 64 E= -152.7237322007 DE=-3.38D-01 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -152.7747638446 DE=-5.10D-02 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -152.8392752395 DE=-6.45D-02 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -152.8745802354 DE=-3.53D-02 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -152.8901336366 DE=-1.56D-02 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -152.8950819916 DE=-4.95D-03 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -152.8968374318 DE=-1.76D-03 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -152.8975464435 DE=-7.09D-04 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -152.8978671697 DE=-3.21D-04 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -152.8980267408 DE=-1.60D-04 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -152.8981119340 DE=-8.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -152.8981595771 DE=-4.76D-05 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -152.8981868952 DE=-2.73D-05 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -152.8982026598 DE=-1.58D-05 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -152.8982116849 DE=-9.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -152.8982167829 DE=-5.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -152.8982196417 DE=-2.86D-06 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -152.8982212533 DE=-1.61D-06 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -152.8982221764 DE=-9.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -152.8982227163 DE=-5.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -152.8982230386 DE=-3.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -152.8982232345 DE=-1.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -152.8982233554 DE=-1.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -152.8982234308 DE=-7.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -152.8982234782 DE=-4.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 31 MaxIt= 64 E= -152.8982235083 DE=-3.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 32 MaxIt= 64 E= -152.8982235274 DE=-1.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 33 MaxIt= 64 E= -152.8982235397 DE=-1.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 34 MaxIt= 64 E= -152.8982235476 DE=-7.89D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8982622149 ( 6) 0.6732451 ( 15) 0.4520022 ( 4) 0.2841251 ( 8)-0.2300550 ( 14)-0.2104007 ( 9)-0.1822961 ( 10)-0.1748888 ( 18) 0.1663050 ( 17) 0.1576563 ( 12)-0.1179783 ( 2)-0.1086782 ( 19) 0.0848533 ( 20) 0.0642339 ( 5) 0.0620322 ( 1) 0.0530344 ( 3) 0.0439248 ( 11)-0.0407964 ( 13)-0.0217701 ( 16) 0.0188354 ( 7) 0.0066631 ( ( 2) EIGENVALUE -152.8982235527 ( 9) 0.5788333 ( 17)-0.4430094 ( 2) 0.3781249 ( 19)-0.2755513 ( 6) 0.2245179 ( 3)-0.2055615 ( 5)-0.1840484 ( 20)-0.1756121 ( 15) 0.1394150 ( 11) 0.1382700 ( 1)-0.1320909 ( 16)-0.0850731 ( 4) 0.0796063 ( 8)-0.0754134 ( 14)-0.0724475 ( 13) 0.0675519 ( 10)-0.0536834 ( 7)-0.0476389 ( 18) 0.0454576 ( 12)-0.0107689 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.608070D+00 2 0.162501D+00 0.126033D+01 3 -0.225521D+00 -0.177651D+00 0.158563D+01 4 0.280313D+00 0.449861D+00 0.185943D+00 0.545964D+00 Density Matrix for State 1 1 2 3 4 1 0.951868D+00 2 -0.162501D+00 0.930798D+00 3 0.225521D+00 0.177651D+00 0.161583D+01 4 -0.280313D+00 -0.449861D+00 -0.185943D+00 0.501500D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.779969D+00 2 -0.254341D-07 0.109557D+01 3 -0.413187D-07 0.149084D-07 0.160073D+01 4 -0.509177D-08 0.151304D-07 -0.102185D-07 0.523732D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed Jan 28 21:27:47 2009, 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 Wed Jan 28 21:27:47 2009, 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 Wed Jan 28 21:27:48 2009, 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= -0.0000387 Derivative Coupling 0.0058390548 -0.0384262867 0.0344606438 -0.0313596498 0.0370217315 -0.0056103612 0.0192562288 -0.0263609950 -0.0270975575 0.0002929356 0.0048198199 -0.0218735669 -0.0032064622 0.0006441270 0.0010666777 0.0005327736 -0.0028670837 0.0004027527 0.0021197494 -0.0033215488 -0.0043089114 -0.0020999970 0.0079849307 0.0019611052 0.0134542137 0.0153692671 0.0138808121 -0.0048288468 0.0051360379 0.0071184055 Unscaled Gradient Difference 0.0306610764 0.1139467444 -0.0024920788 -0.0404939986 -0.0121839353 -0.0383352024 0.0328213687 -0.0560788356 0.0033016116 -0.0241925184 -0.0230446937 0.0415827858 -0.0060174975 -0.0022776989 0.0004893227 -0.0061557096 0.0092941631 0.0022615078 -0.0045798749 0.0099301517 0.0110617615 0.0108510286 -0.0161343537 0.0025457161 -0.0042510715 -0.0079144913 -0.0061594696 0.0113571970 -0.0155370507 -0.0142559546 Gradient of iOther State -0.0017107900 -0.0101978028 0.0022010022 0.0008314028 0.0031588600 0.0021501112 -0.0009958862 0.0022987687 -0.0019211636 0.0016657108 0.0017628620 -0.0041216599 0.0002103318 0.0001418928 0.0001114178 0.0004423308 -0.0008425696 -0.0000697416 0.0004146282 -0.0008711078 -0.0010599380 -0.0009073350 0.0015933686 -0.0000406260 0.0011010421 0.0015286091 0.0013161041 -0.0010514352 0.0014271189 0.0014344939 Gradient of iVec State. 0.0289502863 0.1037489416 -0.0002910766 -0.0396625958 -0.0090250753 -0.0361850912 0.0318254824 -0.0537800669 0.0013804480 -0.0225268076 -0.0212818317 0.0374611258 -0.0058071658 -0.0021358060 0.0006007405 -0.0057133788 0.0084515935 0.0021917661 -0.0041652467 0.0090590440 0.0100018235 0.0099436936 -0.0145409851 0.0025050901 -0.0031500295 -0.0063858822 -0.0048433656 0.0103057618 -0.0141099318 -0.0128214607 The angle between DerCp and UGrDif has cos=-0.207 and it is: 1.779 rad or :101.92 degrees. The length**2 of DerCp is:0.0082 and GrDif is:0.0258 But the length of DerCp is:0.0907 and GrDif is:0.1605 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0907) and UGrDif(L=0.1605) is 101.92 degs Angle of Force (L=0.1485) and UGrDif(L=0.1605) is 2.11 degs Angle of Force (L=0.1485) and DerCp (L=0.0907) is 99.81 degs Angle of UGrDif(L=0.1605) and DerCp (L=0.0907) is 101.92 degs Angle of UGrDif(L=0.1605) and Force (L=0.0003) is 90.00 degs Angle of Dercpl(L=0.0907) and Force (L=0.0003) is 90.00 degs Projected Gradient of iVec State. 0.0000233240 -0.0000468055 -0.0000935123 -0.0000010635 0.0000445433 -0.0001222206 0.0000586729 0.0000937643 -0.0000252549 -0.0000046242 -0.0001081379 0.0000667082 -0.0000029843 -0.0000533742 0.0000790821 -0.0000109285 -0.0000310656 0.0000598851 -0.0000288348 0.0000118476 -0.0000388315 -0.0000367885 -0.0000007877 0.0000123472 -0.0000186732 0.0000406404 0.0000397534 0.0000219000 0.0000493755 0.0000220432 Projected Ivec Gradient: RMS= 0.00005 MAX= 0.00012 SCoeff= 4.818095825978266E-004 Scaled Projected Gradient of iVec State. 0.0000380968 0.0000080951 -0.0000947130 -0.0000205739 0.0000386729 -0.0001406908 0.0000744866 0.0000667449 -0.0000236642 -0.0000162803 -0.0001192411 0.0000867432 -0.0000058836 -0.0000544716 0.0000793179 -0.0000138944 -0.0000265876 0.0000609747 -0.0000310414 0.0000166321 -0.0000335018 -0.0000315604 -0.0000085614 0.0000135738 -0.0000207214 0.0000368271 0.0000367857 0.0000273720 0.0000418896 0.0000151746 Leave Link 1003 at Wed Jan 28 21:27:49 2009, 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 0.01324 0.01410 -0.99213 0.00183 -0.14446 2 2S -0.00047 -0.00529 -0.03474 0.00644 0.38573 3 2PX -0.00014 0.00106 0.00045 -0.00221 -0.04924 4 2PY -0.00074 0.00282 -0.00008 0.00376 0.04816 5 2PZ -0.00085 -0.00297 0.00017 -0.00127 0.00359 6 2 C 1S 0.00426 0.00163 -0.00256 -0.99237 -0.14890 7 2S -0.00550 0.00005 0.00571 -0.03461 0.40096 8 2PX -0.00122 0.00000 0.00200 -0.00470 0.10159 9 2PY -0.00196 0.00005 -0.00374 -0.00004 -0.03563 10 2PZ -0.00335 -0.00001 0.00034 -0.00057 0.05459 11 3 C 1S 0.99229 -0.00279 0.01278 0.00333 -0.11010 12 2S 0.03449 0.00006 0.00131 0.00614 0.29454 13 2PX 0.00128 -0.00002 0.00054 -0.00150 -0.00998 14 2PY -0.00194 0.00014 -0.00120 -0.00160 -0.05642 15 2PZ 0.00012 0.00009 -0.00009 -0.00385 -0.05627 