Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/butadiene/butadiene-s0sahpf1.com Output=/home/callan/butadiene/butadiene-s0sahpf1.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2166636.cx1/Gau-21420.inp -scrdir=/tmp/pbs.2166636.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 21421. 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 20-Nov-2008 ****************************************** %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %chk=/work/callan/butadiene/butadiene-s0sahpf1.chk ---------------------------------------------------------------------- #P CAS(4,4,nroot=2)/sto-3g nosymm freq=hpmodes guess=(read) IOP(5/17=4 1000200,10/10=700007) IOP(5/97=100,10/97=100) ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/15=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=41000200,28=2,38=6,97=100/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=700007,28=2,31=1,97=100/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=11,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Nov 20 17:14:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ---------------------------------------------------------------------- butadiene high precision freqs. Start with opt(symmetrised), SAOs, STO 3G. ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.62022 -0.40979 0. C -0.62022 0.40979 0. C -1.8635 -0.1127 0. C 1.8635 0.1127 0. H -0.48669 1.48517 0. H -2.74393 0.51408 0. H 2.03119 1.18071 0. H -2.03119 -1.18071 0. H 0.48669 -1.48517 0. H 2.74393 -0.51408 0. 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 Thu Nov 20 17:14:49 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 Thu Nov 20 17:14:49 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 0.620216 -0.409793 0.000000 2 6 0 -0.620216 0.409793 0.000000 3 6 0 -1.863504 -0.112703 0.000000 4 6 0 1.863504 0.112703 0.000000 5 1 0 -0.486692 1.485173 0.000000 6 1 0 -2.743933 0.514083 0.000000 7 1 0 2.031186 1.180714 0.000000 8 1 0 -2.031186 -1.180714 0.000000 9 1 0 0.486692 -1.485173 0.000000 10 1 0 2.743933 -0.514083 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486739 0.000000 3 C 2.501425 1.348617 0.000000 4 C 1.348617 2.501425 3.733818 0.000000 5 H 2.194571 1.083638 2.109222 2.721598 0.000000 6 H 3.488703 2.126276 1.080748 4.624887 2.457265 7 H 2.126158 2.761205 4.103844 1.081094 2.536219 8 H 2.761205 2.126158 1.081094 4.103844 3.080976 9 H 1.083638 2.194571 2.721598 2.109222 3.125769 10 H 2.126276 3.488703 4.624887 1.080748 3.799206 6 7 8 9 10 6 H 0.000000 7 H 4.821427 0.000000 8 H 1.838571 4.698852 0.000000 9 H 3.799206 3.080976 2.536219 0.000000 10 H 5.583350 1.838571 4.821427 2.457265 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2H[SGH(C4H6)] Deg. of freedom 9 Full point group C2H Rotational constants (GHZ): 41.6937591 4.3362373 3.9277438 Leave Link 202 at Thu Nov 20 17:14:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9013845215 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 20 17:14:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.918D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Nov 20 17:14:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 20 17:14:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/butadiene/butadiene-s0sahpf1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 20 17:14:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Nov 20 17:14:51 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 0.000000 UV 0.000000 TOTAL -153.104147 ITN= 1 MaxIt= 64 E= -153.1041466762 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1041466770 DE=-8.14D-10 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 -152.8267546601 ( 3) 0.5558998 ( 4)-0.5031967 ( 5)-0.4370801 ( 9)-0.2542510 ( 11)-0.2347318 ( 12) 0.1846492 ( 16) 0.1731239 ( 10) 0.1653271 ( 18)-0.1239858 ( 17)-0.1159311 ( 1)-0.0774773 ( 20)-0.0277721 ( 14) 0.0000000 ( 15) 0.0000000 ( 7) 0.0000000 ( 19) 0.0000000 ( 13) 0.0000000 ( 6) 0.0000000 ( 8) 0.0000000 ( 2) 0.0000000 ( ( 2) EIGENVALUE -153.1041466773 ( 1) 0.9083882 ( 10) 0.2427079 ( 3)-0.2098981 ( 4)-0.1647363 ( 5)-0.1267256 ( 16)-0.0962801 ( 9)-0.0771013 ( 11)-0.0746258 ( 12)-0.0695692 ( 20) 0.0528659 ( 18)-0.0146633 ( 17)-0.0060028 ( 2) 0.0000000 ( 19) 0.0000000 ( 8) 0.0000000 ( 15) 0.0000000 ( 7) 0.0000000 ( 6) 0.0000000 ( 13) 0.0000000 ( 14) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187281D+01 2 -0.128781D-13 0.181489D+01 3 0.450245D+00 0.743274D-13 0.196765D+00 4 -0.523378D-13 -0.376345D+00 -0.123442D-13 0.115540D+00 Density Matrix for State 1 1 2 3 4 1 0.145234D+01 2 -0.184864D-13 0.973558D+00 3 -0.450245D+00 -0.503889D-14 0.110577D+01 4 0.657601D-13 0.376345D+00 0.800979D-14 0.468337D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166257D+01 2 -0.156822D-13 0.139422D+01 3 0.338799D-09 0.346443D-13 0.651266D+00 4 0.671112D-14 0.304883D-09 -0.216718D-14 0.291938D+00 MCSCF converged. Leave