Entering Link 1 = C:\G03W\l1.exe PID= 2112. 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\Anti4\react_anti4_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 0.53134 0.81664 -0.07635 H 0.20529 1.24214 -1.02148 H 0.41976 1.60107 0.66889 C -0.40379 -0.3575 0.28382 H -0.33 -1.12761 -0.47527 H -0.08405 -0.78748 1.22833 C -1.83421 0.11069 0.40253 H -2.03007 0.80669 1.20067 C 1.99836 0.46124 -0.182 H 2.63842 1.29036 -0.43195 C -2.81308 -0.25744 -0.39636 H -3.8126 0.11495 -0.2763 H -2.65593 -0.9493 -1.20345 C 2.53711 -0.7266 -0.00372 H 3.59525 -0.87762 -0.10249 H 1.95953 -1.5954 0.24557 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 0.531339 0.816640 -0.076355 2 1 0 0.205293 1.242141 -1.021479 3 1 0 0.419758 1.601070 0.668894 4 6 0 -0.403791 -0.357502 0.283818 5 1 0 -0.330001 -1.127609 -0.475270 6 1 0 -0.084046 -0.787475 1.228332 7 6 0 -1.834209 0.110691 0.402532 8 1 0 -2.030071 0.806695 1.200674 9 6 0 1.998363 0.461243 -0.182004 10 1 0 2.638417 1.290363 -0.431952 11 6 0 -2.813079 -0.257440 -0.396358 12 1 0 -3.812596 0.114947 -0.276304 13 1 0 -2.655926 -0.949303 -1.203452 14 6 0 2.537110 -0.726599 -0.003721 15 1 0 3.595246 -0.877623 -0.102490 16 1 0 1.959529 -1.595399 0.245568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086562 0.000000 3 H 1.087739 1.741318 0.000000 4 C 1.543633 2.152590 2.159287 0.000000 5 H 2.163595 2.490100 3.052366 1.083847 0.000000 6 H 2.157334 3.043799 2.504384 1.085919 1.754550 7 C 2.514660 2.732683 2.715243 1.509766 2.136953 8 H 2.862119 3.181891 2.629731 2.200174 3.072549 9 C 1.513151 2.128290 2.124906 2.580248 2.834031 10 H 2.188754 2.503989 2.496167 3.533103 3.828834 11 C 3.527206 3.427841 3.878151 2.505458 2.632318 12 H 4.404784 4.239020 4.584188 3.486674 3.702972 13 H 3.814126 3.608617 4.412473 2.763026 2.443761 14 C 2.531793 3.217007 3.217706 2.977887 2.933171 15 H 3.501248 4.102405 4.101546 4.051180 3.950826 16 H 2.821576 3.568527 3.573165 2.668170 2.445482 6 7 8 9 10 6 H 0.000000 7 C 2.133476 0.000000 8 H 2.515781 1.076946 0.000000 9 C 2.807984 3.892708 4.273104 0.000000 10 H 3.806017 4.700253 4.969325 1.076840 0.000000 11 C 3.219965 1.316029 2.072678 4.869541 5.667078 12 H 4.120726 2.091615 2.416066 5.822032 6.559070 13 H 3.543208 2.092365 3.042210 4.969447 5.800120 14 C 2.896916 4.469287 4.965954 1.316435 2.064408 15 H 3.913618 5.541732 6.014928 2.085407 2.392536 16 H 2.407232 4.162671 4.753861 2.100976 3.040977 11 12 13 14 15 11 C 0.000000 12 H 1.073368 0.000000 13 H 1.074603 1.824861 0.000000 14 C 5.385053 6.411027 5.334470 0.000000 15 H 6.444968 7.476064 6.347788 1.073413 0.000000 16 H 4.997999 6.042769 4.880525 1.072640 1.819867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531339 0.816640 -0.076355 2 1 0 0.205293 1.242141 -1.021479 3 1 0 0.419758 1.601070 0.668894 4 6 0 -0.403791 -0.357502 0.283818 5 1 0 -0.330001 -1.127609 -0.475270 6 1 0 -0.084046 -0.787475 1.228332 7 6 0 -1.834209 0.110691 0.402532 8 1 0 -2.030071 0.806695 1.200674 9 6 0 1.998363 0.461243 -0.182004 10 1 0 2.638417 1.290363 -0.431952 11 6 0 -2.813079 -0.257440 -0.396358 12 1 0 -3.812596 0.114947 -0.276304 13 1 0 -2.655926 -0.949303 -1.203452 14 6 0 2.537110 -0.726599 -0.003721 15 1 0 3.595246 -0.877623 -0.102490 16 1 0 1.959529 -1.595399 0.245568 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476935 1.5419481 1.4521101 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 215.3694512796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 4495564. SCF Done: E(RHF) = -231.690970534 A.U. after 12 cycles Convg = 0.3022D-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= 4252182. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 8.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 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= 4252374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 18 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 56.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10020 -1.05219 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65814 -0.64114 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56299 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36353 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30168 Alpha virt. eigenvalues -- 0.31643 0.33334 0.34886 0.37020 0.37758 Alpha virt. eigenvalues -- 0.38552 0.40317 0.42087 0.51826 0.52919 Alpha virt. eigenvalues -- 0.60227 0.61153 0.87163 0.89733 0.92708 Alpha virt. eigenvalues -- 0.96657 0.97534 0.99315 1.03590 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09916 1.11737 1.12618 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20396 1.29478 1.33210 1.33786 Alpha virt. eigenvalues -- 1.36370 1.39250 1.39777 1.40970 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49759 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73420 1.76180 1.99739 2.08577 2.22870 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454848 0.381408 0.384068 0.243065 -0.042654 -0.049098 2 H 0.381408 0.503690 -0.027955 -0.043927 -0.002017 0.003379 3 H 0.384068 -0.027955 0.515683 -0.044981 0.003087 -0.001966 4 C 0.243065 -0.043927 -0.044981 5.442628 0.391876 0.385751 5 H -0.042654 -0.002017 0.003087 0.391876 0.493000 -0.024285 6 H -0.049098 0.003379 -0.001966 0.385751 -0.024285 0.505964 7 C -0.087204 0.000277 -0.000281 0.281969 -0.048459 -0.046814 8 H -0.000212 0.000202 0.001523 -0.040232 0.002181 -0.000627 9 C 0.270230 -0.046856 -0.048975 -0.065717 -0.000168 0.000399 10 H -0.041559 -0.000704 -0.000779 0.002252 -0.000008 -0.000012 11 C 0.000864 0.000935 0.000220 -0.080883 0.001750 0.001044 12 H -0.000070 -0.000011 0.000000 0.002644 0.000056 -0.000061 13 H 0.000070 0.000070 0.000004 -0.001941 0.002216 0.000060 14 C -0.070843 0.000891 0.001085 -0.004996 0.000924 0.000796 15 H 0.002538 -0.000050 -0.000052 0.000052 -0.000016 -0.000017 16 H -0.002890 0.000057 0.000055 0.000926 0.000387 0.000506 7 8 9 10 11 12 1 C -0.087204 -0.000212 0.270230 -0.041559 0.000864 -0.000070 2 H 0.000277 0.000202 -0.046856 -0.000704 0.000935 -0.000011 3 H -0.000281 0.001523 -0.048975 -0.000779 0.000220 0.000000 4 C 0.281969 -0.040232 -0.065717 0.002252 -0.080883 0.002644 5 H -0.048459 0.002181 -0.000168 -0.000008 0.001750 0.000056 6 H -0.046814 -0.000627 0.000399 -0.000012 0.001044 -0.000061 7 C 5.262776 0.398015 0.003910 -0.000037 0.545353 -0.051242 8 H 0.398015 0.459709 -0.000039 0.000000 -0.041042 -0.002105 9 C 0.003910 -0.000039 5.243192 0.403695 -0.000027 0.000001 10 H -0.000037 0.000000 0.403695 0.461674 0.000000 0.000000 11 C 0.545353 -0.041042 -0.000027 0.000000 5.195993 0.395949 12 H -0.051242 -0.002105 0.000001 0.000000 0.395949 0.466396 13 H -0.054691 0.002308 -0.000002 0.000000 