Entering Link 1 = C:\G03W\l1.exe PID= 2796. 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\Gauche\Gauche3\react_guache3_HF321 G_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 0.70283 0.9582 -0.26247 H 0.5362 1.32603 -1.27186 H 1.36275 1.65958 0.23597 C -0.6597 0.91657 0.48201 H -1.01022 1.93653 0.61537 H -0.51554 0.48324 1.46471 C 1.35238 -0.40212 -0.31707 H 0.77258 -1.17407 -0.79007 C -1.69695 0.13541 -0.28723 H -1.95536 0.53921 -1.25193 C 2.53769 -0.6836 0.18136 H 2.95453 -1.67125 0.12524 H 3.14284 0.06118 0.66541 C -2.27577 -0.96979 0.13296 H -2.04339 -1.40217 1.08875 H -3.00724 -1.48639 -0.45896 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 0.702835 0.958205 -0.262467 2 1 0 0.536197 1.326029 -1.271864 3 1 0 1.362749 1.659580 0.235972 4 6 0 -0.659704 0.916575 0.482006 5 1 0 -1.010223 1.936526 0.615373 6 1 0 -0.515544 0.483243 1.464707 7 6 0 1.352377 -0.402121 -0.317069 8 1 0 0.772582 -1.174071 -0.790071 9 6 0 -1.696948 0.135413 -0.287227 10 1 0 -1.955364 0.539208 -1.251933 11 6 0 2.537687 -0.683598 0.181358 12 1 0 2.954528 -1.671252 0.125241 13 1 0 3.142842 0.061178 0.665413 14 6 0 -2.275769 -0.969787 0.132962 15 1 0 -2.043392 -1.402173 1.088745 16 1 0 -3.007244 -1.486385 -0.458959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087172 0.000000 3 H 1.084368 1.751574 0.000000 4 C 1.553217 2.161918 2.168617 0.000000 5 H 2.159232 2.515112 2.419016 1.086716 0.000000 6 H 2.166372 3.050454 2.534076 1.083633 1.754453 7 C 1.508434 2.136418 2.134613 2.534945 3.452621 8 H 2.197687 2.557049 3.070934 2.835563 3.850906 9 C 2.537037 2.715513 3.458116 1.509241 2.128447 10 H 2.867163 2.612922 3.805124 2.197199 2.516470 11 C 2.501835 3.186913 2.621821 3.588070 4.431826 12 H 3.483458 4.096818 3.693299 4.459461 5.382893 13 H 2.760299 3.485323 2.430645 3.901883 4.557124 14 C 3.570098 3.892488 4.490322 2.508358 3.206397 15 H 3.865090 4.435069 4.658685 2.767547 3.526816 16 H 4.447394 4.596353 5.429260 3.488636 4.105923 6 7 8 9 10 6 H 0.000000 7 C 2.729052 0.000000 8 H 3.080582 1.075081 0.000000 9 C 2.141489 3.096484 2.840101 0.000000 10 H 3.075117 3.563877 3.254279 1.077259 0.000000 11 C 3.511513 1.316290 2.073604 4.338488 4.872072 12 H 4.298537 2.091225 2.417825 5.007034 5.557858 13 H 3.768395 2.094202 3.043420 4.933213 5.467763 14 C 2.642581 3.699759 3.191577 1.316457 2.073080 15 H 2.455699 3.808892 3.392888 2.092246 3.042283 16 H 3.713286 4.494670 3.807133 2.092032 2.416255 11 12 13 14 15 11 C 0.000000 12 H 1.073483 0.000000 13 H 1.074808 1.824434 0.000000 14 C 4.822199 5.277132 5.541456 0.000000 15 H 4.725038 5.097053 5.405333 1.074467 0.000000 16 H 5.639214 5.993179 6.440708 1.073452 1.825237 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 0.702835 0.958205 -0.262467 2 1 0 0.536197 1.326029 -1.271864 3 1 0 1.362749 1.659580 0.235972 4 6 0 -0.659704 0.916575 0.482006 5 1 0 -1.010223 1.936526 0.615373 6 1 0 -0.515544 0.483243 1.464707 7 6 0 1.352377 -0.402121 -0.317069 8 1 0 0.772582 -1.174071 -0.790071 9 6 0 -1.696948 0.135413 -0.287227 10 1 0 -1.955364 0.539208 -1.251933 11 6 0 2.537687 -0.683598 0.181358 12 1 0 2.954528 -1.671252 0.125241 13 1 0 3.142842 0.061178 0.665413 14 6 0 -2.275769 -0.969787 0.132962 15 1 0 -2.043392 -1.402173 1.088745 16 1 0 -3.007244 -1.486385 -0.458959 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0069891 1.9303967 1.6596774 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 217.6669806823 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) = -231.692661217 A.U. after 12 cycles Convg = 0.2711D-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= 7.16D-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. 20 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.78 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 -- -11.17352 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52245 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52542 Alpha virt. eigenvalues -- 0.59833 0.60601 0.86676 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08679 1.10366 1.11576 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29575 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40323 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53732 1.59665 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77060 2.01323 2.08160 2.33003 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462640 0.383746 0.393970 0.248856 -0.044839 -0.041345 2 H 0.383746 0.514270 -0.023284 -0.048723 -0.000459 0.003158 3 H 0.393970 -0.023284 0.491658 -0.037507 -0.002191 -0.000746 4 C 0.248856 -0.048723 -0.037507 5.455961 0.386854 0.388731 5 H -0.044839 -0.000459 -0.002191 0.386854 0.503831 -0.021921 6 H -0.041345 0.003158 -0.000746 0.388731 -0.021921 0.489425 7 C 0.265650 -0.048376 -0.050603 -0.090478 0.004086 -0.000314 8 H -0.039532 -0.000047 0.002172 -0.001729 0.000020 0.000339 9 C -0.091477 -0.001454 0.003525 0.270166 -0.048694 -0.048855 10 H 0.000039 0.001979 -0.000037 -0.040635 -0.000655 0.002209 11 C -0.080361 0.000663 0.001973 0.000542 -0.000026 0.000862 12 H 0.002671 -0.000066 0.000058 -0.000070 0.000001 -0.000011 13 H -0.001840 0.000083 0.002396 0.000012 -0.000001 0.000046 14 C 0.000614 0.000180 -0.000048 -0.078900 0.001060 0.001850 15 H 0.000001 0.000006 0.000000 -0.001786 0.000055 0.002247 16 H -0.000071 0.000000 0.000001 0.002579 -0.000063 0.000054 7 8 9 10 11 12 1 C 0.265650 -0.039532 -0.091477 0.000039 -0.080361 0.002671 2 H -0.048376 -0.000047 -0.001454 0.001979 0.000663 -0.000066 3 H -0.050603 0.002172 0.003525 -0.000037 0.001973 0.000058 4 C -0.090478 -0.001729 0.270166 -0.040635 0.000542 -0.000070 5 H 0.004086 0.000020 -0.048694 -0.000655 -0.000026 0.000001 6 H -0.000314 0.000339 -0.048855 0.002209 0.000862 -0.000011 7 C 5.290730 0.394986 -0.000175 0.000154 0.544572 -0.051775 8 H 0.394986 0.441868 0.004261 0.000078 -0.038967 -0.001941 9 C -0.000175 0.004261 5.288893 0.397756 0.000198 0.000001 10 H 0.000154 0.000078 0.397756 0.460411 0.000000 0.000000 11 C 0.544572 -0.038967 0.000198 0.000000 5.195722 0.396780 12 H -0.051775 -0.001941 0.000001 0.000000 0.396780 0.467848 13 H -0.054819 0.002189 -0.000001 0.000000 0.399799 -0.021973 14 C 0.000109 0.001675 0.541981 -0.041058 0.000054 0.000000 15 H 0.000066 0.000050 -0.054379 0.002299 0.000004 0.000000 16 H 0.000002 0.000035 -0.051578 -0.002096 0.000000 0.000000 13 14 15 16 1 C -0.001840 0.000614 0.000001 -0.000071 2 H 0.000083 0.000180 0.000006 0.000000 3 H 0.002396 -0.000048 0.000000 0.000001 4 C 0.000012 -0.078900 -0.001786 0.002579 5 H -0.000001 0.001060 0.000055 -0.000063 6 H 0.000046 