Link 510 at Thu Nov 20 17:14:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Nov 20 17:14:53 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Nov 20 17:14:53 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= 0.2773920 Derivative Coupling -0.1135334872 0.0304327420 0.0000000000 0.1135334872 -0.0304327420 0.0000000000 -0.0404650051 -0.0171594046 0.0000000000 0.0404650051 0.0171594046 0.0000000000 -0.0001132863 0.0002157365 0.0000000000 -0.0001270550 -0.0002398938 0.0000000000 -0.0000444375 -0.0002978686 0.0000000000 0.0000444375 0.0002978686 0.0000000000 0.0001132863 -0.0002157365 0.0000000000 0.0001270550 0.0002398938 0.0000000000 Unscaled Gradient Difference -0.2720570895 -0.0457101393 0.0000000000 0.2720570895 0.0457101393 0.0000000000 -0.2110057523 -0.0879027552 0.0000000000 0.2110057523 0.0879027552 0.0000000000 -0.0002669540 -0.0018881968 0.0000000000 0.0021047796 -0.0021201099 0.0000000000 -0.0002741080 -0.0032313132 0.0000000000 0.0002741080 0.0032313132 0.0000000000 0.0002669540 0.0018881968 0.0000000000 -0.0021047796 0.0021201099 0.0000000000 Gradient of iOther State 0.2720961693 0.0455963419 0.0000000000 -0.2720961693 -0.0455963419 0.0000000000 0.2109706012 0.0879342911 0.0000000000 -0.2109706012 -0.0879342911 0.0000000000 0.0002037836 0.0017533800 0.0000000000 -0.0021125205 0.0021028747 0.0000000000 0.0002272523 0.0031580878 0.0000000000 -0.0002272523 -0.0031580878 0.0000000000 -0.0002037836 -0.0017533800 0.0000000000 0.0021125205 -0.0021028747 0.0000000000 Gradient of iVec State. 0.0000390798 -0.0001137974 0.0000000000 -0.0000390798 0.0001137974 0.0000000000 -0.0000351511 0.0000315359 0.0000000000 0.0000351511 -0.0000315359 0.0000000000 -0.0000631703 -0.0001348168 0.0000000000 -0.0000077409 -0.0000172352 0.0000000000 -0.0000468556 -0.0000732254 0.0000000000 0.0000468556 0.0000732254 0.0000000000 0.0000631703 0.0001348168 0.0000000000 0.0000077409 0.0000172352 0.0000000000 The angle between DerCp and UGrDif has cos= 0.879 and it is: 0.496 rad or : 28.42 degrees. The length**2 of DerCp is:0.0315 and GrDif is:0.2568 But the length of DerCp is:0.1775 and GrDif is:0.5067 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1775) and UGrDif(L=0.5067) is 28.42 degs Angle of Force (L=0.0003) and UGrDif(L=0.5067) is 90.18 degs Angle of Force (L=0.0003) and DerCp (L=0.1775) is 104.97 degs Angle of UGrDif(L=0.5067) and DerCp (L=0.1775) is 28.42 degs Angle of UGrDif(L=0.5067) and Force (L=0.0003) is 90.00 degs Angle of Dercpl(L=0.1775) and Force (L=0.0003) is 90.00 degs Projected Gradient of iVec State. -0.0000192492 -0.0000273329 0.0000000000 0.0000192492 0.0000273329 0.0000000000 0.0000121457 0.0000506519 0.0000000000 -0.0000121457 -0.0000506519 0.0000000000 -0.0000632312 -0.0001332700 0.0000000000 -0.0000092445 -0.0000164358 0.0000000000 -0.0000467784 -0.0000718754 0.0000000000 0.0000467784 0.0000718754 0.0000000000 0.0000632312 0.0001332700 0.0000000000 0.0000092445 0.0000164358 0.0000000000 Projected Ivec Gradient: RMS= 0.00005 MAX= 0.00013 Leave Link 1003 at Thu Nov 20 17:14:54 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804042 0.406445 -0.027041 0.555508 -0.024740 0.001316 2 C 0.406445 4.804042 0.555508 -0.027041 0.391505 -0.024750 3 C -0.027041 0.555508 4.838180 0.000703 -0.027815 0.393952 4 C 0.555508 -0.027041 0.000703 4.838180 -0.002827 -0.000018 5 H -0.024740 0.391505 -0.027815 -0.002827 0.607380 -0.004380 6 H 0.001316 -0.024750 0.393952 -0.000018 -0.004380 0.597439 7 H -0.025266 -0.003889 0.000026 0.392521 0.000641 -0.000001 8 H -0.003889 -0.025266 0.392521 0.000026 0.001955 -0.023818 9 H 0.391505 -0.024740 -0.002827 -0.027815 0.001451 0.000001 10 H -0.024750 0.001316 -0.000018 0.393952 0.000001 0.000000 7 8 9 10 1 C -0.025266 -0.003889 0.391505 -0.024750 2 C -0.003889 -0.025266 -0.024740 0.001316 3 C 0.000026 0.392521 -0.002827 -0.000018 4 C 0.392521 0.000026 -0.027815 0.393952 5 H 0.000641 0.001955 0.001451 0.000001 6 H -0.000001 -0.023818 0.000001 0.000000 7 H 0.598603 0.000001 0.001955 -0.023818 8 H 0.000001 0.598603 0.000641 -0.000001 9 H 0.001955 0.000641 0.607380 -0.004380 10 H -0.023818 -0.000001 -0.004380 0.597439 Mulliken atomic charges: 1 1 C -0.053130 2 C -0.053130 3 C -0.123188 4 C -0.123188 5 H 0.056830 6 H 0.060259 7 H 0.059229 8 H 0.059229 9 H 0.056830 10 H 0.060259 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003701 2 C 0.003701 3 C -0.003701 4 C -0.003701 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 337.6003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6162 YY= -22.2795 ZZ= -25.0900 XY= 0.0643 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7124 YY= 1.0491 ZZ= -1.7615 XY= 0.0643 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.0563 YYYY= -59.0829 ZZZZ= -20.2255 XXXY= -5.0167 XXXZ= 0.0000 YYYX= 1.8568 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.2564 XXZZ= -65.2207 