Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/butadiene/tutorialfiles/butadienefreq.com Output=/home/callan/butadiene/tutorialfiles/butadienefreq.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2192704.cx1/Gau-13570.inp -scrdir=/tmp/pbs.2192704.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 13571. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 4-Dec-2008 ****************************************** %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %chk=/work/callan/butadiene/tutorialfiles/butadienefreq.chk ---------------------------------------------------------------------- #P CAS(4,4,nroot=2) STO-3G nosymm freq=hpmodes guess=read IOP(5/17=410 00200,10/10=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 Dec 4 11:46:39 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) -------------------------------------------------- butadiene high precision freqs of s0, SA orbitals. -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.62631 -0.40041 0. C -0.62631 0.40041 0. C -1.8616 -0.14074 0. C 1.8616 0.14074 0. H -0.50899 1.47768 0. H -2.75136 0.47273 0. H 2.01319 1.21115 0. H -2.01319 -1.21115 0. H 0.50899 -1.47768 0. H 2.75136 -0.47273 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 Dec 4 11:46:39 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 Dec 4 11:46:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626313 -0.400413 0.000000 2 6 0 -0.626313 0.400413 0.000000 3 6 0 -1.861597 -0.140737 0.000000 4 6 0 1.861597 0.140737 0.000000 5 1 0 -0.508989 1.477680 0.000000 6 1 0 -2.751359 0.472728 0.000000 7 1 0 2.013185 1.211151 0.000000 8 1 0 -2.013185 -1.211151 0.000000 9 1 0 0.508989 -1.477680 0.000000 10 1 0 2.751359 -0.472728 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486739 0.000000 3 C 2.501425 1.348618 0.000000 4 C 1.348618 2.501425 3.733819 0.000000 5 H 2.194571 1.083637 2.109223 2.721598 0.000000 6 H 3.488702 2.126276 1.080748 4.624887 2.457265 7 H 2.126159 2.761204 4.103844 1.081094 2.536218 8 H 2.761204 2.126159 1.081094 4.103844 3.080977 9 H 1.083637 2.194571 2.721598 2.109223 3.125769 10 H 2.126276 3.488702 4.624887 1.080748 3.799205 6 7 8 9 10 6 H 0.000000 7 H 4.821426 0.000000 8 H 1.838573 4.698851 0.000000 9 H 3.799205 3.080977 2.536218 0.000000 10 H 5.583350 1.838573 4.821426 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): 41.6936767 4.3362370 3.9277429 Leave Link 202 at Thu Dec 4 11:46:40 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 102.9013599523 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 4 11:46:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.918D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 4 11:46:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 4 11:46:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/butadiene/tutorialfiles/butadienefreq.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Dec 4 11:46:40 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 4 11:46:41 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= -153.1041466782 DE=-1.53D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -153.1041466776 DE= 6.59D-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 -152.8267554611 ( 3) 0.5558998 ( 4)-0.5031962 ( 5)-0.4370802 ( 9)-0.2542513 ( 11)-0.2347322 ( 12) 0.1846495 ( 16) 0.1731241 ( 10) 0.1653273 ( 18)-0.1239859 ( 17)-0.1159314 ( 1)-0.0774769 ( 20)-0.0277721 ( 2) 0.0000000 ( 6) 0.0000000 ( 14) 0.0000000 ( 8) 0.0000000 ( 19) 0.0000000 ( 13) 0.0000000 ( 7) 0.0000000 ( 15) 0.0000000 ( ( 2) EIGENVALUE -153.1041466773 ( 1) 0.9083880 ( 10) 0.2427082 ( 3)-0.2098986 ( 4)-0.1647360 ( 5)-0.1267256 ( 16)-0.0962803 ( 9)-0.0771014 ( 11)-0.0746259 ( 12)-0.0695693 ( 20) 0.0528661 ( 18)-0.0146633 ( 17)-0.0060029 ( 19) 0.0000000 ( 2) 0.0000000 ( 7) 0.0000000 ( 13) 0.0000000 ( 6) 0.0000000 ( 15) 0.0000000 ( 14) 0.0000000 ( 8) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.187281D+01 2 0.216526D-13 0.181488D+01 3 0.450245D+00 -0.700192D-13 0.196766D+00 4 -0.426739D-14 -0.376345D+00 0.875613D-14 0.115540D+00 Density Matrix for State 1 1 2 3 4 1 0.145234D+01 2 0.260654D-13 0.973557D+00 3 -0.450245D+00 0.109963D-13 0.110577D+01 4 -0.332367D-13 0.376345D+00 -0.237659D-13 0.468338D+00 Final State Averaged Density