16 4 C 1S 0.00262 0.99234 0.01319 0.00156 -0.07515 17 2S 0.00014 0.03417 0.00624 0.00002 0.20383 18 2PX 0.00001 0.00094 0.00115 -0.00002 0.02376 19 2PY -0.00005 -0.00162 0.00280 0.00001 0.02719 20 2PZ -0.00005 -0.00154 -0.00299 -0.00003 -0.05678 21 5 H 1S 0.00003 -0.00008 -0.00003 0.00681 0.09102 22 6 H 1S -0.00692 -0.00046 -0.00014 0.00002 0.07411 23 7 H 1S -0.00003 -0.00689 -0.00010 0.00006 0.04750 24 8 H 1S -0.00697 -0.00002 -0.00010 0.00003 0.06803 25 9 H 1S -0.00012 -0.00015 0.00688 -0.00003 0.08560 26 10 H 1S -0.00003 -0.00692 0.00001 0.00000 0.04569 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 0.08544 0.08818 -0.11385 0.01043 -0.00784 2 2S -0.25102 -0.26812 0.36638 -0.03849 0.02704 3 2PX 0.00268 -0.00308 0.11695 0.07352 -0.28552 4 2PY 0.14226 -0.09601 -0.09274 -0.02093 0.12091 5 2PZ -0.05676 0.12540 -0.05862 0.05698 0.16701 6 2 C 1S -0.07367 0.08167 0.10839 -0.01787 -0.01786 7 2S 0.20846 -0.24645 -0.34338 0.06279 0.05684 8 2PX 0.04472 -0.04864 -0.02075 -0.01898 0.01208 9 2PY 0.08612 0.10365 -0.15298 0.08205 -0.18750 10 2PZ 0.03917 0.12554 0.12474 0.07601 0.25663 11 3 C 1S -0.11656 -0.14408 -0.03979 0.00184 0.01531 12 2S 0.33352 0.43876 0.12772 -0.00172 -0.05088 13 2PX 0.01176 0.05643 0.05958 -0.22211 -0.23674 14 2PY -0.02915 0.00521 0.02019 -0.12888 -0.18344 15 2PZ -0.03260 0.10521 0.15564 0.01255 0.03187 16 4 C 1S 0.16879 -0.09357 0.07029 0.00069 0.00174 17 2S -0.48290 0.28086 -0.22211 -0.00244 -0.00378 18 2PX -0.03249 0.00312 0.06618 0.43343 -0.11538 19 2PY 0.02392 -0.08054 0.16145 0.04957 0.10233 20 2PZ 0.05865 0.03669 -0.09978 0.19991 -0.11431 21 5 H 1S 0.07546 -0.13056 -0.27505 0.00421 -0.22294 22 6 H 1S 0.09433 0.20815 0.12562 0.11227 0.10800 23 7 H 1S -0.15886 0.13790 -0.14379 0.36424 -0.15517 24 8 H 1S 0.10805 0.19161 0.09790 -0.23445 -0.27495 25 9 H 1S -0.08158 -0.13043 0.26083 0.00492 -0.27707 26 10 H 1S -0.15598 0.12591 -0.18321 -0.37686 0.04324 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 -0.01095 0.01283 0.01567 -0.03225 -0.00207 2 2S 0.03685 -0.05565 -0.06239 0.13195 0.01215 3 2PX -0.12438 0.13811 0.25988 -0.09531 0.14825 4 2PY 0.02411 0.26880 -0.27860 0.11134 0.14202 5 2PZ 0.15091 -0.32857 0.07119 -0.01577 0.08455 6 2 C 1S -0.00058 -0.00461 0.00473 0.06553 -0.01616 7 2S 0.00742 0.01852 -0.01312 -0.30066 0.07859 8 2PX 0.05583 0.09377 -0.03970 0.63902 -0.32003 9 2PY -0.03201 -0.14020 0.43572 0.03639 -0.03078 10 2PZ 0.24080 0.26285 0.23482 -0.11355 0.01171 11 3 C 1S 0.00116 -0.00998 -0.03208 -0.03732 0.00326 12 2S 0.00086 0.03492 0.12484 0.17129 -0.00185 13 2PX 0.21674 -0.07107 -0.23419 -0.42617 -0.14328 14 2PY 0.12065 -0.06505 -0.09868 0.60503 0.31467 15 2PZ -0.39068 -0.12455 -0.29970 -0.03846 0.01114 16 4 C 1S -0.00734 0.02329 -0.00298 -0.01055 -0.04495 17 2S 0.02373 -0.08858 0.01122 0.04350 0.20614 18 2PX 0.15598 -0.11608 -0.11168 0.01664 -0.32715 19 2PY 0.10175 -0.34177 0.04617 0.03143 0.51157 20 2PZ -0.00933 0.26489 -0.16017 -0.04104 0.55996 21 5 H 1S -0.21907 -0.29446 -0.01539 0.03153 -0.03778 22 6 H 1S -0.43096 -0.06645 -0.09492 0.02067 -0.05506 23 7 H 1S 0.07759 0.16823 -0.20107 0.00225 -0.07212 24 8 H 1S 0.24842 -0.06341 -0.18161 -0.13680 0.04476 25 9 H 1S -0.15806 0.20867 0.20943 -0.11353 0.13649 26 10 H 1S -0.16504 0.18816 0.10263 -0.01834 -0.02548 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 0.01031 -0.02988 -0.11865 0.01781 0.14483 2 2S -0.04118 0.14543 0.70252 -0.13870 -0.91245 3 2PX -0.34239 0.45618 -0.13073 -0.33513 -0.26374 4 2PY -0.29765 0.42893 0.07925 -0.19764 0.30090 5 2PZ -0.34997 0.50841 -0.03960 0.22690 0.16152 6 2 C 1S -0.05512 -0.03240 -0.03937 -0.06111 -0.01361 7 2S 0.24876 0.14859 0.23209 0.37063 0.04639 8 2PX -0.42307 -0.34585 0.00726 0.21445 0.18594 9 2PY -0.11265 -0.13994 0.72946 0.12148 -0.13328 10 2PZ 0.08268 -0.00709 0.26996 0.48104 0.44944 11 3 C 1S -0.03072 0.01355 0.17618 0.02013 0.10976 12 2S 0.12857 -0.04518 -1.07177 -0.11517 -0.69264 13 2PX -0.23872 -0.13752 0.08877 0.40364 -0.26162 14 2PY 0.37449 0.35412 0.21043 0.32643 0.01483 15 2PZ -0.03038 0.10833 0.04357 0.42544 0.08046 16 4 C 1S 0.01789 0.03369 0.08452 0.00951 -0.07661 17 2S -0.07635 -0.16352 -0.50931 -0.05561 0.45891 18 2PX 0.09604 0.16219 -0.15884 0.67093 -0.08165 19 2PY -0.14967 -0.32014 -0.01099 -0.13740 0.03103 20 2PZ -0.12258 -0.28917 0.04018 0.53395 -0.35830 21 5 H 1S -0.12895 -0.02731 -0.22061 0.13172 0.36664 22 6 H 1S -0.05445 -0.05044 0.62571 -0.07404 0.18935 23 7 H 1S 0.08903 -0.03457 0.35321 -0.69559 0.02678 24 8 H 1S 0.05836 0.02570 0.38920 -0.35415 0.56792 25 9 H 1S 0.03824 -0.06850 -0.27996 0.34351 0.81241 26 10 H 1S -0.07235 0.15305 0.13536 0.51104 -0.34396 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 0.08871 -0.01657 -0.01472 0.09655 -0.00716 2 2S -0.51082 0.09463 0.11096 -0.61188 0.05052 3 2PX 0.35746 -0.17353 -0.11845 -0.13738 -0.20328 4 2PY 0.03852 -0.24078 0.76568 0.00635 0.32724 5 2PZ -0.30466 0.46917 -0.57048 0.19359 0.04360 6 2 C 1S -0.13854 0.03807 0.13726 -0.05486 -0.01731 7 2S 0.84713 -0.24161 -0.88814 0.34506 0.11479 8 2PX 0.15826 -0.09117 -0.47337 0.09477 -0.08258 9 2PY 0.05320 -0.34402 0.19130 -0.09248 0.46390 10 2PZ -0.33622 -0.12389 0.17469 -0.26001 0.08878 11 3 C 1S 0.05577 0.01280 -0.02149 -0.02586 -0.06207 12 2S -0.34310 -0.09561 0.13621 0.16403 0.41894 13 2PX 0.16416 0.33692 0.26149 0.28403 0.55964 14 2PY 0.12817 0.23670 0.07545 0.14965 0.25782 15 2PZ -0.13561 -0.84518 -0.43420 -0.15318 0.43047 16 4 C 1S -0.13709 0.01054 -0.05819 0.11608 -0.05584 17 2S 0.82915 -0.04745 0.36822 -0.75823 0.34935 18 2PX 0.23680 -0.24798 0.47946 0.06736 -0.51365 19 2PY 0.08385 -0.47656 0.32225 0.60929 -0.22575 20 2PZ -0.14439 0.26754 -0.24189 -0.35012 -0.25815 21 5 H 1S -0.80856 0.14857 0.44822 -0.35229 -0.15989 22 6 H 1S 0.41700 0.84981 0.33774 0.17126 -0.29142 23 7 H 1S -0.50516 -0.12673 -0.20895 0.71418 0.22775 24 8 H 1S -0.03080 -0.34086 -0.29717 -0.37832 -0.73040 25 9 H 1S -0.14808 0.25105 -0.09013 0.49644 0.22305 26 10 H 1S -0.22277 -0.33754 0.26367 0.65792 -0.70031 26 V EIGENVALUES -- 0.00000 1 1 C 1S 0.03106 2 2S -0.21112 3 2PX 0.68531 4 2PY -0.43262 5 2PZ -0.33752 6 2 C 1S -0.04683 7 2S 0.30186 8 2PX 0.19590 9 2PY -0.52122 10 2PZ 0.79604 11 3 C 1S 0.02697 12 2S -0.19021 13 2PX 0.36521 14 2PY 0.33697 15 2PZ 0.09916 16 4 C 1S 0.00028 17 2S -0.00214 18 2PX -0.23117 19 2PY 0.23970 20 2PZ -0.21048 21 5 H 1S 0.58643 22 6 H 1S 0.17864 23 7 H 1S 0.29176 24 8 H 1S -0.29438 25 9 H 1S -0.55423 26 10 H 1S -0.06634 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07023 2 2S -0.22881 0.89116 3 2PX -0.00768 0.03634 0.73154 4 2PY -0.00840 0.04644 0.12830 0.72030 5 2PZ -0.00378 0.04104 0.12868 0.11269 0.71099 6 2 C 1S 0.01998 -0.04805 0.07111 -0.06398 0.03594 7 2S -0.04894 0.05324 -0.22613 0.13388 -0.12947 8 2PX -0.04248 0.11045 0.03443 0.23118 0.05277 9 2PY 0.10128 -0.29969 0.29831 -0.32624 0.14254 10 2PZ -0.00543 -0.00389 -0.02342 -0.00548 -0.01305 11 3 C 1S -0.00500 0.02545 -0.00912 0.01806 0.00306 12 2S 0.02296 -0.09896 0.03679 -0.08888 -0.02265 13 2PX -0.00341 0.00577 -0.05952 -0.00876 -0.01526 14 2PY -0.01720 0.10445 0.02477 0.08958 0.03571 15 2PZ -0.01221 0.06292 -0.02593 0.06281 -0.01261 16 4 C 1S 0.02105 -0.05702 0.01761 0.05011 -0.08737 17 2S -0.05689 0.10254 -0.03259 -0.11885 0.27076 18 2PX -0.02607 0.07066 -0.09733 -0.16008 0.02812 19 2PY -0.07392 0.22619 0.04963 -0.03533 0.38474 20 2PZ 0.06704 -0.18668 0.23475 0.36747 -0.07806 21 5 H 1S 0.02464 -0.08587 0.06934 -0.06227 0.09575 22 6 H 1S 0.00856 -0.02748 0.01506 -0.01294 -0.02056 23 7 H 1S 0.02567 -0.10082 -0.05056 0.04144 -0.12883 24 8 H 1S 0.00033 0.00524 -0.05261 -0.02513 -0.02974 25 9 H 1S -0.11175 0.27845 0.41839 -0.12973 -0.31601 26 10 H 1S 0.02339 -0.08652 0.08098 0.09290 -0.04737 6 7 8 9 10 6 2 C 1S 2.07185 7 2S -0.24078 0.96584 8 2PX 0.03697 -0.21354 0.80351 9 2PY 0.00627 -0.03634 0.06341 0.62692 10 2PZ 0.00165 0.01578 -0.04783 0.00503 0.60008 11 3 C 1S 0.01991 -0.05224 -0.01312 -0.06052 -0.08709 12 2S -0.05136 0.08324 0.01334 0.18741 0.25638 13 2PX 0.05169 -0.16871 0.13237 -0.08844 -0.16812 14 2PY 0.01682 -0.00163 -0.26434 -0.14795 -0.13689 15 2PZ 0.07662 -0.21110 -0.09230 -0.24341 -0.32193 16 4 C 1S -0.00471 0.01774 0.00318 -0.01968 0.01054 17 2S 0.01768 -0.06420 -0.00826 0.08053 -0.04606 18 2PX -0.00461 0.02435 0.01243 -0.00123 -0.00241 19 2PY 0.02053 -0.08635 -0.05682 0.06374 -0.04648 20 2PZ -0.00892 0.03456 -0.03646 -0.06858 0.00058 21 5 H 1S -0.10724 0.25133 0.09352 0.26095 -0.48730 22 6 H 1S 0.02542 -0.10627 0.02367 -0.02446 -0.12413 23 7 H 1S -0.01717 0.07277 -0.00354 -0.07752 0.01165 24 8 H 1S 0.02066 -0.06018 -0.08269 -0.08605 -0.06866 25 9 H 1S 0.02231 -0.06735 -0.09869 0.10122 0.04028 26 10 H 1S 0.00560 -0.02331 0.03989 0.02283 0.00100 11 12 13 14 15 11 3 C 1S 2.07046 12 2S -0.22949 0.89186 13 2PX 0.00654 -0.05003 0.68775 14 2PY -0.01041 0.06567 -0.16547 0.89850 15 2PZ 0.00138 -0.01795 -0.00400 -0.00268 0.60476 16 4 C 1S -0.00257 0.00838 -0.00236 -0.00822 0.00118 17 2S 0.00965 -0.02924 0.00866 0.03179 -0.00342 18 2PX -0.00257 0.01025 0.01229 -0.03384 -0.00895 19 2PY 0.01565 -0.05320 -0.00253 0.07290 0.02182 20 2PZ 0.00810 -0.03247 -0.02652 0.06778 0.02451 21 5 H 1S 0.02634 -0.10347 0.05820 -0.04281 0.11281 22 6 H 1S -0.11024 0.27228 -0.16024 -0.21882 0.48532 23 7 H 1S 0.00016 -0.00089 0.00206 -0.00153 -0.00118 24 8 H 1S -0.11269 0.28324 0.47233 0.26537 -0.03520 25 9 H 1S -0.00830 0.03832 -0.05503 0.01368 -0.02149 26 10 H 1S -0.00291 0.00927 -0.00611 -0.00497 -0.00184 16 17 18 19 20 16 4 C 1S 2.07008 17 2S -0.22914 0.89415 18 2PX 0.01086 -0.06058 0.66309 19 2PY -0.01342 0.09455 -0.09286 0.72379 20 2PZ -0.01789 0.09566 -0.09418 0.14726 0.74392 21 5 H 1S -0.01699 0.07001 0.00928 0.07227 -0.03950 22 6 H 1S 0.00305 -0.01333 -0.00101 -0.01326 -0.00254 23 7 H 1S -0.10593 0.25297 0.42003 -0.25518 0.27921 24 8 H 1S -0.00167 0.00574 -0.00113 0.00888 0.00159 25 9 H 1S 0.02501 -0.08759 -0.07935 -0.03637 0.11312 26 10 H 1S -0.11228 0.28191 -0.46614 -0.26895 -0.07297 21 22 23 24 25 21 5 H 1S 0.61267 22 6 H 1S 0.10353 0.60512 23 7 H 1S -0.04130 -0.00549 0.61883 24 8 H 1S -0.03882 -0.15887 0.00723 0.60368 25 9 H 1S -0.05693 0.00709 -0.03090 -0.01691 0.60772 26 10 H 1S -0.00066 0.00793 -0.16154 -0.01108 0.04163 26 26 10 H 1S 0.60287 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07023 2 2S -0.05683 0.89116 3 2PX 0.00000 0.00000 0.73154 4 2PY 0.00000 0.00000 0.00000 0.72030 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.71099 6 2 C 1S 0.00000 -0.00156 -0.00191 -0.00293 -0.00033 7 2S -0.00159 0.01785 0.04116 0.04166 0.00810 8 2PX -0.00114 0.02010 0.00218 0.05035 -0.00231 9 2PY -0.00464 0.09326 0.06497 0.05922 0.01067 10 2PZ -0.00005 -0.00024 0.00103 -0.00041 -0.00229 11 3 C 1S 0.00000 0.00011 0.00001 0.00015 0.00001 12 2S 0.00010 -0.01006 -0.00051 -0.01104 -0.00143 13 2PX 0.00000 0.00008 -0.00257 -0.00017 -0.00015 14 2PY 0.00014 -0.01298 0.00047 -0.01130 -0.00312 15 2PZ 0.00005 -0.00398 -0.00025 -0.00548 -0.00001 16 4 C 1S 0.00000 -0.00167 -0.00024 -0.00158 -0.00303 17 2S -0.00167 0.03240 0.00323 0.02696 0.06726 18 2PX -0.00036 0.00701 -0.01334 0.01453 0.00280 19 2PY -0.00234 0.05130 -0.00450 0.00109 0.08746 20 2PZ -0.00232 0.04638 0.02334 0.08353 0.00564 21 5 H 1S 0.00012 -0.00754 -0.00227 -0.00562 -0.00601 22 6 H 1S 0.00001 -0.00119 -0.00020 -0.00049 -0.00095 23 7 H 1S 0.00011 -0.00851 -0.00085 -0.00292 -0.01082 24 8 H 1S 0.00000 0.00018 -0.00075 -0.00113 -0.00053 25 9 H 1S -0.00701 0.13714 0.14732 0.01628 0.08916 26 10 H 1S 0.00010 -0.00734 -0.00524 -0.00738 -0.00207 6 7 8 9 10 6 2 C 1S 2.07185 7 2S -0.05980 0.96584 8 2PX 0.00000 0.00000 0.80351 9 2PY 0.00000 0.00000 0.00000 0.62692 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.60008 11 3 C 1S 0.00000 -0.00156 -0.00022 -0.00137 -0.00356 12 2S -0.00153 0.02659 0.00161 0.03018 0.07446 13 2PX -0.00088 0.02041 0.01597 0.00689 0.02362 14 2PY -0.00038 0.00026 0.02060 -0.01117 0.02560 15 2PZ -0.00313 0.06131 0.01297 0.04553 0.05090 16 4 C 1S 0.00000 0.00002 0.00000 0.00004 0.00001 17 2S 0.00002 -0.00269 -0.00006 -0.00442 -0.00150 18 2PX 0.00000 -0.00018 0.00019 -0.00001 0.00002 19 2PY 0.00004 -0.00474 -0.00061 -0.00393 -0.00216 20 2PZ 0.00001 -0.00113 0.00023 -0.00319 -0.00001 21 5 H 1S -0.00674 0.12392 0.00382 0.05610 0.20195 22 6 H 1S 0.00011 -0.00899 0.00020 -0.00042 -0.01358 23 7 H 1S 0.00000 0.00042 -0.00001 0.00057 0.00006 24 8 H 1S 0.00009 -0.00512 -0.00617 -0.00495 -0.00412 25 9 H 1S 0.00010 -0.00590 -0.00788 -0.00803 -0.00084 26 10 H 1S 0.00000 -0.00032 -0.00016 -0.00045 0.00001 11 12 13 14 15 11 3 C 1S 2.07046 12 2S -0.05700 0.89186 13 2PX 0.00000 0.00000 0.68775 14 2PY 0.00000 0.00000 0.00000 0.89850 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.60476 16 4 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 17 2S 0.00000 -0.00059 -0.00002 -0.00105 0.00000 18 2PX 0.00000 0.00002 0.00009 0.00014 0.00000 19 2PY 0.00001 -0.00175 0.00001 -0.00368 0.00004 20 2PZ 0.00000 0.00003 0.00000 0.00012 0.00018 21 5 H 1S 0.00012 -0.00870 -0.00120 0.00039 -0.01221 22 6 H 1S -0.00700 0.13497 0.02379 0.03179 0.20472 23 7 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 24 8 H 1S -0.00712 0.14002 0.20006 0.05357 0.00048 25 9 H 1S 0.00000 0.00076 -0.00058 -0.00031 0.00036 26 10 H 1S 0.00000 0.00003 0.00001 0.00003 0.00000 16 17 18 19 20 16 4 C 1S 2.07008 17 2S -0.05691 0.89415 18 2PX 0.00000 0.00000 0.66309 19 2PY 0.00000 0.00000 0.00000 0.72379 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.74392 21 5 H 1S 0.00000 0.00032 0.00000 0.00043 0.00020 22 6 H 1S 0.00000 -0.00043 0.00000 -0.00059 -0.00004 23 7 H 1S -0.00669 0.12504 0.13861 0.04948 0.07586 24 8 H 1S 0.00000 0.00003 0.00000 0.00006 0.00000 25 9 H 1S 0.00011 -0.00748 -0.00496 -0.00124 -0.00978 26 10 H 1S -0.00708 0.13921 0.17566 0.07189 0.00592 21 22 23 24 25 21 5 H 1S 0.61267 22 6 H 1S 0.00133 0.60512 23 7 H 1S -0.00003 -0.00007 0.61883 24 8 H 1S -0.00145 -0.02450 0.00002 0.60368 25 9 H 1S -0.00254 0.00004 -0.00116 -0.00024 0.60772 26 10 H 1S 0.00000 0.00006 -0.02516 -0.00001 0.00091 26 26 10 H 1S 0.60287 Gross orbital populations: 1 1 1 C 1S 1.99293 2 2S 1.18509 3 2PX 0.98261 4 2PY 0.96361 5 2PZ 0.94904 6 2 C 1S 1.99303 7 2S 1.21552 8 2PX 0.91317 9 2PY 0.95178 10 2PZ 0.94897 11 3 C 1S 1.99303 12 2S 1.20801 13 2PX 0.97312 14 2PY 0.98765 15 2PZ 0.95623 16 4 C 1S 1.99306 17 2S 1.21181 18 2PX 0.98330 19 2PY 0.96005 20 2PZ 0.96889 21 5 H 1S 0.94706 22 6 H 1S 0.94367 23 7 H 1S 0.95281 24 8 H 1S 0.94211 25 9 H 1S 0.94196 26 10 H 1S 0.94149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010569 0.391158 -0.061923 0.421866 -0.021334 -0.002816 2 C 0.391158 4.948599 0.393099 -0.024047 0.379051 -0.022684 3 C -0.061923 0.393099 5.039338 -0.006437 -0.021604 0.388262 4 C 0.421866 -0.024047 -0.006437 4.981199 0.000952 -0.001060 5 H -0.021334 0.379051 -0.021604 0.000952 0.612668 0.001333 6 H -0.002816 -0.022684 0.388262 -0.001060 0.001333 0.605117 7 H -0.022976 0.001038 0.000010 0.382302 -0.000026 -0.000073 8 H -0.002225 -0.020272 0.387013 0.000084 -0.001446 -0.024504 9 H 0.382895 -0.022554 0.000221 -0.023353 -0.002536 0.000043 10 H -0.021933 -0.000917 0.000068 0.385602 -0.000001 0.000056 7 8 9 10 1 C -0.022976 -0.002225 0.382895 -0.021933 2 C 0.001038 -0.020272 -0.022554 -0.000917 3 C 0.000010 0.387013 0.000221 0.000068 4 C 0.382302 0.000084 -0.023353 0.385602 5 H -0.000026 -0.001446 -0.002536 -0.000001 6 H -0.000073 -0.024504 0.000043 0.000056 7 H 0.618834 0.000016 -0.001156 -0.025161 8 H 0.000016 0.603684 -0.000238 -0.000005 9 H -0.001156 -0.000238 0.607725 0.000910 10 H -0.025161 -0.000005 0.000910 0.602870 Mulliken atomic charges: 1 1 C -0.073282 2 C -0.022470 3 C -0.118048 4 C -0.117109 5 H 0.052942 6 H 0.056326 7 H 0.047192 8 H 0.057893 9 H 0.058043 10 H 0.058513 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015239 2 C 0.030472 3 C -0.003829 4 C -0.011404 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): = 291.3455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3547 Y= -0.0341 Z= -0.2660 Tot= 0.4447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5083 YY= -23.9427 ZZ= -23.2682 XY= 0.4565 XZ= -0.1405 