0.399761 -0.021586 14 C -0.000019 0.000000 0.546098 -0.044316 0.000000 0.000000 15 H 0.000000 0.000000 -0.051184 -0.002688 0.000000 0.000000 16 H 0.000034 0.000000 -0.051096 0.002227 -0.000001 0.000000 13 14 15 16 1 C 0.000070 -0.070843 0.002538 -0.002890 2 H 0.000070 0.000891 -0.000050 0.000057 3 H 0.000004 0.001085 -0.000052 0.000055 4 C -0.001941 -0.004996 0.000052 0.000926 5 H 0.002216 0.000924 -0.000016 0.000387 6 H 0.000060 0.000796 -0.000017 0.000506 7 C -0.054691 -0.000019 0.000000 0.000034 8 H 0.002308 0.000000 0.000000 0.000000 9 C -0.000002 0.546098 -0.051184 -0.051096 10 H 0.000000 -0.044316 -0.002688 0.002227 11 C 0.399761 0.000000 0.000000 -0.000001 12 H -0.021586 0.000000 0.000000 0.000000 13 H 0.468373 0.000000 0.000000 0.000000 14 C 0.000000 5.208905 0.397244 0.398957 15 H 0.000000 0.397244 0.465271 -0.022200 16 H 0.000000 0.398957 -0.022200 0.464359 Mulliken atomic charges: 1 1 C -0.442561 2 H 0.230610 3 H 0.219266 4 C -0.468484 5 H 0.222132 6 H 0.224982 7 C -0.203586 8 H 0.220319 9 C -0.203458 10 H 0.220254 11 C -0.419918 12 H 0.210030 13 H 0.205358 14 C -0.434725 15 H 0.211101 16 H 0.208680 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007316 2 H 0.000000 3 H 0.000000 4 C -0.021370 5 H 0.000000 6 H 0.000000 7 C 0.016733 8 H 0.000000 9 C 0.016796 10 H 0.000000 11 C -0.004530 12 H 0.000000 13 H 0.000000 14 C -0.014944 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.082113 2 H -0.018167 3 H -0.023085 4 C 0.053135 5 H -0.015346 6 H -0.016083 7 C 0.045675 8 H 0.010629 9 C 0.049088 10 H -0.008473 11 C -0.142180 12 H 0.029399 13 H 0.037179 14 C -0.158707 15 H 0.028997 16 H 0.045826 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040861 2 H 0.000000 3 H 0.000000 4 C 0.021706 5 H 0.000000 6 H 0.000000 7 C 0.056303 8 H 0.000000 9 C 0.040616 10 H 0.000000 11 C -0.075602 12 H 0.000000 13 H 0.000000 14 C -0.083884 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 851.0208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2913 Z= 0.0434 Tot= 0.2958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4139 YY= -38.1387 ZZ= -40.2073 XY= -0.2805 XZ= -0.0030 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7813 ZZ= -1.2874 XY= -0.2805 XZ= -0.0030 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6007 YYY= 0.0920 ZZZ= 0.7311 XYY= 4.4992 XXY= 2.5070 XXZ= -3.7616 XZZ= -4.2617 YZZ= 0.6319 YYZ= -0.0362 XYZ= -5.0345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0184 YYYY= -142.4509 ZZZZ= -81.5448 XXXY= -13.2922 XXXZ= 0.6630 YYYX= -0.3552 YYYZ= 1.4760 ZZZX= 1.0823 ZZZY= 1.7967 XXYY= -182.6029 XXZZ= -185.1388 YYZZ= -35.7225 XXYZ= 5.6795 YYXZ= 0.7724 ZZXY= 1.9147 N-N= 2.153694512796D+02 E-N=-9.689063887444D+02 KE= 2.312799306521D+02 Exact polarizability: 74.914 -4.636 54.140 7.103 3.149 40.369 Approx polarizability: 53.929 -3.912 49.670 6.228 3.081 37.586 Full mass-weighted force constant matrix: Low frequencies --- -4.2330 -1.8970 -0.8960 -0.0007 -0.0003 0.0000 Low frequencies --- 86.0772 98.4801 153.7768 Diagonal vibrational polarizability: 1.0329632 1.9580783 3.8870790 Diagonal vibrational hyperpolarizability: 9.0564222 4.0291081 -19.2538165 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 A A A Frequencies -- 86.0772 98.4801 153.7768 Red. masses -- 2.4073 2.7248 1.6133 Frc consts -- 0.0105 0.0156 0.0225 IR Inten -- 0.0277 0.0513 0.0679 Raman Activ -- 15.3490 3.3031 4.7873 Depolar (P) -- 0.7499 0.7327 0.7498 Depolar (U) -- 0.8571 0.8457 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.08 -0.04 0.00 0.07 0.03 0.05 0.14 2 1 0.10 0.14 0.10 -0.14 -0.08 0.07 -0.05 0.30 0.28 3 1 0.09 0.05 0.12 0.04 0.06 0.02 0.18 -0.12 0.34 4 6 0.00 0.11 0.02 0.00 0.02 0.26 0.00 0.03 -0.04 5 1 0.04 0.09 0.04 0.08 -0.12 0.41 0.03 0.13 -0.15 6 1 -0.08 0.12 0.06 -0.03 0.22 0.36 -0.04 -0.11 -0.09 7 6 -0.01 0.11 -0.11 -0.02 -0.01 0.05 -0.01 0.00 -0.03 8 1 -0.03 0.34 -0.31 -0.19 -0.05 0.04 -0.01 0.00 -0.03 9 6 0.04 -0.01 0.09 -0.05 -0.01 -0.08 -0.01 -0.04 -0.14 10 1 0.11 -0.01 0.27 -0.07 -0.03 -0.18 -0.04 -0.13 -0.52 11 6 -0.02 -0.19 0.04 0.15 0.02 -0.18 -0.01 -0.04 -0.01 12 1 -0.03 -0.21 -0.05 0.12 0.00 -0.37 -0.02 -0.08 0.01 13 1 0.00 -0.44 0.25 0.32 0.05 -0.17 0.00 -0.04 0.00 14 6 -0.06 -0.08 -0.13 -0.04 -0.02 -0.12 -0.01 0.00 0.07 15 1 -0.07 -0.15 -0.12 -0.06 -0.03 -0.25 -0.04 -0.07 -0.13 16 1 -0.14 -0.09 -0.32 -0.02 0.00 -0.02 0.02 0.09 0.46 4 5 6 A A A Frequencies -- 216.4082 346.4163 469.4002 Red. masses -- 2.4417 2.5577 2.1111 Frc consts -- 0.0674 0.1808 0.2741 IR Inten -- 0.1282 0.4936 0.9524 Raman Activ -- 2.8970 4.6526 2.5989 Depolar (P) -- 0.6707 0.4548 0.2965 Depolar (U) -- 0.8029 0.6252 0.4574 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.08 -0.07 -0.04 0.03 -0.06 -0.05 -0.02 2 1 0.06 0.09 -0.12 -0.16 -0.02 0.07 -0.04 0.02 0.01 3 1 0.01 0.16 -0.11 -0.16 -0.11 0.09 -0.03 -0.08 0.02 4 6 0.07 0.10 -0.06 0.09 -0.15 -0.01 -0.09 0.02 -0.09 5 1 0.08 0.15 -0.11 0.08 -0.12 -0.04 -0.33 0.18 -0.28 6 1 0.19 0.08 -0.12 0.08 -0.15 -0.01 0.01 -0.26 -0.25 7 6 0.03 -0.10 0.09 0.18 0.03 -0.07 -0.01 0.14 0.13 8 1 -0.06 -0.35 0.29 0.35 0.32 -0.28 -0.03 0.17 0.09 9 6 -0.01 0.01 0.01 -0.09 0.07 0.00 -0.08 -0.05 0.01 10 1 0.13 -0.08 0.06 -0.08 0.06 -0.01 -0.11 -0.01 0.07 11 6 0.09 -0.05 0.00 0.11 0.04 0.03 0.17 -0.04 0.01 12 1 0.03 -0.26 0.10 0.20 0.34 -0.08 0.07 -0.23 -0.28 13 1 0.21 0.20 -0.19 -0.07 -0.24 0.24 0.51 -0.10 0.12 14 6 -0.21 -0.08 0.05 -0.19 0.04 0.02 0.04 0.00 0.01 15 1 -0.23 -0.25 0.14 -0.20 -0.07 0.04 0.07 0.15 0.06 16 1 -0.36 0.01 0.00 -0.27 0.10 0.02 0.14 -0.09 -0.06 7 8 9 A A A Frequencies -- 604.3886 622.5569 708.9550 Red. masses -- 2.5195 1.1987 1.5281 Frc consts -- 0.5422 0.2737 0.4525 IR Inten -- 1.2254 14.6891 12.6165 Raman Activ -- 2.1875 15.6853 12.6669 Depolar (P) -- 0.5967 0.7454 0.5501 Depolar (U) -- 0.7474 0.8541 0.7098 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.10 0.00 -0.01 0.01 -0.02 0.00 -0.11 0.02 2 1 0.02 -0.10 0.04 -0.17 0.31 0.17 -0.02 -0.06 0.05 3 1 0.05 -0.13 0.02 0.23 -0.20 0.24 -0.02 -0.13 0.05 4 6 -0.07 -0.10 0.02 0.01 0.01 0.02 0.00 0.01 -0.01 5 1 -0.26 -0.06 -0.04 0.02 -0.07 0.09 0.01 -0.14 0.15 6 1 -0.12 -0.23 -0.02 0.04 0.11 0.05 -0.21 0.13 0.13 7 6 -0.10 0.05 0.07 0.00 -0.01 0.00 0.07 0.12 -0.11 8 1 -0.13 0.04 0.07 0.00 0.00 -0.01 0.01 -0.22 0.17 9 6 0.21 0.15 -0.07 -0.02 -0.03 -0.12 -0.04 0.01 0.00 10 1 0.20 0.17 -0.02 0.04 0.06 0.31 -0.09 0.05 0.01 11 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.03 -0.01 0.03 12 1 -0.07 -0.11 -0.17 0.01 0.04 -0.01 -0.11 -0.53 0.47 13 1 0.16 -0.02 0.02 -0.03 -0.01 0.00 0.11 0.34 -0.26 14 6 -0.07 0.06 0.00 0.01 0.00 0.03 -0.03 0.03 0.00 15 1 -0.12 -0.39 0.17 0.08 0.14 0.61 -0.03 