Entering Link 1 = C:\G03W\l1.exe PID= 204. 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 C.01, 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, 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: IA32W-G03RevC.01 3-Apr-2004 25-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Op timising Reactants and Products2\Hartree-Fock\Anti\Anti3\react_anti3_HF321G_freq .chk Default route: MaxDisk=2000MB ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11,27=262144000/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41074 0.64821 0. H -1.05959 0.66101 0.87134 H -1.05959 0.66101 -0.87134 C 0.41074 -0.64821 0. H 1.05959 -0.66101 -0.87134 H 1.05959 -0.66101 0.87134 C 0.41074 1.92007 0. H -0.17595 2.82297 0. C -0.41074 -1.92007 0. H 0.17595 -2.82297 0. C -1.72363 -2.01762 0. H -2.37143 -1.16285 0. H -2.20905 -2.97499 0. C 1.72363 2.01762 0. H 2.37143 1.16285 0. H 2.20905 2.97499 0. 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410737 0.648207 0.000000 2 1 0 -1.059588 0.661014 0.871338 3 1 0 -1.059588 0.661014 -0.871338 4 6 0 0.410737 -0.648207 0.000000 5 1 0 1.059588 -0.661014 -0.871338 6 1 0 1.059588 -0.661014 0.871338 7 6 0 0.410737 1.920071 0.000000 8 1 0 -0.175949 2.822969 0.000000 9 6 0 -0.410737 -1.920071 0.000000 10 1 0 0.175949 -2.822969 0.000000 11 6 0 -1.723633 -2.017620 0.000000 12 1 0 -2.371430 -1.162853 0.000000 13 1 0 -2.209051 -2.974994 0.000000 14 6 0 1.723633 2.017620 0.000000 15 1 0 2.371430 1.162853 0.000000 16 1 0 2.209051 2.974994 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086463 0.000000 3 H 1.086463 1.742676 0.000000 4 C 1.534766 2.152939 2.152939 0.000000 5 H 2.152939 3.045585 2.497732 1.086463 0.000000 6 H 2.152939 2.497732 3.045585 1.086463 1.742676 7 C 1.514087 2.122808 2.122808 2.568278 2.800399 8 H 2.187400 2.492809 2.492809 3.520407 3.797884 9 C 2.568278 2.800399 2.800399 1.514087 2.122808 10 H 3.520407 3.797884 3.797884 2.187400 2.492809 11 C 2.971587 2.894005 2.894005 2.535908 3.216509 12 H 2.669129 2.409699 2.409699 2.829366 3.575326 13 H 4.044937 3.911655 3.911655 3.503888 4.098504 14 C 2.535908 3.216509 3.216509 2.971587 2.894005 15 H 2.829366 3.575326 3.575326 2.669129 2.409699 16 H 3.503888 4.098504 4.098504 4.044937 3.911655 6 7 8 9 10 6 H 0.000000 7 C 2.800399 0.000000 8 H 3.797884 1.076767 0.000000 9 C 2.122808 3.927023 4.748848 0.000000 10 H 2.492809 4.748848 5.656894 1.076767 0.000000 11 C 3.216509 4.478945 5.081991 1.316515 2.063250 12 H 3.575326 4.152695 4.550485 2.101831 3.040580 13 H 4.098504 5.552022 6.144093 2.084897 2.389840 14 C 2.894005 1.316515 2.063250 4.478945 5.081991 15 H 2.409699 2.101831 3.040580 4.152695 4.550485 16 H 3.911655 2.084897 2.389840 5.552022 6.144093 11 12 13 14 15 11 C 0.000000 12 H 1.072505 0.000000 13 H 1.073404 1.819402 0.000000 14 C 5.307241 5.185070 6.355486 0.000000 15 H 5.185070 5.282388 6.172729 1.072505 0.000000 16 H 6.355486 6.172729 7.410936 1.073404 1.819402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410737 0.648207 0.000000 2 1 0 -1.059588 0.661014 0.871338 3 1 0 -1.059588 0.661014 -0.871338 4 6 0 0.410737 -0.648207 0.000000 5 1 0 1.059588 -0.661014 -0.871338 6 1 0 1.059588 -0.661014 0.871338 7 6 0 0.410737 1.920071 0.000000 8 1 0 -0.175949 2.822969 0.000000 9 6 0 -0.410737 -1.920071 0.000000 10 1 0 0.175949 -2.822969 0.000000 11 6 0 -1.723633 -2.017620 0.000000 12 1 0 -2.371430 -1.162853 0.000000 13 1 0 -2.209051 -2.974994 0.000000 14 6 0 1.723633 2.017620 0.000000 15 1 0 2.371430 1.162853 0.000000 16 1 0 2.209051 2.974994 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3619937 1.6764696 1.4872280 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1913198505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 29 8 8 29 NBsUse= 74 1.00D-06 NBFU= 29 8 8 29 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.689070338 A.U. after 11 cycles Convg = 0.5117D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4252374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 7.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4252566. There are 24 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 19 vectors were produced by pass 6. 5 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 169 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16866 -11.16842 -11.15613 Alpha occ. eigenvalues -- -11.15611 -1.10125 -1.05053 -0.97106 -0.88858 Alpha occ. eigenvalues -- -0.76702 -0.72470 -0.66170 -0.62849 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57495 -0.51286 -0.49862 -0.48708 Alpha occ. eigenvalues -- -0.45705 -0.36702 -0.35810 Alpha virt. eigenvalues -- 0.19331 0.19657 0.27683 0.28663 0.30994 Alpha virt. eigenvalues -- 0.32068 0.33550 0.34760 0.36341 0.38523 Alpha virt. eigenvalues -- 0.38793 0.40720 0.40769 0.52212 0.52841 Alpha virt. eigenvalues -- 0.58767 0.63458 0.89156 0.89316 0.92634 Alpha virt. eigenvalues -- 0.95011 0.98938 0.99537 1.06343 1.08505 Alpha virt. eigenvalues -- 1.08913 1.09255 1.11361 1.12394 1.12934 Alpha virt. eigenvalues -- 1.19949 1.26706 1.27509 1.32670 1.34247 Alpha virt. eigenvalues -- 1.35943 1.39658 1.39913 1.43190 1.46078 Alpha virt. eigenvalues -- 1.48574 1.51047 1.51830 1.63341 1.65238 Alpha virt. eigenvalues -- 1.73449 1.75687 2.00389 2.02911 2.21539 Alpha virt. eigenvalues -- 2.71071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433038 0.384243 0.384243 0.253877 -0.043981 -0.043981 2 H 0.384243 0.508595 -0.029626 -0.043981 0.003391 -0.002972 3 H 0.384243 -0.029626 0.508595 -0.043981 -0.002972 0.003391 4 C 0.253877 -0.043981 -0.043981 5.433038 0.384243 0.384243 5 H -0.043981 0.003391 -0.002972 0.384243 0.508595 -0.029626 6 H -0.043981 -0.002972 0.003391 0.384243 -0.029626 0.508595 7 C 0.277256 -0.048055 -0.048055 -0.068940 -0.000250 -0.000250 8 H -0.042498 -0.000712 -0.000712 0.002377 -0.000004 -0.000004 9 C -0.068940 -0.000250 -0.000250 0.277256 -0.048055 -0.048055 10 H 0.002377 -0.000004 -0.000004 -0.042498 -0.000712 -0.000712 11 C -0.005781 0.000899 0.000899 -0.070118 0.000961 0.000961 12 H 0.000771 0.000415 0.000415 -0.002790 0.000052 0.000052 13 H 0.000057 -0.000017 -0.000017 0.002532 -0.000051 -0.000051 14 C -0.070118 0.000961 0.000961 -0.005781 0.000899 0.000899 15 