Matrix 1 2 3 4 1 0.166257D+01 2 0.238590D-13 0.139422D+01 3 0.351250D-08 -0.295114D-13 0.651266D+00 4 -0.187521D-13 0.366977D-08 -0.750490D-14 0.291939D+00 MCSCF converged. Leave Link 510 at Thu Dec 4 11:46:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l801.exe) Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 26 NOA= 15 NOB= 15 NVA= 11 NVB= 11 Leave Link 801 at Thu Dec 4 11:46:42 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l1101.exe) Not using compressed storage, NAtomX= 10. Will process 10 centers per pass. Leave Link 1101 at Thu Dec 4 11:46:43 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= 0.2773912 Derivative Coupling -0.1139784571 0.0287206031 0.0000000000 0.1139784571 -0.0287206031 0.0000000000 -0.0402021245 -0.0177664879 0.0000000000 0.0402021245 0.0177664879 0.0000000000 -0.0001165189 0.0002140112 0.0000000000 -0.0001234268 -0.0002417795 0.0000000000 -0.0000399514 -0.0002985073 0.0000000000 0.0000399514 0.0002985073 0.0000000000 0.0001165189 -0.0002140112 0.0000000000 0.0001234268 0.0002417795 0.0000000000 Unscaled Gradient Difference -0.2713375942 -0.0497995579 0.0000000000 0.2713375942 0.0497995579 0.0000000000 -0.2096583879 -0.0910684689 0.0000000000 0.2096583879 0.0910684689 0.0000000000 -0.0002385094 -0.0018920076 0.0000000000 0.0021364385 -0.0020881881 0.0000000000 -0.0002254422 -0.0032350640 0.0000000000 0.0002254422 0.0032350640 0.0000000000 0.0002385094 0.0018920076 0.0000000000 -0.0021364385 0.0020881881 0.0000000000 Gradient of iOther State 0.2713774222 0.0496843350 0.0000000000 -0.2713774222 -0.0496843350 0.0000000000 0.2096214929 0.0910987236 0.0000000000 -0.2096214929 -0.0910987236 0.0000000000 0.0001772789 0.0017555907 0.0000000000 -0.0021437048 0.0020709932 0.0000000000 0.0001796044 0.0031613290 0.0000000000 -0.0001796044 -0.0031613290 0.0000000000 -0.0001772789 -0.0017555907 0.0000000000 0.0021437048 -0.0020709932 0.0000000000 Gradient of iVec State. 0.0000398281 -0.0001152229 0.0000000000 -0.0000398281 0.0001152229 0.0000000000 -0.0000368950 0.0000302546 0.0000000000 0.0000368950 -0.0000302546 0.0000000000 -0.0000612305 -0.0001364169 0.0000000000 -0.0000072663 -0.0000171949 0.0000000000 -0.0000458378 -0.0000737350 0.0000000000 0.0000458378 0.0000737350 0.0000000000 0.0000612305 0.0001364169 0.0000000000 0.0000072663 0.0000171949 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 89.67 degs Angle of Force (L=0.0003) and DerCp (L=0.1775) is 104.62 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. -0.0000191683 -0.0000281483 0.0000000000 0.0000191683 0.0000281483 0.0000000000 0.0000119265 0.0000508614 0.0000000000 -0.0000119265 -0.0000508614 0.0000000000 -0.0000613145 -0.0001348387 0.0000000000 -0.0000088152 -0.0000163958 0.0000000000 -0.0000457788 -0.0000723469 0.0000000000 0.0000457788 0.0000723469 0.0000000000 0.0000613145 0.0001348387 0.0000000000 0.0000088152 0.0000163958 0.0000000000 Projected Ivec Gradient: RMS= 0.00005 MAX= 0.00013 Leave Link 1003 at Thu Dec 4 11:46:44 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 4.804043 0.406445 -0.027041 0.555507 -0.024740 0.001316 2 C 0.406445 4.804043 0.555507 -0.027041 0.391505 -0.024750 3 C -0.027041 0.555507 4.838181 0.000703 -0.027815 0.393952 4 C 0.555507 -0.027041 0.000703 4.838181 -0.002827 -0.000018 5 H -0.024740 0.391505 -0.027815 -0.002827 0.607379 -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 0.607379 -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= -22.6181 YY= -22.2776 ZZ= -25.0900 XY= 0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7105 YY= 1.0510 ZZ= -1.7615 XY= 0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.6914 YYYY= -59.0332 ZZZZ= -20.2255 XXXY= -7.1059 XXXZ= 0.0000 YYYX= -0.2057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.4637 XXZZ= -65.2122 YYZZ= -14.7839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6615 N-N= 1.029013599523D+02 E-N=-1.124365683351D+03 KE= 3.039801919614D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Dec 4 11:46:44 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 Dec 4 11:46:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l702.exe) TWLHES: FMTGEN WAS CALLED 57507 TIMES. Leave Link 702 at Thu Dec 4 11:46:45 