YYZZ= -14.7754 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0977 N-N= 1.029013845215D+02 E-N=-1.124365778467D+03 KE= 3.039801960194D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 20 17:14:55 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 Thu Nov 20 17:14:55 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) TWLHES: FMTGEN WAS CALLED 57505 TIMES. Leave Link 702 at Thu Nov 20 17:14:55 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 Thu Nov 20 17:14:55 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 --- -41.3361 -11.3383 -0.0007 -0.0004 -0.0003 38.5218 Low frequencies --- 160.3880 323.7286 551.3876 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 AU BU AG AU BG Frequencies --- 160.3880 323.7286 551.3876 572.3391 786.4581 Reduced masses --- 2.6605 2.1821 2.7547 1.1163 2.0720 Force constants --- 0.0403 0.1347 0.4934 0.2154 0.7551 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00000 -0.06288 -0.12247 0.00000 0.00000 2 1 6 0.00000 0.16740 -0.12549 0.00000 0.00000 3 1 6 0.20446 0.00000 0.00000 -0.06446 0.21615 1 2 6 0.00000 -0.06288 0.12247 0.00000 0.00000 2 2 6 0.00000 0.16740 0.12549 0.00000 0.00000 3 2 6 0.20446 0.00000 0.00000 -0.06446 -0.21615 1 3 6 0.00000 0.05993 0.22044 0.00000 0.00000 2 3 6 0.00000 -0.13359 -0.01086 0.00000 0.00000 3 3 6 -0.18269 0.00000 0.00000 0.02790 0.04107 1 4 6 0.00000 0.05993 -0.22044 0.00000 0.00000 2 4 6 0.00000 -0.13359 0.01086 0.00000 0.00000 3 4 6 -0.18269 0.00000 0.00000 0.02790 -0.04107 1 5 1 0.00000 -0.21941 0.24691 0.00000 0.00000 2 5 1 0.00000 0.18641 0.10521 0.00000 0.00000 3 5 1 0.41661 0.00000 0.00000 0.36297 0.28085 1 6 1 0.00000 -0.13155 0.05384 0.00000 0.00000 2 6 1 0.00000 -0.40367 -0.25296 0.00000 0.00000 3 6 1 -0.23096 0.00000 0.00000 0.46087 0.47952 1 7 1 0.00000 0.38614 -0.52760 0.00000 0.00000 2 7 1 0.00000 -0.18529 0.05713 0.00000 0.00000 3 7 1 -0.44488 0.00000 0.00000 -0.38849 0.37786 1 8 1 0.00000 0.38614 0.52760 0.00000 0.00000 2 8 1 0.00000 -0.18529 -0.05713 0.00000 0.00000 3 8 1 -0.44488 0.00000 0.00000 -0.38849 -0.37786 1 9 1 0.00000 -0.21941 -0.24691 0.00000 0.00000 2 9 1 0.00000 0.18641 -0.10521 0.00000 0.00000 3 9 1 0.41661 0.00000 0.00000 0.36297 -0.28085 1 10 1 0.00000 -0.13155 -0.05384 0.00000 0.00000 2 10 1 0.00000 -0.40367 0.25296 0.00000 0.00000 3 10 1 -0.23096 0.00000 0.00000 0.46087 -0.47952 6 7 8 9 10 AU BG AG BG BU Frequencies --- 929.4115 932.3763 999.5258 1123.5502 1140.6895 Reduced masses --- 1.3228 1.2968 1.8809 1.0508 1.1887 Force constants --- 0.6732 0.6642 1.1071 0.7816 0.9113 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00000 0.00000 -0.08689 0.00000 0.00637 2 1 6 0.00000 0.00000 0.12355 0.00000 -0.03683 3 1 6 -0.03487 0.01989 0.00000 -0.04406 0.00000 1 2 6 0.00000 0.00000 0.08689 0.00000 0.00637 2 2 6 0.00000 0.00000 -0.12355 0.00000 -0.03683 3 2 6 -0.03487 -0.01989 0.00000 0.04406 0.00000 1 3 6 0.00000 0.00000 0.12202 0.00000 -0.04517 2 3 6 0.00000 0.00000 -0.04482 0.00000 0.06922 3 3 6 0.11451 0.11291 0.00000 0.00395 0.00000 1 4 6 0.00000 0.00000 -0.12202 0.00000 -0.04517 2 4 6 0.00000 0.00000 0.04482 0.00000 0.06922 3 4 6 0.11451 -0.11291 0.00000 -0.00395 0.00000 1 5 1 0.00000 0.00000 -0.01401 0.00000 0.37123 2 5 1 0.00000 0.00000 -0.12298 0.00000 -0.08263 3 5 1 0.03151 0.04001 0.00000 -0.53596 0.00000 1 6 1 0.00000 0.00000 0.43205 0.00000 -0.30994 2 6 1 0.00000 0.00000 0.38052 0.00000 -0.30071 3 6 1 -0.53794 -0.56569 0.00000 0.23603 0.00000 1 7 1 0.00000 0.00000 0.33538 0.00000 0.40079 2 7 1 0.00000 0.00000 -0.03201 0.00000 -0.00237 3 7 1 -0.44193 0.40651 0.00000 0.39380 0.00000 1 8 1 0.00000 0.00000 -0.33538 0.00000 0.40079 2 8 1 0.00000 0.00000 0.03201 0.00000 -0.00237 3 8 1 -0.44193 -0.40651 0.00000 -0.39380 0.00000 1 9 1 0.00000 0.00000 0.01401 0.00000 0.37123 2 9 1 0.00000 0.00000 0.12298 0.00000 -0.08263 3 9 1 0.03151 -0.04001 0.00000 0.53596 0.00000 1 10 1 0.00000 0.00000 -0.43205 0.00000 -0.30994 2 10 1 0.00000 0.00000 -0.38052 0.00000 -0.30071 3 10 1 -0.53794 0.56569 0.00000 -0.23603 0.00000 11 12 13 14 15 AU AG AG BU BU Frequencies --- 1164.7335 1377.4164 1486.3363 1493.4363 1617.0264 Reduced masses --- 1.0745 1.8432 1.4863 1.3849 1.5116 Force constants --- 0.8588 2.0604 1.9346 1.8198 2.3288 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00000 -0.07214 -0.04532 0.02410 0.13993 2 1 6 0.00000 0.16780 -0.08932 0.08554 0.01166 3 1 6 0.05496 0.00000 0.00000 0.00000 0.00000 1 2 6 0.00000 0.07214 0.04532 0.02410 0.13993 2 2 6 0.00000 -0.16780 0.08932 0.08554 0.01166 3 2 6 0.05496 0.00000 0.00000 0.00000 0.00000 1 3 6 0.00000 -0.04639 -0.05278 -0.04646 -0.05583 2 3 6 0.00000 0.04985 -0.09458 -0.08423 0.00919 3 3 6 0.00324 0.00000 0.00000 0.00000 0.00000 1 4 6 0.00000 0.04639 0.05278 -0.04646 -0.05583 2 4 6 0.00000 -0.04985 0.09458 -0.08423 0.00919 3 4 6 0.00324 0.00000 0.00000 0.00000 0.00000 1 5 1 0.00000 0.50862 