Entering Link 1 = C:\G09W\l1.exe PID= 2820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexadiene opt + v ib\ANTI HEXADIENE FREQ C2 6-31G.chk ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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; ---------------------------- anti hexadiene C2 6-31G freq ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.57635 -0.29369 0.52143 C -0.57646 -0.29462 -0.52128 C -1.93962 -0.33913 0.12041 C -2.8857 0.59771 -0.01357 C 2.88587 0.59755 0.01311 C 1.93955 -0.33916 -0.12009 H 0.48753 0.59617 1.15733 H -0.48775 0.59419 -1.15865 H -2.13744 -1.21141 0.74661 H -3.85064 0.51569 0.47788 H 3.85086 0.51477 -0.47811 H 2.13724 -1.21211 -0.7454 H 2.73056 1.48383 0.62429 H -2.73024 1.48332 -0.62567 H 0.44867 -1.16723 1.18059 H -0.44872 -1.16926 -1.17896 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 0.576348 -0.293685 0.521432 2 6 0 -0.576464 -0.294616 -0.521280 3 6 0 -1.939620 -0.339128 0.120409 4 6 0 -2.885703 0.597710 -0.013566 5 6 0 2.885873 0.597550 0.013109 6 6 0 1.939554 -0.339161 -0.120089 7 1 0 0.487530 0.596172 1.157329 8 1 0 -0.487748 0.594193 -1.158649 9 1 0 -2.137442 -1.211407 0.746610 10 1 0 -3.850642 0.515693 0.477877 11 1 0 3.850862 0.514773 -0.478109 12 1 0 2.137244 -1.212106 -0.745403 13 1 0 2.730561 1.483828 0.624293 14 1 0 -2.730238 1.483324 -0.625674 15 1 0 0.448671 -1.167231 1.180589 16 1 0 -0.448723 -1.169259 -1.178955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554421 0.000000 3 C 2.548133 1.507296 0.000000 4 C 3.614776 2.527173 1.338166 0.000000 5 C 2.527172 3.615150 4.916733 5.771638 0.000000 6 C 1.507298 2.548193 3.886622 4.916521 1.338166 7 H 1.097315 2.177915 2.800187 3.570672 2.657309 8 H 2.177912 1.097311 2.148257 2.657332 3.571323 9 H 2.873600 2.210136 1.091848 2.100159 5.389253 10 H 4.500581 3.517834 2.123796 1.085979 6.753025 11 H 3.517830 4.500910 5.883626 6.753072 1.085979 12 H 2.210150 2.873366 4.258232 5.388972 2.100153 13 H 2.794775 3.925763 5.038617 5.721406 1.087730 14 H 3.925191 2.794765 2.122039 1.087731 5.721306 15 H 1.101759 2.169958 2.741107 3.957155 3.227602 16 H 2.169958 1.101751 2.144817 3.227876 3.957545 6 7 8 9 10 6 C 0.000000 7 H 2.148259 0.000000 8 H 2.800277 2.512951 0.000000 9 H 4.258389 3.213489 3.100273 0.000000 10 H 5.883427 4.391796 3.740780 2.447477 0.000000 11 H 2.123789 3.740760 4.392377 6.351332 7.760610 12 H 1.091848 3.100293 3.213109 4.527587 6.351101 13 H 2.122047 2.470475 3.785214 5.565672 6.653642 14 H 5.038256 3.784200 2.470502 3.081582 1.846467 15 H 2.144807 1.763984 3.074334 2.622646 4.670132 16 H 2.741191 3.074336 1.764001 2.561513 4.142126 11 12 13 14 15 11 H 0.000000 12 H 2.447457 0.000000 13 H 1.846465 3.081583 0.000000 14 H 6.653626 5.565255 5.602030 0.000000 15 H 4.141898 2.561784 3.541836 4.515915 0.000000 16 H 4.670501 2.622409 4.516461 3.542263 2.524434 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 0.576348 -0.293685 0.521432 2 6 0 -0.576464 -0.294616 -0.521280 3 6 0 -1.939620 -0.339128 0.120409 4 6 0 -2.885703 0.597710 -0.013566 5 6 0 2.885873 0.597550 0.013109 6 6 0 1.939554 -0.339161 -0.120089 7 1 0 0.487530 0.596172 1.157329 8 1 0 -0.487748 0.594193 -1.158649 9 1 0 -2.137442 -1.211407 0.746610 10 1 0 -3.850642 0.515693 0.477877 11 1 0 3.850862 0.514773 -0.478109 12 1 0 2.137244 -1.212106 -0.745403 13 1 0 2.730561 1.483828 0.624293 14 1 0 -2.730238 1.483324 -0.625674 15 1 0 0.448671 -1.167231 1.180589 16 1 0 -0.448723 -1.169259 -1.178955 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7778984 1.3737243 1.3371778 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1583793094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559771049 A.U. after 13 cycles Convg = 0.6521D-08 -V/T = 2.0061 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 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656154. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D+01 5.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D+00 7.