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 Dec 4 11:46:45 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 --- -41.3339 -11.3260 -0.0006 -0.0005 0.0004 38.5299 Low frequencies --- 160.3919 323.7304 551.3878 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 --- 160.3919 323.7304 551.3878 572.3370 786.4564 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 -0.06540 -0.12056 0.00000 0.00000 2 1 6 0.00000 0.16643 -0.12732 0.00000 0.00000 3 1 6 0.20446 0.00000 0.00000 -0.06446 0.21615 1 2 6 0.00000 -0.06540 0.12056 0.00000 0.00000 2 2 6 0.00000 0.16643 0.12732 0.00000 0.00000 3 2 6 0.20446 0.00000 0.00000 -0.06446 -0.21615 1 3 6 0.00000 0.06193 0.22058 0.00000 0.00000 2 3 6 0.00000 -0.13268 -0.00754 0.00000 0.00000 3 3 6 -0.18269 0.00000 0.00000 0.02790 0.04107 1 4 6 0.00000 0.06193 -0.22058 0.00000 0.00000 2 4 6 0.00000 -0.13268 0.00754 0.00000 0.00000 3 4 6 -0.18269 0.00000 0.00000 0.02790 -0.04107 1 5 1 0.00000 -0.22219 0.24530 0.00000 0.00000 2 5 1 0.00000 0.18309 0.10891 0.00000 0.00000 3 5 1 0.41661 0.00000 0.00000 0.36297 0.28086 1 6 1 0.00000 -0.12546 0.05764 0.00000 0.00000 2 6 1 0.00000 -0.40560 -0.25212 0.00000 0.00000 3 6 1 -0.23096 0.00000 0.00000 0.46087 0.47952 1 7 1 0.00000 0.38889 -0.52839 0.00000 0.00000 2 7 1 0.00000 -0.17946 0.04918 0.00000 0.00000 3 7 1 -0.44488 0.00000 0.00000 -0.38849 0.37786 1 8 1 0.00000 0.38889 0.52839 0.00000 0.00000 2 8 1 0.00000 -0.17946 -0.04918 0.00000 0.00000 3 8 1 -0.44488 0.00000 0.00000 -0.38849 -0.37786 1 9 1 0.00000 -0.22219 -0.24530 0.00000 0.00000 2 9 1 0.00000 0.18309 -0.10891 0.00000 0.00000 3 9 1 0.41661 0.00000 0.00000 0.36297 -0.28086 1 10 1 0.00000 -0.12546 -0.05764 0.00000 0.00000 2 10 1 0.00000 -0.40560 0.25212 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 --- 929.4095 932.3742 999.5255 1123.5467 1140.6889 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 -0.08874 0.00000 0.00692 2 1 6 0.00000 0.00000 0.12223 0.00000 -0.03673 3 1 6 -0.03487 0.01989 0.00000 -0.04406 0.00000 1 2 6 0.00000 0.00000 0.08874 0.00000 0.00692 2 2 6 0.00000 0.00000 -0.12223 0.00000 -0.03673 3 2 6 -0.03487 -0.01989 0.00000 0.04406 0.00000 1 3 6 0.00000 0.00000 0.12268 0.00000 -0.04621 2 3 6 0.00000 0.00000 -0.04298 0.00000 0.06853 3 3 6 0.11451 0.11291 0.00000 0.00395 0.00000 1 4 6 0.00000 0.00000 -0.12268 0.00000 -0.04621 2 4 6 0.00000 0.00000 0.04298 0.00000 0.06853 3 4 6 0.11451 -0.11291 0.00000 -0.00395 0.00000 1 5 1 0.00000 0.00000 -0.01216 0.00000 0.37243 2 5 1 0.00000 0.00000 -0.12317 0.00000 -0.07703 3 5 1 0.03151 0.04001 0.00000 -0.53596 0.00000 1 6 1 0.00000 0.00000 0.42627 0.00000 -0.30538 2 6 1 0.00000 0.00000 0.38698 0.00000 -0.30534 3 6 1 -0.53794 -0.56569 0.00000 0.23603 0.00000 1 7 1 0.00000 0.00000 0.33582 0.00000 0.40078 2 7 1 0.00000 0.00000 -0.02696 0.00000 0.00367 3 7 1 -0.44192 0.40651 0.00000 0.39381 0.00000 1 8 1 0.00000 0.00000 -0.33582 0.00000 0.40078 2 8 1 0.00000 0.00000 0.02696 0.00000 0.00367 3 8 1 -0.44192 -0.40651 0.00000 -0.39381 0.00000 1 9 1 0.00000 0.00000 0.01216 0.00000 0.37243 2 9 1 0.00000 0.00000 0.12317 0.00000 -0.07703 3 9 1 0.03151 -0.04001 0.00000 0.53596 0.00000 1 10 1 0.00000 0.00000 -0.42627 0.00000 -0.30538 2 10 1 0.00000 0.00000 -0.38698 0.00000 -0.30534 3 10 1 -0.53794 0.56569 0.00000 -0.23603 0.00000 11 12 13 14 15 AU AG AG BU BU Frequencies --- 1164.7299 1377.4153 1486.3340 1493.4338 1617.0239 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 -0.07466 -0.04397 0.02281 0.13974 2 1 6 0.00000 0.16670 -0.09000 0.08589 0.01376 3 1 6 0.05496 0.00000 0.00000 0.00000 0.00000 1 2 6 0.00000 0.07466 0.04397 0.02281 0.13974 2 2 6 0.00000 -0.16670 0.09000 0.08589 0.01376 3 2 6 0.05496 0.00000 0.00000 0.00000 0.00000 1 3 6 0.00000 -0.04713 -0.05135 -0.04518 -0.05596 2 3 6 0.00000 0.04915 -0.09537 -0.08492 0.00835 3 3 6 0.00324 0.00000 0.00000 0.00000 0.00000 1 4 6 0.00000 0.04713 0.05135 -0.04518 -0.05596 2 4 6 0.00000 -0.04915 0.09537 -0.08492 0.00835 3 4 6 0.00324 0.00000 0.00000 0.00000 0.00000 1 5 1 0.00000 0.51212 0.54590 0.60147 -0.31229 2 5 1 0.00000 -0.22870 0.04768 0.03694 0.07450 3 5 1 -0.56166 0.00000 0.00000 0.00000 0.00000 1 6 1 0.00000 -0.21052 -0.01446 0.00631 -0.33981 2 6 1 0.00000 -0.18524 -0.02333 0.00679 -0.37163 3 6 1 0.22837 0.00000 