0.03 0.01 16 1 -0.48 0.31 -0.05 -0.03 -0.09 -0.38 -0.04 0.03 -0.01 10 11 12 A A A Frequencies -- 867.5102 953.4280 1010.0300 Red. masses -- 1.2664 3.3021 2.2820 Frc consts -- 0.5615 1.7685 1.3716 IR Inten -- 0.3798 3.3571 2.5459 Raman Activ -- 1.7562 5.1123 9.5745 Depolar (P) -- 0.6601 0.2448 0.1888 Depolar (U) -- 0.7953 0.3934 0.3176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.08 0.26 -0.17 -0.03 -0.05 0.12 -0.01 2 1 0.09 0.43 0.08 0.38 0.01 0.01 -0.18 0.01 -0.01 3 1 -0.07 -0.32 0.26 0.36 -0.20 0.02 -0.18 0.08 0.01 4 6 -0.04 -0.02 -0.08 0.16 0.05 -0.03 0.18 -0.18 0.01 5 1 -0.02 -0.38 0.29 0.07 -0.01 0.01 0.25 -0.13 -0.02 6 1 0.05 0.46 0.11 0.23 0.05 -0.05 0.20 -0.13 0.02 7 6 -0.01 -0.01 0.04 -0.09 0.01 0.06 -0.08 0.12 0.01 8 1 0.08 0.02 0.03 -0.13 0.06 0.02 0.08 0.08 0.09 9 6 0.03 0.02 0.07 -0.18 -0.01 0.04 0.02 0.00 -0.01 10 1 0.02 -0.01 -0.06 -0.25 0.03 0.01 0.19 -0.13 0.00 11 6 0.01 0.01 0.01 -0.08 0.00 -0.02 -0.11 0.04 -0.01 12 1 0.00 0.02 -0.13 -0.10 0.05 -0.29 -0.33 -0.48 -0.24 13 1 0.12 -0.02 0.06 0.05 -0.06 0.06 0.37 0.06 0.06 14 6 0.01 -0.01 0.00 -0.13 0.10 0.00 0.00 -0.04 0.01 15 1 -0.03 -0.09 -0.26 -0.10 0.42 -0.15 0.02 0.11 0.00 16 1 0.00 0.04 0.14 0.11 -0.04 0.02 0.16 -0.15 0.01 13 14 15 A A A Frequencies -- 1062.7713 1097.5979 1112.1979 Red. masses -- 2.5086 1.3322 1.2428 Frc consts -- 1.6694 0.9456 0.9058 IR Inten -- 1.8824 29.4448 91.2413 Raman Activ -- 9.8506 0.5236 0.8102 Depolar (P) -- 0.6830 0.1648 0.7434 Depolar (U) -- 0.8117 0.2829 0.8528 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.16 -0.03 0.01 -0.01 0.09 0.00 -0.01 -0.01 2 1 0.23 0.10 -0.08 0.13 -0.20 -0.05 0.01 0.01 0.00 3 1 0.19 0.23 -0.09 -0.08 0.16 -0.11 0.01 -0.02 0.01 4 6 -0.19 -0.16 0.03 -0.03 0.02 -0.08 0.00 0.01 0.00 5 1 -0.19 -0.21 0.08 0.25 -0.10 0.08 0.00 0.01 -0.01 6 1 -0.34 -0.13 0.10 -0.21 0.21 0.07 0.02 0.02 0.00 7 6 0.04 -0.02 -0.02 0.01 -0.03 0.00 0.00 -0.01 0.01 8 1 0.12 -0.06 0.02 0.25 -0.05 0.08 -0.07 -0.23 0.18 9 6 -0.04 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 10 1 0.22 -0.19 0.02 -0.06 0.06 0.09 0.00 0.02 0.08 11 6 0.04 0.00 0.02 -0.03 0.00 0.05 0.03 0.10 -0.09 12 1 0.05 -0.03 0.10 -0.04 0.07 -0.33 -0.09 -0.33 0.28 13 1 0.03 0.02 0.00 0.26 0.05 0.06 -0.18 -0.60 0.47 14 6 -0.08 0.02 0.00 0.00 -0.01 -0.10 0.00 -0.01 -0.04 15 1 -0.02 0.48 -0.02 0.06 0.03 0.50 0.01 0.02 0.13 16 1 0.27 -0.20 0.02 -0.01 0.13 0.39 0.02 0.06 0.23 16 17 18 A A A Frequencies -- 1117.4860 1164.7883 1171.2228 Red. masses -- 1.2622 1.1543 1.2493 Frc consts -- 0.9287 0.9227 1.0097 IR Inten -- 27.9285 3.1233 2.1142 Raman Activ -- 2.0862 2.0669 6.8471 Depolar (P) -- 0.6373 0.7211 0.7031 Depolar (U) -- 0.7785 0.8380 0.8257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 1 -0.09 0.15 0.04 -0.13 -0.02 0.02 -0.03 0.04 0.01 3 1 0.03 -0.13 0.08 0.10 0.01 -0.01 -0.11 -0.08 0.05 4 6 0.03 -0.02 0.05 0.00 0.00 0.01 0.02 -0.01 0.01 5 1 -0.18 0.06 -0.05 0.06 0.04 -0.03 -0.07 0.01 -0.01 6 1 0.16 -0.15 -0.06 -0.09 -0.03 0.02 0.03 -0.03 0.00 7 6 -0.01 0.03 0.01 0.02 0.04 -0.04 0.01 0.09 -0.05 8 1 -0.19 0.15 -0.15 -0.02 -0.32 0.26 -0.25 -0.49 0.39 9 6 0.01 0.01 0.03 -0.01 -0.01 -0.07 0.02 0.02 0.06 10 1 0.09 0.02 0.27 0.09 0.13 0.63 0.03 -0.12 -0.40 11 6 0.01 -0.04 -0.01 -0.02 -0.02 0.03 0.00 -0.06 0.03 12 1 0.07 0.07 0.16 0.04 0.19 -0.22 0.13 0.38 -0.21 13 1 -0.15 0.19 -0.23 0.04 -0.07 0.08 -0.12 -0.11 0.06 14 6 -0.02 -0.03 -0.10 0.01 0.01 0.05 -0.02 -0.02 -0.03 15 1 0.03 0.10 0.21 -0.05 -0.08 -0.44 0.03 0.12 0.24 16 1 0.13 0.09 0.66 0.03 0.04 0.20 0.05 -0.08 -0.08 19 20 21 A A A Frequencies -- 1227.0504 1259.9251 1374.6751 Red. masses -- 1.5598 1.6661 1.2975 Frc consts -- 1.3837 1.5583 1.4446 IR Inten -- 0.8225 2.6159 0.9315 Raman Activ -- 1.9632 1.0935 4.4217 Depolar (P) -- 0.4001 0.3129 0.6889 Depolar (U) -- 0.5716 0.4766 0.8158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.08 0.03 0.07 0.09 0.00 0.01 -0.03 2 1 -0.11 -0.23 0.03 0.38 -0.08 -0.11 -0.43 -0.08 0.08 3 1 -0.38 -0.06 0.01 -0.28 0.17 -0.07 0.38 0.07 -0.05 4 6 0.02 0.06 -0.07 0.04 -0.09 -0.07 0.03 -0.03 -0.07 5 1 -0.01 -0.08 0.07 -0.09 -0.29 0.12 0.51 -0.04 -0.02 6 1 -0.04 0.18 0.00 0.21 0.18 -0.01 -0.48 -0.01 0.11 7 6 -0.03 -0.01 0.04 -0.06 0.08 0.05 -0.08 0.03 0.06 8 1 -0.11 0.10 -0.07 -0.37 0.03 0.02 -0.13 0.10 0.00 9 6 0.09 0.05 -0.07 -0.06 -0.04 -0.07 -0.01 0.01 0.05 10 1 0.42 -0.15 0.10 -0.15 0.10 0.17 -0.02 -0.02 -0.07 11 6 0.03 0.00 -0.02 0.05 -0.04 -0.03 0.06 -0.02 -0.01 12 1 0.07 0.06 0.11 0.15 0.15 0.23 0.14 0.13 0.18 13 1 -0.12 -0.03 -0.02 -0.29 -0.01 -0.11 -0.13 -0.01 -0.04 14 6 -0.09 -0.02 0.03 0.05 0.01 0.01 0.01 0.00 -0.01 15 1 -0.03 0.45 -0.11 0.02 -0.22 0.04 0.00 -0.04 -0.02 16 1 0.33 -0.30 -0.01 -0.15 0.12 -0.06 -0.02 0.02 0.00 22 23 24 A A A Frequencies -- 1437.0635 1452.8118 1471.8433 Red. masses -- 1.3403 1.1169 1.2394 Frc consts -- 1.6308 1.3890 1.5819 IR Inten -- 2.2273 0.1892 1.3840 Raman Activ -- 5.1423 39.8133 7.2634 Depolar (P) -- 0.4959 0.6532 0.5819 Depolar (U) -- 0.6630 0.7902 0.7357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.02 -0.02 -0.01 -0.04 0.00 -0.01 -0.02 2 1 0.28 0.07 -0.05 0.47 0.23 -0.10 0.22 0.12 -0.05 3 1 0.39 0.12 -0.08 -0.31 -0.18 0.08 -0.28 -0.14 0.07 4 6 -0.09 -0.05 0.02 0.00 -0.01 0.04 0.02 0.02 0.04 5 1 0.47 0.14 -0.12 0.45 0.19 -0.12 0.11 0.12 -0.04 6 1 0.54 0.19 -0.09 -0.28 -0.17 0.06 -0.23 -0.13 0.06 7 6 -0.02 0.05 0.00 -0.02 -0.02 -0.02 -0.03 0.05 0.06 8 1 0.19 -0.01 0.10 -0.36 0.01 -0.14 0.65 0.04 0.24 9 6 0.06 0.03 -0.01 0.01 0.00 -0.03 -0.02 -0.03 -0.01 10 1 -0.06 0.12 -0.02 -0.01 0.04 0.03 0.20 -0.19 0.04 11 6 0.01 -0.03 -0.02 0.02 0.03 0.05 0.00 -0.06 -0.07 12 1 0.04 0.02 0.09 0.04 0.04 0.07 0.02 0.01 0.01 13 1 -0.08 0.02 -0.07 0.20 0.03 0.10 -0.32 -0.04 -0.15 14 6 -0.04 -0.01 0.01 -0.01 0.00 0.01 0.02 0.03 -0.01 15 1 -0.02 0.11 -0.02 0.00 0.02 0.00 0.01 0.00 0.01 16 1 0.10 -0.10 0.01 0.02 -0.03 -0.02 -0.10 0.11 -0.02 25 26 27 A A A Frequencies -- 1478.0747 1515.8778 1614.8339 Red. masses -- 1.2543 1.4323 1.1810 Frc consts -- 1.6145 1.9391 1.8145 IR Inten -- 0.8642 1.3157 1.1947 Raman Activ -- 20.8664 7.0743 26.7226 Depolar (P) -- 0.3466 0.3994 0.7049 Depolar (U) -- 0.5147 0.5708 0.8269 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.15 0.02 -0.03 0.01 -0.02 0.01 2 1 0.04 0.09 0.00 -0.47 -0.16 0.10 0.01 0.11 0.06 3 1 -0.09 0.01 -0.01 -0.54 -0.20 0.10 0.01 0.09 -0.10 4 6 0.04 0.01 0.00 -0.10 -0.01 0.02 0.02 0.03 0.01 5 1 -0.13 -0.04 0.04 0.35 0.18 -0.12 -0.06 -0.13 0.14 6 1 -0.24 -0.11 0.05 0.33 0.16 -0.05 0.08 -0.17 -0.10 7 6 0.00 0.01 0.03 0.00 0.01 0.00 -0.08 -0.01 -0.04 8 1 0.20 0.01 0.07 0.05 0.01 0.01 0.23 -0.03 0.05 9 6 0.05 0.06 -0.02 -0.04 0.01 0.00 -0.05 0.05 