0.54656 0.60195 -0.31113 2 5 1 0.00000 -0.23638 0.03945 0.02788 0.07919 3 5 1 -0.56166 0.00000 0.00000 0.00000 0.00000 1 6 1 0.00000 -0.21328 -0.01481 0.00641 -0.34536 2 6 1 0.00000 -0.18205 -0.02312 0.00670 -0.36647 3 6 1 0.22837 0.00000 0.00000 0.00000 0.00000 1 7 1 0.00000 -0.26230 0.41771 -0.34223 -0.34483 2 7 1 0.00000 0.00131 0.05220 -0.05013 0.03905 3 7 1 -0.35965 0.00000 0.00000 0.00000 0.00000 1 8 1 0.00000 0.26230 -0.41771 -0.34223 -0.34483 2 8 1 0.00000 -0.00131 -0.05220 -0.05013 0.03905 3 8 1 -0.35965 0.00000 0.00000 0.00000 0.00000 1 9 1 0.00000 -0.50862 -0.54656 0.60195 -0.31113 2 9 1 0.00000 0.23638 -0.03945 0.02788 0.07919 3 9 1 -0.56166 0.00000 0.00000 0.00000 0.00000 1 10 1 0.00000 0.21328 0.01481 0.00641 -0.34536 2 10 1 0.00000 0.18205 0.02312 0.00670 -0.36647 3 10 1 0.22837 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 AG BU AG BU AG Frequencies --- 1722.0897 1847.0870 1894.8867 3657.5718 3658.1280 Reduced masses --- 1.2691 2.0669 2.9848 1.0614 1.0607 Force constants --- 2.2174 4.1547 6.3144 8.3660 8.3628 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.09990 0.12704 0.23661 -0.00410 0.00386 2 1 6 -0.01484 0.03005 0.03429 0.00723 -0.00657 3 1 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 6 -0.09990 0.12704 -0.23661 -0.00410 -0.00386 2 2 6 0.01484 0.03005 -0.03429 0.00723 0.00657 3 2 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 3 6 -0.02673 -0.16699 0.17063 0.04458 0.04440 2 3 6 -0.03110 -0.05697 0.06042 0.01952 0.01935 3 3 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 4 6 0.02673 -0.16699 -0.17063 0.04458 -0.04440 2 4 6 0.03110 -0.05697 -0.06042 0.01952 -0.01935 3 4 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 5 1 0.28779 -0.12490 0.35779 -0.01407 -0.01342 2 5 1 -0.03124 0.07888 -0.12467 -0.11041 -0.09720 3 5 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 6 1 0.29175 0.14488 -0.07489 -0.39341 -0.39533 2 6 1 0.40358 0.41424 -0.32605 0.28533 0.28672 3 6 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 7 1 -0.38497 0.45566 0.35627 -0.07443 0.07410 2 7 1 0.09012 -0.17260 -0.16635 -0.49340 0.49395 3 7 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 8 1 0.38497 0.45566 -0.35627 -0.07443 -0.07410 2 8 1 -0.09012 -0.17260 0.16635 -0.49340 -0.49395 3 8 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 9 1 -0.28779 -0.12490 -0.35779 -0.01407 0.01342 2 9 1 0.03124 0.07888 0.12467 -0.11041 0.09720 3 9 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 10 1 -0.29175 0.14488 0.07489 -0.39341 0.39533 2 10 1 -0.40358 0.41424 0.32605 0.28533 -0.28672 3 10 1 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 AG BU BU AG Frequencies --- 3716.0436 3719.5249 3819.4728 3819.5199 Reduced masses --- 1.0986 1.0937 1.1195 1.1198 Force constants --- 8.9385 8.9149 9.6222 9.6253 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00824 -0.01148 0.00096 -0.00033 2 1 6 0.06276 -0.06022 0.00271 -0.00265 3 1 6 0.00000 0.00000 0.00000 0.00000 1 2 6 -0.00824 -0.01148 0.00096 0.00033 2 2 6 -0.06276 -0.06022 0.00271 0.00265 3 2 6 0.00000 0.00000 0.00000 0.00000 1 3 6 0.00823 0.00913 -0.02881 -0.02863 2 3 6 0.00746 0.00800 0.06512 0.06533 3 3 6 0.00000 0.00000 0.00000 0.00000 1 4 6 -0.00823 0.00913 -0.02881 0.02863 2 4 6 -0.00746 0.00800 0.06512 -0.06533 3 4 6 0.00000 0.00000 0.00000 0.00000 1 5 1 0.08798 0.08216 -0.00566 -0.00667 2 5 1 0.69139 0.69036 -0.03282 -0.03125 3 5 1 0.00000 0.00000 0.00000 0.00000 1 6 1 -0.03718 -0.04229 0.41296 0.41173 2 6 1 0.02514 0.03071 -0.29437 -0.29365 3 6 1 0.00000 0.00000 0.00000 0.00000 1 7 1 0.01143 -0.01192 -0.07566 0.07564 2 7 1 0.08927 -0.09933 -0.48052 0.48209 3 7 1 0.00000 0.00000 0.00000 0.00000 1 8 1 -0.01143 -0.01192 -0.07566 -0.07564 2 8 1 -0.08927 -0.09933 -0.48052 -0.48209 3 8 1 0.00000 0.00000 0.00000 0.00000 1 9 1 -0.08798 0.08216 -0.00566 0.00667 2 9 1 -0.69139 0.69036 -0.03282 0.03125 3 9 1 0.00000 0.00000 0.00000 0.00000 1 10 1 0.03718 -0.04229 0.41296 -0.41173 2 10 1 -0.02514 0.03071 -0.29437 0.29365 3 10 1 0.00000 0.00000 0.00000 0.00000 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 AU BU AG Frequencies -- 160.3880 323.7286 551.3876 Red. masses -- 2.6605 2.1821 2.7547 Frc consts -- 0.0403 0.1347 0.4934 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 -0.06 0.17 0.00 -0.12 -0.13 0.00 2 6 0.00 0.00 0.20 -0.06 0.17 0.00 0.12 0.13 0.00 3 6 0.00 0.00 -0.18 0.06 -0.13 0.00 0.22 -0.01 0.00 4 6 0.00 0.00 -0.18 0.06 -0.13 0.00 -0.22 0.01 0.00 5 1 0.00 0.00 0.42 -0.22 0.19 0.00 0.25 0.11 0.00 6 1 0.00 0.00 -0.23 -0.13 -0.40 0.00 0.05 -0.25 0.00 7 1 0.00 0.00 -0.44 0.39 -0.19 0.00 -0.53 0.06 0.00 8 1 0.00 0.00 -0.44 0.39 -0.19 0.00 0.53 -0.06 0.00 9 1 0.00 0.00 0.42 -0.22 0.19 0.00 -0.25 -0.11 0.00 10 1 0.00 0.00 -0.23 -0.13 -0.40 0.00 -0.05 0.25 0.00 4 5 6 AU BG AU Frequencies -- 572.3391 786.4581 929.4115 Red. masses -- 1.1163 2.0720 1.3228 Frc consts -- 0.2154 0.7551 0.6732 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.03 2 6 0.00 0.00 -0.06 0.00 0.00 -0.22 0.00 0.00 -0.03 3 6 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.11 4 6 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.11 5 1 0.00 0.00 0.36 0.00 0.00 0.28 0.00 0.00 0.03 6 1 0.00 0.00 0.46 0.00 0.00 0.48 0.00 0.00 -0.54 7 1 0.00 0.00 -0.39 0.00 0.00 0.38 0.00 0.00 -0.44 8 1 0.00 0.00 -0.39 0.00 0.00 -0.38 0.00 0.00 -0.44 9 1 0.00 0.00 0.36 0.00 0.00 -0.28 0.00 0.00 0.03 10 1 0.00 0.00 0.46 0.00 0.00 -0.48 0.00 0.00 -0.54 7 8 9 BG AG BG Frequencies -- 932.3763 999.5258 1123.5502 Red. masses -- 1.2968 1.8809 1.0508 Frc consts -- 0.6642 1.1071 0.7816 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.09 0.12 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.09 -0.12 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.11 0.12 -0.04 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.11 -0.12 0.04 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.04 -0.01 -0.12 0.00 0.00 0.00 -0.54 6 1 0.00 0.00 -0.57 0.43 0.38 0.00 0.00 0.00 0.24 7 1 0.00 0.00 0.41 0.34 -0.03 0.00 0.00 0.00 0.39 8 1 0.00 0.00 -0.41 -0.34 0.03 0.00 0.00 0.00 -0.39 9 1 0.00 0.00 -0.04 0.01 0.12 0.00 0.00 0.00 0.54 10 1 0.00 0.00 0.57 -0.43 -0.38 0.00 0.00 0.00 -0.24 10 11 12 BU AU AG Frequencies -- 1140.6895 1164.7335 1377.4164 Red. masses -- 1.1887 1.0745 1.8432 Frc consts -- 0.9113 0.8588 2.0604 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.05 -0.07 0.17 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.05 0.07 -0.17 0.00 3 6 -0.05 0.07 0.00 0.00 0.00 0.00 -0.05 0.05 0.00 4 6 -0.05 0.07 0.00 0.00 0.00 0.00 0.05 -0.05 0.00 5 1 0.37 -0.08 0.00 0.00 0.00 -0.56 0.51 -0.24 0.00 6 1 -0.31 -0.30 0.00 0.00 0.00 0.23 -0.21 -0.18 0.00 7 1 0.40 0.00 0.00 0.00 0.00 -0.36 -0.26 0.00 0.00 8 1 0.40 0.00 0.00 0.00 0.00 -0.36 0.26 0.00 0.00 9 1 0.37 -0.08 0.00 0.00 0.00 -0.56 -0.51 0.24 0.00 10 1 -0.31 -0.30 0.00 0.00 0.00 0.23 0.21 0.18 0.00 13 14 15 AG BU BU Frequencies -- 1486.3363 1493.4363 1617.0264 Red. masses -- 1.4863 1.3849 1.5116 Frc consts -- 1.9346 1.8198 2.3288 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.00 0.02 0.09 0.00 0.14 0.01 0.00 2 6 0.05 0.09 0.00 0.02 0.09 0.00 0.14 0.01 0.00 3 6 -0.05 -0.09 0.00 -0.05 -0.08 0.00 -0.06 0.01 0.00 4 6 0.05 0.09 0.00 -0.05 -0.08 0.00 -0.06 0.01 0.00 5 1 0.55 0.04 0.00 0.60 0.03 0.00 -0.31 0.08 0.00 6 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.35 -0.37 0.00 7 1 0.42 0.05 0.00 -0.34 -0.05 0.00 -0.34 0.04 0.00 8 1 -0.42 -0.05 0.00 -0.34 -0.05 0.00 -0.34 0.04 0.00 9 1 -0.55 -0.04 0.00 0.60 0.03 0.00 -0.31 0.08 0.00 10 1 0.01 0.02 0.00 0.01 0.01 0.00 -0.35 -0.37 0.00 16 17 18 AG BU AG Frequencies -- 1722.0897 1847.0870 1894.8867 Red. masses -- 1.2691 2.0669 2.9848 Frc consts -- 2.2174 4.1547 6.3144 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.00 0.13 0.03 0.00 0.24 0.03 0.00 2 6 -0.10 0.01 0.00 0.13 0.03 0.00 -0.24 -0.03 0.00 3 6 -0.03 -0.03 0.00 -0.17 -0.06 0.00 0.17 0.06 0.00 4 6 0.03 0.03 0.00 -0.17 -0.06 0.00 -0.17 -0.06 0.00 5 1 0.29 -0.03 0.00 -0.12 0.08 0.00 0.36 -0.12 0.00 6 1 0.29 0.40 0.00 0.14 0.41 0.00 -0.07 -0.33 0.00 7 1 -0.38 0.09 0.00 0.46 -0.17 0.00 0.36 -0.17 0.00 8 1 0.38 -0.09 0.00 0.46 -0.17 0.00 -0.36 0.17 0.00 9 1 -0.29 0.03 0.00 -0.12 0.08 0.00 -0.36 0.12 0.00 10 1 -0.29 -0.40 0.00 0.14 0.41 0.00 0.07 0.33 0.00 19 20 21 BU AG AG Frequencies -- 3657.5718 3658.1280 3716.0436 Red. masses -- 1.0614 1.0607 1.0986 Frc consts -- 8.3660 8.3628 8.9385 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 0.01 0.06 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.06 0.00 3 6 0.04 0.02 0.00 0.04 0.02 0.00 0.01 0.01 0.00 4 6 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.01 -0.01 0.00 5 1 -0.01 -0.11 0.00 -0.01 -0.10 0.00 0.09 0.69 0.00 6 1 -0.39 0.29 0.00 -0.40 0.29 0.00 -0.04 0.03 0.00 7 1 -0.07 -0.49 0.00 0.07 0.49 0.00 0.01 0.09 0.00 8 1 -0.07 -0.49 0.00 -0.07 -0.49 0.00 -0.01 -0.09 0.00 9 1 -0.01 -0.11 0.00 0.01 0.10 0.00 -0.09 -0.69 0.00 10 1 -0.39 0.29 0.00 0.40 -0.29 0.00 0.04 -0.03 0.00 22 23 24 BU BU AG Frequencies -- 3719.5249 3819.4728 3819.5199 Red. masses -- 1.0937 1.1195 1.1198 Frc consts -- 8.9149 9.6222 9.6253 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 -0.03 0.07 0.00 -0.03 0.07 0.00 4 6 0.01 0.01 0.00 -0.03 0.07 0.00 0.03 -0.07 0.00 5 1 0.08 0.69 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 6 1 -0.04 0.03 0.00 0.41 -0.29 0.00 0.41 -0.29 0.00 7 1 -0.01 -0.10 0.00 -0.08 -0.48 0.00 0.08 0.48 0.00 8 1 -0.01 -0.10 0.00 -0.08 -0.48 0.00 -0.08 -0.48 0.00 9 1 0.08 0.69 0.00 -0.01 -0.03 0.00 0.01 0.03 0.00 10 1 -0.04 0.03 0.00 0.41 -0.29 0.00 -0.41 0.29 0.00 ------------------- - 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 -- 43.28564 416.19983 459.48547 X 0.99999 0.00503 0.00000 Y -0.00503 