0.001850 0.002247 0.000054 7 C -0.054819 0.000109 0.000066 0.000002 8 H 0.002189 0.001675 0.000050 0.000035 9 C -0.000001 0.541981 -0.054379 -0.051578 10 H 0.000000 -0.041058 0.002299 -0.002096 11 C 0.399799 0.000054 0.000004 0.000000 12 H -0.021973 0.000000 0.000000 0.000000 13 H 0.472548 0.000000 0.000000 0.000000 14 C 0.000000 5.195640 0.399408 0.395995 15 H 0.000000 0.399408 0.464955 -0.021371 16 H 0.000000 0.395995 -0.021371 0.466345 Mulliken atomic charges: 1 1 C -0.458720 2 H 0.218324 3 H 0.218666 4 C -0.453873 5 H 0.222942 6 H 0.224271 7 C -0.203816 8 H 0.234543 9 C -0.210169 10 H 0.219556 11 C -0.421815 12 H 0.208478 13 H 0.201563 14 C -0.418561 15 H 0.208446 16 H 0.210167 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021731 2 H 0.000000 3 H 0.000000 4 C -0.006660 5 H 0.000000 6 H 0.000000 7 C 0.030727 8 H 0.000000 9 C 0.009387 10 H 0.000000 11 C -0.011774 12 H 0.000000 13 H 0.000000 14 C 0.000052 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.099772 2 H -0.025673 3 H -0.034443 4 C 0.086285 5 H -0.042532 6 H -0.016446 7 C 0.001374 8 H 0.031146 9 C 0.018957 10 H 0.013689 11 C -0.130999 12 H 0.030386 13 H 0.031999 14 C -0.136700 15 H 0.039315 16 H 0.033870 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039656 2 H 0.000000 3 H 0.000000 4 C 0.027307 5 H 0.000000 6 H 0.000000 7 C 0.032520 8 H 0.000000 9 C 0.032646 10 H 0.000000 11 C -0.068614 12 H 0.000000 13 H 0.000000 14 C -0.063515 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 771.9975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1585 Y= 0.2968 Z= -0.0520 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0499 YY= -37.4377 ZZ= -39.2184 XY= 0.8908 XZ= 2.1004 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1479 YY= 1.4643 ZZ= -0.3164 XY= 0.8908 XZ= 2.1004 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7593 YYY= -0.4739 ZZZ= -0.0862 XYY= 0.1299 XXY= -4.9264 XXZ= 1.0523 XZZ= -4.0072 YZZ= 0.8150 YYZ= 0.1316 XYZ= 1.8089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7692 YYYY= -212.9193 ZZZZ= -89.9965 XXXY= 11.2219 XXXZ= 30.2749 YYYX= -2.8029 YYYZ= 1.4238 ZZZX= 2.5778 ZZZY= -2.9694 XXYY= -148.5202 XXZZ= -145.8601 YYZZ= -50.9642 XXYZ= 1.3026 YYXZ= -0.0214 ZZXY= 3.3556 N-N= 2.176669806823D+02 E-N=-9.735508577087D+02 KE= 2.312811971230D+02 Exact polarizability: 68.883 5.316 58.971 9.045 -4.002 42.501 Approx polarizability: 51.608 4.505 51.029 8.479 -4.411 39.060 Full mass-weighted force constant matrix: Low frequencies --- -2.7706 -1.8995 -1.7457 -0.0007 -0.0005 -0.0005 Low frequencies --- 74.4933 104.9562 130.5407 Diagonal vibrational polarizability: 3.2418338 1.3614702 2.8286956 Diagonal vibrational hyperpolarizability: -58.1830948 -10.6874532 9.8379417 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 -- 74.4933 104.9562 130.5407 Red. masses -- 2.7435 2.1174 2.2089 Frc consts -- 0.0090 0.0137 0.0222 IR Inten -- 0.0185 0.0506 0.0855 Raman Activ -- 13.1518 6.6531 3.8156 Depolar (P) -- 0.7376 0.7463 0.7450 Depolar (U) -- 0.8490 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.06 -0.04 -0.06 -0.03 0.02 0.06 0.14 2 1 0.02 -0.13 0.03 -0.06 -0.19 -0.07 0.17 0.16 0.15 3 1 -0.03 -0.02 0.03 0.00 -0.01 -0.15 0.02 -0.03 0.28 4 6 -0.02 -0.06 0.01 -0.02 0.07 0.02 -0.08 0.11 -0.05 5 1 -0.01 -0.06 0.01 0.06 0.10 0.00 -0.15 0.11 -0.25 6 1 -0.08 -0.08 0.01 -0.02 0.08 0.02 -0.20 0.27 0.04 7 6 0.06 -0.05 0.13 -0.07 -0.08 0.13 -0.09 0.01 0.08 8 1 -0.02 -0.15 0.39 -0.17 -0.17 0.40 -0.21 0.06 0.16 9 6 -0.02 -0.02 -0.05 -0.07 0.12 0.04 0.08 -0.07 -0.08 10 1 0.14 -0.07 -0.11 -0.28 0.28 0.17 0.22 -0.27 -0.19 11 6 0.20 0.10 -0.12 0.03 0.01 -0.05 -0.02 -0.09 -0.13 12 1 0.25 0.12 -0.08 0.01 -0.01 0.07 -0.11 -0.12 -0.21 13 1 0.28 0.22 -0.39 0.14 0.10 -0.32 0.12 -0.14 -0.22 14 6 -0.21 0.09 -0.02 0.15 -0.05 -0.10 0.08 -0.03 0.04 15 1 -0.38 0.14 0.05 0.37 -0.22 -0.23 -0.04 0.17 0.16 16 1 -0.21 0.13 -0.06 0.13 -0.03 -0.09 0.21 -0.19 0.02 4 5 6 A A A Frequencies -- 290.7115 381.5143 447.0288 Red. masses -- 2.0313 1.9936 1.9660 Frc consts -- 0.1011 0.1710 0.2315 IR Inten -- 0.1904 3.6206 0.7328 Raman Activ -- 3.0684 8.9653 3.4565 Depolar (P) -- 0.7093 0.6857 0.1199 Depolar (U) -- 0.8299 0.8136 0.2142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.09 0.07 0.15 -0.04 -0.01 0.03 -0.05 2 1 -0.23 -0.09 -0.11 0.10 0.12 -0.06 -0.12 -0.15 -0.10 3 1 0.03 0.13 -0.29 -0.03 0.20 0.02 -0.02 0.16 -0.22 4 6 0.09 -0.04 0.10 0.04 -0.08 -0.08 -0.02 0.13 0.03 5 1 0.01 -0.08 0.22 -0.05 -0.14 0.11 -0.05 0.17 -0.29 6 1 0.21 -0.13 0.04 0.13 -0.21 -0.15 -0.01 0.43 0.16 7 6 -0.11 0.02 0.04 0.03 0.13 0.09 0.09 0.05 0.01 8 1 -0.24 -0.03 0.28 -0.17 0.15 0.30 0.11 0.08 -0.08 9 6 0.17 -0.05 0.02 -0.07 -0.04 -0.02 0.00 -0.04 0.14 10 1 0.42 -0.12 -0.07 -0.30 0.08 0.09 0.07 -0.05 0.12 11 6 -0.10 0.02 0.00 0.01 -0.09 0.01 0.07 -0.08 0.00 12 1 -0.20 -0.03 0.20 -0.30 -0.24 0.10 -0.04 -0.12 -0.14 13 1 0.02 0.08 -0.24 0.30 -0.21 -0.18 0.14 -0.22 0.12 14 6 0.00 0.01 -0.06 -0.05 -0.04 0.02 -0.10 -0.09 -0.07 15 1 -0.27 0.04 0.03 0.16 -0.15 -0.08 -0.33 -0.26 -0.09 16 1 0.11 0.04 -0.22 -0.25 0.08 0.17 0.01 0.05 -0.32 7 8 9 A A A Frequencies -- 505.5047 678.9695 761.5646 Red. masses -- 1.8145 1.4509 1.4996 Frc consts -- 0.2732 0.3941 0.5125 IR Inten -- 0.5880 6.3337 19.9909 Raman Activ -- 4.3200 8.3022 10.2298 Depolar (P) -- 0.7498 0.5486 0.7500 Depolar (U) -- 0.8570 0.7085 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.03 -0.04 -0.02 0.03 -0.07 -0.02 0.04 2 1 0.32 0.27 0.09 -0.10 -0.25 -0.05 -0.25 0.08 0.10 3 1 0.17 -0.22 0.29 -0.03 0.11 -0.16 -0.07 -0.01 0.02 4 6 0.09 0.03 -0.06 0.05 -0.02 -0.03 -0.06 -0.02 0.05 5 1 0.04 0.04 -0.24 -0.08 -0.05 -0.17 -0.11 0.00 -0.28 6 1 0.10 0.22 0.02 -0.01 0.10 0.03 -0.24 0.22 0.18 7 6 -0.08 -0.05 -0.04 -0.06 0.02 0.10 0.07 0.01 -0.12 8 1 -0.14 -0.07 0.08 0.05 0.10 -0.17 -0.03 -0.09 0.15 9 6 0.02 -0.06 0.08 0.11 -0.05 -0.03 0.09 -0.03 -0.03 10 1 -0.13 0.04 0.16 -0.12 0.15 0.11 -0.03 0.14 0.07 11 6 -0.07 0.09 0.00 -0.02 0.02 -0.02 0.02 -0.02 0.02 12 1 0.05 0.13 0.21 0.13 0.10 -0.45 -0.20 -0.14 0.47 13 1 -0.17 0.27 -0.15 -0.12 -0.08 0.25 0.16 0.05 -0.26 14 6 -0.08 -0.06 -0.02 0.00 0.03 0.00 0.02 0.04 0.00 15 1 -0.07 -0.31 -0.14 0.24 -0.17 -0.15 0.22 -0.06 -0.10 16 1 -0.22 0.19 -0.07 -0.36 0.33 0.20 -0.26 0.23 0.18 10 11 12 A A A Frequencies -- 885.8056 902.8758 1040.6686 Red. masses -- 2.2946 2.0438 1.7114 Frc consts -- 1.0608 0.9816 1.0920 IR Inten -- 1.9207 1.7989 2.6232 Raman Activ -- 14.8680 2.6039 1.9691 Depolar (P) -- 0.1873 0.6492 0.7466 Depolar (U) -- 0.3155 0.7873 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.13 