0.00000 0.00000 0.00000 1 7 1 0.00000 -0.26228 0.41688 -0.34144 -0.34538 2 7 1 0.00000 -0.00263 0.05848 -0.05528 0.03385 3 7 1 -0.35966 0.00000 0.00000 0.00000 0.00000 1 8 1 0.00000 0.26228 -0.41688 -0.34144 -0.34538 2 8 1 0.00000 0.00263 -0.05848 -0.05528 0.03385 3 8 1 -0.35966 0.00000 0.00000 0.00000 0.00000 1 9 1 0.00000 -0.51212 -0.54590 0.60147 -0.31229 2 9 1 0.00000 0.22870 -0.04768 0.03694 0.07450 3 9 1 -0.56166 0.00000 0.00000 0.00000 0.00000 1 10 1 0.00000 0.21052 0.01446 0.00631 -0.33981 2 10 1 0.00000 0.18524 0.02333 0.00679 -0.37163 3 10 1 0.22837 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 AG BU AG BU AG Frequencies --- 1722.0881 1847.0840 1894.8826 3657.5713 3658.1275 Reduced masses --- 1.2691 2.0669 2.9848 1.0614 1.0607 Force constants --- 2.2174 4.1547 6.3143 8.3660 8.3628 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.10012 0.12657 0.23607 -0.00421 0.00396 2 1 6 -0.01333 0.03196 0.03785 0.00716 -0.00651 3 1 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 6 -0.10012 0.12657 -0.23607 -0.00421 -0.00396 2 2 6 0.01333 0.03196 -0.03785 0.00716 0.00651 3 2 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 3 6 -0.02626 -0.16611 0.16970 0.04428 0.04411 2 3 6 -0.03149 -0.05947 0.06298 0.02019 0.02002 3 3 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 4 6 0.02626 -0.16611 -0.16970 0.04428 -0.04411 2 4 6 0.03149 -0.05947 -0.06298 0.02019 -0.02002 3 4 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 5 1 0.28823 -0.12607 0.35962 -0.01240 -0.01195 2 5 1 -0.02690 0.07699 -0.11927 -0.11060 -0.09737 3 5 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 6 1 0.28564 0.13863 -0.06998 -0.39766 -0.39960 2 6 1 0.40792 0.41637 -0.32714 0.27938 0.28074 3 6 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 7 1 -0.38629 0.45821 0.35874 -0.06699 0.06666 2 7 1 0.08432 -0.16573 -0.16097 -0.49447 0.49501 3 7 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 8 1 0.38629 0.45821 -0.35874 -0.06699 -0.06666 2 8 1 -0.08432 -0.16573 0.16097 -0.49447 -0.49501 3 8 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 9 1 -0.28823 -0.12607 -0.35962 -0.01240 0.01195 2 9 1 0.02690 0.07699 0.11927 -0.11060 0.09737 3 9 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 10 1 -0.28564 0.13863 0.06998 -0.39766 0.39960 2 10 1 -0.40792 0.41637 0.32714 0.27938 -0.28074 3 10 1 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 AG BU BU AG Frequencies --- 3716.0508 3719.5318 3819.4730 3819.5201 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 0.00729 -0.01057 0.00092 -0.00029 2 1 6 0.06288 -0.06038 0.00273 -0.00266 3 1 6 0.00000 0.00000 0.00000 0.00000 1 2 6 -0.00729 -0.01057 0.00092 0.00029 2 2 6 -0.06288 -0.06038 0.00273 0.00266 3 2 6 0.00000 0.00000 0.00000 0.00000 1 3 6 0.00811 0.00901 -0.02979 -0.02961 2 3 6 0.00758 0.00814 0.06468 0.06489 3 3 6 0.00000 0.00000 0.00000 0.00000 1 4 6 -0.00811 0.00901 -0.02979 0.02961 2 4 6 -0.00758 0.00814 0.06468 -0.06489 3 4 6 0.00000 0.00000 0.00000 0.00000 1 5 1 0.07757 0.07176 -0.00517 -0.00619 2 5 1 0.69263 0.69153 -0.03290 -0.03135 3 5 1 0.00000 0.00000 0.00000 0.00000 1 6 1 -0.03754 -0.04273 0.41734 0.41611 2 6 1 0.02458 0.03007 -0.28812 -0.28743 3 6 1 0.00000 0.00000 0.00000 0.00000 1 7 1 0.01008 -0.01042 -0.06842 0.06838 2 7 1 0.08942 -0.09949 -0.48160 0.48317 3 7 1 0.00000 0.00000 0.00000 0.00000 1 8 1 -0.01008 -0.01042 -0.06842 -0.06838 2 8 1 -0.08942 -0.09949 -0.48160 -0.48317 3 8 1 0.00000 0.00000 0.00000 0.00000 1 9 1 -0.07757 0.07176 -0.00517 0.00619 2 9 1 -0.69263 0.69153 -0.03290 0.03135 3 9 1 0.00000 0.00000 0.00000 0.00000 1 10 1 0.03754 -0.04273 0.41734 -0.41611 2 10 1 -0.02458 0.03007 -0.28812 0.28743 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 -- 160.3919 323.7304 551.3878 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 -0.07 0.17 0.00 -0.12 -0.13 0.00 2 6 0.00 0.00 0.20 -0.07 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 0.18 0.00 0.25 0.11 0.00 6 1 0.00 0.00 -0.23 -0.13 -0.41 0.00 0.06 -0.25 0.00 7 1 0.00 0.00 -0.44 0.39 -0.18 0.00 -0.53 0.05 0.00 8 1 0.00 0.00 -0.44 0.39 -0.18 0.00 0.53 -0.05 0.00 9 1 0.00 0.00 0.42 -0.22 0.18 0.00 -0.25 -0.11 0.00 10 1 0.00 0.00 -0.23 -0.13 -0.41 0.00 -0.06 0.25 0.00 4 5 6 AU BG AU