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.00098 0.20811 0.18850 Rotational constants (GHZ): 41.69376 4.33624 3.92774 Zero-point vibrational energy 254285.0 (Joules/Mol) 60.77557 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.76 465.77 793.32 823.47 1131.54 (Kelvin) 1337.21 1341.48 1438.09 1616.54 1641.20 1675.79 1981.79 2138.50 2148.72 2326.54 2477.70 2657.54 2726.32 5262.42 5263.22 5346.55 5351.56 5495.36 5495.43 Zero-point correction= 0.096852 (Hartree/Particle) Thermal correction to Energy= 0.101370 Thermal correction to Enthalpy= 0.102314 Thermal correction to Gibbs Free Energy= 0.071055 Sum of electronic and zero-point Energies= -153.007295 Sum of electronic and thermal Energies= -153.002777 Sum of electronic and thermal Enthalpies= -153.001832 Sum of electronic and thermal Free Energies= -153.033092 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.611 14.806 65.791 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.253 Vibrational 61.833 8.844 5.655 Vibration 1 0.622 1.891 2.545 Vibration 2 0.708 1.628 1.291 Vibration 3 0.907 1.137 0.541 Vibration 4 0.929 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.207599D-32 -32.682775 -75.254869 Total V=0 0.734470D+12 11.865974 27.322416 Vib (Bot) 0.816278D-44 -44.088162 -101.516744 Vib (Bot) 1 0.126033D+01 0.100484 0.231372 Vib (Bot) 2 0.579380D+00 -0.237037 -0.545797 Vib (Bot) 3 0.284235D+00 -0.546323 -1.257955 Vib (Bot) 4 0.268284D+00 -0.571405 -1.315708 Vib (V=0) 0.288793D+01 0.460587 1.060541 Vib (V=0) 1 0.185589D+01 0.268551 0.618362 Vib (V=0) 2 0.126530D+01 0.102193 0.235308 Vib (V=0) 3 0.107514D+01 0.031466 0.072454 Vib (V=0) 4 0.106743D+01 0.028339 0.065254 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.162845D+05 4.211775 9.697971 butadiene high precision freqs. Start with opt(symm etrised), SAOs, STO3G. IR Spectrum 3 33 3 1 1 1 1 11 1 111 1 8 77 6 8 8 7 6 44 3 111 0 99 7 55 3 1 1 21 5 9 4 2 1 98 7 642 0 32 8 75 2 6 9 06 8 5 7 2 7 36 7 514 0 29 6 21 4 0 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039080 0.000113797 0.000000000 2 6 0.000039080 -0.000113797 0.000000000 3 6 0.000035151 -0.000031536 0.000000000 4 6 -0.000035151 0.000031536 0.000000000 5 1 0.000063170 0.000134817 0.000000000 6 1 0.000007741 0.000017235 0.000000000 7 1 0.000046856 0.000073225 0.000000000 8 1 -0.000046856 -0.000073225 0.000000000 9 1 -0.000063170 -0.000134817 0.000000000 10 1 -0.000007741 -0.000017235 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134817 RMS 0.000055850 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000039( 1) 0.000114( 11) 0.000000( 21) 2 C 0.000039( 2) -0.000114( 12) 0.000000( 22) 3 C 0.000035( 3) -0.000032( 13) 0.000000( 23) 4 C -0.000035( 4) 0.000032( 14) 0.000000( 24) 5 H 0.000063( 5) 0.000135( 15) 0.000000( 25) 6 H 0.000008( 6) 0.000017( 16) 0.000000( 26) 7 H 0.000047( 7) 0.000073( 17) 0.000000( 27) 8 H -0.000047( 8) -0.000073( 18) 0.000000( 28) 9 H -0.000063( 9) -0.000135( 19) 0.000000( 29) 10 H -0.000008( 10) -0.000017( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000134817 RMS 0.000055850 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.922942D+00 2 0.120567D+00 0.903130D+00 3 0.000000D+00 0.000000D+00 0.123830D+00 4 -0.230086D+00 0.983644D-01 0.000000D+00 0.922942D+00 5 0.983644D-01 -0.216889D+00 0.000000D+00 0.120567D+00 0.903130D+00 6 0.000000D+00 0.000000D+00 -0.559228D-01 0.000000D+00 0.000000D+00 7 -0.597743D-01 -0.931459D-02 0.000000D+00 -0.537732D+00 -0.180557D+00 8 0.151767D-01 0.209884D-01 0.000000D+00 -0.161932D+00 -0.240279D+00 9 0.000000D+00 0.000000D+00 0.374070D-02 0.000000D+00 0.000000D+00 10 -0.537732D+00 -0.180557D+00 0.000000D+00 -0.597743D-01 -0.931459D-02 11 -0.161932D+00 -0.240279D+00 0.000000D+00 0.151767D-01 0.209884D-01 12 0.000000D+00 0.000000D+00 -0.393921D-01 0.000000D+00 0.000000D+00 13 0.644714D-02 0.348583D-01 0.000000D+00 -0.853120D-01 -0.443229D-01 14 -0.730583D-02 -0.128159D-01 0.000000D+00 -0.469927D-01 -0.465838D+00 15 0.000000D+00 0.000000D+00 0.561030D-03 0.000000D+00 0.000000D+00 16 -0.227999D-02 -0.354052D-02 0.000000D+00 -0.188443D-01 0.250695D-01 17 -0.236958D-02 -0.272868D-02 0.000000D+00 -0.208285D-01 0.165916D-01 18 0.000000D+00 0.000000D+00 0.137358D-01 0.000000D+00 0.000000D+00 19 0.186038D-02 -0.403033D-01 0.000000D+00 0.277963D-02 -0.820941D-03 20 0.359987D-02 -0.418921D-02 0.000000D+00 0.172011D-02 0.202901D-02 21 0.000000D+00 0.000000D+00 0.336479D-03 0.000000D+00 0.000000D+00 22 0.277963D-02 -0.820941D-03 0.000000D+00 0.186038D-02 -0.403033D-01 23 0.172011D-02 0.202901D-02 0.000000D+00 0.359987D-02 -0.418921D-02 24 0.000000D+00 0.000000D+00 -0.804839D-02 0.000000D+00 0.000000D+00 25 -0.853120D-01 -0.443229D-01 0.000000D+00 0.644714D-02 0.348583D-01 26 -0.469927D-01 -0.465838D+00 0.000000D+00 -0.730583D-02 -0.128159D-01 27 0.000000D+00 0.000000D+00 -0.424220D-01 0.000000D+00 0.000000D+00 28 -0.188443D-01 