H -0.002790 0.000052 0.000052 0.000771 0.000415 0.000415 16 H 0.002532 -0.000051 -0.000051 0.000057 -0.000017 -0.000017 7 8 9 10 11 12 1 C 0.277256 -0.042498 -0.068940 0.002377 -0.005781 0.000771 2 H -0.048055 -0.000712 -0.000250 -0.000004 0.000899 0.000415 3 H -0.048055 -0.000712 -0.000250 -0.000004 0.000899 0.000415 4 C -0.068940 0.002377 0.277256 -0.042498 -0.070118 -0.002790 5 H -0.000250 -0.000004 -0.048055 -0.000712 0.000961 0.000052 6 H -0.000250 -0.000004 -0.048055 -0.000712 0.000961 0.000052 7 C 5.232581 0.404358 0.003223 -0.000038 0.000026 0.000024 8 H 0.404358 0.462460 -0.000038 0.000000 0.000003 0.000004 9 C 0.003223 -0.000038 5.232581 0.404358 0.547302 -0.051209 10 H -0.000038 0.000000 0.404358 0.462460 -0.044729 0.002247 11 C 0.000026 0.000003 0.547302 -0.044729 5.208939 0.399104 12 H 0.000024 0.000004 -0.051209 0.002247 0.399104 0.465852 13 H 0.000000 0.000000 -0.051213 -0.002738 0.397392 -0.022283 14 C 0.547302 -0.044729 0.000026 0.000003 -0.000006 -0.000001 15 H -0.051209 0.002247 0.000024 0.000004 -0.000001 0.000000 16 H -0.051213 -0.002738 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000057 -0.070118 -0.002790 0.002532 2 H -0.000017 0.000961 0.000052 -0.000051 3 H -0.000017 0.000961 0.000052 -0.000051 4 C 0.002532 -0.005781 0.000771 0.000057 5 H -0.000051 0.000899 0.000415 -0.000017 6 H -0.000051 0.000899 0.000415 -0.000017 7 C 0.000000 0.547302 -0.051209 -0.051213 8 H 0.000000 -0.044729 0.002247 -0.002738 9 C -0.051213 0.000026 0.000024 0.000000 10 H -0.002738 0.000003 0.000004 0.000000 11 C 0.397392 -0.000006 -0.000001 0.000000 12 H -0.022283 -0.000001 0.000000 0.000000 13 H 0.465036 0.000000 0.000000 0.000000 14 C 0.000000 5.208939 0.399104 0.397392 15 H 0.000000 0.399104 0.465852 -0.022283 16 H 0.000000 0.397392 -0.022283 0.465036 Mulliken atomic charges: 1 1 C -0.460304 2 H 0.227113 3 H 0.227113 4 C -0.460304 5 H 0.227113 6 H 0.227113 7 C -0.196759 8 H 0.219987 9 C -0.196759 10 H 0.219987 11 C -0.435850 12 H 0.207347 13 H 0.211353 14 C -0.435850 15 H 0.207347 16 H 0.211353 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006078 2 H 0.000000 3 H 0.000000 4 C -0.006078 5 H 0.000000 6 H 0.000000 7 C 0.023228 8 H 0.000000 9 C 0.023228 10 H 0.000000 11 C -0.017150 12 H 0.000000 13 H 0.000000 14 C -0.017150 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.054807 2 H -0.015707 3 H -0.015707 4 C 0.054807 5 H -0.015707 6 H -0.015707 7 C 0.063572 8 H -0.004909 9 C 0.063572 10 H -0.004909 11 C -0.161876 12 H 0.049005 13 H 0.030815 14 C -0.161876 15 H 0.049005 16 H 0.030815 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023394 2 H 0.000000 3 H 0.000000 4 C 0.023394 5 H 0.000000 6 H 0.000000 7 C 0.058663 8 H 0.000000 9 C 0.058663 10 H 0.000000 11 C -0.082057 12 H 0.000000 13 H 0.000000 14 C -0.082056 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 817.0871 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= -36.8771 YY= -37.3684 ZZ= -42.4127 XY= -1.2250 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0090 YY= 1.5176 ZZ= -3.5266 XY= -1.2250 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= -341.2099 YYYY= -667.1087 ZZZZ= -56.6891 XXXY= -147.3887 XXXZ= 0.0000 YYYX= -147.6148 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -165.5109 XXZZ= -75.1821 YYZZ= -147.1380 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -64.0363 N-N= 2.171913198505D+02 E-N=-9.725297426576D+02 KE= 2.312770479122D+02 Symmetry AG KE= 1.131458235382D+02 Symmetry BG KE= 4.002305989474D+00 Symmetry AU KE= 3.815193773521D+00 Symmetry BU KE= 1.103137246110D+02 Exact polarizability: 76.988 9.476 59.852 0.000 0.000 28.993 Approx polarizability: 68.989 2.714 44.809 0.000 0.000 27.077 Full mass-weighted force constant matrix: Low frequencies --- -16.4653 -5.8570 -2.3713 -0.0007 -0.0006 -0.0002 Low frequencies --- 80.9413 152.0834 168.3579 Diagonal vibrational polarizability: 0.7411948 0.6844384 5.7644016 Diagonal vibrational hyperpolarizability: 0.0000045 0.0000009 -0.0000005 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 AU BG Frequencies -- 80.9413 152.0834 168.3469 Red. masses -- 2.7636 1.7580 1.5324 Frc consts -- 0.0107 0.0240 0.0256 IR Inten -- 0.0337 0.0128 0.0000 Raman Activ -- 0.0000 0.0000 9.6784 Depolar (P) -- 0.0000 0.0000 0.7500 Depolar (U) -- 0.0000 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 -0.11 2 1 0.03 0.01 0.16 -0.11 -0.09 -0.21 -0.22 0.02 -0.28 3 1 -0.03 -0.01 0.16 0.11 0.09 -0.21 0.22 -0.02 -0.28 4 6 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 0.11 5 1 0.03 0.01 0.16 -0.11 -0.09 -0.21 0.22 -0.02 0.28 6 1 -0.03 -0.01 0.16 0.11 0.09 -0.21 -0.22 0.02 0.28 7 6 0.00 0.00 0.09 0.00 0.00 0.13 0.00 0.00 0.09 8 1 0.00 0.00 0.30 0.00 0.00 0.44 0.00 0.00 0.34 9 6 0.00 0.00 0.09 0.00 0.00 0.13 0.00 0.00 -0.09 10 1 0.00 0.00 0.30 0.00 0.00 0.44 0.00 0.00 -0.34 11 6 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 0.06 12 1 0.00 0.00 -0.45 0.00 0.00 -0.30 0.00 0.00 0.32 13 1 0.00 0.00 -0.27 0.00 0.00 0.23 0.00 0.00 -0.08 14 6 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 -0.06 15 1 0.00 0.00 -0.45 0.00 0.00 -0.30 0.00 0.00 -0.32 16 1 0.00 0.00 -0.27 0.00 0.00 0.23 0.00 0.00 0.08 4 5 6 BU AG BU Frequencies -- 201.6500 292.9995 567.9945 Red. masses -- 2.8936 3.7440 2.6613 Frc consts -- 0.0693 0.1894 0.5059 IR Inten -- 0.5869 0.0000 0.2491 Raman Activ -- 0.0000 4.0268 0.0000 Depolar (P) -- 0.7479 0.3584 0.5346 Depolar (U) -- 0.8558 0.5277 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.15 0.00 -0.09 -0.06 0.00 0.18 0.00 0.00 2 1 -0.12 0.20 0.01 -0.08 -0.14 0.00 0.16 -0.14 -0.01 3 1 -0.12 0.20 -0.01 -0.08 -0.14 0.00 0.16 -0.14 0.01 4 6 -0.13 0.15 0.00 0.09 0.06 0.00 0.18 0.00 0.00 5 1 -0.12 0.20 0.01 0.08 0.14 0.00 0.16 -0.14 -0.01 6 1 -0.12 0.20 -0.01 0.08 0.14 0.00 0.16 -0.14 0.01 7 6 0.05 0.05 0.00 -0.13 -0.08 0.00 -0.09 0.14 0.00 8 1 0.21 0.15 0.00 -0.05 -0.04 0.00 -0.12 0.11 0.00 9 6 0.05 0.05 0.00 0.13 0.08 0.00 -0.09 0.14 0.00 10 1 0.21 0.15 0.00 0.05 0.04 0.00 -0.12 0.11 0.00 11 6 0.07 -0.19 0.00 0.12 0.27 0.00 -0.09 -0.08 0.00 12 1 -0.08 -0.31 0.00 0.25 0.37 0.00 -0.36 -0.28 0.00 13 1 0.25 -0.28 0.00 -0.03 0.35 0.00 0.20 -0.24 0.00 14 6 0.07 -0.19 0.00 -0.12 -0.27 0.00 -0.09 -0.08 0.00 15 1 -0.08 -0.31 0.00 -0.25 -0.37 0.00 -0.36 -0.28 0.00 16 1 0.25 -0.28 0.00 0.03 -0.35 0.00 0.20 -0.24 0.00 7 8 9 AG AU BG Frequencies -- 614.3120 627.7372 628.0186 Red. masses -- 2.7375 1.1646 1.2424 Frc consts -- 0.6087 0.2704 0.2887 IR Inten -- 0.0000 31.1348 0.0000 Raman Activ -- 4.4275 0.0000 32.7810 Depolar (P) -- 0.4831 0.3111 0.7500 Depolar (U) -- 0.6514 0.4746 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 2 1 0.01 0.11 0.00 -0.26 -0.04 -0.19 0.17 0.10 0.11 3 1 0.01 0.11 0.00 0.26 0.04 -0.19 -0.17 -0.10 0.11 4 6 -0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.03 5 1 -0.01 -0.11 0.00 -0.26 -0.04 -0.19 -0.17 -0.10 -0.11 6 1 -0.01 -0.11 0.00 0.26 0.04 -0.19 0.17 0.10 -0.11 7 6 -0.04 0.25 0.00 0.00 0.00 0.08 0.00 0.00 -0.10 8 1 -0.01 0.27 0.00 0.00 0.00 -0.21 0.00 0.00 0.23 9 6 0.04 -0.25 0.00 0.00 0.00 0.08 0.00 0.00 0.10 10 1 0.01 -0.27 0.00 0.00 0.00 -0.21 0.00 0.00 -0.23 11 6 0.03 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 12 1 0.34 0.25 0.00 0.00 0.00 0.26 0.00 0.00 0.30 13 1 -0.33 0.19 0.00 0.00 0.00 -0.41 0.00 0.00 -0.49 14 6 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 15 1 -0.34 -0.25 0.00 0.00 0.00 0.26 0.00 0.00 -0.30 16 1 0.33 -0.19 0.00 0.00 0.00 -0.41 0.00 0.00 0.49 10 11 12 AU BU AG Frequencies -- 876.6420 957.7490 958.1282 Red. masses -- 1.2828 2.9959 3.2266 Frc consts -- 0.5808 1.6191 1.7452 IR Inten -- 0.6892 2.5944 0.0000 Raman Activ -- 0.0000 0.0000 16.5070 Depolar (P) -- 0.5337 0.0000 0.1795 Depolar (U) -- 0.6959 0.0000 0.3044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.13 0.19 0.00 0.28 0.07 0.00 2 1 -0.34 0.21 -0.18 0.12 0.23 -0.01 0.23 0.25 -0.03 3 1 0.34 -0.21 -0.18 0.12 0.23 0.01 0.23 0.25 0.03 4 6 0.00 0.00 0.08 0.13 0.19 0.00 -0.28 -0.07 0.00 5 1 -0.34 0.21 -0.18 0.12 0.23 -0.01 -0.23 -0.25 0.03 6 1 0.34 -0.21 -0.18 0.12 0.23 0.01 -0.23 -0.25 -0.03 7 6 0.00 0.00 -0.07 -0.03 -0.15 0.00 -0.03 -0.08 0.00 8 1 0.00 0.00 0.06 0.01 -0.13 0.00 -0.25 -0.23 0.00 9 6 0.00 0.00 -0.07 -0.03 -0.15 0.00 0.03 0.08 0.00 10 1 0.00 0.00 0.06 0.01 -0.13 0.00 0.25 0.23 0.00 11 6 0.00 0.00 0.00 -0.09 -0.08 0.00 0.10 0.02 0.00 12 1 0.00 0.00 -0.14 0.18 0.14 0.00 0.19 0.08 0.00 13 1 0.00 0.00 0.28 -0.45 0.09 0.00 0.08 0.04 0.00 14 6 0.00 0.00 0.00 -0.09 -0.08 0.00 -0.10 -0.02 0.00 15 1 0.00 0.00 -0.14 0.18 0.14 0.00 -0.19 -0.08 0.00 16 1 0.00 0.00 0.28 -0.45 0.09 0.00 -0.08 -0.04 0.00 13 14 15 AG BG AU Frequencies -- 1066.2086 1103.7375 1110.0433 Red. masses -- 2.1293 1.2852 1.2610 Frc consts -- 1.4261 0.9225 0.9155 IR Inten -- 0.0000 0.0000 148.1510 Raman Activ -- 8.1499 1.4055 0.0000 Depolar (P) -- 0.7480 0.7500 0.0000 Depolar (U) -- 0.8558 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.20 0.00 0.00 0.00 0.04 0.00 0.00 0.00 2 1 -0.08 0.26 0.00 -0.09 -0.04 -0.03 -0.01 0.00 0.00 3 1 -0.08 0.26 0.00 0.09 0.04 -0.03 0.01 0.00 0.00 4 6 0.07 -0.20 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 5 1 0.08 -0.26 0.00 0.09 0.04 0.03 -0.01 0.00 0.00 6 1 0.08 -0.26 0.00 -0.09 -0.04 0.03 0.01 0.00 0.00 7 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 8 1 0.21 0.12 0.00 0.00 0.00 0.14 0.00 0.00 -0.19 9 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 10 1 -0.21 -0.12 0.00 0.00 0.00 -0.14 0.00 0.00 -0.19 11 6 0.04 0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.11 12 1 -0.23 -0.16 0.00 0.00 0.00 -0.51 0.00 0.00 -0.57 13 1 0.39 -0.12 0.00 0.00 0.00 -0.44 0.00 0.00 -0.35 14 6 -0.04 -0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 15 1 0.23 0.16 0.00 0.00 0.00 0.51 0.00 0.00 -0.57 16 1 -0.39 0.12 0.00 0.00 0.00 0.44 0.00 0.00 -0.35 16 17 18 BG AU BG Frequencies -- 1151.2101 1166.3374 1194.0992 Red. masses -- 1.1658 1.1460 1.7538 Frc consts -- 0.9103 0.9185 1.4734 IR Inten -- 0.0000 4.5484 0.0000 Raman Activ -- 0.4333 0.0000 9.5736 Depolar (P) -- 0.7500 0.3180 0.7500 Depolar (U) -- 0.8571 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.12 2 1 -0.21 -0.10 -0.07 0.00 -0.10 0.01 -0.29 -0.06 -0.10 3 1 0.21 0.10 -0.07 0.00 0.10 0.01 0.29 0.06 -0.10 4 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.12 5 1 0.21 0.10 0.07 0.00 -0.10 0.01 0.29 0.06 0.10 6 1 -0.21 -0.10 0.07 0.00 0.10 0.01 -0.29 -0.06 0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.13 8 1 0.00 0.00 -0.43 0.00 0.00 -0.55 0.00 0.00 0.47 9 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.13 10 1 0.00 0.00 0.43 0.00 0.00 -0.55 0.00 0.00 -0.47 11 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.06 12 1 0.00 0.00 0.32 0.00 0.00 -0.17 0.00 0.00 0.03 13 1 0.00 0.00 -0.30 0.00 0.00 0.38 0.00 0.00 0.22 14 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.06 15 1 0.00 0.00 -0.32 0.00 0.00 -0.17 0.00 0.00 -0.03 16 1 0.00 0.00 0.30 0.00 0.00 0.38 0.00 0.00 -0.22 19 20 21 BU AG AU Frequencies -- 1198.9457 1255.8008 1360.2151 Red. masses -- 1.2623 1.7380 1.1526 Frc consts -- 1.0691 1.6149 1.2565 IR Inten -- 5.6758 0.0000 1.8162 Raman Activ -- 0.0000 2.6546 0.0000 Depolar (P) -- 0.7493 0.6449 0.2947 Depolar (U) -- 0.8567 0.7841 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.10 -0.06 0.00 0.00 0.00 -0.05 2 1 -0.01 -0.21 0.00 0.09 -0.21 -0.01 0.10 0.48 0.02 3 1 -0.01 -0.21 0.00 0.09 -0.21 0.01 -0.10 -0.48 0.02 4 6 -0.01 -0.02 0.00 -0.10 0.06 0.00 0.00 0.00 -0.05 5 1 -0.01 -0.21 0.00 -0.09 0.21 0.01 0.10 0.48 0.02 6 1 -0.01 -0.21 0.00 -0.09 0.21 -0.01 -0.10 -0.48 0.02 7 6 -0.01 0.08 0.00 -0.02 0.11 0.00 0.00 0.00 0.06 8 1 0.27 0.27 0.00 0.19 0.24 0.00 0.00 0.00 -0.10 9 6 -0.01 0.08 0.00 0.02 -0.11 0.00 0.00 0.00 0.06 10 1 0.27 0.27 0.00 -0.19 -0.24 0.00 0.00 0.00 -0.10 11 6 0.00 -0.07 0.00 0.01 0.09 0.00 0.00 0.00 -0.01 12 1 0.31 0.17 0.00 -0.31 -0.17 0.00 0.00 0.00 0.01 13 1 -0.34 0.11 0.00 0.37 -0.10 0.00 0.00 0.00 -0.03 14 6 0.00 -0.07 0.00 -0.01 -0.09 0.00 0.00 0.00 -0.01 15 1 0.31 0.17 0.00 0.31 0.17 0.00 0.00 0.00 0.01 16 1 -0.34 0.11 0.00 -0.37 0.10 0.00 0.00 0.00 -0.03 22 23 24 BU BG AG Frequencies -- 1447.5627 1465.0457 1480.7416 Red. masses -- 1.4655 1.0853 1.2600 Frc consts -- 1.8092 1.3724 1.6277 IR Inten -- 10.5148 0.0000 0.0000 Raman Activ -- 0.0000 19.0760 39.0062 Depolar (P) -- 0.3500 0.7500 0.4398 Depolar (U) -- 0.5185 0.8571 0.6109 