Frequencies -- 572.3370 786.4564 929.4095 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 -- 932.3742 999.5255 1123.5467 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 0.39 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 -0.39 0.00 0.00 0.00 -0.24 10 11 12 BU AU AG Frequencies -- 1140.6889 1164.7299 1377.4153 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 -0.23 0.00 6 1 -0.31 -0.31 0.00 0.00 0.00 0.23 -0.21 -0.19 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 0.23 0.00 10 1 -0.31 -0.31 0.00 0.00 0.00 0.23 0.21 0.19 0.00 13 14 15 AG BU BU Frequencies -- 1486.3340 1493.4338 1617.0239 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 -0.04 -0.09 0.00 0.02 0.09 0.00 0.14 0.01 0.00 2 6 0.04 0.09 0.00 0.02 0.09 0.00 0.14 0.01 0.00 3 6 -0.05 -0.10 0.00 -0.05 -0.08 0.00 -0.06 0.01 0.00 4 6 0.05 0.10 0.00 -0.05 -0.08 0.00 -0.06 0.01 0.00 5 1 0.55 0.05 0.00 0.60 0.04 0.00 -0.31 0.07 0.00 6 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.34 -0.37 0.00 7 1 0.42 0.06 0.00 -0.34 -0.06 0.00 -0.35 0.03 0.00 8 1 -0.42 -0.06 0.00 -0.34 -0.06 0.00 -0.35 0.03 0.00 9 1 -0.55 -0.05 0.00 0.60 0.04 0.00 -0.31 0.07 0.00 10 1 0.01 0.02 0.00 0.01 0.01 0.00 -0.34 -0.37 0.00 16 17 18 AG BU AG Frequencies -- 1722.0881 1847.0840 1894.8826 Red. masses -- 1.2691 2.0669 2.9848 Frc consts -- 2.2174 4.1547 6.3143 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 0.04 0.00 2 6 -0.10 0.01 0.00 0.13 0.03 0.00 -0.24 -0.04 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 -0.13 0.08 0.00 0.36 -0.12 0.00 6 1 0.29 0.41 0.00 0.14 0.42 0.00 -0.07 -0.33 0.00 7 1 -0.39 0.08 0.00 0.46 -0.17 0.00 0.36 -0.16 0.00 8 1 0.39 -0.08 0.00 0.46 -0.17 0.00 -0.36 0.16 0.00 9 1 -0.29 0.03 0.00 -0.13 0.08 0.00 -0.36 0.12 0.00 10 1 -0.29 -0.41 0.00 0.14 0.42 0.00 0.07 0.33 0.00 19 20 21 BU AG AG Frequencies -- 3657.5713 3658.1275 3716.0508 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 0.08 0.69 0.00 6 1 -0.40 0.28 0.00 -0.40 0.28 0.00 -0.04 0.02 0.00 7 1 -0.07 -0.49 0.00 0.07 0.50 0.00 0.01 0.09 0.00 8 1 -0.07 -0.49 0.00 -0.07 -0.50 0.00 -0.01 -0.09 0.00 9 1 -0.01 -0.11 0.00 0.01 0.10 0.00 -0.08 -0.69 0.00 10 1 -0.40 0.28 0.00 0.40 -0.28 0.00 0.04 -0.02 0.00 22 23 24 BU BU AG Frequencies -- 3719.5318 3819.4730 3819.5201 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 0.06 0.00 -0.03 0.06 0.00 4 6 0.01 0.01 0.00 -0.03 0.06 0.00 0.03 -0.06 0.00 5 1 0.07 0.69 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 6 1 -0.04 0.03 0.00 0.42 -0.29 0.00 0.42 -0.29 0.00 7 1 -0.01 -0.10 0.00 -0.07 -0.48 0.00 0.07 0.48 0.00 8 1 -0.01 -0.10 0.00 -0.07 -0.48 0.00 -0.07 -0.48 0.00 9 1 0.07 0.69 0.00 -0.01 -0.03 0.00 0.01 0.03 0.00 10 1 -0.04 0.03 0.00 0.42 -0.29 0.00 -0.42 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 -- 43.28573 416.19985 459.48558 X 0.99995 -0.01002 0.00000 Y 0.01002 0.99995 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): 41.69368 4.33624 3.92774 Zero-point vibrational energy 254284.9 (Joules/Mol) 60.77555 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.77 465.78 793.32 823.46 1131.53 (Kelvin) 1337.21 1341.48 1438.09 1616.53 1641.19 1675.78 1981.79 2138.50 2148.72 2326.53 2477.70 2657.54 2726.31 5262.42 5263.22 5346.56 5351.57 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= -153.001833 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 0.207603D-32 -32.682767 -75.254853 Total V=0 0.734459D+12 11.865967 27.322400 Vib (Bot) 0.816291D-44 -44.088155 -101.516728 Vib (Bot) 1 0.126030D+01 0.100473 0.231347 Vib (Bot) 2 0.579376D+00 -0.237040 -0.545804 Vib (Bot) 3 0.284234D+00 -0.546323 -1.257956 Vib (Bot) 4 0.268286D+00 -0.571402 -1.315702 Vib (V=0) 0.288788D+01 0.460580 1.060524 Vib (V=0) 1 0.185586D+01 0.268544 0.618346 Vib (V=0) 2 0.126530D+01 0.102192 0.235305 Vib (V=0) 3 0.107514D+01 0.031466 0.072453 Vib (V=0) 4 0.106743D+01 0.028340 0.065254 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.162845D+05 4.211776 9.697972 butadiene high precision freqs of s0, S A orbitals. 