0.250695D-01 0.000000D+00 -0.227999D-02 -0.354052D-02 29 -0.208285D-01 0.165916D-01 0.000000D+00 -0.236958D-02 -0.272868D-02 30 0.000000D+00 0.000000D+00 0.358180D-02 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.123830D+00 7 0.000000D+00 0.101874D+01 8 0.000000D+00 0.447667D-01 0.918383D+00 9 -0.393921D-01 0.000000D+00 0.000000D+00 0.990979D-01 10 0.000000D+00 0.815854D-02 0.703727D-02 0.000000D+00 0.101874D+01 11 0.000000D+00 0.703727D-02 -0.389377D-02 0.000000D+00 0.447667D-01 12 0.374070D-02 0.000000D+00 0.000000D+00 0.380332D-03 0.000000D+00 13 0.000000D+00 0.747396D-03 -0.419456D-01 0.000000D+00 0.306407D-02 14 0.000000D+00 0.504532D-02 -0.444934D-02 0.000000D+00 -0.211895D-02 15 -0.424220D-01 0.000000D+00 0.000000D+00 0.274106D-02 0.000000D+00 16 0.000000D+00 -0.340912D+00 0.188227D+00 0.000000D+00 -0.580774D-03 17 0.000000D+00 0.191498D+00 -0.223260D+00 0.000000D+00 -0.377949D-03 18 0.358180D-02 0.000000D+00 0.000000D+00 -0.323640D-01 0.000000D+00 19 0.000000D+00 0.562242D-04 0.502432D-04 0.000000D+00 -0.917641D-01 20 0.000000D+00 0.160365D-03 -0.235850D-03 0.000000D+00 -0.561390D-01 21 -0.804839D-02 0.000000D+00 0.000000D+00 0.163730D-03 0.000000D+00 22 0.000000D+00 -0.917641D-01 -0.529050D-01 0.000000D+00 0.562242D-04 23 0.000000D+00 -0.561390D-01 -0.470763D+00 0.000000D+00 0.160365D-03 24 0.336479D-03 0.000000D+00 0.000000D+00 -0.339515D-01 0.000000D+00 25 0.000000D+00 0.306407D-02 0.501725D-03 0.000000D+00 0.747396D-03 26 0.000000D+00 -0.211895D-02 0.211562D-02 0.000000D+00 0.504532D-02 27 0.561030D-03 0.000000D+00 0.000000D+00 -0.642201D-03 0.000000D+00 28 0.000000D+00 -0.580774D-03 0.102293D-02 0.000000D+00 -0.340912D+00 29 0.000000D+00 -0.377949D-03 0.139363D-02 0.000000D+00 0.191498D+00 30 0.137358D-01 0.000000D+00 0.000000D+00 0.226023D-03 0.000000D+00 11 12 13 14 15 11 0.918383D+00 12 0.000000D+00 0.990979D-01 13 0.501725D-03 0.000000D+00 0.839078D-01 14 0.211562D-02 0.000000D+00 0.497114D-01 0.478878D+00 15 0.000000D+00 -0.642201D-03 0.000000D+00 0.000000D+00 0.311481D-01 16 0.102293D-02 0.000000D+00 0.236674D-02 0.298362D-03 0.000000D+00 17 0.139363D-02 0.000000D+00 0.589149D-03 0.175546D-02 0.000000D+00 18 0.000000D+00 0.226023D-03 0.000000D+00 0.000000D+00 -0.970471D-02 19 -0.529050D-01 0.000000D+00 -0.730295D-04 0.323154D-03 0.000000D+00 20 -0.470763D+00 0.000000D+00 -0.236058D-03 0.585644D-04 0.000000D+00 21 0.000000D+00 -0.339515D-01 0.000000D+00 0.000000D+00 -0.305217D-03 22 0.502432D-04 0.000000D+00 -0.568875D-02 -0.645709D-03 0.000000D+00 23 -0.235850D-03 0.000000D+00 -0.790024D-03 0.238746D-03 0.000000D+00 24 0.000000D+00 0.163730D-03 0.000000D+00 0.000000D+00 0.158948D-01 25 -0.419456D-01 0.000000D+00 -0.562992D-02 0.196046D-02 0.000000D+00 26 -0.444934D-02 0.000000D+00 0.196046D-02 -0.821545D-04 0.000000D+00 27 0.000000D+00 0.274106D-02 0.000000D+00 0.000000D+00 0.262321D-02 28 0.188227D+00 0.000000D+00 0.170604D-03 -0.275526D-03 0.000000D+00 29 -0.223260D+00 0.000000D+00 -0.326521D-03 0.138621D-03 0.000000D+00 30 0.000000D+00 -0.323640D-01 0.000000D+00 0.000000D+00 0.106019D-03 16 17 18 19 20 16 0.349499D+00 17 -0.199067D+00 0.214700D+00 18 0.000000D+00 0.000000D+00 0.256663D-01 19 -0.980475D-05 0.669169D-04 0.000000D+00 0.819237D-01 20 -0.299750D-04 0.845801D-04 0.000000D+00 0.631152D-01 0.481357D+00 21 0.000000D+00 0.000000D+00 0.406514D-03 0.000000D+00 0.000000D+00 22 0.108707D-01 0.310689D-01 0.000000D+00 0.450839D-04 0.505172D-04 23 -0.114510D-01 -0.843933D-02 0.000000D+00 0.505172D-04 -0.140806D-03 24 0.000000D+00 0.000000D+00 -0.407435D-03 0.000000D+00 0.000000D+00 25 0.170604D-03 -0.326521D-03 0.000000D+00 -0.568875D-02 -0.790024D-03 26 -0.275526D-03 0.138621D-03 0.000000D+00 -0.645709D-03 0.238746D-03 27 0.000000D+00 0.000000D+00 0.106019D-03 0.000000D+00 0.000000D+00 28 -0.280078D-03 -0.253014D-03 0.000000D+00 0.108707D-01 -0.114510D-01 29 -0.253014D-03 -0.235382D-03 0.000000D+00 0.310689D-01 -0.843933D-02 30 0.000000D+00 0.000000D+00 -0.124623D-02 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.259851D-01 22 0.000000D+00 0.819237D-01 23 0.000000D+00 0.631152D-01 0.481357D+00 24 -0.740584D-04 0.000000D+00 0.000000D+00 0.259851D-01 25 0.000000D+00 -0.730295D-04 -0.236058D-03 0.000000D+00 0.839078D-01 26 0.000000D+00 0.323154D-03 0.585644D-04 0.000000D+00 0.497114D-01 27 0.158948D-01 0.000000D+00 0.000000D+00 -0.305217D-03 0.000000D+00 28 0.000000D+00 -0.980475D-05 -0.299750D-04 0.000000D+00 0.236674D-02 29 0.000000D+00 0.669169D-04 0.845801D-04 0.000000D+00 0.589149D-03 30 -0.407435D-03 0.000000D+00 0.000000D+00 0.406514D-03 0.000000D+00 26 27 28 29 30 26 0.478878D+00 27 0.000000D+00 0.311481D-01 28 0.298362D-03 0.000000D+00 0.349499D+00 29 0.175546D-02 0.000000D+00 -0.199067D+00 0.214700D+00 30 0.000000D+00 -0.970471D-02 0.000000D+00 0.000000D+00 0.256663D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.922942D+00 