0.00 10 1 -0.58 0.55 -0.04 -0.13 0.08 0.00 0.14 -0.09 0.00 11 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.02 12 1 0.00 0.00 -0.02 0.02 0.01 0.05 0.18 0.30 0.43 13 1 -0.12 -0.02 -0.05 0.02 0.01 -0.01 0.47 -0.04 0.12 14 6 -0.03 -0.10 0.03 0.02 -0.02 0.00 0.01 0.01 0.00 15 1 0.00 -0.02 0.00 0.01 -0.13 0.03 -0.03 -0.37 0.08 16 1 0.26 -0.30 0.03 0.04 -0.04 0.00 0.27 -0.17 0.01 28 29 30 A A A Frequencies -- 1617.1788 1645.5556 1656.1705 Red. masses -- 1.1948 1.0710 1.0983 Frc consts -- 1.8410 1.7087 1.7749 IR Inten -- 2.4293 5.3081 5.9581 Raman Activ -- 14.0068 15.9093 1.8166 Depolar (P) -- 0.3433 0.7467 0.5746 Depolar (U) -- 0.5111 0.8550 0.7298 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.02 -0.06 0.01 0.01 -0.03 0.01 2 1 0.06 0.13 0.06 -0.15 0.56 0.32 -0.01 0.15 0.08 3 1 0.03 0.09 -0.11 -0.24 0.39 -0.47 -0.03 0.11 -0.13 4 6 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.04 -0.07 0.01 5 1 0.08 0.00 0.01 0.08 -0.09 0.10 -0.29 0.39 -0.46 6 1 -0.05 0.00 0.00 0.04 -0.12 -0.07 -0.14 0.56 0.34 7 6 0.06 0.00 0.03 0.01 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.16 0.02 -0.03 -0.03 0.00 -0.01 0.03 0.01 -0.01 9 6 -0.06 0.07 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 10 1 0.21 -0.13 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 11 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.13 -0.22 -0.33 -0.02 -0.03 -0.04 0.03 0.06 0.09 13 1 -0.35 0.03 -0.08 -0.04 0.00 -0.01 0.10 0.00 0.02 14 6 0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 15 1 -0.05 -0.54 0.12 0.03 0.19 -0.04 0.00 -0.05 0.01 16 1 0.40 -0.26 0.00 -0.17 0.11 0.00 0.04 -0.03 0.00 31 32 33 A A A Frequencies -- 1857.5525 1858.3545 3184.0861 Red. masses -- 4.0088 3.8601 1.0606 Frc consts -- 8.1498 7.8542 6.3356 IR Inten -- 13.6854 7.5589 18.3789 Raman Activ -- 12.8238 26.9520 112.0476 Depolar (P) -- 0.3416 0.0736 0.1484 Depolar (U) -- 0.5092 0.1372 0.2584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.01 -0.03 0.00 0.02 -0.06 -0.01 2 1 -0.05 0.05 0.02 0.16 -0.06 -0.06 -0.14 0.17 -0.43 3 1 -0.07 0.03 -0.03 0.17 -0.04 0.04 -0.08 0.60 0.60 4 6 -0.04 -0.01 -0.02 -0.03 0.00 -0.01 0.00 0.01 0.00 5 1 0.13 0.00 0.00 0.08 -0.01 0.01 0.01 -0.08 -0.08 6 1 -0.14 0.02 0.03 -0.05 0.00 0.00 0.03 -0.03 0.08 7 6 0.28 0.07 0.18 0.14 0.03 0.09 0.00 0.00 0.00 8 1 -0.34 0.13 0.04 -0.17 0.06 0.02 0.00 -0.01 -0.01 9 6 0.09 -0.14 0.02 -0.18 0.28 -0.04 0.00 0.00 0.00 10 1 -0.17 0.03 0.01 0.35 -0.06 -0.03 -0.03 -0.05 0.01 11 6 -0.24 -0.08 -0.19 -0.12 -0.04 -0.09 0.00 0.00 0.00 12 1 -0.09 0.28 0.31 -0.05 0.14 0.15 0.00 0.00 0.00 13 1 0.44 -0.16 -0.05 0.22 -0.08 -0.02 0.00 0.00 0.00 14 6 -0.07 0.14 -0.02 0.14 -0.27 0.04 0.00 0.00 0.00 15 1 -0.13 -0.16 0.05 0.25 0.33 -0.10 -0.01 0.00 0.00 16 1 0.24 -0.04 -0.03 -0.47 0.08 0.04 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 3200.6567 3212.3612 3251.5371 Red. masses -- 1.0680 1.0894 1.1019 Frc consts -- 6.4462 6.6235 6.8636 IR Inten -- 14.6310 19.8819 20.3833 Raman Activ -- 95.2789 63.5153 19.8231 Depolar (P) -- 0.3484 0.7440 0.6513 Depolar (U) -- 0.5168 0.8532 0.7888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.02 0.00 -0.08 0.00 0.00 -0.03 2 1 -0.08 0.10 -0.22 0.24 -0.31 0.70 0.07 -0.09 0.20 3 1 0.03 -0.20 -0.19 -0.05 0.27 0.24 -0.02 0.13 0.12 4 6 -0.02 0.05 -0.04 -0.01 0.03 0.01 -0.01 -0.03 -0.08 5 1 0.02 -0.25 -0.27 0.03 -0.29 -0.30 -0.05 0.58 0.57 6 1 0.25 -0.32 0.74 0.05 -0.07 0.18 0.14 -0.20 0.41 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.03 -0.11 -0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 13 1 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.02 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3303.5690 3303.7863 3316.1810 Red. masses -- 1.0735 1.0769 1.0835 Frc consts -- 6.9030 6.9257 7.0203 IR Inten -- 15.0390 27.5362 5.6495 Raman Activ -- 31.1442 53.9163 126.6132 Depolar (P) -- 0.4947 0.6691 0.1576 Depolar (U) -- 0.6620 0.8017 0.2723 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 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 3 1 0.00 0.01 0.00 -0.01 0.04 0.03 0.00 0.02 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 -0.01 0.08 0.08 -0.01 0.05 0.05 0.00 0.03 0.03 6 1 0.02 -0.03 0.05 0.01 -0.02 0.03 0.02 -0.02 0.04 7 6 0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.00 -0.04 -0.04 8 1 -0.12 0.41 0.48 -0.07 0.25 0.29 -0.11 0.39 0.45 9 6 0.02 0.03 -0.01 -0.04 -0.05 0.02 0.00 0.00 0.00 10 1 -0.28 -0.37 0.11 0.46 0.59 -0.18 0.01 0.01 0.00 11 6 -0.03 -0.01 -0.02 -0.02 0.00 -0.01 0.03 0.03 0.04 12 1 0.39 -0.15 -0.05 0.25 -0.10 -0.03 -0.37 0.14 0.05 13 1 -0.05 0.22 0.26 -0.04 0.15 0.17 0.10 -0.44 -0.51 14 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 15 1 0.19 -0.02 -0.02 -0.31 0.04 0.03 -0.02 0.00 0.00 16 1 -0.05 -0.07 0.02 0.08 0.11 -0.03 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 3327.9654 3385.8657 3395.3208 Red. masses -- 1.0730 1.1140 1.1134 Frc consts -- 7.0020 7.5241 7.5625 IR Inten -- 8.1864 22.7195 23.3248 Raman Activ -- 155.1633 71.0280 57.7494 Depolar (P) -- 0.1241 0.5882 0.6639 Depolar (U) -- 0.2207 0.7407 0.7980 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 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.01 6 1 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.03 -0.11 -0.13 0.00 0.00 0.00 9 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.01 0.01 0.00 10 1 0.22 0.29 -0.09 0.00 0.00 0.00 -0.07 -0.10 0.03 11 6 0.00 0.00 0.00 -0.07 0.05 0.04 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.72 -0.26 -0.08 0.01 0.00 0.00 13 1 0.00 -0.01 -0.01 0.08 -0.39 -0.46 0.00 0.00 -0.01 14 6 -0.03 0.06 -0.01 0.00 0.00 0.00 0.09 0.04 -0.02 15 1 0.65 -0.08 -0.06 0.01 0.00 0.00 -0.64 0.10 0.06 16 1 -0.36 -0.52 0.15 0.01 0.01 0.00 -0.40 -0.60 0.17 ------------------- - 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 -- 156.285861170.429321242.84047 X 0.99999 -0.00381 0.00287 Y 0.00373 0.99958 0.02879 Z -0.00298 -0.02878 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55420 0.07400 0.06969 Rotational constants (GHZ): 11.54769 1.54195 1.45211 Zero-point vibrational energy 402015.8 (Joules/Mol) 96.08407 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 123.85 141.69 221.25 311.36 498.42 (Kelvin) 675.36 869.58 895.72 1020.03 1248.15 1371.77 1453.21 1529.09 1579.20 1600.20 1607.81 1675.87 1685.13 1765.45 1812.75 1977.85 2067.61 2090.27 2117.65 2126.62 2181.01 2323.38 2326.76 2367.58 2382.86 2672.60 2673.75 4581.18 4605.03 4621.87 4678.23 4753.09 4753.41 4771.24 4788.19 4871.50 4885.10 Zero-point correction= 0.153120 (Hartree/Particle) Thermal correction to Energy= 0.160009 Thermal correction to Enthalpy= 0.160953 Thermal correction to Gibbs Free Energy= 0.122056 Sum of electronic and zero-point Energies= -231.537851 Sum of electronic and thermal Energies= -231.530962 Sum of electronic and thermal Enthalpies= -231.530018 Sum of electronic and thermal Free Energies= -231.568914 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.407 23.348 81.