Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/cisbutfreqben.com Output=/home/callan/cisbut/cisbutfreqben.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2197977.cx1/Gau-6651.inp -scrdir=/tmp/pbs.2197977.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 6652. 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 8-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/cisbut/cisbutfreqben.chk ---------------------------------------------------------------------- #p CAS(4,4,nroot=2) STO-3G pop=full freq=hpmodes IOP(5/17=41000200,10/ 10=700007) IOP(5/97=100,10/97=100) ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/7=6,17=4,18=4/1,5; 5/5=2,17=41000200,28=2,38=5,97=100/10; 8/6=4,10=90,11=11/1; 11/42=1,45=1/1; 10/6=1,10=700007,28=2,97=100/3; 6/7=3,18=1,28=1/1; 7/8=11,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Mon Dec 8 17:03:28 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ---------------------------------------------------------------------- cis butadiene high precision frequencies (CASSCF), state averaged orbi tals, grou ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.74612 0.57794 C 0. -0.74612 0.57794 C 0. -1.53796 -0.51383 C 0. 1.53796 -0.51383 H 0. -1.20806 1.55837 H 0. -2.61497 -0.42386 H 0. 1.14245 -1.51919 H 0. -1.14245 -1.51919 H 0. 1.20806 1.55837 H 0. 2.61497 -0.42386 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 Mon Dec 8 17:03:29 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 17:03:29 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.746119 0.577942 2 6 0 0.000000 -0.746119 0.577942 3 6 0 0.000000 -1.537957 -0.513826 4 6 0 0.000000 1.537957 -0.513826 5 1 0 0.000000 -1.208057 1.558365 6 1 0 0.000000 -2.614971 -0.423862 7 1 0 0.000000 1.142447 -1.519192 8 1 0 0.000000 -1.142447 -1.519192 9 1 0 0.000000 1.208057 1.558365 10 1 0 0.000000 2.614971 -0.423862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492238 0.000000 3 C 2.531592 1.348690 0.000000 4 C 1.348690 2.531592 3.075914 0.000000 5 H 2.186329 1.083797 2.098287 3.440141 0.000000 6 H 3.507212 2.120429 1.080765 4.153902 2.430768 7 H 2.134256 2.822172 2.862748 1.080365 3.872496 8 H 2.822172 2.134256 1.080365 2.862748 3.078256 9 H 1.083797 2.186329 3.440141 2.098287 2.416114 10 H 2.120429 3.507212 4.153902 1.080765 4.306364 6 7 8 9 10 6 H 0.000000 7 H 3.913814 0.000000 8 H 1.835232 2.284894 0.000000 9 H 4.306364 3.078256 3.872496 0.000000 10 H 5.229942 1.835232 3.913814 2.430768 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.746119 0.577942 2 6 0 0.000000 -0.746119 0.577942 3 6 0 0.000000 -1.537957 -0.513826 4 6 0 0.000000 1.537957 -0.513826 5 1 0 0.000000 -1.208057 1.558365 6 1 0 0.000000 -2.614971 -0.423862 7 1 0 0.000000 1.142447 -1.519192 8 1 0 0.000000 -1.142447 -1.519192 9 1 0 0.000000 1.208057 1.558365 10 1 0 0.000000 2.614971 -0.423862 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8393545 5.6477195 4.4434817 Leave Link 202 at Mon Dec 8 17:03:29 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.1240613173 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= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Dec 8 17:03:29 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.878D-01 NBasis= 26 RedAO= F NBF= 11 2 2 11 NBsUse= 26 1.00D-04 NBFU= 11 2 2 11 Leave Link 302 at Mon Dec 8 17:03:29 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 17:03:29 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.329431480367 Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Mon Dec 8 17:03:29 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 2 3 4 GROUP IRREP. MULT. TABLE 1 2 3 4 2 1 4 3 3 4 1 2 4 3 2 1 IRREP. LABELS FOR ORBITALS 3 2 3 2 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 4 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 = 4 1 3 2 3 7 SYMMETRY TYPE = 4 1 3 1 4 8 SYMMETRY TYPE = 4 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 = 4 2 3 2 4 14 SYMMETRY TYPE = 4 1 4 2 4 15 SYMMETRY TYPE = 4 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 = 4 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 Mon Dec 8 17:03:31 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) Prepare State Averaged 2nd derivatives MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 422708 Memory needed for direct integral evaluation: 181447 Integrals KEPT IN MEMORY IBUJAK length= 211185 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.092964 UV 0.000000 TOTAL -153.103029 ITN= 1 MaxIt= 64 E= -153.0100649139 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.0870411274 DE=-7.70D-02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -153.0939254412 DE=-6.88D-03 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -153.1010351422 DE=-7.11D-03 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -153.1014801461 DE=-4.45D-04 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -153.1014973265 DE=-1.72D-05 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -153.1014975800 DE=-2.53D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -153.1014973735 DE= 2.06D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -153.1014972871 DE= 8.65D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 10 MaxIt= 64 E= -153.1014972586 DE= 2.85D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 11 MaxIt= 64 E= -153.1014972497 DE= 8.90D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.8247066403 ( 3) 0.5684656 ( 4)-0.4981166 ( 5)-0.4245413 ( 9)-0.2606569 ( 11)-0.2362785 ( 12) 0.1897046 ( 16) 0.1737326 ( 10) 0.1557230 ( 18)-0.1233485 ( 17)-0.1141464 ( 1)-0.0726082 ( 20)-0.0280208 ( 14) 0.0000000 ( 7) 0.0000000 ( 15) 0.0000000 ( 13) 0.0000000 ( 6) 0.0000000 ( 19) 0.0000000 ( 8) 0.0000000 ( 2) 0.0000000 ( ( 2) EIGENVALUE -153.1014972469 ( 1) 0.9084798 ( 10) 0.2433017 ( 3)-0.2059040 ( 4)-0.1664747 ( 5)-0.1232159 ( 16)-0.0942620 ( 9)-0.0810828 ( 11)-0.0775441 ( 12)-0.0746206 ( 20) 0.0535248 ( 18)-0.0158101 ( 17)-0.0045189 ( 2) 0.0000000 ( 19) 0.0000000 ( 8) 0.0000000 ( 15) 0.0000000 ( 7) 0.0000000 ( 14) 0.0000000 ( 13) 0.0000000 ( 6) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187058D+01 2 -0.226811D-13 0.181698D+01 3 0.453201D+00 0.504682D-13 0.196440D+00 4 -0.638046D-13 -0.369319D+00 -0.137221D-14 0.115993D+00 Density Matrix for State 1 1 2 3 4 1 0.145255D+01 2 -0.446499D-13 0.956536D+00 3 -0.453201D+00 -0.298617D-13 0.113339D+01 4 0.231757D-12 0.369319D+00 0.218654D-13 0.457523D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166157D+01 2 -0.336655D-13 0.138676D+01 3 -0.704712D-07 0.103032D-13 0.664916D+00 4 0.839761D-13 -0.662004D-07 0.102466D-13 0.286758D+00 MCSCF converged. Leave Link 510 at Mon Dec 8 17:03:32 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 Mon Dec 8 17:03:32 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 Mon Dec 8 17:03:32 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1003.exe) State Average second derivatives 