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 -0.000039828 0.000115223 0.000000000 2 6 0.000039828 -0.000115223 0.000000000 3 6 0.000036895 -0.000030255 0.000000000 4 6 -0.000036895 0.000030255 0.000000000 5 1 0.000061230 0.000136417 0.000000000 6 1 0.000007266 0.000017195 0.000000000 7 1 0.000045838 0.000073735 0.000000000 8 1 -0.000045838 -0.000073735 0.000000000 9 1 -0.000061230 -0.000136417 0.000000000 10 1 -0.000007266 -0.000017195 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136417 RMS 0.000056205 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000040( 1) 0.000115( 11) 0.000000( 21) 2 C 0.000040( 2) -0.000115( 12) 0.000000( 22) 3 C 0.000037( 3) -0.000030( 13) 0.000000( 23) 4 C -0.000037( 4) 0.000030( 14) 0.000000( 24) 5 H 0.000061( 5) 0.000136( 15) 0.000000( 25) 6 H 0.000007( 6) 0.000017( 16) 0.000000( 26) 7 H 0.000046( 7) 0.000074( 17) 0.000000( 27) 8 H -0.000046( 8) -0.000074( 18) 0.000000( 28) 9 H -0.000061( 9) -0.000136( 19) 0.000000( 29) 10 H -0.000007( 10) -0.000017( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000136417 RMS 0.000056205 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.919304D+00 2 0.120810D+00 0.906765D+00 3 0.000000D+00 0.000000D+00 0.123829D+00 4 -0.233043D+00 0.981208D-01 0.000000D+00 0.919304D+00 5 0.981208D-01 -0.213931D+00 0.000000D+00 0.120810D+00 0.906765D+00 6 0.000000D+00 0.000000D+00 -0.559228D-01 0.000000D+00 0.000000D+00 7 -0.598443D-01 -0.105312D-01 0.000000D+00 -0.532507D+00 -0.184955D+00 8 0.139600D-01 0.210583D-01 0.000000D+00 -0.166329D+00 -0.245500D+00 9 0.000000D+00 0.000000D+00 0.374069D-02 0.000000D+00 0.000000D+00 10 -0.532507D+00 -0.184955D+00 0.000000D+00 -0.598443D-01 -0.105312D-01 11 -0.166329D+00 -0.245500D+00 0.000000D+00 0.139600D-01 0.210583D-01 12 0.000000D+00 0.000000D+00 -0.393924D-01 0.000000D+00 0.000000D+00 13 0.602819D-02 0.351419D-01 0.000000D+00 -0.840238D-01 -0.385761D-01 14 -0.702221D-02 -0.123968D-01 0.000000D+00 -0.412459D-01 -0.467128D+00 15 0.000000D+00 0.000000D+00 0.560984D-03 0.000000D+00 0.000000D+00 16 -0.219117D-02 -0.353245D-02 0.000000D+00 -0.189001D-01 0.245353D-01 17 -0.236150D-02 -0.281752D-02 0.000000D+00 -0.213627D-01 0.166474D-01 18 0.000000D+00 0.000000D+00 0.137358D-01 0.000000D+00 0.000000D+00 19 0.241138D-02 -0.402039D-01 0.000000D+00 0.276592D-02 -0.809860D-03 20 0.369922D-02 -0.474017D-02 0.000000D+00 0.173121D-02 0.204271D-02 21 0.000000D+00 0.000000D+00 0.336416D-03 0.000000D+00 0.000000D+00 22 0.276592D-02 -0.809860D-03 0.000000D+00 0.241138D-02 -0.402039D-01 23 0.173121D-02 0.204271D-02 0.000000D+00 0.369922D-02 -0.474017D-02 24 0.000000D+00 0.000000D+00 -0.804836D-02 0.000000D+00 0.000000D+00 25 -0.840238D-01 -0.385761D-01 0.000000D+00 0.602819D-02 0.351419D-01 26 -0.412459D-01 -0.467128D+00 0.000000D+00 -0.702221D-02 -0.123968D-01 27 0.000000D+00 0.000000D+00 -0.424216D-01 0.000000D+00 0.000000D+00 28 -0.189001D-01 0.245353D-01 0.000000D+00 -0.219117D-02 -0.353245D-02 29 -0.213627D-01 0.166474D-01 0.000000D+00 -0.236150D-02 -0.281752D-02 30 0.000000D+00 0.000000D+00 0.358181D-02 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.123829D+00 7 0.000000D+00 0.101736D+01 8 0.000000D+00 0.462546D-01 0.919753D+00 9 -0.393924D-01 0.000000D+00 0.000000D+00 0.990980D-01 10 0.000000D+00 0.794402D-02 0.721547D-02 0.000000D+00 0.101736D+01 11 0.000000D+00 0.721547D-02 -0.367924D-02 0.000000D+00 0.462546D-01 12 0.374069D-02 0.000000D+00 0.000000D+00 0.380334D-03 0.000000D+00 13 0.000000D+00 0.130157D-02 -0.418589D-01 0.000000D+00 0.308819D-02 14 0.000000D+00 0.513191D-02 -0.500339D-02 0.000000D+00 -0.210431D-02 15 -0.424216D-01 0.000000D+00 0.000000D+00 0.274101D-02 0.000000D+00 16 0.000000D+00 -0.346600D+00 0.186370D+00 0.000000D+00 -0.590036D-03 17 0.000000D+00 0.189642D+00 -0.217573D+00 0.000000D+00 -0.407809D-03 18 0.358181D-02 0.000000D+00 0.000000D+00 -0.323639D-01 0.000000D+00 19 0.000000D+00 0.529884D-04 0.545918D-04 0.000000D+00 -0.902089D-01 20 0.000000D+00 0.164713D-03 -0.232615D-03 0.000000D+00 -0.504105D-01 21 -0.804836D-02 0.000000D+00 0.000000D+00 0.163729D-03 0.000000D+00 22 0.000000D+00 -0.902089D-01 -0.471764D-01 0.000000D+00 0.529884D-04 23 0.000000D+00 -0.504105D-01 -0.472318D+00 0.000000D+00 0.164713D-03 24 0.336416D-03 0.000000D+00 0.000000D+00 -0.339513D-01 0.000000D+00 25 0.000000D+00 0.308819D-02 0.516367D-03 0.000000D+00 0.130157D-02 26 0.000000D+00 -0.210431D-02 0.209149D-02 0.000000D+00 0.513191D-02 27 0.560984D-03 