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.922 Vibrational 98.630 17.387 15.814 Vibration 1 0.601 1.959 3.747 Vibration 2 0.604 1.950 3.484 Vibration 3 0.619 1.898 2.625 Vibration 4 0.645 1.816 1.989 Vibration 5 0.724 1.583 1.182 Vibration 6 0.827 1.318 0.739 Vibration 7 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.721405D-56 -56.141821 -129.271319 Total V=0 0.194184D+15 14.288214 32.899829 Vib (Bot) 0.144609D-68 -68.839805 -158.509508 Vib (Bot) 1 0.239021D+01 0.378436 0.871381 Vib (Bot) 2 0.208456D+01 0.319014 0.734558 Vib (Bot) 3 0.131714D+01 0.119631 0.275462 Vib (Bot) 4 0.915397D+00 -0.038391 -0.088398 Vib (Bot) 5 0.533829D+00 -0.272598 -0.627679 Vib (Bot) 6 0.359521D+00 -0.444275 -1.022981 Vib (Bot) 7 0.245943D+00 -0.609165 -1.402654 Vib (V=0) 0.389252D+02 1.590230 3.661641 Vib (V=0) 1 0.294195D+01 0.468635 1.079071 Vib (V=0) 2 0.264369D+01 0.422210 0.972174 Vib (V=0) 3 0.190885D+01 0.280771 0.646500 Vib (V=0) 4 0.154305D+01 0.188380 0.433760 Vib (V=0) 5 0.123142D+01 0.090406 0.208167 Vib (V=0) 6 0.111584D+01 0.047601 0.109605 Vib (V=0) 7 0.105721D+01 0.024163 0.055638 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.170682D+06 5.232187 12.047555 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007668 0.000018238 -0.000040932 2 1 -0.000011430 0.000004949 -0.000003634 3 1 0.000010017 -0.000011361 -0.000004610 4 6 -0.000020790 -0.000075424 0.000045303 5 1 0.000019283 0.000004535 -0.000000801 6 1 0.000006066 -0.000000992 -0.000018196 7 6 0.000026405 0.000068474 -0.000002639 8 1 -0.000007873 -0.000012045 0.000004449 9 6 0.000002238 0.000033284 0.000035895 10 1 -0.000002079 -0.000002327 -0.000001641 11 6 -0.000014931 0.000002770 -0.000004462 12 1 -0.000005930 -0.000012426 -0.000001464 13 1 -0.000003528 -0.000002091 -0.000003075 14 6 -0.000003663 -0.000002384 -0.000001872 15 1 -0.000001664 -0.000008065 -0.000009419 16 1 0.000000210 -0.000005136 0.000007098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075424 RMS 0.000020504 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000008( 1) 0.000018( 17) -0.000041( 33) 2 H -0.000011( 2) 0.000005( 18) -0.000004( 34) 3 H 0.000010( 3) -0.000011( 19) -0.000005( 35) 4 C -0.000021( 4) -0.000075( 20) 0.000045( 36) 5 H 0.000019( 5) 0.000005( 21) -0.000001( 37) 6 H 0.000006( 6) -0.000001( 22) -0.000018( 38) 7 C 0.000026( 7) 0.000068( 23) -0.000003( 39) 8 H -0.000008( 8) -0.000012( 24) 0.000004( 40) 9 C 0.000002( 9) 0.000033( 25) 0.000036( 41) 10 H -0.000002( 10) -0.000002( 26) -0.000002( 42) 11 C -0.000015( 11) 0.000003( 27) -0.000004( 43) 12 H -0.000006( 12) -0.000012( 28) -0.000001( 44) 13 H -0.000004( 13) -0.000002( 29) -0.000003( 45) 14 C -0.000004( 14) -0.000002( 30) -0.000002( 46) 15 H -0.000002( 15) -0.000008( 31) -0.000009( 47) 16 H 0.000000( 16) -0.000005( 32) 0.000007( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000075424 RMS 0.000020504 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 --- 0.00066 0.00103 0.00146 0.00431 0.01256 Eigenvalues --- 0.01675 0.02110 0.03343 0.03842 0.04295 Eigenvalues --- 0.05796 0.06091 0.06557 0.07462 0.07745 Eigenvalues --- 0.08766 0.09305 0.10959 0.12282 0.14164 Eigenvalues --- 0.14319 0.17354 0.17475 0.20758 0.22109 Eigenvalues --- 0.24508 0.27217 0.28481 0.35301 0.47806 Eigenvalues --- 0.53826 0.63716 0.69145 0.79879 0.83492 Eigenvalues --- 0.84485 0.89583 0.95102 1.05825 1.07201 Eigenvalues --- 1.70001 1.70422 Angle between quadratic step and forces= 81.08 degrees. Linear search not attempted -- first point. TrRot= 0.000008 0.000017 0.000013 -0.000001 -0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.00409 0.00001 0.00000 -0.00016 -0.00015 1.00394 Y1 1.54323 0.00002 0.00000 -0.00027 -0.00025 1.54297 Z1 -0.14429 -0.00004 0.00000 -0.00055 -0.00054 -0.14483 X2 0.38795 -0.00001 0.00000 -0.00025 -0.00023 0.38772 Y2 2.34731 0.00000 0.00000 -0.00082 -0.00081 2.34650 Z2 -1.93032 0.00000 0.00000 -0.00078 -0.00077 -1.93109 X3 0.79323 0.00001 0.00000 -0.00052 -0.00051 0.79272 Y3 3.02558 -0.00001 0.00000 -0.00001 0.00000 3.02558 Z3 1.26403 0.00000 0.00000 -0.00091 -0.00090 1.26313 X4 -0.76305 -0.00002 0.00000 0.00004 0.00005 -0.76301 Y4 -0.67558 -0.00008 0.00000 -0.00048 -0.00046 -0.67604 Z4 0.53634 0.00005 0.00000 -0.00006 -0.00005 0.53629 X5 -0.62361 0.00002 0.00000 0.00003 0.00003 -0.62358 Y5 -2.13087 0.00000 0.00000 -0.00039 -0.00037 -2.13125 Z5 -0.89813 0.00000 0.00000 -0.00014 -0.00013 -0.89826 X6 -0.15882 0.00001 0.00000 0.00044 0.00043 -0.15839 Y6 -1.48811 0.00000 0.00000 -0.00042 -0.00041 -1.48852 Z6 2.32121 -0.00002 0.00000 -0.00024 -0.00022 2.32099 X7 -3.46615 0.00003 0.00000 0.00014 0.00015 -3.46601 Y7 0.20918 0.00007 0.00000 -0.00012 -0.00010 0.20908 Z7 0.76068 0.00000 0.00000 0.00027 0.00027 0.76095 X8 -3.83628 -0.00001 0.00000 0.00015 0.00015 -3.83613 Y8 1.52443 -0.00001 0.00000 -0.00109 -0.00106 1.52337 Z8 2.26895 0.00000 0.00000 0.00109 0.00109 2.27003 X9 3.77636 0.00000 0.00000 -0.00003 -0.00002 3.77634 Y9 0.87162 0.00003 0.00000 0.00018 0.00019 0.87181 Z9 -0.34394 0.00004 0.00000 0.00010 0.00013 -0.34381 X10 4.98589 0.00000 0.00000 -0.00014 -0.00013 4.98576 Y10 2.43843 0.00000 0.00000 0.00019 0.00019 2.43863 Z10 -0.81627 0.00000 0.00000 -0.00011 -0.00008 -0.81635 X11 -5.31595 -0.00001 0.00000 0.00004 0.00005 -5.31590 Y11 -0.48649 0.00000 0.00000 0.00063 0.00066 -0.48583 Z11 -0.74901 0.00000 0.00000 -0.00001 -0.00002 -0.74903 X12 -7.20476 -0.00001 0.00000 -0.00002 -0.00001 -7.20477 Y12 0.21722 -0.00001 0.00000 0.00035 0.00039 0.21761 Z12 -0.52214 0.00000 0.00000 0.00039 0.00037 -0.52177 X13 -5.01897 0.00000 0.00000 -0.00004 -0.00003 -5.01900 Y13 -1.79392 0.00000 0.00000 0.00132 0.00135 -1.79258 Z13 -2.27419 0.00000 0.00000 -0.00063 -0.00064 -2.27483 X14 4.79444 0.00000 0.00000 0.00005 0.00006 4.79450 Y14 -1.37307 0.00000 0.00000 0.00024 0.00025 -1.37283 Z14 -0.00703 0.00000 0.00000 0.00040 0.00043 -0.00660 X15 6.79403 0.00000 0.00000 0.00004 0.00005 6.79408 Y15 -1.65847 -0.00001 0.00000 0.00017 0.00017 -1.65830 Z15 -0.19368 -0.00001 0.00000 0.00036 0.00040 -0.19328 X16 3.70297 0.00000 0.00000 0.00011 0.00011 3.70308 Y16 -3.01487 -0.00001 0.00000 0.00026 0.00027 -3.01460 Z16 0.46406 0.00001 0.00000 0.00064 0.00067 0.46473 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-3.480022D-08 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,0.5313390591,0.816639 