0.00 0.13 -0.12 0.08 -0.10 -0.07 -0.04 2 1 -0.13 -0.11 -0.05 -0.23 -0.36 0.05 0.09 0.23 0.05 3 1 0.33 0.18 -0.36 0.16 0.11 -0.28 0.04 -0.35 0.18 4 6 -0.04 0.14 0.15 0.10 -0.05 0.06 0.09 0.13 0.06 5 1 -0.21 0.05 0.33 0.30 0.07 -0.32 0.16 0.13 0.22 6 1 -0.06 -0.07 0.07 -0.20 0.21 0.21 0.25 0.01 -0.01 7 6 0.00 -0.12 -0.03 -0.01 0.12 -0.01 0.00 0.02 0.01 8 1 -0.07 -0.03 -0.07 -0.11 0.19 0.02 0.23 -0.19 0.06 9 6 -0.03 -0.07 -0.13 -0.10 0.01 -0.06 -0.01 -0.04 -0.07 10 1 -0.12 0.00 -0.07 0.00 0.02 -0.09 0.02 -0.01 -0.07 11 6 0.03 -0.04 0.00 -0.07 0.06 -0.02 0.01 0.06 0.02 12 1 0.31 0.08 0.11 -0.24 -0.01 0.02 -0.33 -0.08 -0.18 13 1 -0.21 0.16 -0.01 0.01 0.00 -0.04 0.31 -0.23 0.06 14 6 -0.05 -0.05 -0.01 -0.04 -0.03 -0.02 -0.04 -0.05 -0.03 15 1 0.19 0.04 -0.03 0.07 0.19 0.06 0.14 0.08 -0.01 16 1 -0.26 -0.09 0.28 0.07 -0.32 0.10 -0.24 -0.11 0.26 13 14 15 A A A Frequencies -- 1065.8013 1082.5790 1110.5697 Red. masses -- 1.7257 1.9959 1.2485 Frc consts -- 1.1549 1.3782 0.9072 IR Inten -- 4.3480 8.7976 92.7486 Raman Activ -- 4.7731 10.7107 1.4176 Depolar (P) -- 0.7453 0.4815 0.7128 Depolar (U) -- 0.8541 0.6500 0.8323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.12 0.00 -0.12 0.00 0.16 0.00 -0.01 0.02 2 1 -0.16 0.25 0.06 -0.30 -0.19 0.12 -0.05 -0.03 0.01 3 1 -0.21 0.12 0.13 -0.13 0.20 -0.11 -0.01 0.01 -0.01 4 6 0.14 -0.06 0.00 0.14 0.10 -0.10 0.01 0.01 -0.01 5 1 0.08 -0.03 -0.33 0.28 0.10 0.24 0.03 0.02 0.04 6 1 0.21 0.31 0.15 0.06 -0.21 -0.23 -0.02 -0.03 -0.02 7 6 0.00 -0.06 0.01 0.02 -0.01 -0.04 0.01 0.01 -0.02 8 1 -0.07 -0.03 0.02 -0.07 0.05 -0.03 0.12 0.07 -0.26 9 6 -0.04 0.01 0.00 -0.02 -0.01 -0.03 0.00 0.00 -0.01 10 1 0.14 0.19 0.02 -0.20 -0.29 -0.11 0.03 -0.10 -0.06 11 6 0.03 -0.06 0.02 0.02 -0.03 -0.03 -0.06 -0.03 0.12 12 1 0.33 0.06 -0.01 0.04 -0.05 0.37 0.19 0.10 -0.38 13 1 -0.13 0.10 -0.02 -0.13 0.08 0.00 0.32 0.19 -0.69 14 6 -0.05 -0.01 -0.04 0.00 -0.02 0.04 -0.02 0.02 0.02 15 1 0.19 0.26 0.03 -0.17 -0.27 -0.03 0.13 -0.17 -0.10 16 1 0.08 -0.39 0.13 0.02 0.16 -0.16 0.09 -0.02 -0.08 16 17 18 A A A Frequencies -- 1113.8870 1166.5338 1168.6081 Red. masses -- 1.2461 1.1669 1.2072 Frc consts -- 0.9109 0.9356 0.9713 IR Inten -- 58.5790 0.9979 3.3713 Raman Activ -- 1.9847 5.5968 2.6024 Depolar (P) -- 0.7392 0.7322 0.6816 Depolar (U) -- 0.8501 0.8454 0.8107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 2 1 -0.03 -0.01 0.01 -0.11 0.11 0.05 0.11 -0.06 -0.05 3 1 -0.03 0.03 0.00 0.04 -0.01 -0.03 -0.10 0.04 0.06 4 6 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 5 1 0.04 0.01 -0.02 0.10 0.02 -0.02 0.05 0.01 0.01 6 1 0.02 0.00 -0.01 -0.13 -0.01 0.02 0.05 0.03 0.01 7 6 0.01 0.00 -0.01 0.03 0.01 -0.07 -0.02 0.01 0.05 8 1 0.00 0.03 -0.05 -0.26 -0.16 0.57 0.08 0.16 -0.33 9 6 -0.01 0.01 0.00 -0.05 0.03 0.01 -0.06 0.05 0.05 10 1 -0.22 0.16 0.12 0.22 -0.28 -0.20 0.55 -0.30 -0.26 11 6 -0.02 -0.02 0.03 -0.02 -0.01 0.05 0.01 -0.01 -0.03 12 1 0.09 0.04 -0.10 0.18 0.10 -0.40 -0.01 -0.04 0.26 13 1 0.06 0.07 -0.19 -0.06 -0.06 0.18 -0.05 0.08 -0.11 14 6 0.10 -0.08 -0.06 0.04 -0.02 0.00 0.04 -0.04 -0.04 15 1 -0.57 0.43 0.33 0.02 -0.14 -0.05 0.16 -0.02 -0.06 16 1 -0.32 0.24 0.19 -0.17 0.22 0.05 -0.36 0.19 0.25 19 20 21 A A A Frequencies -- 1222.3712 1269.1151 1373.4373 Red. masses -- 1.5115 1.7418 1.3085 Frc consts -- 1.3307 1.6529 1.4542 IR Inten -- 2.9773 4.0885 0.5432 Raman Activ -- 0.7552 5.7429 13.1089 Depolar (P) -- 0.5352 0.3197 0.5707 Depolar (U) -- 0.6972 0.4845 0.7267 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.02 0.01 0.05 0.13 -0.03 0.00 0.03 2 1 -0.31 0.28 0.10 -0.05 -0.28 0.01 0.37 -0.28 -0.14 3 1 0.23 -0.04 -0.11 0.14 0.17 -0.22 -0.05 0.03 0.02 4 6 0.05 -0.07 0.02 0.00 0.00 -0.12 0.03 -0.02 0.07 5 1 0.03 -0.04 -0.20 -0.39 -0.15 0.07 -0.43 -0.16 -0.08 6 1 -0.29 0.06 0.13 0.13 -0.06 -0.17 0.52 0.30 0.14 7 6 -0.05 -0.10 0.05 0.00 -0.09 -0.07 0.02 0.00 -0.03 8 1 0.33 -0.21 -0.24 0.14 -0.28 0.08 -0.01 -0.03 0.05 9 6 -0.06 0.02 -0.04 0.00 0.03 0.10 -0.08 0.00 -0.08 10 1 -0.12 -0.21 -0.12 0.29 0.12 0.06 -0.08 -0.10 -0.12 11 6 0.02 0.06 -0.01 -0.02 0.07 0.02 -0.01 0.01 0.00 12 1 -0.25 -0.06 -0.02 -0.31 -0.04 -0.14 -0.06 -0.01 0.00 13 1 0.23 -0.16 0.05 0.25 -0.16 0.02 0.01 0.00 -0.02 14 6 0.05 0.01 0.04 -0.02 -0.01 -0.05 0.05 0.03 0.04 15 1 -0.18 -0.16 0.01 0.14 0.21 0.02 -0.10 -0.11 0.00 16 1 0.05 0.21 -0.15 -0.05 -0.18 0.14 0.08 0.21 -0.16 22 23 24 A A A Frequencies -- 1401.1150 1462.4040 1466.1355 Red. masses -- 1.2352 1.2499 1.2665 Frc consts -- 1.4287 1.5749 1.6040 IR Inten -- 0.8851 0.2947 0.4515 Raman Activ -- 16.5942 30.9401 31.0338 Depolar (P) -- 0.6677 0.7499 0.2452 Depolar (U) -- 0.8008 0.8571 0.3938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 -0.04 0.03 0.01 0.00 0.01 0.00 2 1 -0.17 0.16 0.10 0.23 -0.09 -0.08 0.09 -0.05 -0.03 3 1 0.55 -0.46 -0.19 0.11 -0.04 -0.07 -0.05 0.06 0.02 4 6 0.04 0.01 -0.04 0.02 0.00 -0.01 0.02 0.00 0.01 5 1 -0.49 -0.18 -0.01 0.06 0.02 -0.01 -0.02 -0.02 0.01 6 1 -0.02 -0.03 -0.05 -0.24 -0.06 0.00 -0.10 0.00 0.03 7 6 0.00 0.09 0.03 0.03 0.04 0.01 0.04 0.05 0.03 8 1 -0.03 0.13 -0.01 0.35 -0.26 0.11 0.54 -0.40 0.17 9 6 -0.02 0.01 0.03 -0.01 0.03 -0.06 0.02 -0.02 0.05 10 1 0.02 -0.04 -0.01 0.40 0.53 0.04 -0.31 -0.40 -0.02 11 6 0.02 -0.05 0.00 -0.04 -0.03 -0.03 -0.07 -0.05 -0.05 12 1 0.20 0.02 0.11 0.02 0.00 0.02 -0.01 -0.01 -0.01 13 1 -0.07 0.06 -0.03 -0.18 0.11 -0.07 -0.31 0.18 -0.10 14 6 0.01 0.01 -0.01 0.00 -0.06 0.07 -0.01 0.04 -0.06 15 1 0.01 0.06 0.01 -0.21 -0.29 0.03 0.15 0.22 -0.02 16 1 0.02 -0.01 -0.01 0.00 -0.03 0.03 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 1479.2682 1506.9006 1613.5699 Red. masses -- 1.2491 1.3153 1.1751 Frc consts -- 1.6104 1.7597 1.8027 IR Inten -- 1.2609 3.5039 2.8640 Raman Activ -- 5.9552 3.0810 15.9662 Depolar (P) -- 0.6389 0.7500 0.2887 Depolar (U) -- 0.7797 0.8571 0.4480 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.02 -0.08 0.08 0.05 0.02 0.01 0.00 2 1 -0.49 0.20 0.20 0.33 -0.20 -0.13 -0.08 -0.15 -0.03 3 1 0.05 0.03 -0.04 0.48 -0.24 -0.23 -0.03 -0.05 0.13 4 6 -0.10 -0.01 -0.03 -0.08 -0.06 0.00 -0.02 -0.01 0.02 5 1 0.18 0.08 -0.02 0.57 0.17 -0.08 -0.07 -0.01 -0.17 6 1 0.68 0.12 -0.09 0.17 0.06 0.01 0.14 -0.07 -0.04 7 6 0.00 0.02 0.03 -0.02 0.01 -0.02 -0.04 0.03 -0.02 8 1 0.22 -0.15 0.05 -0.03 0.00 -0.01 0.09 -0.10 0.03 9 6 -0.02 -0.01 -0.03 0.02 -0.02 0.02 0.06 0.08 0.00 10 1 0.12 0.14 0.00 -0.08 -0.09 0.02 -0.16 -0.18 -0.06 11 6 -0.02 -0.02 -0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 12 1 0.02 0.00 -0.01 0.11 0.02 0.08 0.26 0.09 0.15 13 1 -0.12 0.06 -0.02 0.12 -0.08 0.01 