2 -0.230086D+00 0.922942D+00 3 -0.597743D-01 -0.537732D+00 0.101874D+01 4 -0.537732D+00 -0.597743D-01 0.815854D-02 0.101874D+01 5 0.644714D-02 -0.853120D-01 0.747396D-03 0.306407D-02 0.839078D-01 6 -0.227999D-02 -0.188443D-01 -0.340912D+00 -0.580774D-03 0.236674D-02 7 0.186038D-02 0.277963D-02 0.562242D-04 -0.917641D-01 -0.730295D-04 8 0.277963D-02 0.186038D-02 -0.917641D-01 0.562242D-04 -0.568875D-02 9 -0.853120D-01 0.644714D-02 0.306407D-02 0.747396D-03 -0.562992D-02 10 -0.188443D-01 -0.227999D-02 -0.580774D-03 -0.340912D+00 0.170604D-03 11 0.120567D+00 0.983644D-01 -0.931459D-02 -0.180557D+00 0.348583D-01 12 0.983644D-01 0.120567D+00 -0.180557D+00 -0.931459D-02 -0.443229D-01 13 0.151767D-01 -0.161932D+00 0.447667D-01 0.703727D-02 -0.419456D-01 14 -0.161932D+00 0.151767D-01 0.703727D-02 0.447667D-01 0.501725D-03 15 -0.730583D-02 -0.469927D-01 0.504532D-02 -0.211895D-02 0.497114D-01 16 -0.236958D-02 -0.208285D-01 0.191498D+00 -0.377949D-03 0.589149D-03 17 0.359987D-02 0.172011D-02 0.160365D-03 -0.561390D-01 -0.236058D-03 18 0.172011D-02 0.359987D-02 -0.561390D-01 0.160365D-03 -0.790024D-03 19 -0.469927D-01 -0.730583D-02 -0.211895D-02 0.504532D-02 0.196046D-02 20 -0.208285D-01 -0.236958D-02 -0.377949D-03 0.191498D+00 -0.326521D-03 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.349499D+00 7 -0.980475D-05 0.819237D-01 8 0.108707D-01 0.450839D-04 0.819237D-01 9 0.170604D-03 -0.568875D-02 -0.730295D-04 0.839078D-01 10 -0.280078D-03 0.108707D-01 -0.980475D-05 0.236674D-02 0.349499D+00 11 -0.354052D-02 -0.403033D-01 -0.820941D-03 -0.443229D-01 0.250695D-01 12 0.250695D-01 -0.820941D-03 -0.403033D-01 0.348583D-01 -0.354052D-02 13 0.188227D+00 0.502432D-04 -0.529050D-01 0.501725D-03 0.102293D-02 14 0.102293D-02 -0.529050D-01 0.502432D-04 -0.419456D-01 0.188227D+00 15 0.298362D-03 0.323154D-03 -0.645709D-03 0.196046D-02 -0.275526D-03 16 -0.199067D+00 0.669169D-04 0.310689D-01 -0.326521D-03 -0.253014D-03 17 -0.299750D-04 0.631152D-01 0.505172D-04 -0.790024D-03 -0.114510D-01 18 -0.114510D-01 0.505172D-04 0.631152D-01 -0.236058D-03 -0.299750D-04 19 -0.275526D-03 -0.645709D-03 0.323154D-03 0.497114D-01 0.298362D-03 20 -0.253014D-03 0.310689D-01 0.669169D-04 0.589149D-03 -0.199067D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.903130D+00 12 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20 17:14:55 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 --- 0.00248 0.00865 0.01722 0.02785 0.04324 Eigenvalues --- 0.06677 0.07501 0.08487 0.08875 0.10219 Eigenvalues --- 0.13786 0.14333 0.19432 0.20610 0.21387 Eigenvalues --- 0.31806 0.50171 0.76312 0.84810 1.10108 Eigenvalues --- 1.27882 1.38448 1.71236 1.75556 Angle between quadratic step and forces= 48.62 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000009 0.000000 0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.17204 -0.00004 0.00000 -0.00010 -0.00009 1.17195 Y1 -0.77440 0.00011 0.00000 0.00006 0.00008 -0.77432 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.17204 0.00004 0.00000 0.00010 0.00009 -1.17195 Y2 0.77440 -0.00011 0.00000 -0.00006 -0.00008 0.77432 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.52151 0.00004 0.00000 0.00012 0.00012 -3.52139 Y3 -0.21298 -0.00003 0.00000 -0.00024 -0.00030 -0.21328 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.52151 -0.00004 0.00000 -0.00012 -0.00012 3.52139 Y4 0.21298 0.00003 0.00000 0.00024 0.00030 0.21328 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -0.91971 0.00006 0.00000 0.00052 0.00047 -0.91925 Y5 2.80657 0.00013 0.00000 0.00018 0.00016 2.80673 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -5.18528 0.00001 0.00000 0.00032 0.00030 -5.18498 Y6 0.97148 0.00002 0.00000 0.00008 -0.00001 0.97147 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 3.83839 0.00005 0.00000 0.00042 0.00038 3.83877 Y7 2.23123 0.00007 0.00000 0.00031 0.00037 2.23160 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -3.83839 -0.00005 0.00000 -0.00042 -0.00038 -3.83877 Y8 -2.23123 -0.00007 0.00000 -0.00031 -0.00037 -2.23160 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.91971 -0.00006 0.00000 -0.00052 -0.00047 0.91925 Y9 -2.80657 -0.00013 0.00000 -0.00018 -0.00016 -2.80673 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 5.18528 -0.00001 0.00000 -0.00032 -0.00030 5.18498 Y10 -0.97148 -0.00002 0.00000 -0.00008 0.00001 -0.97147 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.246024D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 20 17:14:56 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) Test job not archived. 1\1\GINC-CX1-2-3-3\Freq\CASSCF\STO-3G\C4H6\CALLAN\20-Nov-2008\0\\#P CA S(4,4,nroot=2)/sto-3g nosymm freq=hpmodes guess=(read) IOP(5/17=410002 00,10/10=700007) IOP(5/97=100,10/97=100)\\butadiene high precision fre qs. 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 20 17:14:56 2008.