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 2 1 0.01 0.43 -0.01 0.08 -0.49 0.01 -0.05 0.09 -0.02 3 1 0.01 0.43 0.01 -0.08 0.49 0.01 -0.05 0.09 0.02 4 6 0.02 -0.10 0.00 0.00 0.00 0.05 0.02 0.00 0.00 5 1 0.01 0.43 -0.01 -0.08 0.49 -0.01 0.05 -0.09 0.02 6 1 0.01 0.43 0.01 0.08 -0.49 -0.01 0.05 -0.09 -0.02 7 6 -0.01 0.08 0.00 0.00 0.00 -0.03 -0.04 0.06 0.00 8 1 -0.22 -0.05 0.00 0.00 0.00 0.04 -0.55 -0.27 0.00 9 6 -0.01 0.08 0.00 0.00 0.00 0.03 0.04 -0.06 0.00 10 1 -0.22 -0.05 0.00 0.00 0.00 -0.04 0.55 0.27 0.00 11 6 0.01 -0.05 0.00 0.00 0.00 0.00 -0.06 0.05 0.00 12 1 0.18 0.08 0.00 0.00 0.00 0.02 -0.29 -0.11 0.00 13 1 -0.13 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.06 -0.05 0.00 15 1 0.18 0.08 0.00 0.00 0.00 -0.02 0.29 0.11 0.00 16 1 -0.13 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 25 26 27 BU AG BU Frequencies -- 1480.9093 1529.4556 1616.3215 Red. masses -- 1.2590 1.5232 1.2044 Frc consts -- 1.6268 2.0993 1.8538 IR Inten -- 1.9693 0.0000 4.3071 Raman Activ -- 0.0000 11.6073 0.0000 Depolar (P) -- 0.6999 0.5140 0.3948 Depolar (U) -- 0.8235 0.6790 0.5661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.03 0.14 0.00 -0.02 0.00 0.00 2 1 0.03 0.19 0.01 0.00 -0.47 -0.01 0.02 -0.05 0.02 3 1 0.03 0.19 -0.01 0.00 -0.47 0.01 0.02 -0.05 -0.02 4 6 0.01 -0.05 0.00 -0.03 -0.14 0.00 -0.02 0.00 0.00 5 1 0.03 0.19 0.01 0.00 0.47 0.01 0.02 -0.05 0.02 6 1 0.03 0.19 -0.01 0.00 0.47 -0.01 0.02 -0.05 -0.02 7 6 0.04 -0.03 0.00 -0.02 -0.03 0.00 0.08 0.04 0.00 8 1 0.51 0.28 0.00 -0.09 -0.07 0.00 -0.16 -0.13 0.00 9 6 0.04 -0.03 0.00 0.02 0.03 0.00 0.08 0.04 0.00 10 1 0.51 0.28 0.00 0.09 0.07 0.00 -0.16 -0.13 0.00 11 6 -0.07 0.04 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.25 -0.09 0.00 -0.05 -0.03 0.00 -0.34 -0.26 0.00 13 1 -0.05 0.02 0.00 -0.13 0.04 0.00 -0.46 0.21 0.00 14 6 -0.07 0.04 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 15 1 -0.25 -0.09 0.00 0.05 0.03 0.00 -0.34 -0.26 0.00 16 1 -0.05 0.02 0.00 0.13 -0.04 0.00 -0.46 0.21 0.00 28 29 30 AG BU AG Frequencies -- 1618.3040 1649.3643 1651.2949 Red. masses -- 1.1865 1.0925 1.0663 Frc consts -- 1.8308 1.7511 1.7131 IR Inten -- 0.0000 10.2776 0.0000 Raman Activ -- 38.4152 0.0000 10.1473 Depolar (P) -- 0.6406 0.0000 0.7143 Depolar (U) -- 0.7809 0.0000 0.8334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 2 1 0.15 -0.08 0.14 0.39 0.00 0.31 0.36 0.03 0.28 3 1 0.15 -0.08 -0.14 0.39 0.00 -0.31 0.36 0.03 -0.28 4 6 0.04 -0.01 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 5 1 -0.15 0.08 -0.14 0.39 0.00 0.31 -0.36 -0.03 -0.28 6 1 -0.15 0.08 0.14 0.39 0.00 -0.31 -0.36 -0.03 0.28 7 6 0.07 0.03 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 8 1 -0.18 -0.14 0.00 -0.02 -0.01 0.00 0.03 0.03 0.00 9 6 -0.07 -0.03 0.00 0.00 0.00 0.00 0.03 0.01 0.00 10 1 0.18 0.14 0.00 -0.02 -0.01 0.00 -0.03 -0.03 0.00 11 6 -0.02 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 12 1 0.30 0.23 0.00 0.04 0.04 0.00 -0.16 -0.12 0.00 13 1 0.40 -0.19 0.00 0.04 -0.03 0.00 -0.18 0.09 0.00 14 6 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 15 1 -0.30 -0.23 0.00 0.04 0.04 0.00 0.16 0.12 0.00 16 1 -0.40 0.19 0.00 0.04 -0.03 0.00 0.18 -0.09 0.00 31 32 33 BU AG AG Frequencies -- 1856.3238 1861.1791 3189.6912 Red. masses -- 3.7113 3.9224 1.0574 Frc consts -- 7.5350 8.0053 6.3388 IR Inten -- 26.6668 0.0000 0.0000 Raman Activ -- 0.0000 29.5211 174.3415 Depolar (P) -- 0.3629 0.1228 0.1316 Depolar (U) -- 0.5326 0.2187 0.2326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 2 1 -0.09 -0.11 -0.05 -0.08 -0.10 -0.03 -0.28 0.00 0.41 3 1 -0.09 -0.11 0.05 -0.08 -0.10 0.03 -0.28 0.00 -0.41 4 6 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 5 1 -0.09 -0.11 -0.05 0.08 0.10 0.03 0.28 0.00 -0.41 6 1 -0.09 -0.11 0.05 0.08 0.10 -0.03 0.28 0.00 0.41 7 6 0.25 0.06 0.00 0.26 0.06 0.00 0.00 0.00 0.00 8 1 -0.13 -0.23 0.00 -0.15 -0.26 0.00 0.03 -0.04 0.00 9 6 0.25 0.06 0.00 -0.26 -0.06 0.00 0.00 0.00 0.00 10 1 -0.13 -0.23 0.00 0.15 0.26 0.00 -0.03 0.04 0.00 11 6 -0.24 -0.03 0.00 0.24 0.03 0.00 0.00 0.00 0.00 12 1 0.19 0.34 0.00 -0.18 -0.33 0.00 0.01 -0.02 0.00 13 1 0.19 -0.28 0.00 -0.18 0.27 0.00 0.00 0.01 0.00 14 6 -0.24 -0.03 0.00 -0.24 -0.03 0.00 0.00 0.00 0.00 15 1 0.19 0.34 0.00 0.18 0.33 0.00 -0.01 0.02 0.00 16 1 0.19 -0.28 0.00 0.18 -0.27 0.00 0.00 -0.01 0.00 34 35 36 BU BG AU Frequencies -- 3196.4985 3208.2730 3232.5738 Red. masses -- 1.0579 1.1005 1.1033 Frc consts -- 6.3685 6.6739 6.7926 IR Inten -- 29.6181 0.0000 42.1803 Raman Activ -- 0.0000 134.6434 0.0000 Depolar (P) -- 0.2554 0.7500 0.4623 Depolar (U) -- 0.0000 0.8571 0.6323 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.07 2 1 -0.28 0.00 0.41 -0.30 0.00 0.39 -0.30 0.01 0.39 3 1 -0.28 0.00 -0.41 0.30 0.00 0.39 0.30 -0.01 0.39 4 6 0.05 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.07 5 1 -0.28 0.00 0.41 0.30 0.00 -0.39 -0.30 0.01 0.39 6 1 -0.28 0.00 -0.41 -0.30 0.00 -0.39 0.30 -0.01 0.39 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 BU AG BU Frequencies -- 3304.2457 3304.5260 3328.6367 Red. masses -- 1.0802 1.0796 1.0730 Frc consts -- 6.9484 6.9460 7.0046 IR Inten -- 39.1024 0.0000 17.1327 Raman Activ -- 0.0000 106.8734 0.0000 Depolar (P) -- 0.3406 0.5861 0.6975 Depolar (U) -- 0.5081 0.7391 0.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 0.00 0.02 -0.02 0.00 0.02 0.01 0.00 -0.01 3 1 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.00 0.02 0.02 0.00 -0.02 0.01 0.00 -0.01 6 1 -0.02 0.00 -0.02 0.02 0.00 0.02 0.01 0.00 0.01 7 6 0.03 -0.04 0.00 0.03 -0.04 0.00 -0.02 0.02 0.00 8 1 -0.35 0.54 0.00 -0.35 0.54 0.00 0.14 -0.22 0.00 9 6 0.03 -0.04 0.00 -0.03 0.04 0.00 -0.02 0.02 0.00 10 1 -0.35 0.54 0.00 0.35 -0.54 0.00 0.14 -0.22 0.00 11 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.05 0.01 0.00 12 1 -0.07 0.09 0.00 0.07 -0.10 0.00 -0.27 0.37 0.00 13 1 -0.11 -0.23 0.00 0.12 0.24 0.00 -0.21 -0.43 0.00 14 6 0.01 0.01 0.00 0.01 0.01 0.00 0.05 0.01 0.00 15 1 -0.07 0.09 0.00 -0.07 0.10 0.00 -0.27 0.37 0.00 16 1 -0.11 -0.23 0.00 -0.12 -0.24 0.00 -0.21 -0.43 0.00 40 41 42 AG BU AG Frequencies -- 3329.0014 3395.9441 3396.0461 Red. masses -- 1.0732 1.1134 1.1132 Frc consts -- 7.0073 7.5653 7.5641 IR Inten -- 0.0000 44.7980 0.0000 Raman