0.19 -0.19 0.04 14 6 0.01 0.00 0.02 0.00 0.01 -0.02 0.00 0.02 -0.02 15 1 0.00 -0.04 0.00 0.09 0.10 -0.01 -0.34 -0.38 -0.10 16 1 0.01 0.10 -0.06 -0.01 0.04 -0.02 -0.07 -0.41 0.42 28 29 30 A A A Frequencies -- 1618.3423 1648.5212 1649.5619 Red. masses -- 1.1853 1.0901 1.0987 Frc consts -- 1.8291 1.7455 1.7614 IR Inten -- 2.1603 14.1128 4.4234 Raman Activ -- 17.2194 18.5066 6.5574 Depolar (P) -- 0.7044 0.7413 0.6472 Depolar (U) -- 0.8265 0.8514 0.7858 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.02 -0.06 0.02 0.00 -0.05 0.01 2 1 -0.06 -0.12 -0.03 0.34 0.42 0.12 0.20 0.33 0.10 3 1 -0.14 0.04 0.14 -0.05 0.34 -0.44 -0.02 0.23 -0.33 4 6 0.02 0.01 -0.01 0.00 0.02 0.05 -0.01 -0.04 -0.05 5 1 -0.03 -0.01 0.10 -0.06 0.05 -0.41 0.04 -0.09 0.53 6 1 -0.11 0.02 0.02 0.10 -0.38 -0.16 -0.08 0.51 0.21 7 6 -0.08 0.05 -0.03 -0.02 0.00 0.00 -0.01 0.01 0.00 8 1 0.17 -0.19 0.04 0.03 -0.03 -0.01 0.02 -0.01 -0.01 9 6 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 10 1 0.09 0.10 0.03 0.00 -0.01 0.00 -0.05 -0.04 0.00 11 6 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.49 0.18 0.28 0.09 0.03 0.06 0.08 0.03 0.05 13 1 0.37 -0.37 0.08 0.08 -0.07 0.01 0.07 -0.06 0.01 14 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 15 1 0.18 0.21 0.06 0.02 0.02 0.00 -0.10 -0.10 -0.03 16 1 0.04 0.23 -0.23 0.00 0.02 -0.02 -0.01 -0.11 0.11 31 32 33 A A A Frequencies -- 1855.3835 1856.3009 3187.2196 Red. masses -- 4.0191 4.0201 1.0634 Frc consts -- 8.1516 8.1617 6.3645 IR Inten -- 6.9577 7.0137 22.0528 Raman Activ -- 23.2113 24.5355 57.4089 Depolar (P) -- 0.1498 0.1558 0.5138 Depolar (U) -- 0.2606 0.2696 0.6788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 0.02 -0.01 0.01 0.04 -0.04 2 1 0.02 0.02 0.01 -0.07 0.10 0.03 0.13 -0.26 0.74 3 1 0.00 0.00 -0.03 0.12 -0.12 0.00 -0.24 -0.25 -0.20 4 6 -0.03 -0.04 0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 5 1 -0.12 -0.06 -0.06 0.01 0.01 -0.01 -0.14 0.42 0.05 6 1 0.12 0.09 0.04 0.02 -0.01 -0.01 0.01 -0.04 0.06 7 6 0.01 0.00 0.00 0.33 -0.13 0.13 0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.16 0.38 0.02 -0.01 0.00 0.00 9 6 0.20 0.32 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.28 -0.20 -0.23 0.01 0.01 0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 -0.32 0.09 -0.13 0.00 0.00 0.00 12 1 0.01 0.01 0.01 0.25 0.36 0.20 0.00 -0.01 0.00 13 1 0.00 -0.01 0.00 0.21 -0.49 -0.02 0.01 0.01 0.01 14 6 -0.16 -0.30 0.10 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.36 0.26 0.28 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.12 0.16 -0.43 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3196.1167 3237.5038 3250.9768 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4041 6.7723 6.8359 IR Inten -- 32.1075 23.0509 19.7180 Raman Activ -- 146.1492 98.3377 33.6919 Depolar (P) -- 0.1222 0.5737 0.6044 Depolar (U) -- 0.2178 0.7291 0.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.05 -0.04 -0.06 -0.02 -0.01 -0.03 2 1 -0.07 0.15 -0.42 0.04 -0.11 0.27 0.03 -0.08 0.22 3 1 0.03 0.03 0.03 0.53 0.56 0.40 0.18 0.18 0.13 4 6 0.02 -0.05 -0.04 0.01 -0.03 0.02 -0.02 0.05 -0.06 5 1 -0.25 0.74 0.08 -0.09 0.25 0.04 0.10 -0.29 -0.05 6 1 0.06 -0.18 0.37 -0.04 0.11 -0.25 0.11 -0.34 0.77 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.01 -0.05 -0.06 -0.04 -0.02 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.01 0.02 0.01 -0.02 0.04 -0.04 0.07 -0.15 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 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 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 37 38 39 A A A Frequencies -- 3301.3974 3307.7336 3315.6984 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9013 6.8389 6.9890 IR Inten -- 22.1239 13.4607 5.1670 Raman Activ -- 27.6578 65.8345 125.1135 Depolar (P) -- 0.7456 0.1160 0.1398 Depolar (U) -- 0.8543 0.2079 0.2452 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 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 3 1 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.07 -0.01 0.00 0.00 0.00 -0.01 0.04 0.01 6 1 0.02 -0.06 0.13 0.00 0.00 0.00 -0.01 0.01 -0.03 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.11 -0.15 -0.09 0.00 0.00 0.00 9 6 -0.02 0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 0.04 10 1 0.20 -0.31 0.73 0.00 0.00 -0.01 -0.12 0.19 -0.45 11 6 0.00 0.00 0.00 0.06 -0.01 0.03 0.00 0.00 0.00 12 1 0.00 0.01 0.00 -0.24 0.59 0.04 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.41 -0.52 -0.33 0.00 0.00 0.00 14 6 0.02 0.03 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 15 1 0.07 -0.12 0.28 0.00 0.00 0.00 0.16 -0.28 0.63 16 1 -0.30 -0.21 -0.25 0.00 0.00 0.00 -0.33 -0.23 -0.27 40 41 42 A A A Frequencies -- 3333.9163 3384.3244 3386.3193 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1617 7.5123 7.5277 IR Inten -- 4.2770 23.1574 21.1861 Raman Activ -- 71.7023 60.7272 69.4254 Depolar (P) -- 0.3176 0.5758 0.6130 Depolar (U) -- 0.4821 0.7308 0.7601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 3 1 0.03 0.04 0.03 -0.01 -0.02 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 7 6 -0.05 -0.05 -0.04 0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.51 0.67 0.41 -0.14 -0.18 -0.11 0.01 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.04 0.06 -0.14 11 6 0.02 0.02 0.01 0.00 0.09 0.02 0.00 0.00 0.00 12 1 0.03 -0.06 0.00 0.30 -0.70 -0.04 -0.01 0.02 0.00 13 1 -0.18 -0.22 -0.15 -0.34 -0.40 -0.26 0.01 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.08 15 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.13 0.26 -0.55 16 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.52 -0.37 -0.41 ------------------- - 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 -- 257.56301 934.906891087.40483 X 0.99995 0.00733 0.00732 Y -0.00731 0.99997 -0.00335 Z -0.00734 0.00330 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33628 0.09264 0.07965 Rotational constants (GHZ): 7.00699 1.93040 1.65968 Zero-point vibrational energy 402162.1 (Joules/Mol) 96.11904 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.18 151.01 187.82 418.27 548.91 (Kelvin) 643.17 727.31 976.88 1095.72 1274.48 1299.04 1497.29 1533.45 1557.59 1597.86 1602.63 1678.38 1681.36 1758.72 1825.97 1976.07 2015.89 2104.07 2109.44 2128.33 2168.09 2321.56 2328.43 2371.85 2373.35 2669.48 2670.80 4585.69 4598.49 4658.04 4677.42 4749.97 4759.09 4770.54 4796.76 4869.28 4872.15 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122020 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532646 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.953 