5783,-0.0763546113|H,0.2052933891,1.2421411383,-1.0214789313|H,0.41975 82291,1.6010697483,0.6688944387|C,-0.4037910309,-0.3575023717,0.283818 1987|H,-0.3300008709,-1.1276090117,-0.4752703013|H,-0.0840464509,-0.78 74752817,1.2283323387|C,-1.8342090609,0.1106911883,0.4025322087|H,-2.0 300713109,0.8066945483,1.2006740587|C,1.9983628491,0.4612428983,-0.182 0039613|H,2.6384174091,1.2903627083,-0.4319516613|C,-2.8130789409,-0.2 574399817,-0.3963581713|H,-3.8125959909,0.1149470083,-0.2763043213|H,- 2.6559258409,-0.9493034217,-1.2034515613|C,2.5371098191,-0.7265988917, -0.0037206813|H,3.5952462091,-0.8776233117,-0.1024895813|H,1.959529059 1,-1.5953986417,0.2455676287||Version=IA32W-G03RevC.01|State=1-A|HF=-2 31.6909705|RMSD=3.022e-009|RMSF=2.050e-005|Dipole=0.011124,0.1145921,0 .01706|DipoleDeriv=0.0077486,-0.0335553,0.0027875,0.1059526,0.0504819, 0.069515,0.0067141,0.0489126,0.1881096,-0.0013782,0.060038,-0.0463554, -0.0000856,0.0244785,0.0672457,-0.0341547,0.085338,-0.0776011,0.011134 2,0.0538391,0.0273228,0.0007092,-0.05658,-0.0853136,0.0326728,-0.12551 57,-0.02381,-0.0146466,-0.0060282,0.0265348,-0.0307031,0.0519582,-0.06 40249,0.0153433,-0.0300302,0.1220932,0.0260957,0.0038504,-0.0093242,0. 0210597,-0.0455962,-0.0747362,0.031537,-0.0937743,-0.0265381,0.001925, 0.0274656,-0.0694098,0.0328776,0.0250896,0.0729456,-0.0429143,0.074877 5,-0.0752624,0.1895294,-0.017151,0.0756271,-0.1580192,-0.062501,0.1652 103,0.008017,0.1562796,0.009996,0.0109986,0.0225628,-0.0028718,0.06347 88,0.0295317,-0.1296584,0.0051986,-0.1183813,-0.0086446,0.2008656,-0.0 7103,-0.0304643,-0.0446207,0.1241606,-0.0791194,-0.0412798,-0.0598641, -0.1777611,-0.1012271,-0.0769114,0.0335939,-0.0694656,-0.051407,0.0488 684,0.0419134,0.048698,0.1272155,-0.1221143,-0.1207409,-0.0179642,-0.0 859677,-0.1724191,0.1966016,-0.0125366,0.196992,-0.1320074,-0.1126976, 0.0599237,-0.0110223,0.0833107,0.1042207,-0.0613394,-0.0092539,-0.0656 773,0.096674,0.0518478,0.057272,0.0270432,0.0275267,0.0493424,-0.13051 21,-0.0065288,-0.1216978,0.0103466,-0.0317502,0.0768253,-0.0654462,0.1 014216,-0.0974728,-0.0630538,-0.0577656,-0.0626024,-0.3468977,-0.13270 3,0.0452539,0.0238482,0.0290279,0.054479,0.0222466,0.031561,0.0184753, 0.165215,0.0163722,-0.0816139,0.0361006,-0.0765029,-0.0277664,0.045124 6,0.0314766,0.0479702,0.1488725|Polar=74.9140217,-4.6361875,54.140062, 7.1030211,3.1491066,40.3686173|PolarDeriv=0.9105148,0.8022507,3.163117 1,0.4328075,-1.0205176,1.6946372,5.5810149,5.2738765,-2.3462242,-0.757 2934,-1.8366959,-2.9913106,-0.7126931,-1.4836014,-2.3908386,3.1158478, -5.5543707,2.3676154,-1.6571296,1.2521733,-1.1478846,-2.2810206,0.7518 349,-0.8657147,-0.2160544,-1.668954,3.410211,0.3194541,-2.1996176,1.32 2778,-1.3428812,0.8040142,-1.273506,-1.3199811,3.2869642,-5.5853905,-0 .4766275,1.9288938,-0.8279047,1.7086841,0.1385277,-0.2242418,0.3669662 ,-1.3303163,6.3061963,0.0472046,2.8225712,1.3299898,1.2335103,-0.19133 61,2.3247972,-0.9318411,3.5137419,3.1710616,-4.2063899,-3.1004211,-1.3 83526,-1.2615124,0.8684034,-1.4603084,-6.7393871,-3.8168989,0.4941447, 1.4681384,1.3973794,3.7936995,0.6850612,1.7256507,2.0857421,-2.7061857 ,4.1922913,-2.625574,0.2142745,-0.9688901,0.1176682,-1.3248441,-0.1997 005,0.3530392,-0.0041199,0.6474094,-3.6905515,-0.0613935,-1.852509,-1. 0288275,-1.2602242,0.0620571,-1.3925743,0.7566591,-2.3128287,-2.565595 2,2.5775684,-0.4238363,0.3560539,2.5586137,-0.2178462,0.937411,0.56850 12,1.2348744,-1.8822722,-0.4770808,1.9696677,-1.6517942,1.8235598,-0.4 522371,0.6045414,1.7079408,-2.4507176,6.2429905,8.5005401,3.6849332,0. 9819227,4.2441244,1.7251157,1.4669679,5.1893715,5.1329012,1.047045,-0. 4295309,0.1997395,-4.8395327,4.1765911,-1.264345,-2.6683566,5.5327299, -2.4206094,3.6956619,0.2867249,0.9346685,-0.5315024,1.7640213,-0.63711 21,-0.7015803,-0.0518375,-1.3969734,3.1843855,-0.0951956,2.5037149,2.3 917352,1.3470609,0.0198773,1.6028636,-1.2771301,2.7804581,4.4645329,-0 .0202799,1.2087512,-5.0306134,-0.3411691,1.8470072,0.1389963,0.5406358 ,-7.0365291,5.3540026,0.6023401,0.9513032,-0.1412188,-0.7572567,1.4077 228,2.2307034,-3.7108253,6.129746,-2.0604674,3.7207362,3.6841258,2.236 7017,-0.8302931,-0.7040696,0.336019,3.118862,3.0686374,5.5274116,-0.43 37303,-1.1978588,0.448554,-0.6913921,-0.5959959,-1.1280958,2.1316187,0 .9764345,-0.7508895,-5.7295616,-4.37051,-0.9325637,-3.8978675,-1.78703 89,-1.6167667,-6.9355855,-5.2692398,-1.6675633,0.9624826,-0.9070727,4. 4261299,-5.176771,1.9421977,2.3659874,-5.9975117,1.8237805,-3.9329357, -10.4512885,1.8379425,-0.410951,-0.3053907,-0.0408421,-0.52087,2.81862 37,-2.0114052,1.4602092,-0.2124339,-0.1680588,-0.801055,0.471265,-0.58 92742,-0.5205877,-1.894695,-0.1297333,0.0651031,-1.4768756,-0.6271099, 0.2639116,-1.5094209,0.2656113,0.3992771,-0.0038656,-0.0134942,-3.2971 187,-0.8724121,-2.4682918,-2.1974132,-0.9286454,-0.8002134,-1.3805938, -0.445917,-2.7340086,-4.6327768,-1.8942362,-0.7722502,4.0527759,0.9010 079,-1.6789995,0.1656486,-1.8806159,6.1758645,-6.2575478,-0.229519,-0. 7148944,0.2539052,1.6548989,-1.0768594,-1.9815803,4.5361197,-6.3200148 ,2.0001522,10.8061093,-2.6127603,0.7432752,-0.3265476,0.2051178,0.2523 165,-1.0297104,1.9872008,-1.8178024,0.0669635,0.276805,0.034641,-0.697 1057,0.3094372,0.403134,1.7442942,0.1640686,-0.5535368,-1.1040793,-2.4 579611,-1.6504804,0.468807,0.4845084,-0.3548308,-1.322799,-0.9769533,- 5.8245258,0.1020059,1.223818,-0.3502805,0.1750222,0.1829055,1.1183639, -1.2411233,-0.9452021,0.7000482|HyperPolar=4.770066,1.3382487,6.59452, 12.5633534,-4.0321638,-8.441924,3.0755522,-5.7231456,5.5419336,4.70865 18|PG=C01 [X(C6H10)]|NImag=0||0.50631199,-0.02543003,0.57285000,0.0214 9859,0.01355602,0.62723364,-0.08126163,0.03134907,-0.07477188,0.095364 45,0.02964837,-0.09549468,0.09174362,-0.03306611,0.10572911,-0.0710702 5,0.09163076,-0.26766908,0.07866508,-0.10256512,0.29271162,-0.05916183 ,0.01926629,0.02135781,0.00117119,-0.00920213,-0.00831139,0.07145515,0 .01711000,-0.19400563,-0.13447701,-0.00222764,0.01140471,0.01010821,-0 .01972602,0.21488362,0.01912165,-0.13435917,-0.18772228,0.00355806,-0. 02575339,-0.02636848,-0.02327802,0.14897086,0.20399547,-0.11122270,-0. 03026722,0.01110222,0.00397230,0.00684464,-0.00166916,-0.00019955,0.00 139682,-0.00050689,0.50183978,-0.03511208,-0.14716186,0.01450716,-0.01 152355,-0.01375471,0.00340209,-0.01923733,-0.02378513,0.00857156,-0.04 481099,0.57150762,0.01273757,0.01303353,-0.09625713,0.02277973,0.02860 224,-0.00756585,-0.01693531,-0.02140265,0.00751316,0.03472176,0.045922 68,0.66043715,0.00027568,-0.01830654,-0.01787639,0.00072952,0.00104512 ,0.00010876,-0.00261844,-0.00348701,0.00144201,-0.05870286,0.01198682, 0.01014123,0.07065664,0.00073241,-0.02311181,-0.02154142,0.00103325,0. 