Activ -- 287.5082 0.0000 107.0467 Depolar (P) -- 0.1238 0.0000 0.6709 Depolar (U) -- 0.2203 0.0000 0.8031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 3 1 0.02 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 6 1 -0.02 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 7 6 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.15 -0.22 0.00 0.05 -0.07 0.00 0.05 -0.08 0.00 9 6 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.15 0.22 0.00 0.05 -0.07 0.00 -0.05 0.08 0.00 11 6 -0.05 -0.01 0.00 -0.01 0.07 0.00 0.01 -0.07 0.00 12 1 0.27 -0.37 0.00 0.32 -0.42 0.00 -0.32 0.42 0.00 13 1 0.21 0.42 0.00 -0.21 -0.40 0.00 0.21 0.40 0.00 14 6 0.05 0.01 0.00 -0.01 0.07 0.00 -0.01 0.07 0.00 15 1 -0.27 0.37 0.00 0.32 -0.42 0.00 0.32 -0.42 0.00 16 1 -0.21 -0.42 0.00 -0.21 -0.40 0.00 -0.21 -0.40 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 158.840191076.512941213.49332 X 0.49804 0.86715 0.00000 Y 0.86715 -0.49804 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.54529 0.08046 0.07138 Rotational constants (GHZ): 11.36199 1.67647 1.48723 Zero-point vibrational energy 402394.7 (Joules/Mol) 96.17464 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 116.46 218.81 242.21 290.13 421.56 (Kelvin) 817.22 883.86 903.17 903.58 1261.29 1377.99 1378.53 1534.03 1588.03 1597.10 1656.33 1678.10 1718.04 1725.01 1806.82 1957.04 2082.72 2107.87 2130.45 2130.70 2200.54 2325.52 2328.38 2373.06 2375.84 2670.83 2677.82 4589.25 4599.04 4615.98 4650.95 4754.07 4754.47 4789.16 4789.68 4886.00 4886.15 Zero-point correction= 0.153264 (Hartree/Particle) Thermal correction to Energy= 0.160087 Thermal correction to Enthalpy= 0.161031 Thermal correction to Gibbs Free Energy= 0.123131 Sum of electronic and zero-point Energies= -231.535806 Sum of electronic and thermal Energies= -231.528983 Sum of electronic and thermal Enthalpies= -231.528039 Sum of electronic and thermal Free Energies= -231.565939 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.456 23.324 79.767 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.454 Vibrational 98.679 17.363 15.184 Vibration 1 0.600 1.962 3.868 Vibration 2 0.619 1.900 2.646 Vibration 3 0.625 1.881 2.454 Vibration 4 0.639 1.838 2.118 Vibration 5 0.688 1.687 1.457 Vibration 6 0.924 1.100 0.508 Vibration 7 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.231038D-56 -56.636316 -130.409937 Total V=0 0.724608D+14 13.860103 31.914067 Vib (Bot) 0.969531D-69 -69.013438 -158.909314 Vib (Bot) 1 0.254398D+01 0.405515 0.933732 Vib (Bot) 2 0.133247D+01 0.124657 0.287033 Vib (Bot) 3 0.119773D+01 0.078359 0.180428 Vib (Bot) 4 0.988193D+00 -0.005158 -0.011877 Vib (Bot) 5 0.651603D+00 -0.186017 -0.428320 Vib (Bot) 6 0.271499D+00 -0.566231 -1.303795 Vib (Bot) 7 0.239484D+00 -0.620724 -1.429269 Vib (V=0) 0.304075D+02 1.482981 3.414690 Vib (V=0) 1 0.309265D+01 0.490331 1.129030 Vib (V=0) 2 0.192319D+01 0.284022 0.653986 Vib (V=0) 3 0.179791D+01 0.254767 0.586622 Vib (V=0) 4 0.160749D+01 0.206147 0.474671 Vib (V=0) 5 0.132133D+01 0.121012 0.278640 Vib (V=0) 6 0.106896D+01 0.028960 0.066683 Vib (V=0) 7 0.105439D+01 0.023003 0.052966 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.815314D+05 4.911325 11.308744 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155712 -0.000011822 0.000000000 2 1 -0.000058746 0.000015000 0.000208127 3 1 -0.000058746 0.000015000 -0.000208127 4 6 -0.000155712 0.000011822 0.000000000 5 1 0.000058746 -0.000015000 -0.000208127 6 1 0.000058746 -0.000015000 0.000208127 7 6 0.000007327 -0.000000991 0.000000000 8 1 -0.000007710 0.000012819 0.000000000 9 6 -0.000007327 0.000000991 0.000000000 10 1 0.000007710 -0.000012819 0.000000000 11 6 0.000030544 0.000000187 0.000000000 12 1 -0.000004552 0.000002722 0.000000000 13 1 -0.000001327 0.000000201 0.000000000 14 6 -0.000030544 -0.000000187 0.000000000 15 1 0.000004552 -0.000002722 0.000000000 16 1 0.000001327 -0.000000201 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208127 RMS 0.000070597 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000156( 1) -0.000012( 17) 0.000000( 33) 2 H -0.000059( 2) 0.000015( 18) 0.000208( 34) 3 H -0.000059( 3) 0.000015( 19) -0.000208( 35) 4 C -0.000156( 4) 0.000012( 20) 0.000000( 36) 5 H 0.000059( 5) -0.000015( 21) -0.000208( 37) 6 H 0.000059( 6) -0.000015( 22) 0.000208( 38) 7 C 0.000007( 7) -0.000001( 23) 0.000000( 39) 8 H -0.000008( 8) 0.000013( 24) 0.000000( 40) 9 C -0.000007( 9) 0.000001( 25) 0.000000( 41) 10 H 0.000008( 10) -0.000013( 26) 0.000000( 42) 11 C 0.000031( 11) 0.000000( 27) 0.000000( 43) 12 H -0.000005( 12) 0.000003( 28) 0.000000( 44) 13 H -0.000001( 13) 0.000000( 29) 0.000000( 45) 14 C -0.000031( 14) 0.000000( 30) 0.000000( 46) 15 H 0.000005( 15) -0.000003( 31) 0.000000( 47) 16 H 0.000001( 16) 0.000000( 32) 0.000000( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000208127 RMS 0.000070597 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 --- 0.00065 0.00165 0.00167 0.00432 0.01117 Eigenvalues --- 0.02018 0.02285 0.03115 0.04291 0.04307 Eigenvalues --- 0.05935 0.06189 0.06616 0.06639 0.07469 Eigenvalues --- 0.08328 0.09276 0.10899 0.13417 0.13715 Eigenvalues --- 0.15086 0.15178 0.17608 0.21691 0.22042 Eigenvalues --- 0.25270 0.26857 0.28188 0.35089 0.47969 Eigenvalues --- 0.51130 0.66670 0.72887 0.82595 0.83059 Eigenvalues --- 0.83966 0.88509 0.93001 1.05920 1.05945 Eigenvalues --- 1.69448 1.70550 Angle between quadratic step and forces= 45.02 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.77618 0.00016 0.00000 0.00006 0.00006 -0.77612 Y1 1.22493 -0.00001 0.00000 0.00006 0.00006 1.22499 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.00233 -0.00006 0.00000 0.00031 0.00031 -2.00203 Y2 1.24914 0.00001 0.00000 0.00028 0.00028 1.24941 Z2 1.64659 0.00021 0.00000 0.00084 0.00084 1.64743 X3 -2.00233 -0.00006 0.00000 0.00031 0.00031 -2.00203 Y3 1.24914 0.00001 0.00000 0.00028 0.00028 1.24941 Z3 -1.64659 -0.00021 0.00000 -0.00084 -0.00084 -1.64743 X4 0.77618 -0.00016 0.00000 -0.00006 -0.00006 0.77612 Y4 -1.22493 0.00001 0.00000 -0.00006 -0.00006 -1.22499 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.00233 0.00006 0.00000 -0.00031 -0.00031 2.00203 Y5 -1.24914 -0.00001 0.00000 -0.00028 -0.00028 -1.24941 Z5 -1.64659 -0.00021 0.00000 -0.00084 -0.00084 -1.64743 X6 2.00233 0.00006 0.00000 -0.00031 -0.00031 2.00203 Y6 -1.24914 -0.00001 0.00000 -0.00028 -0.00028 -1.24941 Z6 1.64659 0.00021 0.00000 0.00084 0.00084 1.64743 X7 0.77618 0.00001 0.00000 0.00004 0.00003 0.77621 Y7 3.62841 0.00000 0.00000 0.00009 0.00009 3.62850 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -0.33250 -0.00001 0.00000 -0.00005 -0.00006 -0.33256 Y8 5.33464 0.00001 0.00000 0.00007 0.00007 5.33471 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -0.77618 -0.00001 0.00000 -0.00004 -0.00003 -0.77621 Y9 -3.62841 0.00000 0.00000 -0.00009 -0.00009 -3.62850 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.33250 0.00001 0.00000 0.00005 0.00006 0.33256 Y10 -5.33464 -0.00001 0.00000 -0.00007 -0.00007 -5.33471 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -3.25720 0.00003 0.00000 0.00000 0.00001 -3.25719 Y11 -3.81275 0.00000 0.00000 -0.00013 -0.00014 -3.81289 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.48135 0.00000 0.00000 -0.00003 -0.00002 -4.48138 Y12 -2.19747 0.00000 0.00000 -0.00013 -0.00014 -2.19762 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 -4.17450 0.00000 0.00000 0.00000 0.00001 -4.17449 Y13 -5.62192 0.00000 0.00000 -0.00013 -0.00014 -5.62207 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X14 3.25720 -0.00003 0.00000 0.00000 -0.00001 3.25719 Y14 3.81275 0.00000 0.00000 0.00013 0.00014 3.81289 Z14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X15 4.48135 0.00000 0.00000 0.00003 0.00002 4.48138 Y15 2.19747 0.00000 0.00000 0.00013 0.00014 2.19762 Z15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X16 4.17450 0.00000 0.00000 0.00000 -0.00001 4.17449 Y16 5.62192 0.00000 0.00000 0.00013 0.00014 5.62207 Z16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000836 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-3.303593D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|25-Nov-2015|0||# FREQ RHF/3-2 1G GEOM=CONNECTIVITY||Title Card Required||0,1|C,-0.41073731,0.6482066 3,0.|H,-1.05958835,0.66101382,0.87133799|H,-1.05958835,0.66101382,-0.8 7133799|C,0.41073731,-0.64820663,0.|H,1.05958835,-0.66101382,-0.871337 99|H,1.05958835,-0.66101382,0.87133799|C,0.41073731,1.92007103,0.|H,-0 .17594925,2.82296923,0.|C,-0.41073731,-1.92007103,0.|H,0.17594925,-2.8 2296923,0.|C,-1.72363337,-2.01761989,0.|H,-2.37142979,-1.16285268,0.|H ,-2.2090507,-2.97499408,0.|C,1.72363337,2.01761989,0.|H,2.37142979,1.1 6285268,0.|H,2.2090507,2.97499408,0.||Version=IA32W-G03RevC.01|State=1 -AG|HF=-231.6890703|RMSD=5.117e-009|RMSF=7.060e-005|Dipole=0.,0.,0.|Di poleDeriv=-0.0184345,-0.037532,0.,0.0400785,-0.0079624,0.,0.,0.,0.1908 173,-0.0273384,0.0153932,0.0942863,-0.0494277,0.0301135,-0.0034343,0.0 954303,0.0045439,-0.0498951,-0.0273384,0.0153932,-0.0942863,-0.0494277 ,0.0301135,0.0034343,-0.0954303,-0.0045439,-0.0498951,-0.0184346,-0.03 7532,0.,0.0400785,-0.0079624,0.,0.,0.,0.1908174,-0.0273384,0.0153932,0 .0942863,-0.0494277,0.0301135,-0.0034343,0.0954303,0.0045439,-0.049895 1,-0.0273384,0.0153932,-0.0942863,-0.0494277,0.0301135,0.0034343,-0.09 54303,-0.0045439,-0.0498951,0.1961976,0.0134285,0.,0.0687853,0.193688, 0.,0.,0.,-0.1991703,-0.0187443,0.0535068,0.,0.0427427,-0.1378087,0.,0. ,0.,0.1418267,0.1961977,0.0134285,0.,0.0687853,0.193688,0.,0.,0.,-0.19 91703,-0.0187443,0.0535068,0.,0.0427427,-0.1378087,0.,0.,0.,0.1418267, -0.1427087,-0.0623925,0.,-0.0431261,0.0289991,0.,0.,0.,-0.3719186,0.02 79168,0.0765422,0.,0.0871908,-0.04556,0.,0.,0.,0.1646571,0.0104498,-0. 0743394,0.,-0.0968158,-0.0915831,0.,0.,0.,0.1735779,-0.1427087,-0.0623 925,0.,-0.043126,0.0289991,0.,0.,0.,-0.3719186,0.0279169,0.0765422,0., 0.0871907,-0.04556,0.,0.,0.,0.1646571,0.0104498,-0.0743394,0.,-0.09681 58,-0.091583,0.,0.,0.,0.1735779|Polar=76.9881842,9.476475,59.8515842,0 .,0.,28.9931147|PolarDeriv=4.1815746,1.4845446,-4.4624755,-0.0000006,0 .,4.2873789,0.5540721,-1.6280838,2.3437499,-0.0000002,0.,-0.0493362,-0 .0000002,-0.0000004,0.0000001,6.5867476,0.4112197,0.0000002,-4.5177169 ,-0.3555448,0.10314,2.4510513,-0.0168132,-1.7323485,-0.0515239,-1.1764 202,-0.3292788,0.0144689,1.9299525,0.071268,1.9213743,0.3448563,1.0954 572,-3.584133,0.0781373,4.7682354,-4.5177165,-0.355545,0.10314,-2.4510 506,0.0168133,-1.7323486,-0.0515228,-1.1764206,-0.3292789,-0.0144684,- 1.9299525,0.071268,-1.9213734,-0.3448563,-1.0954571,-3.5841324,0.07813 72,-4.7682354,-4.1815715,-1.4845435,4.462476,0.0000002,0.,-4.2873788,- 0.5540714,1.6280862,-2.3437488,-0.0000002,0.,0.0493362,0.0000014,0.000 0008,0.0000002,-6.5867469,-0.4112197,0.,4.5177167,0.3555448,-0.1031401 ,-2.4510517,0.0168132,1.7323485,0.0515227,1.1764205,0.329279,-0.014468 8,-1.9299526,-0.071268,-1.9213729,-0.3448563,-1.095457,3.5841324,-0.07 81373,-4.7682353,4.5177168,0.3555448,-0.10314,2.4510518,-0.0168132,1.7 323485,0.0515229,1.1764203,0.3292789,0.0144688,1.9299525,-0.071268,1.9 213729,0.3448563,1.0954571,3.584133,-0.0781372,4.7682353,-10.0305925,- 3.6658272,2.4729348,-0.0000002,0.0000002,-0.1290619,-1.9890804,2.16089 53,-1.2992109,-0.0000002,0.,0.7260332,0.,0.0000006,0.0000003,-7.573378 4,-0.9484198,0.,-3.1065099,2.1769688,-2.8479624,0.,0.,-0.1759506,1.226 7773,-3.2490774,7.1866892,-0.0000001,0.,0.237034,0.,-0.0000003,-0.0000 006,0.0168838,2.0704309,0.,10.0305951,3.6658272,-2.4729349,-0.0000003, 0.0000003,0.1290619,1.9890779,-2.1608976,1.2992099,-0.0000004,0.,-0.72 60331,-0.0000012,0.0000004,0.0000001,7.5733778,0.94842,0.,3.1065106,-2 .1769692,2.8479621,0.,0.,0.1759506,-1.226776,3.2490772,-7.1866893,-0.0 000002,0.,-0.237034,0.0000002,-0.0000002,-0.0000006,-0.0168837,-2.0704 309,0.,-10.1752558,-2.8484887,1.8972626,0.0000002,-0.0000002,-0.057583 4,-0.7938283,2.6521377,1.148946,0.,0.,0.2997108,-0.0000001,-0.0000004, -0.0000001,-8.0401022,-1.7553525,0.,-4.5798569,1.551688,-1.5235741,-0. 