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= 0.2767906 Derivative Coupling 0.0000000000 -0.1100496963 0.0348303390 0.0000000000 0.1100496963 0.0348303390 0.0000000000 -0.0267820938 -0.0346373812 0.0000000000 0.0267820938 -0.0346373812 0.0000000000 0.0000649599 0.0000161514 0.0000000000 0.0000015836 -0.0003566602 0.0000000000 0.0001719247 0.0001475511 0.0000000000 -0.0001719247 0.0001475511 0.0000000000 -0.0000649599 0.0000161514 0.0000000000 -0.0000015836 -0.0003566602 Unscaled Gradient Difference 0.0000000000 -0.2129731802 0.1856964569 0.0000000000 0.2129731802 0.1856964569 0.0000000000 -0.1343101925 -0.1858182357 0.0000000000 0.1343101925 -0.1858182357 0.0000000000 0.0015759708 -0.0018226173 0.0000000000 0.0029561278 -0.0009104047 0.0000000000 0.0015266134 0.0028548008 0.0000000000 -0.0015266134 0.0028548008 0.0000000000 -0.0015759708 -0.0018226173 0.0000000000 -0.0029561278 -0.0009104047 Gradient of iOther State 0.0000000000 0.2128607580 -0.1856938946 0.0000000000 -0.2128607580 -0.1856938946 0.0000000000 0.1343442865 0.1858181169 0.0000000000 -0.1343442865 0.1858181169 0.0000000000 -0.0015548078 0.0018726342 0.0000000000 -0.0029611531 0.0009238473 0.0000000000 -0.0015476160 -0.0029207038 0.0000000000 0.0015476160 -0.0029207038 0.0000000000 0.0015548078 0.0018726342 0.0000000000 0.0029611531 0.0009238473 Gradient of iVec State. 0.0000000000 -0.0001124222 0.0000025623 0.0000000000 0.0001124222 0.0000025623 0.0000000000 0.0000340940 -0.0000001188 0.0000000000 -0.0000340940 -0.0000001188 0.0000000000 0.0000211631 0.0000500168 0.0000000000 -0.0000050253 0.0000134427 0.0000000000 -0.0000210026 -0.0000659030 0.0000000000 0.0000210026 -0.0000659030 0.0000000000 -0.0000211631 0.0000500168 0.0000000000 0.0000050253 0.0000134427 The angle between DerCp and UGrDif has cos= 0.889 and it is: 0.476 rad or : 27.25 degrees. The length**2 of DerCp is:0.0305 and GrDif is:0.2649 But the length of DerCp is:0.1746 and GrDif is:0.5147 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1746) and UGrDif(L=0.5147) is 27.25 degs Angle of Force (L=0.0002) and UGrDif(L=0.5147) is 68.63 degs Angle of Force (L=0.0002) and DerCp (L=0.1746) is 50.68 degs (PComSp) The two vectors have the max val in the same place 2 2 Thus as max values are used: 2 5 Angle of UGrDif(L=0.5147) and DerCp (L=0.1746) is 27.25 degs Angle of UGrDif(L=0.5147) and Force (L=0.0001) is 90.00 degs Angle of Dercpl(L=0.1746) and Force (L=0.0001) is 90.00 degs Projected Gradient of iVec State. 0.0000000000 -0.0000001375 0.0000124925 0.0000000000 0.0000001375 0.0000124925 0.0000000000 0.0000297168 -0.0000104363 0.0000000000 -0.0000297168 -0.0000104363 0.0000000000 0.0000216542 0.0000492878 0.0000000000 -0.0000038918 0.0000137219 0.0000000000 -0.0000207192 -0.0000650660 0.0000000000 0.0000207192 -0.0000650660 0.0000000000 -0.0000216542 0.0000492878 0.0000000000 0.0000038918 0.0000137219 Projected Ivec Gradient: RMS= 0.00002 MAX= 0.00007 Leave Link 1003 at Mon Dec 8 17:03:34 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. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. 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 (B2)--O (A1)--O (B2)--O (A1)--O (A1)--O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.01168 -0.01014 0.70116 0.70186 -0.14634 2 2S 0.00620 -0.00568 0.02959 0.02125 0.38491 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00182 -0.00203 -0.00232 0.00359 -0.01797 5 2PZ -0.00268 0.00271 -0.00083 -0.00054 -0.05225 6 2 C 1S -0.01168 -0.01014 -0.70116 0.70186 -0.14634 7 2S -0.00620 -0.00568 -0.02959 0.02125 0.38491 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00182 0.00203 -0.00232 -0.00359 0.01797 10 2PZ 0.00268 0.00271 0.00083 -0.00054 -0.05225 11 3 C 1S 0.70149 0.70153 -0.01217 0.01065 -0.10617 12 2S 0.02575 0.02566 0.00525 -0.00500 0.27635 13 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PY 0.00069 0.00053 0.00202 -0.00188 0.05607 15 2PZ 0.00089 0.00092 0.00263 -0.00269 0.06405 16 4 C 1S -0.70149 0.70153 0.01217 0.01065 -0.10617 17 2S -0.02575 0.02566 -0.00525 -0.00500 0.27635 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00069 -0.00053 0.00202 0.00188 -0.05607 20 2PZ -0.00089 0.00092 -0.00263 -0.00269 0.06405 21 5 H 1S 0.00020 0.00009 0.00495 -0.00489 0.08547 22 6 H 1S -0.00485 -0.00490 -0.00004 -0.00001 0.05899 23 7 H 1S 0.00491 -0.00480 0.00010 -0.00012 0.06588 24 8 H 1S -0.00491 -0.00480 -0.00010 -0.00012 0.06588 25 9 H 1S -0.00020 0.00009 -0.00495 -0.00489 0.08547 26 10 H 1S 0.00485 -0.00490 0.00004 -0.00001 0.05899 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (A1)--O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.09994 0.08872 -0.09886 -0.00999 -0.00969 2 2S -0.26642 -0.26785 0.30750 0.03195 0.02120 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.12513 0.13651 0.12455 -0.20835 0.21623 5 2PZ 0.07319 -0.14280 0.09460 -0.21361 -0.26785 6 2 C 1S -0.09994 0.08872 0.09886 -0.00999 -0.00969 7 2S 0.26642 -0.26785 -0.30750 0.03195 0.02120 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY -0.12513 -0.13651 0.12455 0.20835 -0.21623 10 2PZ -0.07319 -0.14280 -0.09460 -0.21361 -0.26785 11 3 C 1S -0.14362 -0.11436 -0.06931 0.01327 -0.00473 12 2S 0.38773 0.33597 0.22578 -0.04419 -0.00121 13 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PY 0.02973 -0.05234 -0.08674 0.26494 0.08709 15 2PZ 0.06515 -0.07718 -0.21411 -0.10128 0.34735 16 4 C 1S 0.14362 -0.11436 0.06931 0.01327 -0.00473 17 2S -0.38773 0.33597 -0.22578 -0.04419 -0.00121 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.02973 0.05234 -0.08674 -0.26494 -0.08709 20 2PZ -0.06515 -0.07718 0.21411 -0.10128 0.34735 21 5 H 1S 0.07880 -0.13849 -0.22232 -0.19779 -0.12111 22 6 H 1S 0.11195 0.15096 0.14067 -0.22299 -0.04706 23 7 H 1S -0.09876 0.15941 -0.20067 0.13070 -0.25719 24 8 H 1S 0.09876 0.15941 0.20067 0.13070 -0.25719 25 9 H 1S -0.07880 -0.13849 0.22232 -0.19779 -0.12111 26 10 H 1S -0.11195 0.15096 -0.14067 -0.22299 -0.04706 11 12 13 14 15 (B2)--O (B2)--O (A1)--O (B1)--O (A2)--O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.02503 -0.01135 0.02026 0.00000 0.00000 2 2S -0.07742 0.05712 -0.08390 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.53522 -0.33430 4 2PY -0.00060 -0.01993 0.39740 0.00000 0.00000 5 2PZ 0.18990 0.32201 0.10141 0.00000 0.00000 6 2 C 1S -0.02503 0.01135 0.02026 0.00000 0.00000 7 2S 0.07742 -0.05712 -0.08390 0.00000 0.00000 8 2PX 0.00000 0.00000 0.00000 0.53522 0.33430 9 2PY -0.00060 -0.01993 -0.39740 0.00000 0.00000 10 2PZ -0.18990 -0.32201 0.10141 0.00000 0.00000 11 3 C 1S -0.01105 -0.01948 -0.00616 0.00000 0.00000 12 2S 0.03075 0.06143 0.01322 0.00000 0.00000 13 2PX 0.00000 0.00000 0.00000 0.28879 0.57263 14 2PY 0.38685 -0.01507 0.25343 0.00000 0.00000 15 2PZ -0.04935 0.32887 -0.05039 0.00000 0.00000 16 4 C 1S 0.01105 0.01948 -0.00616 0.00000 0.00000 17 2S -0.03075 -0.06143 0.01322 