YZ= -0.4405 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0648 YY= -0.3696 ZZ= 0.3048 XY= 0.4565 XZ= -0.1405 YZ= -0.4405 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6321 YYY= -1.4984 ZZZ= -1.7268 XYY= 0.0500 XXY= -0.2020 XXZ= -0.3793 XZZ= 0.1081 YZZ= 1.0837 YYZ= -0.7934 XYZ= 0.0331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.7435 YYYY= -234.8727 ZZZZ= -92.7085 XXXY= 0.9078 XXXZ= -1.8813 YYYX= 3.0679 YYYZ= 8.3214 ZZZX= -2.0127 ZZZY= 9.6322 XXYY= -43.4113 XXZZ= -23.2001 YYZZ= -54.0396 XXYZ= 4.0432 YYXZ= 0.4753 ZZXY= -1.9845 N-N= 1.030342461072D+02 E-N=-1.125883978183D+03 KE= 3.044763341219D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.64523 2 O 0.00000 15.64720 3 O 0.00000 15.64260 4 O 0.00000 15.64508 5 O 0.00000 1.33521 6 O 0.00000 1.34444 7 O 0.00000 1.28266 8 O 0.00000 1.20954 9 O 0.00000 0.95670 10 O 0.00000 0.93314 11 O 0.00000 1.02382 12 O 0.00000 1.19684 13 O 0.00000 1.24541 14 O 0.00000 1.66751 15 O 0.00000 1.51172 16 V 0.00000 1.32871 17 V 0.00000 1.78118 18 V 0.00000 2.77929 19 V 0.00000 2.50547 20 V 0.00000 2.51491 21 V 0.00000 2.57328 22 V 0.00000 2.45465 23 V 0.00000 2.95887 24 V 0.00000 2.38606 25 V 0.00000 2.32222 26 V 0.00000 2.78663 Total kinetic energy from orbitals= 1.525742079120D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jan 28 21:27:50 2009, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Dipole = 1.39561571D-01-1.33977718D-02-1.04651212D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038097 -0.000008095 0.000094713 2 6 0.000020574 -0.000038673 0.000140691 3 6 -0.000074487 -0.000066745 0.000023664 4 6 0.000016280 0.000119241 -0.000086743 5 1 0.000005884 0.000054472 -0.000079318 6 1 0.000013894 0.000026588 -0.000060975 7 1 0.000031041 -0.000016632 0.000033502 8 1 0.000031560 0.000008561 -0.000013574 9 1 0.000020721 -0.000036827 -0.000036786 10 1 -0.000027372 -0.000041890 -0.000015175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140691 RMS 0.000054213 Leave Link 716 at Wed Jan 28 21:27:50 2009, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095639 RMS 0.000033610 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 --- 0.00748 0.00846 0.01048 0.01294 0.01702 Eigenvalues --- 0.01926 0.04093 0.10788 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22012 0.22727 Eigenvalues --- 0.32239 0.33021 0.35172 0.35283 0.35432 Eigenvalues --- 0.35534 0.35545 0.35820 0.369501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 71.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064434 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75921 -0.00001 0.00000 -0.00004 -0.00004 2.75918 R2 2.83709 -0.00009 0.00000 -0.00029 -0.00029 2.83680 R3 2.05396 0.00005 0.00000 0.00014 0.00014 2.05410 R4 2.82315 -0.00007 0.00000 -0.00020 -0.00020 2.82295 R5 2.05218 0.00010 0.00000 0.00027 0.00027 2.05245 R6 2.04364 -0.00007 0.00000 -0.00019 -0.00019 2.04346 R7 2.04799 0.00003 0.00000 0.00009 0.00009 2.04809 R8 2.04816 0.00005 0.00000 0.00014 0.00014 2.04830 R9 2.04979 0.00005 0.00000 0.00014 0.00014 2.04993 A1 2.12995 -0.00001 0.00000 -0.00007 -0.00007 2.12988 A2 2.09304 0.00002 0.00000 0.00009 0.00009 2.09313 A3 2.05571 -0.00001 0.00000 -0.00010 -0.00010 2.05561 A4 1.64758 0.00000 0.00000 -0.00002 -0.00002 1.64756 A5 2.09216 0.00001 0.00000 0.00004 0.00004 2.09220 A6 2.08034 -0.00001 0.00000 -0.00007 -0.00007 2.08027 A7 2.08097 0.00001 0.00000 0.00007 0.00007 2.08104 A8 2.07272 -0.00002 0.00000 -0.00010 -0.00010 2.07262 A9 2.03054 0.00001 0.00000 0.00009 0.00009 2.03062 A10 2.06957 0.00000 0.00000 -0.00006 -0.00006 2.06951 A11 2.06371 0.00000 0.00000 -0.00008 -0.00008 2.06363 A12 2.01478 0.00000 0.00000 -0.00011 -0.00011 2.01467 D1 1.29360 0.00001 0.00000 0.00035 0.00035 1.29395 D2 -2.76480 0.00000 0.00000 0.00027 0.00027 -2.76452 D3 -1.95197 0.00000 0.00000 -0.00058 -0.00058 -1.95255 D4 0.27283 -0.00001 0.00000 -0.00066 -0.00066 0.27216 D5 -2.39471 0.00000 0.00000 0.00086 0.00086 -2.39386 D6 1.30583 0.00001 0.00000 0.00136 0.00136 1.30719 D7 0.84873 0.00001 