0000002,0.,-0.0234382,1.6199537,-2.6854613,3.4461214,0.0000002,-0.0000 001,0.2880156,0.,0.,0.,-0.2588805,1.4105271,0.,-4.0494613,-2.8274758,- 2.4472744,0.,0.,0.0627531,-2.3636342,-4.5583894,-7.4271427,0.,0.000000 1,-0.350826,0.,0.0000002,-0.0000001,-0.3267845,-1.7590279,0.,10.175248 7,2.8484878,-1.8972628,0.0000004,-0.0000002,0.0575834,0.7938316,-2.652 1376,-1.148946,-0.0000001,0.,-0.2997109,-0.0000004,0.0000002,-0.000000 2,8.040102,1.7553523,0.,4.5798568,-1.5516877,1.5235744,-0.0000002,0.,0 .0234382,-1.6199531,2.6854624,-3.4461213,0.0000002,-0.0000001,-0.28801 55,0.0000004,0.,0.,0.2588801,-1.4105272,0.,4.0494621,2.827476,2.447274 4,0.,0.,-0.0627531,2.3636318,4.5583884,7.4271424,0.,0.0000001,0.350826 ,0.,0.,0.,0.3267849,1.759028,0.|HyperPolar=-0.0000144,-0.0000047,-0.00 00119,-0.0000158,0.,0.0000018,-0.000001,-0.0000003,-0.0000009,-0.00000 04|PG=C02H [SGH(C6H6),X(H4)]|NImag=0||0.58813439,-0.00459966,0.5004968 9,0.,0.,0.63399906,-0.15020950,0.00386126,0.13157408,0.16775067,0.0020 4429,-0.05721664,0.00035088,-0.00045707,0.06893042,0.13018807,-0.00288 427,-0.23649178,-0.14556464,0.00224175,0.25773770,-0.15020950,0.003861 26,-0.13157407,0.01482980,0.00009532,0.01916360,0.16775067,0.00204430, -0.05721664,-0.00035088,0.00009532,-0.00048830,-0.00025582,-0.00045707 ,0.06893042,-0.13018808,0.00288427,-0.23649178,-0.01916360,0.00025582, -0.02804786,0.14556464,-0.00224175,0.25773770,-0.13132270,0.04205984,0 .,-0.01402301,0.02146604,-0.00099880,-0.01402301,0.02146604,0.00099880 ,0.58813439,0.04205984,-0.14852962,0.,0.00134388,-0.00299664,-0.000096 33,0.00134388,-0.00299664,0.00009633,-0.00459966,0.50049689,0.,0.,-0.0 9331779,0.01829798,-0.02899128,0.00107785,-0.01829798,0.02899128,0.001 07785,0.,0.,0.63399906,-0.01402301,0.00134388,0.01829798,-0.00199889,0 .00343001,-0.00051172,-0.00006483,-0.00071747,-0.00012397,-0.15020950, 0.00386126,0.13157407,0.16775067,0.02146604,-0.00299664,-0.02899128,0. 00343001,-0.00549584,0.00033933,-0.00071747,0.00125599,0.00039953,0.00 204430,-0.05721664,0.00035088,-0.00045707,0.06893042,-0.00099880,-0.00 009633,0.00107785,-0.00051172,0.00033933,0.00145183,0.00012397,-0.0003 9953,0.00088918,0.13018808,-0.00288427,-0.23649178,-0.14556464,0.00224 175,0.25773770,-0.01402301,0.00134388,-0.01829798,-0.00006483,-0.00071 747,0.00012397,-0.00199889,0.00343001,0.00051172,-0.15020950,0.0038612 6,-0.13157408,0.01482980,0.00009532,0.01916360,0.16775067,0.02146604,- 0.00299664,0.02899128,-0.00071747,0.00125599,-0.00039953,0.00343001,-0 .00549584,-0.00033933,0.00204429,-0.05721664,-0.00035088,0.00009532,-0 .00048830,-0.00025582,-0.00045707,0.06893042,0.00099880,0.00009633,0.0 0107785,-0.00012397,0.00039953,0.00088918,0.00051172,-0.00033933,0.001 45183,-0.13018807,0.00288427,-0.23649178,-0.01916360,0.00025582,-0.028 04786,0.14556464,-0.00224175,0.25773770,-0.13344429,-0.04486916,0.,-0. 01833943,-0.02453683,-0.00150144,-0.01833943,-0.02453683,0.00150144,0. 01693119,0.01883194,0.,0.00043145,0.00072104,0.00027497,0.00043145,0.0 0072104,-0.00027497,0.99708917,-0.03811361,-0.17774513,0.,-0.00245913, -0.00125120,0.00016308,-0.00245913,-0.00125120,-0.00016308,-0.02001689 ,-0.03266464,0.,-0.00112579,0.00133357,-0.00002588,-0.00112579,0.00133 357,0.00002588,-0.03336022,0.62386606,0.,0.,-0.09018437,0.01796118,0.0 2860856,0.00354394,-0.01796118,-0.02860856,0.00354394,0.,0.,-0.0012361 9,-0.00039902,-0.00012149,0.00010649,0.00039902,0.00012149,0.00010649, 0.,0.,0.19287064,0.01197000,-0.01975752,0.,0.00079338,0.00101542,0.000 11456,0.00079338,0.00101542,-0.00011456,-0.00300627,-0.00287445,0.,-0. 00001299,-0.00001289,-0.00026909,-0.00001299,-0.00001289,0.00026909,-0 .15429176,0.12972022,0.,0.16837951,0.01810955,-0.02338578,0.,-0.000171 88,0.00061242,0.00095749,-0.00017188,0.00061242,-0.00095749,-0.0059609 0,-0.00226674,0.,0.00001608,0.00022673,-0.00018973,0.00001608,0.000226 73,0.00018973,0.13646956,-0.27489902,0.,-0.14321462,0.29236377,0.,0.,0 .00408087,-0.00060366,-0.00050378,0.00020208,0.00060366,0.00050378,0.0 0020208,0.,0.,0.00158924,-0.00016769,0.00028346,-0.00004556,0.00016769 ,-0.00028346,-0.00004556,0.,0.,-0.05380419,0.,0.,0.03322514,0.01693119 ,0.01883194,0.,0.00043145,0.00072104,0.00027497,0.00043145,0.00072104, -0.00027497,-0.13344429,-0.04486916,0.,-0.01833943,-0.02453683,-0.0015 0144,-0.01833943,-0.02453683,0.00150144,-0.00559821,0.00521758,0.,0.00 098795,0.00161727,0.,0.99708917,-0.02001689,-0.03266464,0.,-0.00112579 ,0.00133357,-0.00002588,-0.00112579,0.00133357,0.00002588,-0.03811361, -0.17774513,0.,-0.00245913,-0.00125120,0.00016308,-0.00245913,-0.00125 120,-0.00016308,0.00521758,-0.00326954,0.,-0.00083482,-0.00097469,0.,- 0.03336022,0.62386606,0.,0.,-0.00123619,-0.00039902,-0.00012149,0.0001 0649,0.00039902,0.00012149,0.00010649,0.,0.,-0.09018437,0.01796118,0.0 2860856,0.00354394,-0.01796118,-0.02860856,0.00354394,0.,0.,0.00067822 ,0.,0.,0.00029673,0.,0.,0.19287064,-0.00300627,-0.00287445,0.,-0.00001 299,-0.00001289,-0.00026909,-0.00001299,-0.00001289,0.00026909,0.01197 000,-0.01975752,0.,0.00079338,0.00101542,0.00011456,0.00079338,0.00101 542,-0.00011456,0.00098795,-0.00083482,0.,-0.00020974,-0.00033607,0.,- 0.15429176,0.12972022,0.,0.16837951,-0.00596090,-0.00226674,0.,0.00001 608,0.00022673,-0.00018973,0.00001608,0.00022673,0.00018973,0.01810955 ,-0.02338578,0.,-0.00017188,0.00061242,0.00095749,-0.00017188,0.000612 42,-0.00095749,0.00161727,-0.00097469,0.,-0.00033607,-0.00054650,0.,0. 13646956,-0.27489902,0.,-0.14321462,0.29236377,0.,0.,0.00158924,-0.000 16769,0.00028346,-0.00004556,0.00016769,-0.00028346,-0.00004556,0.,0., 0.00408087,-0.00060366,-0.00050378,0.00020208,0.00060366,0.00050378,0. 00020208,0.,0.,0.00029673,0.,0.,-0.00004030,0.,0.,-0.05380419,0.,0.,0. 03322514,0.00010998,0.00047268,0.,0.00038910,-0.00106511,0.00075442,0. 00038910,-0.00106511,-0.00075442,-0.01807766,-0.00404224,0.,0.00088166 ,-0.00048545,-0.00077362,0.00088166,-0.00048545,0.00077362,-0.00055763 ,0.00064673,0.,0.00004796,0.00000895,0.,-0.65197093,-0.03105035,0.,-0. 02110064,-0.00522922,0.,0.99420720,-0.00210240,0.00143842,0.,-0.000135 78,-0.00041171,-0.00044425,-0.00013578,-0.00041170,0.00044425,-0.03596 709,0.00359078,0.,-0.00298006,-0.00389451,0.00007676,-0.00298006,-0.00 389451,-0.00007676,-0.00040526,0.00024851,0.,0.00006637,-0.00011761,0. ,-0.03564955,-0.14450545,0.,0.03698100,0.00532415,0.,0.01769779,0.7227 3746,0.,0.,-0.00122899,-0.00042997,-0.00005344,0.00034641,0.00042998,0 .00005344,0.00034641,0.,0.,0.01067281,-0.00018611,-0.00087361,-0.00028 895,0.00018611,0.00087361,-0.00028895,0.,0.,0.00039992,0.,0.,-0.000063 13,0.,0.,-0.07277184,0.,0.,0.01055260,0.,0.,0.14806372,-0.00070277,-0. 