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.28879 -0.57263 19 2PY 0.38685 -0.01507 -0.25343 0.00000 0.00000 20 2PZ 0.04935 -0.32887 -0.05039 0.00000 0.00000 21 5 H 1S -0.10917 -0.31651 0.23731 0.00000 0.00000 22 6 H 1S -0.32942 0.08057 -0.27053 0.00000 0.00000 23 7 H 1S -0.16603 0.27005 0.18889 0.00000 0.00000 24 8 H 1S 0.16603 -0.27005 0.18889 0.00000 0.00000 25 9 H 1S 0.10917 0.31651 0.23731 0.00000 0.00000 26 10 H 1S 0.32942 -0.08057 -0.27053 0.00000 0.00000 16 17 18 19 20 (B1)--V (A2)--V (B2)--V (A1)--V (A1)--V EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.00000 0.00000 -0.08981 0.06759 0.02792 2 2S 0.00000 0.00000 0.52871 -0.42067 -0.16022 3 2PX -0.40194 0.73084 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.59659 -0.17001 -0.10214 5 2PZ 0.00000 0.00000 -0.17254 -0.45558 0.16242 6 2 C 1S 0.00000 0.00000 0.08981 0.06759 0.02792 7 2S 0.00000 0.00000 -0.52871 -0.42067 -0.16022 8 2PX -0.40194 -0.73084 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 -0.59659 0.17001 0.10214 10 2PZ 0.00000 0.00000 0.17254 -0.45558 0.16242 11 3 C 1S 0.00000 0.00000 -0.03391 0.01228 -0.15274 12 2S 0.00000 0.00000 0.20145 -0.08765 0.97155 13 2PX 0.66533 0.45210 0.00000 0.00000 0.00000 14 2PY 0.00000 0.00000 -0.37139 0.31002 -0.07576 15 2PZ 0.00000 0.00000 0.29927 -0.24576 -0.31163 16 4 C 1S 0.00000 0.00000 0.03391 0.01228 -0.15274 17 2S 0.00000 0.00000 -0.20145 -0.08765 0.97155 18 2PX 0.66533 -0.45210 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.37139 -0.31002 0.07576 20 2PZ 0.00000 0.00000 -0.29927 -0.24576 -0.31163 21 5 H 1S 0.00000 0.00000 -0.12938 0.72793 0.00219 22 6 H 1S 0.00000 0.00000 -0.54122 0.38430 -0.53691 23 7 H 1S 0.00000 0.00000 -0.34871 -0.31799 -0.68234 24 8 H 1S 0.00000 0.00000 0.34871 -0.31799 -0.68234 25 9 H 1S 0.00000 0.00000 0.12938 0.72793 0.00219 26 10 H 1S 0.00000 0.00000 0.54122 0.38430 -0.53691 21 22 23 24 25 (B2)--V (B2)--V (A1)--V (A1)--V (B2)--V EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.14468 -0.09049 0.10972 -0.02356 0.02673 2 2S -0.90393 0.59783 -0.80057 0.14873 -0.16539 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.06725 -0.21056 -0.50117 0.16200 0.70330 5 2PZ -0.17784 0.23525 0.39823 0.48553 0.42649 6 2 C 1S -0.14468 0.09049 0.10972 -0.02356 -0.02673 7 2S 0.90393 -0.59783 -0.80057 0.14873 0.16539 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY -0.06725 -0.21056 0.50117 -0.16200 0.70330 10 2PZ 0.17784 -0.23525 0.39823 0.48553 -0.42649 11 3 C 1S 0.11218 0.09371 -0.07274 0.00104 0.00928 12 2S -0.71142 -0.62731 0.52783 0.00855 -0.06436 13 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PY -0.16712 0.36374 0.33505 0.71650 -0.52315 15 2PZ 0.07810 0.34599 0.75289 -0.21285 0.39617 16 4 C 1S -0.11218 -0.09371 -0.07274 0.00104 -0.00928 17 2S 0.71142 0.62731 0.52783 0.00855 0.06436 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.16712 0.36374 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0.02069 0.00000 0.00884 0.60970 6 2 C 1S 0.02064 -0.05709 0.00000 0.10306 0.00581 7 2S -0.05709 0.10637 0.00000 -0.29859 -0.03228 8 2PX 0.00000 0.00000 0.11485 0.00000 0.00000 9 2PY -0.10306 0.29859 0.00000 -0.47098 -0.02447 10 2PZ 0.00581 -0.03228 0.00000 0.02447 -0.00655 11 3 C 1S -0.00472 0.01506 0.00000 -0.02056 -0.01144 12 2S 0.01360 -0.03770 0.00000 0.06685 0.04809 13 2PX 0.00000 0.00000 -0.06788 0.00000 0.00000 14 2PY 0.02058 -0.08147 0.00000 0.08345 0.02580 15 2PZ 0.00614 -0.01378 0.00000 0.04627 0.02440 16 4 C 1S 0.02688 -0.06769 0.00000 -0.06473 0.09778 17 2S -0.06832 0.09201 0.00000 0.15326 -0.25305 18 2PX 0.00000 0.00000 0.64986 0.00000 0.00000 19 2PY 0.07071 -0.17989 0.00000 -0.14129 0.22450 20 2PZ -0.09211 0.22825 0.00000 0.21166 -0.29973 21 5 H 1S 0.02784 -0.11550 0.00000 0.11536 -0.04770 22 6 H 1S -0.01992 0.08076 0.00000 -0.09915 -0.01389 23 7 H 1S 0.02471 -0.08304 0.00000 -0.01019 0.12621 24 8 H 1S 0.01320 -0.05472 0.00000 0.06144 0.00940 25 9 H 1S -0.10891 0.27986 0.00000 0.24011 0.50398 26 10 H 1S 0.02793 -0.09325 0.00000 -0.10753 0.04650 6 7 8 9 10 6 2 C 1S 2.06978 7 2S -0.21227 0.80920 8 2PX 0.00000 0.00000 0.82534 9 2PY 0.00180 0.01665 0.00000 0.59728 10 2PZ -0.00040 0.02069 0.00000 -0.00884 0.60970 11 3 C 1S 0.02688 -0.06769 0.00000 0.06473 0.09778 12 2S -0.06832 0.09201 0.00000 -0.15326 -0.25305 13 2PX 0.00000 0.00000 0.64986 0.00000 0.00000 14 2PY -0.07071 0.17989 0.00000 -0.14129 -0.22450 15 2PZ -0.09211 0.22825 0.00000 -0.21166 -0.29973 16 4 C 1S -0.00472 0.01506 0.00000 0.02056 -0.01144 17 2S 0.01360 -0.03770 0.00000 -0.06685 0.04809 18 2PX 0.00000 0.00000 -0.06788 0.00000 0.00000 19 2PY -0.02058 0.08147 0.00000 0.08345 -0.02580 20 2PZ 0.00614 -0.01378 0.00000 -0.04627 0.02440 21 5 H 1S -0.10891 0.27986 0.00000 -0.24011 0.50398 22 6 H 1S 0.02793 -0.09325 0.00000 0.10753 0.04650 23 7 H 1S 0.01320 -0.05472 0.00000 -0.06144 0.00940 24 8 H 1S 0.02471 -0.08304 0.00000 0.01019 0.12621 25 9 H 1S 0.02784 -0.11550 0.00000 -0.11536 -0.04770 26 10 H 1S -0.01992 0.08076 0.00000 0.09915 -0.01389 11 12 13 14 15 11 3 C 1S 2.07004 12 2S -0.21069 0.79756 13 2PX 0.00000 0.00000 0.85393 14 2PY 0.00029 -0.01517 0.00000 0.61238 15 2PZ 0.00037 -0.01833 0.00000 -0.01050 0.60840 16 4 C 1S -0.00264 0.00880 0.00000 0.00743 -0.00050 17 2S 0.00880 -0.02933 0.00000 -0.02695 -0.00088 18 2PX 0.00000 0.00000 -0.19384 0.00000 0.00000 19 2PY -0.00743 0.02695 0.00000 0.02079 -0.00363 20 2PZ -0.00050 -0.00088 0.00000 0.00363 -0.03434 21 5 H 1S 0.02961 -0.10654 0.00000 -0.01317 -0.12755 22 6 H 1S -0.11039 0.28617 0.00000 -0.54773 0.06384 23 7 H 1S 0.00261 -0.00664 0.00000 0.00324 0.02673 24 8 H 1S -0.10984 0.28133 0.00000 0.21855 -0.50743 25 9 H 1S -0.01657 0.06311 0.00000 0.05013 0.05627 26 10 H 1S -0.00175 0.00673 0.00000 0.00238 -0.01586 16 17 18 19 20 16 4 C 1S 2.07004 17 2S -0.21069 0.79756 18 2PX 0.00000 0.00000 0.85393 19 2PY -0.00029 0.01517 0.00000 0.61238 20 2PZ 0.00037 -0.01833 0.00000 0.01050 0.60840 21 5 H 1S -0.01657 0.06311 0.00000 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0.00002 0.00000 0.00005 0.00001 12 2S 0.00002 -0.00180 0.00000 -0.00436 -0.00150 13 2PX 0.00000 0.00000 -0.00132 0.00000 0.00000 14 2PY 0.00005 -0.00531 0.00000 -0.00651 -0.00120 15 2PZ 0.00001 -0.00043 0.00000 -0.00216 -0.00007 16 4 C 1S 0.00000 -0.00287 0.00000 -0.00267 -0.00556 17 2S -0.00290 0.03596 0.00000 0.03656 0.08322 18 2PX 0.00000 0.00000 0.15182 0.00000 0.00000 19 2PY -0.00292 0.04291 0.00000 -0.00564 0.05996 20 2PZ -0.00524 0.07506 0.00000 0.05653 0.04036 21 5 H 1S 0.00014 -0.01062 0.00000 -0.01232 -0.00256 22 6 H 1S 0.00000 0.00041 0.00000 0.00081 0.00003 23 7 H 1S 0.00014 -0.00840 0.00000 -0.00025 -0.01610 24 8 H 1S 0.00001 -0.00140 0.00000 -0.00157 -0.00027 25 9 H 1S -0.00688 0.13834 0.00000 0.04804 0.21400 26 10 H 1S 0.00017 -0.00967 0.00000 -0.01258 -0.00292 6 7 8 9 10 6 2 C 1S 2.06978 7 2S -0.05272 0.80920 8 2PX 0.00000 0.00000 0.82534 9 2PY 