00051561,0.00016073,-0.00348257,-0.00369506,0.00214591,0.01423923,-0.1 9694509,-0.13853331,-0.01376949,0.21621093,-0.00000212,0.00847651,0.00 781929,-0.00063292,-0.00039527,0.00103021,0.00159182,0.00218179,0.0006 2906,0.01174853,-0.13985664,-0.20126510,-0.01473129,0.15470883,0.21533 182,0.00623445,-0.01139690,0.02340171,-0.00275435,-0.00381284,0.001125 45,0.00072327,0.00098994,-0.00049742,-0.07872836,0.03446072,-0.0715699 2,0.00022127,-0.00149622,0.00267244,0.09452179,0.00714342,-0.01500646, 0.02931886,-0.00383524,-0.00430844,0.00097214,0.00106962,0.00062974,-0 .00029855,0.03339118,-0.09990984,0.09016150,-0.00884427,0.01238778,-0. 02443914,-0.03507946,0.10811893,-0.00236637,0.00402922,-0.00850359,0.0 0117326,0.00126168,0.00121249,0.00022775,0.00030611,0.00091767,-0.0689 8864,0.09063626,-0.27033256,-0.00785478,0.01066803,-0.02347821,0.07740 697,-0.10425438,0.29314556,-0.03458542,0.00219737,0.00229458,0.0019184 6,0.00205448,-0.00065136,0.00117092,0.00177867,-0.00032900,-0.19244647 ,0.04218772,0.01268023,-0.00645910,0.00048583,0.00017451,-0.01607789,0 .00332279,0.00037208,0.76136669,-0.03342157,0.01387045,0.00247506,0.00 009202,0.00102395,-0.00053566,-0.00062811,0.00077049,-0.00011619,0.037 35127,-0.11232643,-0.01373103,0.02966861,-0.00932796,-0.00192632,0.014 50493,-0.00360325,-0.00349463,0.02196613,0.43134522,0.00799172,-0.0029 4989,-0.00141475,0.00144384,-0.00035656,0.00001021,-0.00152576,-0.0006 8955,0.00015975,0.00441614,-0.01112673,-0.10264332,0.02991069,-0.00963 988,-0.00348079,-0.03728308,0.01088328,0.00582069,0.21342260,0.2949301 6,0.63738024,0.00192763,0.00132722,0.00015306,-0.00004184,-0.00011031, 0.00008624,-0.00041919,-0.00099002,-0.00032655,-0.00497670,0.02277952, 0.02551136,-0.00590870,0.00176334,0.00004756,0.00111527,-0.00013941,-0 .00082370,-0.07875689,0.03913970,0.04117520,0.08054743,0.00036275,0.00 013187,0.00010748,-0.00006066,-0.00010012,0.00010393,0.00016560,0.0005 4199,0.00004147,0.00078680,-0.00401898,-0.00984638,0.00212341,0.000605 07,-0.00023537,-0.00039007,0.00004905,0.00041564,0.03523601,-0.1811690 4,-0.14720636,-0.04229138,0.18018806,-0.00029508,-0.00020134,-0.000155 81,0.00010441,-0.00000064,-0.00018244,0.00046489,0.00045073,0.00022778 ,-0.00237420,-0.00240593,0.00149481,-0.00023358,-0.00012986,0.00152559 ,0.00100308,-0.00034212,0.00063070,0.03576701,-0.14556457,-0.22347184, -0.03648813,0.16896413,0.23110656,-0.19789976,0.01569611,0.01004131,-0 .01549381,0.00585833,0.00152209,-0.00782929,0.00389662,0.00003745,-0.0 2583583,0.00524795,0.00219017,0.00111802,0.00112512,-0.00039164,0.0011 8844,0.00120717,-0.00044755,-0.00104888,-0.00327311,0.00031450,-0.0002 2756,0.00016526,0.00023941,0.63955681,0.02286843,-0.11194704,0.0018434 8,0.01928885,-0.00635880,-0.00194631,0.03338801,-0.00895797,-0.0001409 5,-0.03281443,0.01076575,0.00243149,-0.00045841,0.00065464,-0.00027117 ,-0.00014605,0.00079381,0.00012557,-0.00265650,-0.00745576,0.00133939, -0.00016510,0.00031643,0.00037343,-0.10341358,0.94703825,0.00832729,0. 00283208,-0.09295814,-0.03517249,0.00883638,0.00670447,0.02818532,-0.0 0558670,0.00084042,0.00991119,-0.00309200,-0.00145627,-0.00017664,0.00 010339,0.00016693,0.00010552,-0.00060950,0.00017725,0.00087137,0.00184 208,0.00026824,-0.00039048,0.00010517,0.00006236,-0.03364220,-0.142878 98,0.22638754,-0.01908505,-0.02843128,0.00885508,0.00076726,0.00000581 ,-0.00106433,0.00092741,0.00045390,0.00081006,-0.00496842,0.00495889,0 .00000138,0.00015004,0.00003222,-0.00030274,0.00026568,0.00013848,0.00 022702,-0.00051473,-0.00224298,0.00021148,-0.00002770,0.00011329,0.000 04105,-0.17258501,-0.13698108,0.04288266,0.18224636,0.00823766,0.00854 385,-0.00197206,-0.00083979,0.00035057,-0.00010001,-0.00108907,0.00061 880,0.00024533,0.00224718,-0.00002547,-0.00001042,0.00014866,0.0001018 6,0.00012179,-0.00000892,-0.00009457,-0.00017734,0.00016481,0.00049482 ,-0.00004888,-0.00004553,0.00000669,-0.00000599,-0.13018593,-0.2399576 9,0.05448374,0.14157663,0.25886769,0.00108259,0.00256556,0.00352648,0. 00083105,-0.00037575,0.00029480,-0.00057249,0.00023229,0.00004322,0.00 031561,-0.00024393,0.00156599,0.00019311,0.00021792,-0.00013118,-0.000 26416,-0.00027726,0.00006024,0.00011415,0.00025686,0.00026850,0.000020 75,-0.00000923,-0.00002447,0.04150977,0.05532107,-0.07024541,-0.047613 14,-0.06399501,0.05220649,-0.00118765,0.00437543,-0.00102444,0.0000734 8,-0.00034575,0.00058446,-0.00010675,-0.00040054,-0.00020455,-0.029831 21,-0.01108738,-0.02698393,0.00189446,-0.00108267,-0.00068616,-0.00405 173,0.00123133,0.00064837,-0.42090344,-0.09778588,-0.24147406,0.008547 00,0.00523518,0.00570194,-0.00016418,-0.00159334,0.00048516,-0.0005687 7,0.00010751,0.00007648,0.85215981,0.00240150,-0.00233039,0.00023926,0 .00012222,0.00030804,-0.00026998,0.00018258,0.00033502,0.00025643,0.01 231344,0.01241008,0.00606448,0.00002164,0.00061613,0.00140442,0.002260 44,-0.00074464,0.00052585,-0.09899562,-0.14349687,-0.12235845,-0.02015 656,0.00030175,-0.01996166,0.00040685,0.00109531,-0.00032731,0.0003582 4,-0.00005905,-0.00004411,-0.03533579,0.40821348,0.00201638,0.00046000 ,-0.00036341,-0.00069184,-0.00055187,0.00050134,0.00005753,0.00023510, 0.00011202,0.00103548,-0.00172834,0.00856616,0.00116469,0.00084478,0.0 0087247,0.00271545,-0.00077559,0.00028609,-0.24331338,-0.12173792,-0.3 0804738,-0.02590982,-0.01099106,-0.01234276,0.00029050,-0.00008721,0.0 0034650,0.00011819,0.00003655,-0.00006603,0.19858458,0.31141472,0.6052 1616,0.00009231,0.00036452,-0.00017532,0.00000564,-0.00005787,0.000094 35,-0.00006632,-0.00008810,-0.00004502,0.00051850,0.00020774,-0.005166 62,0.00053055,-0.00015773,0.00006252,-0.00151921,0.00022665,0.00000652 ,-0.02242995,0.01351845,0.00662621,0.00067430,-0.00222720,0.00097930,0 .00000701,-0.00011740,0.00005246,-0.00009634,-0.00000910,0.00002426,-0 .32844104,0.10007279,0.02805513,0.35194765,0.00203451,-0.00072384,0.00 025874,0.00000135,-0.00019297,0.00005778,0.00001174,0.00004242,0.00003 600,0.00110459,0.00828349,-0.00875783,-0.00031961,0.00025159,0.0002644 4,-0.00231234,0.00047557,0.00033336,-0.01291184,0.01019974,-0.00138017 ,-0.00175382,-0.00524855,0.00550917,0.00012651,0.00058522,-0.00007241, 0.00016411,-0.00005903,-0.00001488,0.10574724,-0.09556500,-0.02296639, -0.11233790,0.08519153,-0.00216088,0.00129471,-0.00011477,-0.00001675, 0.00002024,-0.00000001,0.00004606,-0.00001422,-0.00007583,-0.00260649, -0.00892946,0.00376599,-0.00003224,0.00024868,0.00010759,0.00111487,0. 