00042862,0.,0.00000073,-0.00062970,-0.00068600,0.00000073,-0.00062970, 0.00068600,0.00161979,0.00088817,0.,0.00017818,-0.00001172,-0.00003475 ,0.00017818,-0.00001172,0.00003474,0.00047069,-0.00065520,0.,-0.000005 00,0.00003481,0.,-0.01857773,0.03593058,0.,-0.00536183,-0.00115310,0., -0.17749911,0.13941028,0.,0.18778874,-0.00131706,-0.00131488,0.,-0.000 75451,-0.00076040,0.00024957,-0.00075452,-0.00076040,-0.00024957,0.000 09867,-0.00024786,0.,0.00024042,0.00007601,-0.00002507,0.00024042,0.00 007600,0.00002507,-0.00052936,0.00035515,0.,0.00005096,0.00008047,0.,- 0.00345665,0.00714018,0.,-0.00144619,0.00105472,0.,0.14850835,-0.26559 969,0.,-0.15977780,0.28008039,0.,0.,0.00080604,-0.00023824,-0.00085091 ,-0.00028222,0.00023824,0.00085091,-0.00028222,0.,0.,-0.00968017,0.001 29268,0.00113789,0.00016470,-0.00129268,-0.00113789,0.00016470,0.,0.,- 0.00066480,0.,0.,0.00007183,0.,0.,0.00913324,0.,0.,0.01435335,0.,0.,-0 .04863734,0.,0.,0.03011570,-0.00009158,0.00099870,0.,0.00010807,-0.000 08218,-0.00033688,0.00010807,-0.00008218,0.00033688,-0.00365506,0.0029 1004,0.,-0.00071440,-0.00077370,0.00005735,-0.00071440,-0.00077370,-0. 00005735,0.00022632,-0.00023193,0.,-0.00001571,-0.00009137,0.,-0.01544 880,-0.04008222,0.,0.00104477,0.00005674,0.,-0.12756198,-0.11412075,0. ,0.01169089,0.01897395,0.,0.13492112,0.00002861,-0.00002681,0.,-0.0000 0339,0.00014451,0.00033671,-0.00000339,0.00014451,-0.00033671,0.000760 26,0.00108191,0.,-0.00018187,-0.00006443,-0.00004380,-0.00018187,-0.00 006443,0.00004380,-0.00017124,0.00033144,0.,-0.00000233,-0.00004604,0. ,0.00393667,0.00195239,0.,-0.00035761,0.00173497,0.,-0.12358499,-0.314 16305,0.,-0.01337192,-0.02002637,0.,0.13326520,0.32922621,0.,0.,-0.000 01631,0.00003026,0.00011573,0.00003642,-0.00003026,-0.00011574,0.00003 642,0.,0.,0.01534366,-0.00176754,-0.00233844,-0.00040022,0.00176754,0. 00233844,-0.00040022,0.,0.,0.00010493,0.,0.,-0.00001419,0.,0.,0.007876 85,0.,0.,-0.01056099,0.,0.,-0.04708967,0.,0.,0.00467595,0.,0.,0.030446 17,-0.01807766,-0.00404224,0.,0.00088166,-0.00048545,-0.00077362,0.000 88166,-0.00048545,0.00077362,0.00010998,0.00047268,0.,0.00038910,-0.00 106511,0.00075442,0.00038910,-0.00106511,-0.00075442,-0.65197093,-0.03 105035,0.,-0.02110064,-0.00522922,0.,-0.00055763,0.00064673,0.,0.00004 796,0.00000895,0.,-0.00020223,-0.00019483,0.,0.00010397,-0.00004209,0. ,-0.00004048,-0.00008967,0.,0.99420720,-0.03596709,0.00359078,0.,-0.00 298006,-0.00389451,0.00007676,-0.00298006,-0.00389451,-0.00007676,-0.0 0210240,0.00143842,0.,-0.00013578,-0.00041170,-0.00044425,-0.00013578, -0.00041171,0.00044425,-0.03564955,-0.14450545,0.,0.03698100,0.0053241 5,0.,-0.00040526,0.00024851,0.,0.00006637,-0.00011761,0.,-0.00019483,- 0.00000040,0.,0.00040191,-0.00013828,0.,0.00011421,-0.00020243,0.,0.01 769779,0.72273746,0.,0.,0.01067281,-0.00018611,-0.00087361,-0.00028895 ,0.00018611,0.00087361,-0.00028895,0.,0.,-0.00122899,-0.00042998,-0.00 005344,0.00034641,0.00042997,0.00005344,0.00034641,0.,0.,-0.07277184,0 .,0.,0.01055260,0.,0.,0.00039992,0.,0.,-0.00006313,0.,0.,0.00007223,0. ,0.,0.00001565,0.,0.,-0.00010091,0.,0.,0.14806372,0.00161979,0.0008881 7,0.,0.00017818,-0.00001172,-0.00003474,0.00017818,-0.00001172,0.00003 475,-0.00070277,-0.00042862,0.,0.00000073,-0.00062970,-0.00068600,0.00 000073,-0.00062970,0.00068600,-0.01857773,0.03593058,0.,-0.00536183,-0 .00115310,0.,0.00047069,-0.00065520,0.,-0.00000500,0.00003481,0.,0.000 10397,0.00040191,0.,0.00001146,-0.00001093,0.,0.00010310,0.00001465,0. ,-0.17749911,0.13941028,0.,0.18778874,0.00009867,-0.00024786,0.,0.0002 4042,0.00007600,-0.00002507,0.00024042,0.00007601,0.00002507,-0.001317 06,-0.00131488,0.,-0.00075452,-0.00076040,0.00024957,-0.00075451,-0.00 076040,-0.00024957,-0.00345665,0.00714018,0.,-0.00144619,0.00105472,0. ,-0.00052936,0.00035515,0.,0.00005096,0.00008047,0.,-0.00004209,-0.000 13828,0.,-0.00001093,-0.00001753,0.,-0.00002366,0.00000249,0.,0.148508 35,-0.26559969,0.,-0.15977780,0.28008039,0.,0.,-0.00968017,0.00129268, 0.00113789,0.00016470,-0.00129268,-0.00113789,0.00016470,0.,0.,0.00080 604,-0.00023824,-0.00085091,-0.00028222,0.00023824,0.00085091,-0.00028 222,0.,0.,0.00913324,0.,0.,0.01435335,0.,0.,-0.00066480,0.,0.,0.000071 83,0.,0.,0.00001565,0.,0.,-0.00004844,0.,0.,0.00009403,0.,0.,-0.048637 34,0.,0.,0.03011570,-0.00365506,0.00291004,0.,-0.00071440,-0.00077370, 0.00005735,-0.00071440,-0.00077370,-0.00005735,-0.00009158,0.00099870, 0.,0.00010807,-0.00008218,-0.00033688,0.00010807,-0.00008218,0.0003368 8,-0.01544880,-0.04008222,0.,0.00104477,0.00005674,0.,0.00022632,-0.00 023193,0.,-0.00001571,-0.00009137,0.,-0.00004048,0.00011421,0.,0.00010 310,-0.00002366,0.,0.00004007,-0.00005713,0.,-0.12756198,-0.11412075,0 .,0.01169089,0.01897395,0.,0.13492112,0.00076026,0.00108191,0.,-0.0001 8187,-0.00006443,-0.00004380,-0.00018187,-0.00006443,0.00004380,0.0000 2861,-0.00002681,0.,-0.00000339,0.00014451,0.00033671,-0.00000339,0.00 014451,-0.00033671,0.00393667,0.00195239,0.,-0.00035761,0.00173497,0., -0.00017124,0.00033144,0.,-0.00000233,-0.00004604,0.,-0.00008967,-0.00 020243,0.,0.00001465,0.00000249,0.,-0.00005713,-0.00002485,0.,-0.12358 499,-0.31416305,0.,-0.01337192,-0.02002637,0.,0.13326520,0.32922621,0. ,0.,0.01534366,-0.00176754,-0.00233844,-0.00040022,0.00176754,0.002338 44,-0.00040022,0.,0.,-0.00001631,0.00003026,0.00011574,0.00003642,-0.0 0003026,-0.00011573,0.00003642,0.,0.,0.00787685,0.,0.,-0.01056099,0.,0 .,0.00010493,0.,0.,-0.00001419,0.,0.,-0.00010091,0.,0.,0.00009403,0.,0 .,-0.00003192,0.,0.,-0.04708967,0.,0.,0.00467595,0.,0.,0.03044617||-0. 00015571,0.00001182,0.,0.00005875,-0.00001500,-0.00020813,0.00005875,- 0.00001500,0.00020813,0.00015571,-0.00001182,0.,-0.00005875,0.00001500 ,0.00020813,-0.00005875,0.00001500,-0.00020813,-0.00000733,0.00000099, 0.,0.00000771,-0.00001282,0.,0.00000733,-0.00000099,0.,-0.00000771,0.0 0001282,0.,-0.00003054,-0.00000019,0.,0.00000455,-0.00000272,0.,0.0000 0133,-0.00000020,0.,0.00003054,0.00000019,0.,-0.00000455,0.00000272,0. ,-0.00000133,0.00000020,0.|||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Nov 25 03:57:25 2015.