0.000000D+00 0.000000D+00 -0.642199D-03 0.000000D+00 28 0.000000D+00 -0.590036D-03 0.993076D-03 0.000000D+00 -0.346600D+00 29 0.000000D+00 -0.407809D-03 0.140289D-02 0.000000D+00 0.189642D+00 30 0.137358D-01 0.000000D+00 0.000000D+00 0.226025D-03 0.000000D+00 11 12 13 14 15 11 0.919753D+00 12 0.000000D+00 0.990980D-01 13 0.516367D-03 0.000000D+00 0.825007D-01 14 0.209149D-02 0.000000D+00 0.437454D-01 0.480287D+00 15 0.000000D+00 -0.642199D-03 0.000000D+00 0.000000D+00 0.311477D-01 16 0.993076D-03 0.000000D+00 0.235324D-02 0.307354D-03 0.000000D+00 17 0.140289D-02 0.000000D+00 0.598147D-03 0.176895D-02 0.000000D+00 18 0.000000D+00 0.226025D-03 0.000000D+00 0.000000D+00 -0.970467D-02 19 -0.471764D-01 0.000000D+00 -0.743139D-04 0.321149D-03 0.000000D+00 20 -0.472318D+00 0.000000D+00 -0.238054D-03 0.598466D-04 0.000000D+00 21 0.000000D+00 -0.339513D-01 0.000000D+00 0.000000D+00 -0.305219D-03 22 0.545918D-04 0.000000D+00 -0.566581D-02 -0.734581D-03 0.000000D+00 23 -0.232615D-03 0.000000D+00 -0.878900D-03 0.215791D-03 0.000000D+00 24 0.000000D+00 0.163729D-03 0.000000D+00 0.000000D+00 0.158947D-01 25 -0.418589D-01 0.000000D+00 -0.568766D-02 0.187608D-02 0.000000D+00 26 -0.500339D-02 0.000000D+00 0.187608D-02 -0.244089D-04 0.000000D+00 27 0.000000D+00 0.274101D-02 0.000000D+00 0.000000D+00 0.262321D-02 28 0.186370D+00 0.000000D+00 0.179657D-03 -0.274909D-03 0.000000D+00 29 -0.217573D+00 0.000000D+00 -0.325904D-03 0.129567D-03 0.000000D+00 30 0.000000D+00 -0.323639D-01 0.000000D+00 0.000000D+00 0.106023D-03 16 17 18 19 20 16 0.355460D+00 17 -0.196949D+00 0.208739D+00 18 0.000000D+00 0.000000D+00 0.256662D-01 19 -0.103395D-04 0.654878D-04 0.000000D+00 0.801145D-01 20 -0.314030D-04 0.851149D-04 0.000000D+00 0.570753D-01 0.483166D+00 21 0.000000D+00 0.000000D+00 0.406512D-03 0.000000D+00 0.000000D+00 22 0.105711D-01 0.313550D-01 0.000000D+00 0.435210D-04 0.532920D-04 23 -0.111649D-01 -0.813965D-02 0.000000D+00 0.532920D-04 -0.139243D-03 24 0.000000D+00 0.000000D+00 -0.407495D-03 0.000000D+00 0.000000D+00 25 0.179657D-03 -0.325904D-03 0.000000D+00 -0.566581D-02 -0.878900D-03 26 -0.274909D-03 0.129567D-03 0.000000D+00 -0.734581D-03 0.215791D-03 27 0.000000D+00 0.000000D+00 0.106023D-03 0.000000D+00 0.000000D+00 28 -0.272455D-03 -0.253574D-03 0.000000D+00 0.105711D-01 -0.111649D-01 29 -0.253574D-03 -0.243008D-03 0.000000D+00 0.313550D-01 -0.813965D-02 30 0.000000D+00 0.000000D+00 -0.124623D-02 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.259850D-01 22 0.000000D+00 0.801145D-01 23 0.000000D+00 0.570753D-01 0.483166D+00 24 -0.740568D-04 0.000000D+00 0.000000D+00 0.259850D-01 25 0.000000D+00 -0.743139D-04 -0.238054D-03 0.000000D+00 0.825007D-01 26 0.000000D+00 0.321149D-03 0.598466D-04 0.000000D+00 0.437454D-01 27 0.158947D-01 0.000000D+00 0.000000D+00 -0.305219D-03 0.000000D+00 28 0.000000D+00 -0.103395D-04 -0.314030D-04 0.000000D+00 0.235324D-02 29 0.000000D+00 0.654878D-04 0.851149D-04 0.000000D+00 0.598147D-03 30 -0.407495D-03 0.000000D+00 0.000000D+00 0.406512D-03 0.000000D+00 26 27 28 29 30 26 0.480287D+00 27 0.000000D+00 0.311477D-01 28 0.307354D-03 0.000000D+00 0.355460D+00 29 0.176895D-02 0.000000D+00 -0.196949D+00 0.208739D+00 30 0.000000D+00 -0.970467D-02 0.000000D+00 0.000000D+00 0.256662D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.919304D+00 2 -0.233043D+00 0.919304D+00 3 -0.598443D-01 -0.532507D+00 0.101736D+01 4 -0.532507D+00 -0.598443D-01 0.794402D-02 0.101736D+01 5 0.602819D-02 -0.840238D-01 0.130157D-02 0.308819D-02 0.825007D-01 6 -0.219117D-02 -0.189001D-01 -0.346600D+00 -0.590036D-03 0.235324D-02 7 0.241138D-02 0.276592D-02 0.529884D-04 -0.902089D-01 -0.743139D-04 8 0.276592D-02 0.241138D-02 -0.902089D-01 0.529884D-04 -0.566581D-02 9 -0.840238D-01 0.602819D-02 0.308819D-02 0.130157D-02 -0.568766D-02 10 -0.189001D-01 -0.219117D-02 -0.590036D-03 -0.346600D+00 0.179657D-03 11 0.120810D+00 0.981208D-01 -0.105312D-01 -0.184955D+00 0.351419D-01 12 0.981208D-01 0.120810D+00 -0.184955D+00 -0.105312D-01 -0.385761D-01 13 0.139600D-01 -0.166329D+00 0.462546D-01 0.721547D-02 -0.418589D-01 14 -0.166329D+00 0.139600D-01 0.721547D-02 0.462546D-01 0.516367D-03 15 -0.702221D-02 -0.412459D-01 0.513191D-02 -0.210431D-02 0.437454D-01 16 -0.236150D-02 -0.213627D-01 0.189642D+00 -0.407809D-03 0.598147D-03 17 0.369922D-02 0.173121D-02 0.164713D-03 -0.504105D-01 -0.238054D-03 18 0.173121D-02 0.369922D-02 -0.504105D-01 0.164713D-03 -0.878900D-03 19 -0.412459D-01 -0.702221D-02 -0.210431D-02 0.513191D-02 0.187608D-02 20 -0.213627D-01 -0.236150D-02 -0.407809D-03 0.189642D+00 -0.325904D-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 0.355460D+00 7 -0.103395D-04 0.801145D-01 8 0.105711D-01 0.435210D-04 0.801145D-01 9 0.179657D-03 -0.566581D-02 -0.743139D-04 0.825007D-01 10 -0.272455D-03 0.105711D-01 -0.103395D-04 0.235324D-02 0.355460D+00 11 -0.353245D-02 -0.402039D-01 -0.809860D-03 -0.385761D-01 0.245353D-01 12 0.245353D-01 -0.809860D-03 -0.402039D-01 0.351419D-01 -0.353245D-02 13 0.186370D+00 0.545918D-04 -0.471764D-01 0.516367D-03 0.993076D-03 14 0.993076D-03 -0.471764D-01 0.545918D-04 -0.418589D-01 0.186370D+00 15 0.307354D-03 0.321149D-03 -0.734581D-03 0.187608D-02 -0.274909D-03 16 -0.196949D+00 0.654878D-04 0.313550D-01 -0.325904D-03 -0.253574D-03 17 -0.314030D-04 0.570753D-01 0.532920D-04 -0.878900D-03 -0.111649D-01 18 -0.111649D-01 0.532920D-04 0.570753D-01 -0.238054D-03 -0.314030D-04 19 -0.274909D-03 -0.734581D-03 0.321149D-03 0.437454D-01 0.307354D-03 20 -0.253574D-03 0.313550D-01 0.654878D-04 0.598147D-03 -0.196949D+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 0.906765D+00 12 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11:46:45 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 0.07500 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 1.71235 1.75556 Angle between quadratic step and forces= 48.85 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 1.18356 -0.00004 0.00000 -0.00010 -0.00009 1.18347 Y1 -0.75667 0.00012 0.00000 0.00006 0.00008 -0.75659 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.18356 0.00004 0.00000 0.00010 0.00009 -1.18347 Y2 0.75667 -0.00012 0.00000 -0.00006 -0.00008 0.75659 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.51791 0.00004 0.00000 0.00012 0.00013 -3.51778 Y3 -0.26595 -0.00003 0.00000 -0.00024 -0.00030 -0.26625 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.51791 -0.00004 0.00000 -0.00012 -0.00013 3.51778 Y4 0.26595 0.00003 0.00000 0.00024 0.00030 0.26625 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -0.96185 0.00006 0.00000 0.00051 0.00046 -0.96139 Y5 2.79241 0.00014 0.00000 0.00018 0.00017 2.79258 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -5.19932 0.00001 0.00000 0.00032 0.00030 -5.19901 Y6 0.89333 0.00002 0.00000 0.00008 -0.00001 0.89332 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 3.80437 0.00005 0.00000 0.00042 0.00038 3.80474 Y7 2.28874 0.00007 0.00000 0.00031 0.00038 2.28912 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -3.80437 -0.00005 0.00000 -0.00042 -0.00038 -3.80474 Y8 -2.28874 -0.00007 0.00000 -0.00031 -0.00038 -2.28912 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.96185 -0.00006 0.00000 -0.00051 -0.00046 0.96139 Y9 -2.79241 -0.00014 0.00000 -0.00018 -0.00017 -2.79258 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 5.19932 -0.00001 0.00000 -0.00032 -0.00030 5.19901 Y10 -0.89333 -0.00002 0.00000 -0.00008 0.00001 -0.89332 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.247418D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Dec 4 11:46:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) Test job not archived. 1\1\GINC-CX1-1-5-7\Freq\CASSCF\STO-3G\C4H6\CALLAN\04-Dec-2008\0\\#P CA S(4,4,nroot=2) STO-3G nosymm freq=hpmodes guess=read IOP(5/17=41000200 ,10/10=700007) IOP(5/97=100,10/97=100)\\butadiene high precision freqs of s0, SA orbitals.\\0,1\C,0.626313,-0.400413,0.\C,-0.626313,0.400413 ,0.\C,-1.861597,-0.140737,0.\C,1.861597,0.140737,0.\H,-0.508989,1.4776 8,0.\H,-2.751359,0.472728,0.\H,2.013185,1.211151,0.\H,-2.013185,-1.211 151,0.\H,0.508989,-1.47768,0.\H,2.751359,-0.472728,0.\\Version=AM64L-G 03RevD.02\HF=-153.1041467\RMSD=0.000e+00\RMSF=5.620e-05\ZeroPoint=0.09 6852\Thermal=0.10137\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.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 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R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 4 11:46:45 2008.