0.00000 0.00000 0.00000 0.59728 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.60970 11 3 C 1S 0.00000 -0.00287 0.00000 -0.00267 -0.00556 12 2S -0.00290 0.03596 0.00000 0.03656 0.08322 13 2PX 0.00000 0.00000 0.15182 0.00000 0.00000 14 2PY -0.00292 0.04291 0.00000 -0.00564 0.05996 15 2PZ -0.00524 0.07506 0.00000 0.05653 0.04036 16 4 C 1S 0.00000 0.00002 0.00000 0.00005 0.00001 17 2S 0.00002 -0.00180 0.00000 -0.00436 -0.00150 18 2PX 0.00000 0.00000 -0.00132 0.00000 0.00000 19 2PY 0.00005 -0.00531 0.00000 -0.00651 -0.00120 20 2PZ 0.00001 -0.00043 0.00000 -0.00216 -0.00007 21 5 H 1S -0.00688 0.13834 0.00000 0.04804 0.21400 22 6 H 1S 0.00017 -0.00967 0.00000 -0.01258 -0.00292 23 7 H 1S 0.00001 -0.00140 0.00000 -0.00157 -0.00027 24 8 H 1S 0.00014 -0.00840 0.00000 -0.00025 -0.01610 25 9 H 1S 0.00014 -0.01062 0.00000 -0.01232 -0.00256 26 10 H 1S 0.00000 0.00041 0.00000 0.00081 0.00003 11 12 13 14 15 11 3 C 1S 2.07004 12 2S -0.05233 0.79756 13 2PX 0.00000 0.00000 0.85393 14 2PY 0.00000 0.00000 0.00000 0.61238 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.60840 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00038 0.00000 -0.00060 0.00000 18 2PX 0.00000 0.00000 -0.00092 0.00000 0.00000 19 2PY 0.00000 -0.00060 0.00000 -0.00074 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 21 5 H 1S 0.00019 -0.01150 0.00000 -0.00028 -0.01730 22 6 H 1S -0.00702 0.14197 0.00000 0.25677 0.00250 23 7 H 1S 0.00000 -0.00016 0.00000 0.00011 -0.00033 24 8 H 1S -0.00700 0.13963 0.00000 0.03765 0.22220 25 9 H 1S 0.00000 0.00038 0.00000 0.00040 0.00034 26 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 C 1S 2.07004 17 2S -0.05233 0.79756 18 2PX 0.00000 0.00000 0.85393 19 2PY 0.00000 0.00000 0.00000 0.61238 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.60840 21 5 H 1S 0.00000 0.00038 0.00000 0.00040 0.00034 22 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 23 7 H 1S -0.00700 0.13963 0.00000 0.03765 0.22220 24 8 H 1S 0.00000 -0.00016 0.00000 0.00011 -0.00033 25 9 H 1S 0.00019 -0.01150 0.00000 -0.00028 -0.01730 26 10 H 1S -0.00702 0.14197 0.00000 0.25677 0.00250 21 22 23 24 25 21 5 H 1S 0.60875 22 6 H 1S -0.00476 0.59755 23 7 H 1S 0.00002 -0.00001 0.59844 24 8 H 1S 0.00198 -0.02401 -0.00027 0.59844 25 9 H 1S -0.00360 -0.00003 0.00198 0.00002 0.60875 26 10 H 1S -0.00003 0.00000 -0.02401 -0.00001 -0.00476 26 26 10 H 1S 0.59755 Gross orbital populations: 1 1 1 C 1S 1.99279 2 2S 1.14674 3 2PX 0.99649 4 2PY 0.94279 5 2PZ 0.97594 6 2 C 1S 1.99279 7 2S 1.14674 8 2PX 0.99649 9 2PY 0.94279 10 2PZ 0.97594 11 3 C 1S 1.99286 12 2S 1.15978 13 2PX 1.00351 14 2PY 0.98705 15 2PZ 0.97971 16 4 C 1S 1.99286 17 2S 1.15978 18 2PX 1.00351 19 2PY 0.98705 20 2PZ 0.97971 21 5 H 1S 0.94271 22 6 H 1S 0.93922 23 7 H 1S 0.94041 24 8 H 1S 0.94041 25 9 H 1S 0.94271 26 10 H 1S 0.93922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.805855 0.402231 -0.024487 0.554595 -0.025366 0.001258 2 C 0.402231 4.805855 0.554595 -0.024487 0.393503 -0.025001 3 C -0.024487 0.554595 4.837650 -0.003388 -0.028905 0.394214 4 C 0.554595 -0.024487 -0.003388 4.837650 0.001121 0.000009 5 H -0.025366 0.393503 -0.028905 0.001121 0.608745 -0.004759 6 H 0.001258 -0.025001 0.394214 0.000009 -0.004759 0.597554 7 H -0.024611 -0.003227 -0.000377 0.392483 0.000015 -0.000013 8 H -0.003227 -0.024611 0.392483 -0.000377 0.001985 -0.024015 9 H 0.393503 -0.025366 0.001121 -0.028905 -0.003604 -0.000029 10 H -0.025001 0.001258 0.000009 0.394214 -0.000029 0.000000 7 8 9 10 1 C -0.024611 -0.003227 0.393503 -0.025001 2 C -0.003227 -0.024611 -0.025366 0.001258 3 C -0.000377 0.392483 0.001121 0.000009 4 C 0.392483 -0.000377 -0.028905 0.394214 5 H 0.000015 0.001985 -0.003604 -0.000029 6 H -0.000013 -0.024015 -0.000029 0.000000 7 H 0.598442 -0.000272 0.001985 -0.024015 8 H -0.000272 0.598442 0.000015 -0.000013 9 H 0.001985 0.000015 0.608745 -0.004759 10 H -0.024015 -0.000013 -0.004759 0.597554 Mulliken atomic charges: 1 1 C -0.054750 2 C -0.054750 3 C -0.122915 4 C -0.122915 5 H 0.057295 6 H 0.060781 7 H 0.059589 8 H 0.059589 9 H 0.057295 10 H 0.060781 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002545 2 C 0.002545 3 C -0.002545 4 C -0.002545 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 306.4900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0337 Tot= 0.0337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0832 YY= -22.5484 ZZ= -22.2451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7910 YY= 0.7438 ZZ= 1.0472 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1322 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0630 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3354 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.2129 YYYY= -256.3223 ZZZZ= -91.6988 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.0443 XXZZ= -20.5723 YYZZ= -61.6485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.041240613173D+02 E-N=-1.129280888204D+03 KE= 3.039732986351D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O 0.00000 15.63887 2 (A1)--O 0.00000 15.63979 3 (B2)--O 0.00000 15.62447 4 (A1)--O 0.00000 15.65523 5 (A1)--O 0.00000 1.40707 6 (B2)--O 0.00000 1.46507 7 (A1)--O 0.00000 1.25463 8 (B2)--O 0.00000 1.21065 9 (A1)--O 0.00000 0.88435 10 (A1)--O 0.00000 1.14750 11 (B2)--O 0.00000 1.06663 12 (B2)--O 0.00000 1.18822 13 (A1)--O 0.00000 1.20715 14 (B1)--O 0.00000 1.17479 15 (A2)--O 0.00000 1.36026 16 (B1)--V 0.00000 1.70990 17 (A2)--V 0.00000 2.00570 18 (B2)--V 0.00000 2.39676 19 (A1)--V 0.00000 1.98667 20 (A1)--V 0.00000 2.47494 21 (B2)--V 0.00000 2.81663 22 (B2)--V 0.00000 2.53976 23 (A1)--V 0.00000 3.26578 24 (A1)--V 0.00000 2.46719 25 (B2)--V 0.00000 2.87847 26 (B2)--V 0.00000 3.39280 Total kinetic energy from orbitals= 1.518493448161D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Dec 8 17:03:34 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Dec 8 17:03:34 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) TWLHES: FMTGEN WAS CALLED 29752 TIMES. Leave Link 702 at Mon Dec 8 17:03:34 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l703.exe) Compute integral second derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Mon Dec 8 17:03:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -30.9343 -3.3057 -0.0004 -0.0004 -0.0003 56.6625 Low frequencies --- 90.5226 325.6943 541.8467 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 4 5 A2 A1 B1 B2 A2 Frequencies --- 86.5942 325.6943 541.8455 629.7508 778.3224 Reduced masses --- 1.5199 2.6125 1.2274 2.1161 2.0040 Force constants --- 0.0067 0.1633 0.2123 0.4945 0.7153 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 -0.12821 0.00000 0.08855 0.00000 0.21025 2 1 6 0.00000 -0.00621 0.00000 0.11713 0.00000 3 1 6 0.00000 0.09565 0.00000 0.16742 0.00000 1 2 6 0.12821 0.00000 0.08855 0.00000 -0.21025 2 2 6 0.00000 0.00621 0.00000 0.11713 0.00000 3 2 6 0.00000 0.09565 0.00000 -0.16742 0.00000 1 3 6 -0.08281 0.00000 -0.04632 0.00000 0.03333 2 3 6 0.00000 0.24224 0.00000 -0.07538 0.00000 3 3 6 0.00000 -0.07159 0.00000 -0.05460 0.00000 1 4 6 0.08281 0.00000 -0.04632 0.00000 -0.03333 2 4 6 0.00000 -0.24224 0.00000 -0.07538 0.00000 3 4 6 0.00000 -0.07159 0.00000 0.05460 0.00000 1 5 1 0.48239 0.00000 -0.36568 0.00000 0.24683 2 5 1 0.00000 -0.11725 0.00000 0.02430 0.00000 3 5 1 0.00000 0.03562 0.00000 -0.21108 0.00000 1 6 1 0.12970 0.00000 -0.48506 0.00000 0.52019 2 6 1 0.00000 0.22077 0.00000 -0.04368 0.00000 3 6 1 0.00000 -0.35111 0.00000 0.35846 0.00000 1 7 1 0.47664 0.00000 0.34787 0.00000 0.35095 2 7 1 0.00000 -0.48901 0.00000 -0.47773 0.00000 3 7 1 0.00000 0.02905 0.00000 0.21404 0.00000 1 8 1 -0.47664 0.00000 0.34787 0.00000 -0.35095 2 8 1 0.00000 0.48901 0.00000 -0.47773 0.00000 3 8 1 0.00000 0.02905 0.00000 -0.21404 0.00000 1 9 1 -0.48239 0.00000 -0.36568 0.00000 -0.24683 2 9 1 0.00000 0.11725 0.00000 0.02430 0.00000 3 9 1 0.00000 0.03562 0.00000 0.21108 0.00000 1 10 1 -0.12970 0.00000 -0.48506 0.00000 -0.52019 2 10 1 0.00000 -0.22077 0.00000 -0.04368 0.00000 3 10 1 0.00000 -0.35111 0.00000 -0.35846 0.00000 6 7 8 9 10 A2 B1 A1 A2 B1 Frequencies --- 928.8338 936.9823 989.5338 1138.2231 1144.7690 Reduced masses --- 1.3219 1.3225 2.2246 1.0526 1.0731 Force constants --- 0.6719 0.6841 1.2834 0.8035 0.8286 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.02997 -0.03459 0.00000 0.04465 0.05445 2 1 6 0.00000 0.00000 0.16904 0.00000 0.00000 3 1 6 0.00000 0.00000 0.07153 0.00000 0.00000 1 2 6 -0.02997 -0.03459 0.00000 -0.04465 0.05445 2 2 6 0.00000 0.00000 -0.16904 0.00000 0.00000 3 2 6 0.00000 0.00000 0.07153 0.00000 0.00000 1 3 6 0.11570 0.11453 0.00000 -0.00662 0.00216 2 3 6 0.00000 0.00000 -0.14085 0.00000 0.00000 3 3 6 0.00000 0.00000 -0.04265 0.00000 0.00000 1 4 6 -0.11570 0.11453 0.00000 0.00662 0.00216 2 4 6 0.00000 0.00000 0.14085 0.00000 0.00000 3 4 6 0.00000 0.00000 -0.04265 0.00000 0.00000 1 5 1 0.05614 0.02768 0.00000 0.55623 -0.53803 2 5 1 0.00000 0.00000 -0.16777 0.00000 0.00000 3 5 1 0.00000 0.00000 0.08854 0.00000 0.00000 1 6 1 -0.54755 -0.54085 0.00000 -0.22195 0.24693 2 6 1 0.00000 0.00000 -0.18982 0.00000 0.00000 3 6 1 0.00000 0.00000 -0.54192 0.00000 0.00000 1 7 1 0.42750 -0.43863 0.00000 -0.37325 -0.38286 2 7 1 0.00000 0.00000 -0.25877 0.00000 0.00000 3 7 1 0.00000 0.00000 0.10951 0.00000 0.00000 1 8 1 -0.42750 -0.43863 0.00000 0.37325 -0.38286 2 8 1 0.00000 0.00000 0.25877 0.00000 0.00000 3 8 1 0.00000 0.00000 0.10951 0.00000 0.00000 1 9 1 -0.05614 0.02768 0.00000 -0.55623 -0.53803 2 9 1 0.00000 0.00000 0.16777 0.00000 0.00000 3 9 1 0.00000 0.00000 0.08854 0.00000 0.00000 1 10 1 0.54755 -0.54085 0.00000 0.22195 0.24693 2 10 1 0.00000 0.00000 0.18982 0.00000 0.00000 3 10 1 0.00000 0.00000 -0.54192 0.00000 0.00000 11 12 13 14 15 A1 B2 B2 A1 B2 Frequencies --- 1195.0170 1258.8180 1477.8982 1524.5806 1678.7199 Reduced masses --- 1.3627 1.5451 1.4573 1.3776 1.2184 Force constants --- 1.1466 1.4426 1.8754 1.8866 2.0230 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00000 0.00000 0.00000 0.00000 0.00000 2 1 6 -0.07778 -0.08262 0.01216 -0.00745 0.06541 3 1 6 -0.07009 -0.05606 0.09205 0.08956 -0.07030 1 2 6 0.00000 0.00000 0.00000 0.00000 0.00000 2 2 6 0.07778 -0.08262 0.01216 0.00745 0.06541 3 2 6 -0.07009 0.05606 -0.09205 0.08956 0.07030 1 3 6 0.00000 0.00000 0.00000 0.00000 0.00000 2 3 6 -0.02717 0.12029 0.00146 -0.00349 -0.00160 3 3 6 0.06666 -0.00085 0.10873 -0.09344 0.01888 1 4 6 0.00000 0.00000 0.00000 0.00000 0.00000 2 4 6 0.02717 0.12029 0.00146 0.00349 -0.00160 3 4 6 0.06666 0.00085 -0.10873 -0.09344 -0.01888 1 5 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 5 1 0.47572 -0.33878 -0.46814 0.48966 -0.34171 3 5 1 0.10641 -0.06441 -0.33208 0.33021 -0.11365 1 6 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 6 1 -0.05233 0.16718 0.00534 -0.01196 -0.05130 3 6 1 -0.28164 0.47848 0.02444 -0.06290 -0.45302 1 7 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 7 1 -0.34279 -0.27700 0.30067 0.28526 -0.36680 3 7 1 0.21600 0.15173 -0.24311 -0.22113 0.13542 1 8 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 8 1 0.34279 -0.27700 0.30067 -0.28526 -0.36680 3 8 1 0.21600 -0.15173 0.24311 -0.22113 -0.13542 1 9 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 9 1 -0.47572 -0.33878 -0.46814 -0.48966 -0.34171 3 9 1 0.10641 0.06441 0.33208 0.33021 0.11365 1 10 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 10 1 0.05233 0.16718 0.00534 0.01196 -0.05130 3 10 1 -0.28164 -0.47848 -0.02444 -0.06290 0.45302 16 17 18 19 20 A1 A1 B2 B2 A1 Frequencies --- 1706.6270 1861.2705 1889.9267 3660.1714 3664.0617 Reduced masses --- 1.5376 2.4332 2.4454 1.0615 1.0605 Force constants --- 2.6385 4.9664 5.1463 8.3790 8.3885 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00000 0.00000 0.00000 0.00000 0.00000 2 1 6 0.14580 0.15459 0.11428 0.00766 -0.00714 3 1 6 -0.04197 -0.09657 -0.14489 0.00483 -0.00437 1 2 6 0.00000 0.00000 0.00000 0.00000 0.00000 2 2 6 -0.14580 -0.15459 0.11428 0.00766 0.00714 3 2 6 -0.04197 -0.09657 0.14489 -0.00483 -0.00437 1 3 6 0.00000 0.00000 0.00000 0.00000 0.00000 2 3 6 0.02354 0.11701 -0.10947 -0.02952 -0.03030 3 3 6 -0.02287 0.13385 -0.13912 -0.03860 -0.03752 1 4 6 0.00000 0.00000 0.00000 0.00000 0.00000 2 4 6 -0.02354 -0.11701 -0.10947 -0.02952 0.03030 3 4 6 -0.02287 0.13385 0.13912 0.03860 -0.03752 1 5 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 5 1 0.26476 0.15275 -0.36282 -0.05087 -0.04547 3 5 1 0.15436 0.03696 -0.05428 0.10918 0.09976 1 6 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 6 1 0.08043 0.09107 -0.09037 0.49348 0.50158 3 6 1 0.51266 -0.39098 0.36577 -0.04598 -0.04671 1 7 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 7 1 -0.31882 0.49116 0.39589 -0.18235 0.18218 3 7 1 0.10507 -0.08982 -0.03665 -0.45184 0.44568 1 8 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 8 1 0.31882 -0.49116 0.39589 -0.18235 -0.18218 3 8 1 0.10507 -0.08982 0.03665 0.45184 0.44568 1 9 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 9 1 -0.26476 -0.15275 -0.36282 -0.05087 0.04547 3 9 1 0.15436 0.03696 0.05428 -0.10918 0.09976 1 10 1 0.00000 0.00000 0.00000 0.00000 0.00000 2 10 1 -0.08043 -0.09107 -0.09037 0.49348 -0.50158 3 10 1 0.51266 -0.39098 -0.36577 0.04598 -0.04671 21 22 23 24 B2 A1 B2 A1 Frequencies --- 3712.1889 3719.4801 3820.1617 3823.1027 Reduced masses --- 1.0947 1.0968 1.1196 1.1190 Force constants --- 8.8883 8.9403 9.6263 9.6363 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00000 0.00000 0.00000 0.00000 2 1 6 0.02241 0.02630 0.00055 0.00120 3 1 6 0.05744 0.05672 0.00173 0.00252 1 2 6 0.00000 0.00000 0.00000 0.00000 2 2 6 0.02241 -0.02630 0.00055 -0.00120 3 2 6 -0.05744 0.05672 -0.00173 0.00252 1 3 6 0.00000 0.00000 0.00000 0.00000 2 3 6 0.00458 -0.00426 0.05716 -0.05664 3 3 6 0.01141 -0.01102 -0.04256 0.04290 1 4 6 0.00000 0.00000 0.00000 0.00000 2 4 6 0.00458 0.00426 0.05716 0.05664 3 4 6 -0.01141 -0.01102 0.04256 0.04290 1 5 1 0.00000 0.00000 0.00000 0.00000 2 5 1 -0.29504 0.29776 -0.00964 0.01124 3 5 1 0.62803 -0.62828 0.02476 -0.03023 1 6 1 0.00000 0.00000 0.00000 0.00000 2 6 1 -0.06648 0.05586 -0.49400 0.48644 3 6 1 0.00553 -0.00469 0.04133 -0.04090 1 7 1 0.00000 0.00000 0.00000 0.00000 2 7 1 0.04007 0.03890 -0.18355 -0.18701 3 7 1 0.09230 0.08888 -0.46343 -0.46971 1 8 1 0.00000 0.00000 0.00000 0.00000 2 8 1 0.04007 -0.03890 -0.18355 0.18701 3 8 1 -0.09230 0.08888 0.46343 -0.46971 1 9 1 0.00000 0.00000 0.00000 0.00000 2 9 1 -0.29504 -0.29776 -0.00964 -0.01124 3 9 1 -0.62803 -0.62828 -0.02476 -0.03023 1 10 1 0.00000 0.00000 0.00000 0.00000 2 10 1 -0.06648 -0.05586 -0.49400 -0.48644 3 10 1 -0.00553 -0.00469 -0.04133 -0.04090 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 B1 Frequencies -- 86.5942 325.6943 541.8455 Red. masses -- 1.5199 2.6125 1.2274 Frc consts -- 0.0067 0.1633 0.2123 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 0.00 -0.01 0.10 0.09 0.00 0.00 2 6 0.13 0.00 0.00 0.00 0.01 0.10 0.09 0.00 0.00 3 6 -0.08 0.00 0.00 0.00 0.24 -0.07 -0.05 0.00 0.00 4 6 0.08 0.00 0.00 0.00 -0.24 -0.07 -0.05 0.00 0.00 5 1 0.48 0.00 0.00 0.00 -0.12 0.04 -0.37 0.00 0.00 6 1 0.13 0.00 0.00 0.00 0.22 -0.35 -0.49 0.00 0.00 7 1 0.48 0.00 0.00 0.00 -0.49 0.03 0.35 0.00 0.00 8 1 -0.48 0.00 0.00 0.00 0.49 0.03 0.35 0.00 0.00 9 1 -0.48 0.00 0.00 0.00 0.12 0.04 -0.37 0.00 0.00 10 1 -0.13 0.00 0.00 0.00 -0.22 -0.35 -0.49 0.00 0.00 4 5 6 B2 A2 A2 Frequencies -- 629.7508 778.3224 928.8338 Red. masses -- 2.1161 2.0040 1.3219 Frc consts -- 0.4945 0.7153 0.6719 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.17 0.21 0.00 0.00 0.03 0.00 0.00 2 6 0.00 0.12 -0.17 -0.21 0.00 0.00 -0.03 0.00 0.00 3 6 0.00 -0.08 -0.05 0.03 0.00 0.00 0.12 0.00 0.00 4 6 0.00 -0.08 0.05 -0.03 0.00 0.00 -0.12 0.00 0.00 5 1 0.00 0.02 -0.21 0.25 0.00 0.00 0.06 0.00 0.00 6 1 0.00 -0.04 0.36 0.52 0.00 0.00 -0.55 0.00 0.00 7 1 0.00 -0.48 0.21 0.35 0.00 0.00 0.43 0.00 0.00 8 1 0.00 -0.48 -0.21 -0.35 0.00 0.00 -0.43 0.00 0.00 9 1 0.00 0.02 0.21 -0.25 0.00 0.00 -0.06 0.00 0.00 10 1 0.00 -0.04 -0.36 -0.52 0.00 0.00 0.55 0.00 0.00 7 8 9 B1 A1 A2 Frequencies -- 936.9823 989.5338 1138.2231 Red. masses -- 1.3225 2.2246 1.0526 Frc consts -- 0.6841 1.2834 0.8035 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.17 0.07 0.04 0.00 0.00 2 6 -0.03 0.00 0.00 0.00 -0.17 0.07 -0.04 0.00 0.00 3 6 0.11 0.00 0.00 0.00 -0.14 -0.04 -0.01 0.00 0.00 4 6 0.11 0.00 0.00 0.00 0.14 -0.04 0.01 0.00 0.00 5 1 0.03 0.00 0.00 0.00 -0.17 0.09 0.56 0.00 0.00 6 1 -0.54 0.00 0.00 0.00 -0.19 -0.54 -0.22 0.00 0.00 7 1 -0.44 0.00 0.00 0.00 -0.26 0.11 -0.37 0.00 0.00 8 1 -0.44 0.00 0.00 0.00 0.26 0.11 0.37 0.00 0.00 9 1 0.03 0.00 0.00 0.00 0.17 0.09 -0.56 0.00 0.00 10 1 -0.54 0.00 0.00 0.00 0.19 -0.54 0.22 0.00 0.00 10 11 12 B1 A1 B2 Frequencies -- 1144.7690 1195.0170 1258.8180 Red. masses -- 1.0731 1.3627 1.5451 Frc consts -- 0.8286 1.1466 1.4426 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 -0.08 -0.07 0.00 -0.08 -0.06 2 6 0.05 0.00 0.00 0.00 0.08 -0.07 0.00 -0.08 0.06 3 6 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 0.12 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.07 0.00 0.12 0.00 5 1 -0.54 0.00 0.00 0.00 0.48 0.11 0.00 -0.34 -0.06 6 1 0.25 0.00 0.00 0.00 -0.05 -0.28 0.00 0.17 0.48 7 1 -0.38 0.00 0.00 0.00 -0.34 0.22 0.00 -0.28 0.15 8 1 -0.38 0.00 0.00 0.00 0.34 0.22 0.00 -0.28 -0.15 9 1 -0.54 0.00 0.00 0.00 -0.48 0.11 0.00 -0.34 0.06 10 1 0.25 0.00 0.00 0.00 0.05 -0.28 0.00 0.17 -0.48 13 14 15 B2 A1 B2 Frequencies -- 1477.8982 1524.5806 1678.7199 Red. masses -- 1.4573 1.3776 1.2184 Frc consts -- 1.8754 1.8866 2.0230 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.09 0.00 -0.01 0.09 0.00 0.07 -0.07 2 6 0.00 0.01 -0.09 0.00 0.01 0.09 0.00 0.07 0.07 3 6 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 0.02 4 6 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.02 5 1 0.00 -0.47 -0.33 0.00 0.49 0.33 0.00 -0.34 -0.11 6 1 0.00 0.01 0.02 0.00 -0.01 -0.06 0.00 -0.05 -0.45 7 1 0.00 0.30 -0.24 0.00 0.29 -0.22 0.00 -0.37 0.14 8 1 0.00 0.30 0.24 0.00 -0.29 -0.22 0.00 -0.37 -0.14 9 1 0.00 -0.47 0.33 0.00 -0.49 0.33 0.00 -0.34 0.11 10 1 0.00 0.01 -0.02 0.00 0.01 -0.06 0.00 -0.05 0.45 16 17 18 A1 A1 B2 Frequencies -- 1706.6270 1861.2705 1889.9267 Red. masses -- 1.5376 2.4332 2.4454 Frc consts -- 2.6385 4.9664 5.1463 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.04 0.00 0.15 -0.10 0.00 0.11 -0.14 2 6 0.00 -0.15 -0.04 0.00 -0.15 -0.10 0.00 0.11 0.14 3 6 0.00 0.02 -0.02 0.00 0.12 0.13 0.00 -0.11 -0.14 4 6 0.00 -0.02 -0.02 0.00 -0.12 0.13 0.00 -0.11 0.14 5 1 0.00 0.26 0.15 0.00 0.15 0.04 0.00 -0.36 -0.05 6 1 0.00 0.08 0.51 0.00 0.09 -0.39 0.00 -0.09 0.37 7 1 0.00 -0.32 0.11 0.00 0.49 -0.09 0.00 0.40 -0.04 8 1 0.00 0.32 0.11 0.00 -0.49 -0.09 0.00 0.40 0.04 9 1 0.00 -0.26 0.15 0.00 -0.15 0.04 0.00 -0.36 0.05 10 1 0.00 -0.08 0.51 0.00 -0.09 -0.39 0.00 -0.09 -0.37 19 20 21 B2 A1 B2 Frequencies -- 3660.1714 3664.0617 3712.1889 Red. masses -- 1.0615 1.0605 1.0947 Frc consts -- 8.3790 8.3885 8.8883 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.06 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.06 3 6 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 0.00 0.01 4 6 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 0.00 -0.01 5 1 0.00 -0.05 0.11 0.00 -0.05 0.10 0.00 -0.30 0.63 6 1 0.00 0.49 -0.05 0.00 0.50 -0.05 0.00 -0.07 0.01 7 1 0.00 -0.18 -0.45 0.00 0.18 0.45 0.00 0.04 0.09 8 1 0.00 -0.18 0.45 0.00 -0.18 0.45 0.00 0.04 -0.09 9 1 0.00 -0.05 -0.11 0.00 0.05 0.10 0.00 -0.30 -0.63 10 1 0.00 0.49 0.05 0.00 -0.50 -0.05 0.00 -0.07 -0.01 22 23 24 A1 B2 A1 Frequencies -- 3719.4801 3820.1617 3823.1027 Red. masses -- 1.0968 1.1196 1.1190 Frc consts -- 8.9403 9.6263 9.6363 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.06 -0.04 0.00 -0.06 0.04 4 6 0.00 0.00 -0.01 0.00 0.06 0.04 0.00 0.06 0.04 5 1 0.00 0.30 -0.63 0.00 -0.01 0.02 0.00 0.01 -0.03 6 1 0.00 0.06 0.00 0.00 -0.49 0.04 0.00 0.49 -0.04 7 1 0.00 0.04 0.09 0.00 -0.18 -0.46 0.00 -0.19 -0.47 8 1 0.00 -0.04 0.09 0.00 -0.18 0.46 0.00 0.19 -0.47 9 1 0.00 -0.30 -0.63 0.00 -0.01 -0.02 0.00 -0.01 -0.03 10 1 0.00 -0.06 0.00 0.00 -0.49 -0.04 0.00 -0.49 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 86.60255 319.55220 406.15475 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.00013 0.27105 0.21325 Rotational constants (GHZ): 20.83935 5.64772 4.44348 Zero-point vibrational energy 254162.0 (Joules/Mol) 60.74618 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 124.59 468.60 779.59 906.07 1119.83 (Kelvin) 1336.38 1348.11 1423.72 1637.65 1647.07 1719.36 1811.16 2126.36 2193.53 2415.30 2455.45 2677.95 2719.18 5266.16 5271.76 5341.01 5351.50 5496.35 5500.59 Zero-point correction= 0.096805 (Hartree/Particle) Thermal correction to Energy= 0.101434 Thermal correction to Enthalpy= 0.102378 Thermal correction to Gibbs Free Energy= 0.070446 Sum of electronic and zero-point Energies= -153.004692 Sum of electronic and thermal Energies= -153.000063 Sum of electronic and thermal Enthalpies= -152.999119 Sum of electronic and thermal Free Energies= -153.031051 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.651 14.794 67.