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.304 15.762 Vibration 1 0.599 1.966 4.031 Vibration 2 0.605 1.945 3.360 Vibration 3 0.612 1.923 2.938 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.749255D-56 -56.125370 -129.233441 Total V=0 0.213940D+15 14.330293 32.996718 Vib (Bot) 0.139947D-68 -68.854036 -158.542276 Vib (Bot) 1 0.276687D+01 0.441989 1.017717 Vib (Bot) 2 0.195345D+01 0.290802 0.669596 Vib (Bot) 3 0.156149D+01 0.193539 0.445639 Vib (Bot) 4 0.657556D+00 -0.182067 -0.419225 Vib (Bot) 5 0.473413D+00 -0.324760 -0.747787 Vib (Bot) 6 0.384539D+00 -0.415059 -0.955709 Vib (Bot) 7 0.323535D+00 -0.490079 -1.128448 Vib (V=0) 0.399602D+02 1.601627 3.687883 Vib (V=0) 1 0.331169D+01 0.520049 1.197457 Vib (V=0) 2 0.251642D+01 0.400783 0.922838 Vib (V=0) 3 0.213959D+01 0.330330 0.760613 Vib (V=0) 4 0.132606D+01 0.122564 0.282214 Vib (V=0) 5 0.118856D+01 0.075023 0.172746 Vib (V=0) 6 0.113077D+01 0.053374 0.122899 Vib (V=0) 7 0.109555D+01 0.039631 0.091253 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183176D+06 5.262868 12.118201 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005230 0.000004830 -0.000012919 2 1 0.000000492 -0.000001060 -0.000000037 3 1 -0.000002862 -0.000006407 0.000000743 4 6 -0.000018699 0.000013071 0.000024767 5 1 0.000002120 -0.000004248 0.000000437 6 1 -0.000000811 -0.000000714 -0.000002091 7 6 -0.000008780 0.000002707 -0.000017089 8 1 0.000001375 0.000000915 0.000006240 9 6 0.000018450 0.000009500 -0.000021704 10 1 -0.000008212 0.000002888 0.000003710 11 6 0.000029597 -0.000004143 -0.000000485 12 1 -0.000003622 -0.000002400 0.000004815 13 1 -0.000004801 -0.000000323 0.000004383 14 6 -0.000003844 -0.000024430 0.000005072 15 1 -0.000003270 0.000004811 0.000003754 16 1 -0.000002363 0.000005003 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029597 RMS 0.000009719 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) 0.000005( 17) -0.000013( 33) 2 H 0.000000( 2) -0.000001( 18) 0.000000( 34) 3 H -0.000003( 3) -0.000006( 19) 0.000001( 35) 4 C -0.000019( 4) 0.000013( 20) 0.000025( 36) 5 H 0.000002( 5) -0.000004( 21) 0.000000( 37) 6 H -0.000001( 6) -0.000001( 22) -0.000002( 38) 7 C -0.000009( 7) 0.000003( 23) -0.000017( 39) 8 H 0.000001( 8) 0.000001( 24) 0.000006( 40) 9 C 0.000018( 9) 0.000009( 25) -0.000022( 41) 10 H -0.000008( 10) 0.000003( 26) 0.000004( 42) 11 C 0.000030( 11) -0.000004( 27) 0.000000( 43) 12 H -0.000004( 12) -0.000002( 28) 0.000005( 44) 13 H -0.000005( 13) 0.000000( 29) 0.000004( 45) 14 C -0.000004( 14) -0.000024( 30) 0.000005( 46) 15 H -0.000003( 15) 0.000005( 31) 0.000004( 47) 16 H -0.000002( 16) 0.000005( 32) 0.000000( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000029597 RMS 0.000009719 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 --- 0.00057 0.00088 0.00154 0.00666 0.01127 Eigenvalues --- 0.01548 0.01807 0.03257 0.03647 0.05692 Eigenvalues --- 0.05836 0.06061 0.06280 0.07450 0.07814 Eigenvalues --- 0.08638 0.09878 0.10606 0.12093 0.12691 Eigenvalues --- 0.15675 0.16951 0.18737 0.19659 0.22056 Eigenvalues --- 0.24975 0.28083 0.28927 0.35947 0.43712 Eigenvalues --- 0.56905 0.62337 0.68908 0.74201 0.83142 Eigenvalues --- 0.84674 0.90128 0.96574 1.06346 1.06864 Eigenvalues --- 1.69922 1.70381 Angle between quadratic step and forces= 81.85 degrees. Linear search not attempted -- first point. TrRot= 0.000015 -0.000002 -0.000021 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.32817 0.00001 0.00000 -0.00001 0.00001 1.32817 Y1 1.81074 0.00000 0.00000 -0.00010 -0.00010 1.81064 Z1 -0.49599 -0.00001 0.00000 -0.00026 -0.00028 -0.49627 X2 1.01327 0.00000 0.00000 -0.00023 -0.00022 1.01305 Y2 2.50583 0.00000 0.00000 -0.00022 -0.00022 2.50561 Z2 -2.40347 0.00000 0.00000 -0.00026 -0.00028 -2.40375 X3 2.57522 0.00000 0.00000 -0.00003 -0.00002 2.57520 Y3 3.13615 -0.00001 0.00000 -0.00001 -0.00001 3.13614 Z3 0.44592 0.00000 0.00000 -0.00039 -0.00041 0.44551 X4 -1.24666 -0.00002 0.00000 0.00008 0.00009 -1.24657 Y4 1.73207 0.00001 0.00000 -0.00020 -0.00020 1.73187 Z4 0.91086 0.00002 0.00000 0.00006 0.00004 0.91090 X5 -1.90904 0.00000 0.00000 0.00020 0.00021 -1.90884 Y5 3.65950 0.00000 0.00000 -0.00022 -0.00022 3.65928 Z5 1.16289 0.00000 0.00000 0.00040 0.00037 1.16326 X6 -0.97424 0.00000 0.00000 0.00026 0.00027 -0.97396 Y6 0.91320 0.00000 0.00000 -0.00050 -0.00050 0.91269 Z6 2.76790 0.00000 0.00000 -0.00011 -0.00013 2.76776 X7 2.55562 -0.00001 0.00000 0.00024 0.00026 2.55588 Y7 -0.75990 0.00000 0.00000 -0.00001 -0.00001 -0.75991 Z7 -0.59917 -0.00002 0.00000 -0.00017 -0.00019 -0.59936 X8 1.45997 0.00000 0.00000 0.00041 0.00043 1.46040 Y8 -2.21867 0.00000 0.00000 -0.00016 -0.00016 -2.21883 Z8 -1.49302 0.00001 0.00000 -0.00013 -0.00015 -1.49317 X9 -3.20677 0.00002 0.00000 -0.00011 -0.00010 -3.20687 Y9 0.25589 0.00001 0.00000 0.00007 0.00006 0.25596 Z9 -0.54278 -0.00002 0.00000 0.00002 0.00000 -0.54278 X10 -3.69510 -0.00001 0.00000 -0.00046 -0.00044 -3.69555 Y10 1.01896 0.00000 0.00000 0.00041 0.00041 1.01936 Z10 -2.36581 0.00000 0.00000 0.00026 0.00024 -2.36557 X11 4.79553 0.00003 0.00000 0.00018 0.00020 4.79573 Y11 -1.29181 0.00000 0.00000 0.00016 0.00016 -1.29165 Z11 0.34272 0.00000 0.00000 0.00016 0.00014 0.34286 X12 5.58325 0.00000 0.00000 0.00022 0.00024 5.58349 Y12 -3.15821 0.00000 0.00000 0.00016 0.00016 -3.15804 Z12 0.23667 0.00000 0.00000 0.00049 0.00047 0.23714 X13 5.93911 0.00000 0.00000 -0.00012 -0.00010 5.93901 Y13 0.11561 0.00000 0.00000 0.00026 0.00027 0.11588 Z13 1.25745 0.00000 0.00000 0.00037 0.00035 1.25779 X14 -4.30058 0.00000 0.00000 -0.00021 -0.00019 -4.30077 Y14 -1.83263 -0.00002 0.00000 0.00006 0.00005 -1.83258 Z14 0.25126 0.00001 0.00000 -0.00004 -0.00007 0.25120 X15 -3.86145 0.00000 0.00000 -0.00014 -0.00012 -3.86157 Y15 -2.64972 0.00000 0.00000 -0.00008 -0.00008 -2.64981 Z15 2.05743 0.00000 0.00000 -0.00012 -0.00014 2.05729 X16 -5.68287 0.00000 0.00000 -0.00053 -0.00051 -5.68338 Y16 -2.80886 0.00001 0.00000 0.00040 0.00039 -2.80847 Z16 -0.86731 0.00000 0.00000 0.00006 0.00004 -0.86727 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-8.178667D-09 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,0.7028349098,0.958204 8515,-0.2624673496|H,0.5361974598,1.3260286815,-1.2718638396|H,1.36274 84998,1.6595796615,0.2359723904|C,-0.6597035302,0.9165746015,0.4820058 004|H,-1.0102227502,1.9365256915,0.6153733604|H,-0.5155443402,0.483243 0515,1.4647072304|C,1.3523766298,-0.4021208885,-0.3170687896|H,0.77258 17198,-1.1740706185,-0.7900711396|C,-1.6969475802,0.1354127015,-0.2872 273196|H,-1.9553642902,0.5392082715,-1.2519328596|C,2.5376868798,-0.68 35977985,0.1813583904|H,2.9545282998,-1.6712515085,0.1252413704|H,3.14 28415898,0.0611784315,0.6654125004|C,-2.2757690002,-0.9697873485,0.132 9617504|H,-2.0433918802,-1.4021730785,1.0887451504|H,-3.0072441602,-1. 4863852985,-0.4589590596||Version=IA32W-G03RevC.01|State=1-A|HF=-231.6 926612|RMSD=2.711e-009|RMSF=9.719e-006|Dipole=-0.0623601,0.1167647,-0. 020449|DipoleDeriv=0.063264,0.0265499,-0.003781,-0.0344413,0.0724703,- 0.0559946,-0.0500792,-0.0754513,0.1635825,0.0319242,0.0596097,-0.05192 88,0.0745341,0.0128636,0.0634242,-0.000441,0.0731719,-0.1218078,-0.085 7267,-0.1188084,-0.0428842,-0.0372294,-0.0473178,-0.0409701,-0.0378734 ,-0.0789606,0.0297163,0.0957804,-0.0529346,-0.0101644,0.0028729,0.0950 799,0.0370479,-0.014048,0.0714874,0.0679951,-0.0508214,0.0527595,0.012 4082,0.0647153,-0.1510574,-0.0442471,-0.0073406,-0.044276,0.0742824,0. 025864,-0.0278726,-0.0146649,-0.0227145,0.028371,0.092404,-0.0334851,0 .0300519,-0.1035736,0.0487239,-0.0194664,0.1466155,-0.1637738,0.097384 4,0.0580822,0.1422801,0.0670247,-0.1419852,0.0483936,-0.0446945,-0.078 1093,-0.0303223,-0.0479204,-0.0572898,-0.0859508,-0.0495692,0.0929643, -0.0428582,0.154926,0.0997875,0.1508545,0.0418529,-0.1071485,0.2402479 ,-0.0562102,0.0578771,0.0856884,-0.0415675,-0.0553368,-0.0447674,0.031 9649,0.075246,-0.0903587,0.0663649,-0.0765873,-0.1651885,0.015694,0.12 49802,0.0727213,0.0550896,0.1094357,0.1224381,0.1128358,-0.2828983,0.0 249199,0.0661979,-0.0436958,0.1025871,-0.0824688,-0.0295921,-0.0564316 ,-0.0352302,0.1487073,0.0262653,-0.0283217,-0.0705731,-0.0730334,-0.03 57553,-0.0843431,-0.0823798,-0.0634981,0.1054867,-0.2447399,0.0912325, 0.1609836,0.1034337,-0.17874,-0.0659997,0.1269554,-0.0796206,0.0133805 ,0.1077608,-0.0207079,-0.0818065,-0.0395772,0.0655986,0.0551139,-0.063 3896,0.0844983,-0.0554137,0.0307505,-0.1125957,-0.0918301,-0.1258595,0 .0425845,-0.0051689,-0.1101437,-0.0226189,0.0282737|Polar=68.88302,5.3 160339,58.970888,9.0454163,-4.0023754,42.5006581|PolarDeriv=10.2701037 ,-1.7060456,-2.1811997,-3.3400787,-1.8881942,1.1663703,-2.0175022,-1.9 225997,-0.3072955,-2.0280876,0.5287461,-2.316174,-7.0259893,-2.67068,- 0.7820493,2.3937185,-3.6698188,4.5443137,-2.5146072,1.5189805,0.222436 5,-1.788902,0.2972544,-0.2544024,0.439557,-0.1420027,2.6915435,0.65798 03,-2.874093,1.4934853,-0.3052839,0.8609431,-1.4679451,-0.6047979,2.95 76521,-7.3158217,3.1717182,2.4465824,2.2890237,1.3377607,0.553216,-0.0 14833,1.0114097,2.6593376,4.9241593,0.2713753,1.0984798,0.6324564,1.41 1617,0.5604002,1.2626509,0.9546003,2.2494974,1.1646319,-10.4555713,-1. 4827483,1.9239734,3.5576803,1.3328499,-1.1758487,-0.5955706,1.9788164, -7.0999125,1.2144928,-1.5606224,3.1781063,6.7106777,1.0993915,-0.80673 81,-1.756128,1.7186302,-4.0330279,-1.539703,3.2377952,-1.740864,-0.085 137,-0.5825128,-0.0382065,1.8144196,-2.0194408,9.9049256,-0.4674118,1. 4717277,0.1284754,-1.0589522,-0.6435017,1.0761871,-0.6907729,2.2214618 ,1.2960202,1.2876916,-0.6080686,-0.3582822,1.4359003,-0.1601617,0.4467 817,-0.6099339,-0.5563705,-0.3395875,-0.2788772,1.8789658,-1.3025976,- 0.0003233,-0.005534,0.3291322,0.2300521,-0.4719118,6.3937224,-13.44035 34,3.9086216,0.8710681,-0.4579921,1.1541435,1.3163297,2.9820707,0.1066 458,0.8708238,3.2120534,0.0215513,1.448536,1.9703408,2.953524,0.121842 1,-5.1692297,2.8616875,-4.6698332,-3.2913556,-1.0283877,-1.577421,-1.3 843496,-0.4769347,-0.7353203,-0.1669772,-2.0616458,-3.3163068,-1.01567 45,-1.7233111,-1.1188414,-1.4596231,-0.6100176,-1.0845821,-0.5674981,- 2.0349705,-1.6036224,8.3195202,5.0739092,-1.0593204,-3.5097384,-2.3272 179,1.9090841,0.7360777,3.5343859,10.0959797,-0.4551142,-0.5598853,-2. 4175877,-4.6169956,-2.8238313,0.7473891,2.9394447,-0.6333018,2.5649099 ,-1.7980029,1.0325825,0.5193786,-1.5315425,0.8585157,-1.1368303,1.6403 637,-0.077622,1.5216523,0.4025305,-2.006424,1.4550798,-0.1866308,0.631 9431,-1.3032529,-1.8292733,2.1006527,-6.4378693,13.3931162,-3.3635992, -1.4532664,0.2705112,-0.6265477,-1.1819844,-0.9804072,-1.3671992,1.140 3085,-2.9781365,0.1805331,-1.613189,-1.8629333,-2.9050615,0.7409689,6. 2925914,-3.1978832,4.2763175,3.3837596,-2.6232368,1.8053392,0.6692795, 0.1729332,0.4063826,-2.5729971,4.1361417,-6.9304632,0.2728888,0.163521 9,-0.0525669,0.9412198,0.4748292,-0.1283172,0.6770591,-1.4356558,-0.52 55546,4.6227828,1.4974417,1.3734058,2.0547921,0.3029549,0.742406,1.655 1804,2.7821242,2.2428512,1.1788052,1.3186628,0.9966375,2.1263282,0.623 8708,0.4755912,1.4865691,1.8239979,1.8248421,-6.5929216,-3.9216512,1.9 914506,4.2349566,3.1302525,-1.4191502,0.1423644,-3.2335987,-9.985236,0 .6312506,0.9725626,1.9587458,6.2472095,4.0952532,-0.2263313,-1.8913537 ,0.3280292,-1.0385252,0.4106537,-1.1656998,-0.4649905,1.0417554,-0.793 2968,0.5002049,-1.1191365,-0.7002041,-2.3739269,0.0099047,2.2032315,-1 .2960653,-0.2229628,0.0187157,1.8452698,-0.2166893,-2.6028125,5.531416 9,-5.226831,-2.8164757,-2.1607317,-2.5048957,-0.9472543,-0.5309835,-2. 3589184,-3.1167681,-3.0395155,-0.6279797,-1.1136467,-1.1745005,-2.6676 987,-1.6602448,-0.7998154,-2.2482923,-2.2152542,-1.9719204|HyperPolar= 7.3005977,-15.7363086,-0.1300914,17.2442642,-6.6104683,1.1508444,3.830 2311,-11.4039522,6.735805,-11.4875056|PG=C01 [X(C6H10)]|NImag=0||0.525 10609,0.05007179,0.57643657,0.08606028,0.01075661,0.61296694,-0.061616 39,0.01260758,-0.04357356,0.07259261,0.01222047,-0.09040585,0.08361225 ,-0.01871287,0.09638687,-0.04190530,0.08251684,-0.29279161,0.04318596, -0.09313777,0.32192479,-0.16060074,-0.11024128,-0.08065898,-0.00366967 ,-0.00316637,-0.00287334,0.18012104,-0.10745323,-0.17317492,-0.0821816 2,0.00870422,0.00925647,0.00536030,0.11637712,0.19208909,-0.08096552,- 0.08431352,-0.12131787,-0.02235521,-0.02429943,-0.01671614,0.08686479, 0.09408297,0.12769195,-0.13829413,-0.00742233,0.02964859,0.00154931,-0 .00067671,-0.00140118,-0.02315775,0.00171080,0.01505485,0.46944749,-0. 00036466,-0.08839780,-0.00022357,-0.01334572,0.00018616,0.00659966,-0. 02067237,-0.00022440,0.01291529,-0.03975592,0.63122499,0.03209172,0.00 123339,-0.11208296,0.03604641,0.00078638,-0.01944836,-0.01681524,-0.00 020744,0.00946197,0.03594392,-0.04654046,0.61614372,-0.01532667,0.0349 7409,0.00542021,0.00148354,-0.00042283,-0.00010580,0.00098933,0.000114 40,-0.00128382,-0.08146405,0.08273325,0.00757057,0.09781221,-0.0022905 8,0.00207826,0.00150352,0.00039940,0.00020797,-0.00076896,0.00070810,0 .00090463,0.00017391,0.08515563,-0.29955709,-0.02883903,-0.08877624,0. 32999942,0.00818454,-0.01915580,-0.00314840,-0.00090244,-0.00030279,0. 