0.00000 0.00176 0.00176 0.85049 D8 -1.73392 0.00002 0.00000 0.00227 0.00227 -1.73165 D9 -1.22300 0.00000 0.00000 -0.00066 -0.00066 -1.22366 D10 1.43881 0.00000 0.00000 -0.00051 -0.00051 1.43830 D11 2.82673 -0.00001 0.00000 -0.00067 -0.00067 2.82607 D12 -0.79465 -0.00001 0.00000 -0.00051 -0.00051 -0.79516 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001659 0.001800 YES RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-1.100156D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4601 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5013 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4939 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.086 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0814 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0838 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0369 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.9223 -DE/DX = 0.0 ! ! A3 A(4,1,9) 117.7836 -DE/DX = 0.0 ! ! A4 A(1,2,3) 94.3995 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8718 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.1946 -DE/DX = 0.0 ! ! A7 A(2,3,6) 119.2305 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.7578 -DE/DX = 0.0 ! ! A9 A(6,3,8) 116.3412 -DE/DX = 0.0 ! ! A10 A(1,4,7) 118.5777 -DE/DX = 0.0 ! ! A11 A(1,4,10) 118.2421 -DE/DX = 0.0 ! ! A12 A(7,4,10) 115.4382 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 74.1176 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -158.4111 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -111.8396 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 15.6318 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -137.2071 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) 74.8184 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) 48.6284 -DE/DX = 0.0 ! ! D8 D(9,1,4,10) -99.3462 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) -70.0728 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 82.4376 -DE/DX = 0.0 ! ! D11 D(5,2,3,6) 161.9598 -DE/DX = 0.0 ! ! D12 D(5,2,3,8) -45.5298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Wed Jan 28 21:27:51 2009, 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 0.313800 -0.532100 -0.464900 2 6 0 -0.412500 0.709700 -0.714600 3 6 0 0.098900 1.390400 0.513000 4 6 0 -0.110800 -1.503000 0.598600 5 1 0 -0.317900 1.207900 -1.674900 6 1 0 -0.242600 1.056300 1.483200 7 1 0 0.651200 -1.950700 1.226000 8 1 0 1.076800 1.856500 0.481700 9 1 0 1.131000 -0.823300 -1.119700 10 1 0 -0.982200 -2.121100 0.411000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460113 0.000000 3 C 2.167597 1.493949 0.000000 4 C 1.501321 2.590668 2.902252 0.000000 5 H 2.211503 1.085969 2.234711 3.544104 0.000000 6 H 2.574430 2.231440 1.081450 2.711071 3.162633 7 H 2.232803 3.460508 3.460687 1.083840 4.396718 8 H 2.680230 2.228071 1.083751 3.565151 2.648923 9 H 1.086911 2.212823 2.937926 2.226345 2.556038 10 H 2.229739 3.099187 3.675570 1.084702 3.984283 6 7 8 9 10 6 H 0.000000 7 H 3.147551 0.000000 8 H 1.839603 3.902549 0.000000 9 H 3.492100 2.646422 3.122298 0.000000 10 H 3.434020 1.833373 4.479484 2.914265 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 16.3680133 6.0673584 5.0846305 Leave Link 202 at Wed Jan 28 21:27:51 2009, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) 1\1\GINC-CX1-3-1-4\FOpt\CASSCF\STO-3G\C4H6\CALLAN\28-Jan-2009\0\\#p CA S(4,4,nroot=2) STO-3G opt=(conical) pop=full nosymm guess=read\\cis bu tadiene ci dis1e. Use g=r from start.chk.\\0,1\C,0.3138,-0.5321,-0.464 9\C,-0.4125,0.7097,-0.7146\C,0.0989,1.3904,0.513\C,-0.1108,-1.503,0.59 86\H,-0.3179,1.2079,-1.6749\H,-0.2426,1.0563,1.4832\H,0.6512,-1.9507,1 .226\H,1.0768,1.8565,0.4817\H,1.131,-0.8233,-1.1197\H,-0.9822,-2.1211, 0.411\\Version=AM64L-G03RevD.02\HF=-152.8982236\RMSD=0.000e+00\RMSF=5. 421e-05\Thermal=0.\Dipole=0.1395616,-0.0133978,-0.1046512\PG=C01 [X(C4 H6)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU 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 Wed Jan 28 21:27:51 2009.