00011150,-0.00014941,-0.02695928,0.00758847,0.00811763,0.00154620,0.00 535140,-0.00289923,-0.00021339,-0.00073440,0.00016504,-0.00024225,0.00 005349,0.00002552,0.03538353,-0.02492257,-0.06698314,-0.02937845,0.029 36594,0.05715918,-0.00035152,-0.00000478,0.00000111,-0.00002419,-0.000 02850,0.00001685,0.00006558,0.00014946,0.00007203,0.00131996,-0.003008 88,0.00047715,-0.00029018,0.00050987,0.00024309,0.00047253,0.00006959, 0.00018524,0.00822712,-0.01964353,-0.02515823,-0.00255099,0.00085054,- 0.00472828,-0.00004611,-0.00008811,0.00004812,-0.00000310,0.00001515,- 0.00001053,-0.07738313,0.03659481,0.03578457,-0.00118699,0.02048600,0. 02349351,0.07174386,-0.00117369,0.00068626,-0.00034420,-0.00016064,-0. 00010423,0.00003544,0.00008421,-0.00002723,-0.00003302,-0.00094208,-0. 00549061,0.00612994,-0.00063211,0.00059762,0.00006479,0.00127448,0.000 19659,0.00028555,0.00521327,-0.00075267,-0.01121146,0.00084438,0.00837 420,-0.00671173,-0.00017260,-0.00044885,0.00013513,-0.00013664,0.00002 626,-0.00000587,0.03099933,-0.18115646,-0.15424584,0.00066352,-0.00317 245,-0.00944769,-0.03594453,0.18126846,0.00078863,-0.00021789,0.000417 25,0.00002554,-0.00007430,-0.00000831,0.00017610,0.00024342,0.00003477 ,0.00267796,0.00490926,-0.00342856,-0.00119967,0.00067959,0.00075180,- 0.00091892,0.00009756,0.00009343,0.00567507,-0.01983250,-0.01288942,-0 .00464864,-0.00677520,0.00403677,0.00011371,0.00034185,-0.00001727,0.0 0007523,-0.00002259,-0.00001253,0.02890740,-0.15201698,-0.22803194,-0. 00114519,-0.00265981,0.00089707,-0.03042030,0.17535408,0.23813930,-0.0 1222281,0.03839093,-0.00512745,-0.00429786,0.00113207,0.00052115,-0.00 464384,0.00110221,0.00018247,0.00068577,0.00195940,-0.00065013,-0.0006 4097,-0.00025582,-0.00000087,-0.00063583,-0.00026013,0.00036795,0.0003 8269,0.00034524,0.00007043,0.00012048,-0.00006037,-0.00018106,-0.22373 180,0.18990781,-0.02056604,0.01245653,-0.02405256,0.00471687,-0.000008 87,-0.00019996,0.00008972,-0.00001488,-0.00000187,-0.00000514,-0.00000 022,0.00005030,-0.00007583,0.75779113,0.00681759,-0.00335923,0.0022085 6,-0.00132346,0.00124407,-0.00093390,-0.00142876,0.00148969,0.00054934 ,-0.00032771,0.00081208,-0.00040337,0.00052807,0.00049388,-0.00091564, 0.00084559,0.00070233,0.00060286,-0.00043819,-0.00053907,0.00028139,0. 00010963,-0.00002149,-0.00006220,0.18578754,-0.55946626,0.07737884,0.0 1698273,-0.02638363,0.00546552,0.00009606,-0.00006157,0.00000162,0.000 03404,0.00005848,-0.00003747,-0.00000961,-0.00002147,0.00001147,-0.113 60480,0.92296339,0.00139263,-0.00180290,0.01097621,0.00164381,-0.00034 984,-0.00030381,-0.00005380,-0.00061562,-0.00027018,-0.00020474,-0.000 67016,-0.00112011,-0.00013137,0.00032953,0.00047100,0.00019688,-0.0004 3047,0.00020968,0.00004076,0.00018721,0.00032190,-0.00013122,0.0000514 2,0.00002325,-0.01966639,0.07684154,-0.08625830,-0.00372126,0.01057118 ,0.00883859,0.00005517,-0.00007186,-0.00006844,0.00000346,0.00003866,0 .00000073,0.00002895,0.00001856,0.00002808,-0.05140003,-0.14538391,0.1 8445405,0.00192422,0.00156000,0.00134588,-0.00011630,0.00016161,-0.000 04311,-0.00079912,0.00038085,-0.00004146,0.00029399,0.00006969,-0.0000 3554,0.00013583,0.00005406,0.00015740,0.00006734,-0.00000460,-0.000195 14,0.00011391,0.00000667,-0.00004354,-0.00006446,0.00003480,-0.0000071 9,-0.01144641,-0.00205080,0.00279594,0.00137457,0.00024703,-0.00151336 ,-0.00010419,0.00005203,0.00004226,-0.00005060,-0.00001070,-0.00001396 ,0.00001920,0.00000023,-0.00000939,-0.36416282,0.04230388,0.03018820,0 .38702534,-0.00058416,-0.00360655,0.00400300,0.00143253,-0.00051692,-0 .00010712,0.00030443,-0.00018583,-0.00015372,-0.00073757,-0.00028384,0 .00013887,0.00016675,0.00020110,0.00033073,-0.00000436,0.00006777,-0.0 0041804,0.00013511,0.00042078,-0.00009461,-0.00012108,-0.00000191,0.00 004314,0.04075634,-0.00220491,-0.00292783,-0.00018565,0.00074514,-0.00 229623,-0.00000415,0.00003631,-0.00000999,-0.00001443,-0.00004577,0.00 002985,0.00001204,0.00000470,-0.00000489,0.03309982,-0.07357912,0.0013 5787,-0.04700975,0.07225582,0.00179799,0.00369274,0.01442500,0.0025321 7,-0.00091766,-0.00056097,-0.00289995,0.00085433,-0.00018073,0.0001069 6,0.00003994,-0.00007451,0.00007171,-0.00004427,-0.00007793,-0.0001424 2,-0.00000305,0.00015251,-0.00003659,-0.00001433,0.00020476,0.00004023 ,-0.00004832,-0.00004225,-0.00600226,0.00231336,0.00817524,-0.00143028 ,-0.00235889,-0.00987774,0.00003994,-0.00000416,-0.00008030,0.00001202 ,0.00000768,-0.00000437,-0.00001533,-0.00001633,-0.00000982,0.03209102 ,0.00024551,-0.05117834,-0.03408274,-0.00282157,0.03522533,0.00021211, -0.00069018,-0.00107586,-0.00001233,-0.00012691,0.00008517,0.00033078, -0.00033913,0.00000516,-0.00171820,0.00092177,0.00010088,-0.00109175,0 .00026916,0.00004986,-0.00104267,0.00036286,0.00006102,0.00004296,0.00 040217,-0.00009814,0.00004192,-0.00004396,0.00000640,0.01443836,0.0150 3169,-0.00371718,-0.00033874,0.00348627,0.00108904,0.00007622,-0.00009 861,-0.00003945,0.00002938,-0.00002795,0.00004469,-0.00001182,0.000032 56,-0.00002168,-0.16107669,-0.13637258,0.04175893,-0.01421049,-0.02724 587,0.00791750,0.16433095,-0.00163512,0.00066506,-0.00192655,-0.000282 17,0.00025478,-0.00001299,0.00032151,-0.00005965,0.00003810,0.00022485 ,-0.00007707,0.00020026,0.00012836,0.00044369,0.00048624,0.00031107,0. 00024561,-0.00084572,0.00025995,0.00054560,-0.00037168,-0.00019057,0.0 0004496,0.00004545,-0.02322858,-0.02445214,0.00977794,0.00319331,-0.00 317626,0.00320304,-0.00015658,0.00009785,0.00010144,-0.00007797,-0.000 08043,0.00002154,0.00004048,0.00001988,-0.00003306,-0.12755227,-0.2643 3207,0.05992877,0.00420502,0.00669323,-0.00092499,0.14443870,0.2831669 5,-0.00086035,-0.00203995,-0.00923892,-0.00147107,0.00087624,0.0001938 2,0.00146941,-0.00079710,0.00014418,0.00031427,0.00006424,0.00080015,- 0.00079623,-0.00021862,-0.00027255,0.00093356,-0.00011479,-0.00024255, -0.00012274,-0.00032669,-0.00060442,0.00013794,-0.00002874,0.00001098, 0.00410451,0.00512783,0.00764138,0.00115185,0.00317909,0.01352753,-0.0 0009391,0.00007193,0.00008267,-0.00000562,-0.00002028,-0.00001200,-0.0 0001795,-0.00000734,-0.00000060,0.03996693,0.06099140,-0.06612431,0.00 145574,0.00293055,0.00390413,-0.04616636,-0.06968776,0.05019051||-0.00 000767,-0.00001824,0.00004093,0.00001143,-0.00000495,0.00000363,-0.000 01002,0.00001136,0.00000461,0.00002079,0.00007542,-0.00004530,-0.00001 928,-0.00000454,0.00000080,-0.00000607,0.00000099,0.00001820,-0.000026 41,-0.00006847,0.00000264,0.00000787,0.00001205,-0.00000445,-0.0000022 4,-0.00003328,-0.00003589,0.00000208,0.00000233,0.00000164,0.00001493, -0.00000277,0.00000446,0.00000593,0.00001243,0.00000146,0.00000353,0.0 0000209,0.00000308,0.00000366,0.00000238,0.00000187,0.00000166,0.00000 806,0.00000942,-0.00000021,0.00000514,-0.00000710|||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Nov 25 03:58:18 2015.