00007744,-0.00098058,0.00029829,0.00098219,0.00782302,-0.02798713,-0.0 6520271,-0.01041944,0.03397758,0.06444192,0.00154258,-0.01352853,0.034 32503,-0.00605129,-0.00002264,0.00343260,0.00112699,-0.00026880,-0.000 92652,-0.06190298,0.01524498,-0.03492934,-0.00206575,0.00455467,-0.011 39588,0.07270514,0.00065906,-0.00037672,0.00014491,-0.00006673,0.00075 698,-0.00061674,-0.00029575,-0.00040876,0.00031142,0.01617100,-0.10844 445,0.10599011,0.00436937,-0.01424697,0.03390770,-0.01374605,0.1141086 9,-0.00103339,0.00720540,-0.01678761,0.00318233,0.00001322,-0.00029767 ,0.00029011,0.00028726,0.00061790,-0.03621889,0.10176937,-0.28805482,0 .00034399,-0.00151389,0.00590798,0.03883581,-0.11398580,0.31544060,-0. 11679590,0.03889361,-0.00445749,-0.00595386,0.00969268,-0.00080542,0.0 0970170,-0.02316352,-0.00110953,-0.02256718,0.03658463,0.00242995,-0.0 0603954,0.00024512,0.00337709,0.00276214,-0.00001314,-0.00153916,0.863 52440,0.03006844,-0.19780919,-0.01089134,0.00805536,-0.01285834,-0.001 02940,0.01427883,-0.02792905,-0.00058007,0.00657350,0.00320757,-0.0020 1048,-0.00294956,0.00102582,0.00150966,-0.00107110,0.00033005,0.000200 52,-0.05702482,0.61037591,-0.00681222,-0.00388752,-0.09550477,-0.01776 766,0.03643413,0.00514668,0.00870376,-0.01905431,-0.00149992,0.0083886 5,-0.01836375,-0.00028089,0.00398630,0.00005397,-0.00140664,0.00015751 ,-0.00139027,0.00055811,0.29910138,0.07896779,0.36303870,0.01020143,0. 01322111,0.00620395,0.00034500,-0.00063511,-0.00018197,-0.00101023,0.0 0344788,0.00000834,0.00094562,-0.00106233,-0.00016469,0.00023497,-0.00 020522,-0.00022130,-0.00009832,-0.00009343,0.00014798,-0.15107871,-0.1 1083234,-0.07549853,0.15953031,-0.01807092,-0.02098711,-0.01566094,-0. 00010957,0.00062548,0.00096464,0.00317328,-0.00466562,0.00015928,-0.00 075213,0.00030969,0.00018895,0.00011774,0.00017455,0.00006069,0.000103 72,0.00002680,-0.00022252,-0.11564999,-0.22299097,-0.09902736,0.120447 93,0.23438024,-0.00187115,-0.00015253,0.00437629,0.00059877,-0.0009848 5,0.00023109,-0.00036832,0.00011237,0.00159971,-0.00035694,0.00019669, 0.00008146,-0.00003376,0.00012358,-0.00004104,0.00013604,-0.00006785,- 0.00033167,-0.07590223,-0.09517379,-0.11578774,0.09120814,0.10845185,0 .10476624,-0.03129551,-0.02250743,-0.01681890,0.00234132,0.00031237,-0 .00153747,-0.00462176,0.00028961,0.00276793,-0.14139445,-0.03566007,-0 .04724205,0.00822447,0.00308732,0.00664235,-0.00657368,-0.00427214,-0. 00341742,0.00028963,0.00077915,-0.00098303,-0.00076842,-0.00017830,-0. 00037529,0.45073289,-0.00790870,-0.00260412,0.00196552,-0.00042432,-0. 00030625,-0.00048134,0.00044394,0.00086529,-0.00040503,-0.03869850,-0. 12717796,-0.02893805,-0.03239376,-0.02155634,-0.02156468,0.01154210,0. 00787785,0.00938465,0.00188744,0.00149439,0.00077867,0.00071345,-0.000 09554,-0.00061136,0.27635337,0.74865540,0.01275868,0.01206110,0.014416 62,0.00099405,0.00081911,0.00068395,0.00600943,0.00033681,-0.00252289, -0.04306061,-0.02217869,-0.14052477,-0.00373061,-0.00127366,-0.0014496 4,-0.02799805,-0.02172828,-0.02002644,0.00005682,0.00059363,-0.0003221 1,0.00010366,0.00015824,0.00036389,0.07053579,-0.23558308,0.62795733,0 .00169158,0.00113780,-0.00088591,-0.00046480,-0.00038632,0.00090660,0. 00027305,-0.00010752,0.00035413,-0.00323667,0.00801400,-0.02307979,0.0 0059750,-0.00052805,0.00027251,-0.00218111,-0.00317375,-0.00225725,-0. 00013661,-0.00022099,0.00015047,-0.00010164,0.00025007,-0.00005386,-0. 07862771,0.02225305,-0.06990540,0.06922898,0.00079353,0.00038132,-0.00 027730,0.00006998,0.00007955,0.00035430,0.00017254,-0.00011237,0.00002 514,-0.00757366,0.00902033,-0.01758856,0.00109626,0.00087815,0.0006944 4,-0.00344562,-0.00127997,-0.00192139,0.00013796,0.00000588,0.00007183 ,0.00007140,-0.00012748,0.00007726,0.01888675,-0.10481105,0.09803313,- 0.01288794,0.10583011,0.00010759,0.00012136,0.00018608,-0.00057736,-0. 00018071,0.00080549,-0.00013919,-0.00011844,0.00033011,-0.00348690,0.0 0911225,-0.01418444,0.00053810,-0.00053391,0.00027147,-0.00236719,-0.0 0203399,-0.00038284,-0.00003770,-0.00019741,0.00011696,-0.00003487,0.0 0006499,-0.00011076,-0.06647153,0.10283809,-0.29885734,0.07878588,-0.1 1511947,0.31599917,-0.01325948,0.00649737,-0.00982581,0.00002280,0.000 37632,0.00074171,0.00125722,-0.00130762,0.00070625,0.00200569,-0.00007 618,-0.00118025,-0.00024402,-0.00005883,0.00017752,-0.00015128,-0.0000 9542,0.00031351,-0.54905152,0.10342680,-0.20207230,-0.01485052,0.00881 098,-0.01034155,-0.00007210,0.00005680,0.00037912,0.00004164,-0.000018 54,-0.00001434,0.84085753,0.03966200,-0.00599064,0.01474569,0.00231823 ,-0.00416488,0.00011186,0.00079345,0.00189820,0.00100945,0.00014887,-0 .00541964,0.00128451,0.00150932,0.00011690,-0.00091167,-0.00003057,0.0 0039728,-0.00046686,0.10149391,-0.15917234,0.02598803,-0.02721816,0.01 019433,-0.01357225,-0.00104065,-0.00069471,-0.00015365,0.00008321,-0.0 0005599,-0.00001075,-0.11197915,0.70394704,-0.00191944,-0.00114558,0.0 0952489,0.00114395,-0.00185168,0.00018083,0.00113940,0.00012604,0.0000 9940,0.00148166,-0.00020280,-0.00080617,0.00010478,-0.00026725,0.00023 694,-0.00078969,0.00008511,0.00056872,-0.20257170,0.02713622,-0.163310 12,-0.01924951,0.00413525,0.00227350,-0.00011184,-0.00011605,0.0002017 2,0.00010667,-0.00002263,0.00005604,0.30409319,0.09056450,0.31797692,- 0.00090626,0.00003475,-0.00822421,-0.00114840,0.00190342,0.00010299,0. 00020474,-0.00005658,0.00017160,0.00041281,-0.00016014,-0.00000890,-0. 00001568,-0.00004658,0.00006968,-0.00007961,-0.00012949,0.00012869,-0. 00910311,0.03709739,0.00167255,-0.00087523,-0.00125092,0.00419756,0.00 008562,0.00008501,0.00005962,0.00002462,-0.00000342,0.00001659,-0.1089 8685,0.10251307,-0.00286527,0.11032018,0.00176060,0.00229471,-0.002658 64,-0.00004756,0.00035260,0.00014767,-0.00016575,0.00063553,0.00009052 ,0.00035135,-0.00087167,0.00037699,0.00027454,-0.00000364,-0.00011831, -0.00005320,-0.00002677,0.00001966,-0.00084185,-0.00284207,-0.00317781 ,-0.00065557,0.00090446,0.00260524,0.00003568,-0.00005986,-0.00019554, 0.00000529,0.00001192,0.00002321,0.11072669,-0.32704546,-0.01928815,-0 .12179101,0.34388064,-0.00708255,-0.00440228,0.01130660,0.00142432,-0. 00177110,-0.00034877,0.00016861,0.00027274,0.00006018,-0.00107063,0.00 286546,-0.00030267,-0.00082981,0.00001256,0.00034338,0.00009783,0.0000 6754,-0.00011500,-0.00867314,0.01547722,0.00753179,0.00427850,0.002231 56,-0.00755077,0.00024208,0.00009240,0.00009331,-0.00005431,0.00000546 ,-0.00004202,-0.00057846,-0.02323838,-0.05408749,0.00672962,0.02284033 ,0.03974571,-0.00058917,-0.00311755,0.00400483,0.00077014,-0.00042163, 0.00018811,0.00010367,0.00159247,0.00030845,-0.00016455,0.00073493,-0. 