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.557 Vibrational 61.873 8.832 6.766 Vibration 1 0.601 1.959 3.736 Vibration 2 0.710 1.624 1.281 Vibration 3 0.897 1.158 0.561 Q Log10(Q) Ln(Q) Total Bot 0.395425D-32 -32.402936 -74.610518 Total V=0 0.133129D+13 12.124274 27.917173 Vib (Bot) 0.133430D-43 -43.874746 -101.025337 Vib (Bot) 1 0.237573D+01 0.375798 0.865307 Vib (Bot) 2 0.575198D+00 -0.240183 -0.553041 Vib (Bot) 3 0.291888D+00 -0.534784 -1.231385 Vib (V=0) 0.449225D+01 0.652464 1.502354 Vib (V=0) 1 0.292778D+01 0.466538 1.074245 Vib (V=0) 2 0.126214D+01 0.101106 0.232806 Vib (V=0) 3 0.107896D+01 0.033007 0.076001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.189757D+05 4.278198 9.850916 cis butadiene high precision frequencies (CASSCF), sta te averaged orbitals, grou IR Spectrum 33 3333 11 11 11 1 111 88 7766 88 76 54 2 111 999 7 6 5 3 22 1166 96 07 27 5 943 932 7 3 4 2 8 30 9240 01 79 58 9 558 079 8 0 2 6 7 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000112422 -0.000002562 2 6 0.000000000 -0.000112422 -0.000002562 3 6 0.000000000 -0.000034094 0.000000119 4 6 0.000000000 0.000034094 0.000000119 5 1 0.000000000 -0.000021163 -0.000050017 6 1 0.000000000 0.000005025 -0.000013443 7 1 0.000000000 0.000021003 0.000065903 8 1 0.000000000 -0.000021003 0.000065903 9 1 0.000000000 0.000021163 -0.000050017 10 1 0.000000000 -0.000005025 -0.000013443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112422 RMS 0.000038077 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000112( 11) -0.000003( 21) 2 C 0.000000( 2) -0.000112( 12) -0.000003( 22) 3 C 0.000000( 3) -0.000034( 13) 0.000000( 23) 4 C 0.000000( 4) 0.000034( 14) 0.000000( 24) 5 H 0.000000( 5) -0.000021( 15) -0.000050( 25) 6 H 0.000000( 6) 0.000005( 16) -0.000013( 26) 7 H 0.000000( 7) 0.000021( 17) 0.000066( 27) 8 H 0.000000( 8) -0.000021( 18) 0.000066( 28) 9 H 0.000000( 9) 0.000021( 19) -0.000050( 29) 10 H 0.000000( 10) -0.000005( 20) -0.000013( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000112422 RMS 0.000038077 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.124032D+00 2 0.000000D+00 0.809425D+00 3 0.000000D+00 -0.640167D-01 0.100244D+01 4 -0.553327D-01 0.000000D+00 0.000000D+00 0.124032D+00 5 0.000000D+00 -0.309857D+00 -0.235309D-01 0.000000D+00 0.809425D+00 6 0.000000D+00 0.235309D-01 -0.143375D+00 0.000000D+00 0.640167D-01 7 0.336645D-02 0.000000D+00 0.000000D+00 -0.412344D-01 0.000000D+00 8 0.000000D+00 -0.385578D-01 -0.331088D-01 0.000000D+00 -0.304644D+00 9 0.000000D+00 -0.228300D-01 0.165155D-01 0.000000D+00 -0.198746D+00 10 -0.412344D-01 0.000000D+00 0.000000D+00 0.336645D-02 0.000000D+00 11 0.000000D+00 -0.304644D+00 0.220004D+00 0.000000D+00 -0.385578D-01 12 0.000000D+00 0.198746D+00 -0.470123D+00 0.000000D+00 0.228300D-01 13 0.148031D-02 0.000000D+00 0.000000D+00 -0.417245D-01 0.000000D+00 14 0.000000D+00 -0.125148D-01 0.359309D-01 0.000000D+00 -0.152041D+00 15 0.000000D+00 -0.775379D-02 0.651863D-02 0.000000D+00 0.150963D+00 16 0.130147D-01 0.000000D+00 0.000000D+00 0.377782D-02 0.000000D+00 17 0.000000D+00 0.396113D-03 -0.258506D-02 0.000000D+00 -0.117880D-01 18 0.000000D+00 -0.560749D-03 -0.497226D-02 0.000000D+00 -0.381535D-01 19 0.841920D-03 0.000000D+00 0.000000D+00 -0.822131D-02 0.000000D+00 20 0.000000D+00 0.183843D-01 0.272966D-01 0.000000D+00 0.119770D-02 21 0.000000D+00 -0.159481D-01 -0.179836D-01 0.000000D+00 -0.164206D-02 22 -0.822131D-02 0.000000D+00 0.000000D+00 0.841920D-03 0.000000D+00 23 0.000000D+00 0.119770D-02 0.199347D-02 0.000000D+00 0.183843D-01 24 0.000000D+00 0.164206D-02 0.126772D-02 0.000000D+00 0.159481D-01 25 -0.417245D-01 0.000000D+00 0.000000D+00 0.148031D-02 0.000000D+00 26 0.000000D+00 -0.152041D+00 -0.153696D+00 0.000000D+00 -0.125148D-01 27 0.000000D+00 -0.150963D+00 -0.398586D+00 0.000000D+00 0.775379D-02 28 0.377782D-02 0.000000D+00 0.000000D+00 0.130147D-01 0.000000D+00 29 0.000000D+00 -0.117880D-01 -0.828761D-02 0.000000D+00 0.396113D-03 30 0.000000D+00 0.381535D-01 0.830054D-02 0.000000D+00 0.560749D-03 6 7 8 9 10 6 0.100244D+01 7 0.000000D+00 0.100306D+00 8 -0.220004D+00 0.000000D+00 0.945469D+00 9 -0.470123D+00 0.000000D+00 0.627457D-01 0.990240D+00 10 0.000000D+00 0.265383D-03 0.000000D+00 0.000000D+00 0.100306D+00 11 0.331088D-01 0.000000D+00 0.577724D-02 0.700299D-02 0.000000D+00 12 0.165155D-01 0.000000D+00 -0.700299D-02 -0.621091D-02 0.000000D+00 13 0.000000D+00 0.288785D-02 0.000000D+00 0.000000D+00 0.130186D-02 14 0.153696D+00 0.000000D+00 0.155867D-01 -0.302045D-01 0.000000D+00 15 -0.398586D+00 0.000000D+00 0.174815D-01 -0.208709D-01 0.000000D+00 16 0.000000D+00 -0.316614D-01 0.000000D+00 0.000000D+00 -0.280454D-03 17 0.828761D-02 0.000000D+00 -0.476428D+00 0.380214D-01 0.000000D+00 18 0.830054D-02 0.000000D+00 0.412564D-01 -0.866520D-01 0.000000D+00 19 0.000000D+00 0.152437D-03 0.000000D+00 0.000000D+00 -0.351035D-01 20 -0.199347D-02 0.000000D+00 -0.878866D-03 0.977104D-03 0.000000D+00 21 0.126772D-02 0.000000D+00 -0.446093D-03 0.365148D-03 0.000000D+00 22 0.000000D+00 -0.351035D-01 0.000000D+00 0.000000D+00 0.152437D-03 23 -0.272966D-01 0.000000D+00 -0.141206D+00 0.140067D+00 0.000000D+00 24 -0.179836D-01 0.000000D+00 0.137884D+00 -0.422432D+00 0.000000D+00 25 0.000000D+00 0.130186D-02 0.000000D+00 0.000000D+00 0.288785D-02 26 -0.359309D-01 0.000000D+00 -0.565761D-02 0.305744D-02 0.000000D+00 27 0.651863D-02 0.000000D+00 0.154100D-02 -0.186080D-03 0.000000D+00 28 0.000000D+00 -0.280454D-03 0.000000D+00 0.000000D+00 -0.316614D-01 29 0.258506D-02 0.000000D+00 0.538304D-03 -0.913321D-04 0.000000D+00 30 -0.497226D-02 0.000000D+00 -0.346550D-03 -0.645280D-03 0.000000D+00 11 12 13 14 15 11 0.945469D+00 12 -0.627457D-01 0.990240D+00 13 0.000000D+00 0.000000D+00 0.303253D-01 14 -0.565761D-02 -0.305744D-02 0.000000D+00 0.153950D+00 15 -0.154100D-02 -0.186080D-03 0.000000D+00 -0.155658D+00 0.411235D+00 16 0.000000D+00 0.000000D+00 -0.101392D-01 0.000000D+00 0.000000D+00 17 0.538304D-03 0.913321D-04 0.000000D+00 0.185244D-02 0.423057D-03 18 0.346550D-03 -0.645280D-03 0.000000D+00 0.419542D-03 0.235999D-02 19 0.000000D+00 0.000000D+00 0.271327D-05 0.000000D+00 0.000000D+00 20 -0.141206D+00 -0.140067D+00 0.000000D+00 0.559648D-04 -0.116043D-03 21 -0.137884D+00 -0.422432D+00 0.000000D+00 -0.193032D-03 0.951947D-04 22 0.000000D+00 0.000000D+00 0.163353D-01 0.000000D+00 0.000000D+00 23 -0.878866D-03 -0.977104D-03 0.000000D+00 -0.355298D-02 -0.304849D-02 24 0.446093D-03 0.365148D-03 0.000000D+00 -0.301552D-02 -0.200919D-02 25 0.000000D+00 0.000000D+00 -0.578135D-03 0.000000D+00 0.000000D+00 26 0.155867D-01 0.302045D-01 0.000000D+00 0.274753D-02 -0.605425D-03 27 -0.174815D-01 -0.208709D-01 0.000000D+00 0.605425D-03 0.106817D-02 28 0.000000D+00 0.000000D+00 0.108489D-03 0.000000D+00 0.000000D+00 29 -0.476428D+00 -0.380214D-01 0.000000D+00 -0.425528D-03 -0.144594D-03 30 -0.412564D-01 -0.866520D-01 0.000000D+00 0.147626D-02 0.375221D-03 16 17 18 19 20 16 0.255085D-01 17 0.000000D+00 0.488820D+00 18 0.000000D+00 -0.363589D-01 0.756652D-01 19 0.256359D-03 0.000000D+00 0.000000D+00 0.255667D-01 20 0.000000D+00 0.164101D-03 -0.193110D-03 0.000000D+00 0.130991D+00 21 0.000000D+00 0.133821D-04 0.182997D-03 0.000000D+00 0.145407D+00 22 -0.816336D-04 0.000000D+00 0.000000D+00 0.251023D-03 0.000000D+00 23 0.000000D+00 -0.301831D-02 0.346747D-01 0.000000D+00 -0.213707D-02 24 0.000000D+00 -0.799213D-02 0.499521D-02 0.000000D+00 0.314726D-03 25 0.108489D-03 0.000000D+00 0.000000D+00 0.163353D-01 0.000000D+00 26 0.000000D+00 -0.425528D-03 -0.147626D-02 0.000000D+00 -0.355298D-02 27 0.000000D+00 0.144594D-03 0.375221D-03 0.000000D+00 0.304849D-02 28 -0.503156D-03 0.000000D+00 0.000000D+00 -0.816336D-04 0.000000D+00 29 0.000000D+00 -0.111544D-03 0.453090D-04 0.000000D+00 -0.301831D-02 30 0.000000D+00 -0.453090D-04 0.390357D-03 0.000000D+00 -0.346747D-01 21 22 23 24 25 21 0.434876D+00 22 0.000000D+00 0.255667D-01 23 -0.314726D-03 0.000000D+00 0.130991D+00 24 0.642544D-03 0.000000D+00 -0.145407D+00 0.434876D+00 25 0.000000D+00 0.271327D-05 0.000000D+00 0.000000D+00 0.303253D-01 26 0.301552D-02 0.000000D+00 0.559648D-04 0.193032D-03 0.000000D+00 27 -0.200919D-02 0.000000D+00 0.116043D-03 0.951947D-04 0.000000D+00 28 0.000000D+00 0.256359D-03 0.000000D+00 0.000000D+00 -0.101392D-01 29 0.799213D-02 0.000000D+00 0.164101D-03 -0.133821D-04 0.000000D+00 30 0.499521D-02 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-0.301552D-02 29 -0.150963D+00 0.775379D-02 0.154100D-02 -0.174815D-01 0.605425D-03 30 0.381535D-01 0.560749D-03 -0.346550D-03 -0.412564D-01 0.147626D-02 16 17 18 19 20 16 0.488820D+00 17 0.164101D-03 0.130991D+00 18 -0.301831D-02 -0.213707D-02 0.130991D+00 19 -0.425528D-03 -0.355298D-02 0.559648D-04 0.153950D+00 20 -0.111544D-03 -0.301831D-02 0.164101D-03 0.185244D-02 0.488820D+00 21 -0.258506D-02 0.272966D-01 0.199347D-02 -0.153696D+00 -0.828761D-02 22 0.828761D-02 -0.199347D-02 -0.272966D-01 -0.359309D-01 0.258506D-02 23 0.380214D-01 0.977104D-03 0.140067D+00 0.305744D-02 -0.913321D-04 24 0.913321D-04 -0.140067D+00 -0.977104D-03 0.302045D-01 -0.380214D-01 25 0.423057D-03 -0.116043D-03 -0.304849D-02 -0.605425D-03 -0.144594D-03 26 -0.363589D-01 -0.193110D-03 0.346747D-01 -0.147626D-02 0.453090D-04 27 0.133821D-04 0.145407D+00 -0.314726D-03 0.301552D-02 0.799213D-02 28 -0.799213D-02 0.314726D-03 -0.145407D+00 0.193032D-03 -0.133821D-04 29 0.144594D-03 0.304849D-02 0.116043D-03 0.155658D+00 -0.423057D-03 30 -0.453090D-04 -0.346747D-01 0.193110D-03 -0.419542D-03 0.363589D-01 21 22 23 24 25 21 0.100244D+01 22 -0.143375D+00 0.100244D+01 23 0.165155D-01 -0.470123D+00 0.990240D+00 24 -0.470123D+00 0.165155D-01 -0.621091D-02 0.990240D+00 25 0.651863D-02 -0.398586D+00 -0.208709D-01 -0.186080D-03 0.411235D+00 26 -0.497226D-02 0.830054D-02 -0.866520D-01 -0.645280D-03 0.235999D-02 27 -0.179836D-01 0.126772D-02 0.365148D-03 -0.422432D+00 0.951947D-04 28 0.126772D-02 -0.179836D-01 -0.422432D+00 0.365148D-03 -0.200919D-02 29 -0.398586D+00 0.651863D-02 -0.186080D-03 -0.208709D-01 0.106817D-02 30 0.830054D-02 -0.497226D-02 -0.645280D-03 -0.866520D-01 0.375221D-03 26 27 28 29 30 26 0.756652D-01 27 0.182997D-03 0.434876D+00 28 0.499521D-02 0.642544D-03 0.434876D+00 29 0.375221D-03 -0.200919D-02 0.951947D-04 0.411235D+00 30 0.390357D-03 0.499521D-02 0.182997D-03 0.235999D-02 0.756652D-01 Leave Link 716 at Mon Dec 8 17:03:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00047 0.00994 0.01763 0.03329 0.04322 Eigenvalues --- 0.06838 0.07241 0.08935 0.08992 0.09491 Eigenvalues --- 0.12856 0.14524 0.19319 0.21052 0.21598 Eigenvalues --- 0.30998 0.51353 0.67175 0.95861 1.12471 Eigenvalues --- 1.25967 1.36724 1.67596 1.78521 Angle between quadratic step and forces= 65.42 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000022 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 1.40996 0.00011 0.00000 0.00018 0.00018 1.41014 Z1 1.09215 0.00000 0.00000 -0.00021 -0.00023 1.09192 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -1.40996 -0.00011 0.00000 -0.00018 -0.00018 -1.41014 Z2 1.09215 0.00000 0.00000 -0.00021 -0.00023 1.09192 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.90632 -0.00003 0.00000 -0.00059 -0.00059 -2.90691 Z3 -0.97099 0.00000 0.00000 0.00013 0.00011 -0.97088 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 2.90632 0.00003 0.00000 0.00059 0.00059 2.90691 Z4 -0.97099 0.00000 0.00000 0.00013 0.00011 -0.97088 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.28290 -0.00002 0.00000 -0.00029 -0.00029 -2.28319 Z5 2.94488 -0.00005 0.00000 -0.00033 -0.00035 2.94453 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -4.94158 0.00001 0.00000 -0.00055 -0.00055 -4.94213 Z6 -0.80098 -0.00001 0.00000 0.00037 0.00035 -0.80064 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.15891 0.00002 0.00000 0.00090 0.00090 2.15981 Z7 -2.87086 0.00007 0.00000 0.00014 0.00012 -2.87073 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.15891 -0.00002 0.00000 -0.00090 -0.00090 -2.15981 Z8 -2.87086 0.00007 0.00000 0.00014 0.00012 -2.87073 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 2.28290 0.00002 0.00000 0.00029 0.00029 2.28319 Z9 2.94488 -0.00005 0.00000 -0.00033 -0.00035 2.94453 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 4.94158 -0.00001 0.00000 0.00055 0.00055 4.94213 Z10 -0.80098 -0.00001 0.00000 0.00037 0.00035 -0.80064 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-8.472667D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 17:03:35 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) Test job not archived. 1\1\GINC-CX1-1-4-4\Freq\CASSCF\STO-3G\C4H6\CALLAN\08-Dec-2008\0\\#p CA S(4,4,nroot=2) STO-3G pop=full freq=hpmodes IOP(5/17=41000200,10/10=70 0007) IOP(5/97=100,10/97=100)\\cis butadiene high precision frequencie s (CASSCF), state averaged orbitals, grou\\0,1\C,0.,0.746119,0.577942\ C,0.,-0.746119,0.577942\C,0.,-1.537957,-0.513826\C,0.,1.537957,-0.5138 26\H,0.,-1.208057,1.558365\H,0.,-2.614971,-0.423862\H,0.,1.142447,-1.5 19192\H,0.,-1.142447,-1.519192\H,0.,1.208057,1.558365\H,0.,2.614971,-0 .423862\\Version=AM64L-G03RevD.02\State=1-A1\HF=-153.1014972\RMSD=0.00 0e+00\RMSF=3.808e-05\ZeroPoint=0.0968052\Thermal=0.1014341\DipoleDeriv =0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 8 17:03:35 2008.