00004087,-0.00023903,0.00000004,0.00009536,-0.00008586,-0.00001104,0.0 0000974,-0.01565790,-0.02789943,-0.01952737,-0.00153691,0.00323427,-0. 00683910,-0.00005680,-0.00014991,0.00003735,0.00005235,-0.00001704,0.0 0001701,-0.15738971,-0.10843905,-0.08043970,0.01015762,0.01032182,0.00 537970,0.16463945,0.00000659,0.00090354,0.00302820,0.00032369,-0.00014 651,0.00003407,-0.00014559,0.00055754,0.00000246,-0.00012652,0.0005580 1,-0.00012930,-0.00015578,-0.00002416,0.00007752,-0.00007333,-0.000016 47,0.00003000,0.00754572,0.00868608,0.00345977,0.00307040,0.00126699,- 0.00180293,0.00011727,-0.00001825,0.00000378,-0.00000120,0.00000419,0. 00000571,-0.11640963,-0.21510936,-0.09936272,-0.01811358,-0.01730103,- 0.01429837,0.12396605,0.22070976,0.00465451,0.00187612,-0.00813636,-0. 00111454,0.00110689,0.00002415,-0.00025590,0.00073647,0.00045370,0.000 69122,-0.00111581,0.00054708,0.00035142,0.00002243,-0.00013018,0.00003 320,-0.00007703,-0.00000308,-0.01008317,-0.01377508,0.00140794,-0.0066 5354,-0.00170261,0.01040050,-0.00005305,-0.00006163,-0.00008658,0.0000 1890,-0.00000333,-0.00000287,-0.08236583,-0.09548517,-0.11294572,-0.00 200829,-0.00072660,0.00338487,0.09676668,0.10897319,0.10509323,-0.0004 3857,-0.00082753,-0.00170200,-0.00008672,-0.00005431,0.00024007,-0.000 77736,0.00007065,0.00037432,-0.00594858,-0.02900975,0.00772155,-0.0028 1790,-0.00174703,-0.00191645,0.00069334,0.00050560,0.00132469,0.000207 00,-0.00001802,0.00063673,-0.00080284,-0.00017748,-0.00013829,-0.20349 125,-0.21580268,0.05179618,0.01121121,0.00641537,-0.00711588,-0.000191 61,-0.00003421,-0.00013816,-0.00003427,0.00006124,-0.00001462,-0.00004 888,-0.00000751,-0.00001560,0.47489112,0.00183954,-0.00144462,-0.00259 179,-0.00002498,-0.00002329,0.00011363,-0.00075180,0.00027048,0.000599 23,-0.01474884,-0.01476140,0.00871518,-0.00048585,0.00019230,-0.000359 00,0.00147388,0.00118622,0.00031388,0.00011700,-0.00145640,-0.00091805 ,-0.00035078,0.00096302,0.00086786,-0.21649697,-0.48273878,0.15616252, -0.01114064,-0.00784829,0.00411942,0.00010891,0.00105589,0.00026521,-0 .00007187,0.00004192,-0.00015115,0.00021971,-0.00005165,0.00022990,0.3 2825092,0.74534488,-0.00205312,-0.00247566,-0.00306646,-0.00011109,-0. 00018737,0.00051097,-0.00109905,0.00001558,0.00079914,-0.01230711,-0.0 1838899,0.01345249,-0.00245952,-0.00277916,-0.00173827,0.00038288,-0.0 0112218,0.00155773,0.00018235,-0.00043504,0.00009860,0.00001669,0.0002 7993,0.00004913,0.05327384,0.15762267,-0.18405077,0.01526731,0.0344111 6,-0.00690485,-0.00002558,0.00031459,-0.00006133,-0.00008085,0.0000783 9,-0.00002649,0.00006065,-0.00002342,0.00006292,0.13734771,-0.20192553 ,0.64448826,-0.00048449,-0.00099243,-0.00040165,-0.00001687,0.00000158 ,-0.00003115,-0.00027457,-0.00000529,0.00019653,-0.00485200,0.00443342 ,0.00446687,0.00098374,0.00091769,0.00012521,0.00016260,-0.00007501,-0 .00031671,0.00005474,-0.00025658,-0.00026641,0.00003834,0.00008210,0.0 0023091,0.01053588,-0.01056569,0.01517597,0.00636408,-0.00788128,-0.00 310180,-0.00000218,0.00014726,-0.00004025,-0.00001902,0.00001016,-0.00 000294,0.00001900,0.00000053,0.00005587,-0.07431583,0.01943911,-0.0687 4502,0.06255516,0.00019440,0.00083278,0.00031499,0.00019022,0.00007711 ,-0.00025406,0.00019645,0.00001100,-0.00017741,0.00563125,-0.00211175, -0.00124150,-0.00065512,-0.00038917,-0.00026262,-0.00088495,-0.0001059 4,-0.00105336,0.00000315,0.00020207,0.00009924,0.00000401,-0.00006206, -0.00008543,0.00645261,-0.00810525,0.03377042,-0.00780581,0.00024394,0 .00424465,-0.00000268,-0.00006579,-0.00004221,0.00000728,-0.00001211,0 .00001984,-0.00002528,-0.00000729,-0.00002595,0.01553547,-0.11004638,0 .10561209,-0.01412913,0.10988237,0.00027312,0.00060697,0.00047568,-0.0 0013639,-0.00003809,-0.00001262,0.00022173,-0.00003804,-0.00013960,0.0 0301600,-0.00376867,-0.00069639,-0.00054163,-0.00058012,0.00008585,0.0 0068074,0.00042990,0.00090941,-0.00000944,0.00027792,0.00027275,-0.000 01329,-0.00006275,-0.00029451,-0.00689547,0.00431293,-0.00795702,-0.00 310199,0.00414831,0.00321916,0.00000441,-0.00015784,0.00005008,0.00003 029,-0.00002161,0.00001462,-0.00002141,-0.00000239,-0.00006564,-0.0637 3343,0.11236293,-0.30296743,0.07342577,-0.12628360,0.31932352,0.001065 63,0.00119899,0.00088562,-0.00009671,-0.00000806,0.00004360,0.00033434 ,0.00005541,-0.00016657,0.00862142,-0.00763808,-0.00280986,-0.00211313 ,-0.00141542,-0.00093120,0.00019710,0.00026693,0.00020596,-0.00015528, -0.00000662,0.00013017,-0.00017283,-0.00003077,-0.00009092,-0.00530813 ,-0.00739162,-0.01321197,-0.00473649,0.00418371,0.00388160,0.00001440, 0.00007247,0.00005591,-0.00003714,0.00000754,-0.00001422,0.00002659,0. 00000288,-0.00002188,-0.19804887,-0.10737733,-0.11965008,-0.00074860,- 0.00471187,-0.00319903,0.20115771,-0.00118832,-0.00173621,-0.00158651, 0.00006308,-0.00002408,0.00008531,-0.00070481,0.00002688,0.00040577,-0 .00598778,0.00245941,0.00691931,0.00065017,0.00019937,0.00013614,0.000 20542,0.00022216,-0.00006015,0.00009210,-0.00026942,-0.00003435,0.0000 7674,0.00008322,0.00001613,-0.02615858,-0.01072483,-0.02082584,0.00450 879,-0.00222022,-0.00233501,-0.00005582,0.00010917,-0.00001325,-0.0000 1733,0.00004084,-0.00002384,0.00001164,-0.00001139,0.00002822,-0.10316 072,-0.13068390,-0.07099708,0.00887357,0.00965649,0.00881416,0.1227918 4,0.13287250,-0.00048775,-0.00084490,-0.00041707,-0.00003753,-0.000018 19,0.00002979,-0.00020723,-0.00002898,0.00010017,-0.00414562,0.0053111 4,0.00189745,0.00108902,0.00068841,0.00076972,0.00032503,0.00008547,0. 00043867,0.00004139,-0.00007036,-0.00005935,0.00005046,-0.00001919,-0. 00002530,0.01044406,0.01076628,0.01208073,0.00347603,-0.00288836,-0.00 049937,-0.00001161,-0.00002205,0.00004178,0.00000834,0.00000463,-0.000 00726,0.00000059,0.00000442,-0.00000397,-0.12466682,-0.07780422,-0.162 20362,-0.02077122,-0.01463509,-0.01221784,0.13489287,0.07947099,0.1600 7545||-0.00000523,-0.00000483,0.00001292,-0.00000049,0.00000106,0.0000 0004,0.00000286,0.00000641,-0.00000074,0.00001870,-0.00001307,-0.00002 477,-0.00000212,0.00000425,-0.00000044,0.00000081,0.00000071,0.0000020 9,0.00000878,-0.00000271,0.00001709,-0.00000138,-0.00000091,-0.0000062 4,-0.00001845,-0.00000950,0.00002170,0.00000821,-0.00000289,-0.0000037 1,-0.00002960,0.00000414,0.00000049,0.00000362,0.00000240,-0.00000481, 0.00000480,0.00000032,-0.00000438,0.00000384,0.00002443,-0.00000507,0. 00000327,-0.00000481,-0.00000375,0.00000236,-0.00000500,-0.00000040||| @ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Nov 25 03:03:02 2015.