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-02 3.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-08 1.83D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-12 4.10D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-15 9.86D-09. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 62.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.18536 -10.18534 -10.18329 -10.18318 -10.17227 Alpha occ. eigenvalues -- -10.17227 -0.81131 -0.77171 -0.71278 -0.63314 Alpha occ. eigenvalues -- -0.55652 -0.55168 -0.47895 -0.45701 -0.43155 Alpha occ. eigenvalues -- -0.43059 -0.39203 -0.36717 -0.36077 -0.33999 Alpha occ. eigenvalues -- -0.32965 -0.26098 -0.24651 Alpha virt. eigenvalues -- 0.01799 0.02683 0.10640 0.12392 0.12871 Alpha virt. eigenvalues -- 0.12953 0.15170 0.17303 0.17958 0.18198 Alpha virt. eigenvalues -- 0.19879 0.20354 0.24321 0.29890 0.30941 Alpha virt. eigenvalues -- 0.37568 0.37833 0.52224 0.52362 0.54243 Alpha virt. eigenvalues -- 0.56030 0.56317 0.59315 0.62441 0.63806 Alpha virt. eigenvalues -- 0.66217 0.67320 0.70593 0.71212 0.72060 Alpha virt. eigenvalues -- 0.73591 0.76342 0.83392 0.86769 0.88243 Alpha virt. eigenvalues -- 0.89790 0.92236 0.93354 0.95872 0.96263 Alpha virt. eigenvalues -- 0.98815 0.98830 1.00113 1.04401 1.15859 Alpha virt. eigenvalues -- 1.19820 1.25755 1.33823 1.35306 1.41280 Alpha virt. eigenvalues -- 1.62306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143088 0.301563 -0.042746 -0.000914 -0.038730 0.343547 2 C 0.301563 5.143071 0.343559 -0.038736 -0.000907 -0.042727 3 C -0.042746 0.343559 4.862501 0.650930 -0.000047 0.005006 4 C -0.000914 -0.038736 0.650930 4.995670 0.000001 -0.000047 5 C -0.038730 -0.000907 -0.000047 0.000001 4.995691 0.650920 6 C 0.343547 -0.042727 0.005006 -0.000047 0.650920 4.862500 7 H 0.373950 -0.039938 0.001348 0.001454 -0.004807 -0.044099 8 H -0.039936 0.373953 -0.044099 -0.004809 0.001451 0.001347 9 H -0.002148 -0.054028 0.369626 -0.044947 -0.000001 0.000020 10 H -0.000110 0.004826 -0.026640 0.366252 0.000000 0.000002 11 H 0.004827 -0.000110 0.000002 0.000000 0.366250 -0.026639 12 H -0.054033 -0.002151 0.000021 -0.000001 -0.044948 0.369626 13 H -0.011227 0.000188 -0.000006 -0.000001 0.374983 -0.039976 14 H 0.000188 -0.011227 -0.039979 0.374984 -0.000001 -0.000006 15 H 0.368547 -0.049280 -0.002436 0.000143 0.000671 -0.037979 16 H -0.049277 0.368543 -0.037969 0.000679 0.000143 -0.002437 7 8 9 10 11 12 1 C 0.373950 -0.039936 -0.002148 -0.000110 0.004827 -0.054033 2 C -0.039938 0.373953 -0.054028 0.004826 -0.000110 -0.002151 3 C 0.001348 -0.044099 0.369626 -0.026640 0.000002 0.000021 4 C 0.001454 -0.004809 -0.044947 0.366252 0.000000 -0.000001 5 C -0.004807 0.001451 -0.000001 0.000000 0.366250 -0.044948 6 C -0.044099 0.001347 0.000020 0.000002 -0.026639 0.369626 7 H 0.598823 -0.005297 -0.000229 -0.000046 0.000119 0.004911 8 H -0.005297 0.598827 0.004912 0.000119 -0.000046 -0.000229 9 H -0.000229 0.004912 0.610347 -0.007463 0.000000 0.000002 10 H -0.000046 0.000119 -0.007463 0.581599 0.000000 0.000000 11 H 0.000119 -0.000046 0.000000 0.000000 0.581603 -0.007463 12 H 0.004911 -0.000229 0.000002 0.000000 -0.007463 0.610352 13 H 0.005937 0.000076 0.000000 0.000000 -0.041562 0.005567 14 H 0.000076 0.005937 0.005567 -0.041562 0.000000 0.000000 15 H -0.036399 0.005698 0.004365 0.000009 -0.000214 -0.001984 16 H 0.005697 -0.036401 -0.001990 -0.000214 0.000009 0.004367 13 14 15 16 1 C -0.011227 0.000188 0.368547 -0.049277 2 C 0.000188 -0.011227 -0.049280 0.368543 3 C -0.000006 -0.039979 -0.002436 -0.037969 4 C -0.000001 0.374984 0.000143 0.000679 5 C 0.374983 -0.000001 0.000671 0.000143 6 C -0.039976 -0.000006 -0.037979 -0.002437 7 H 0.005937 0.000076 -0.036399 0.005697 8 H 0.000076 0.005937 0.005698 -0.036401 9 H 0.000000 0.005567 0.004365 -0.001990 10 H 0.000000 -0.041562 0.000009 -0.000214 11 H -0.041562 0.000000 -0.000214 0.000009 12 H 0.005567 0.000000 -0.001984 0.004367 13 H 0.583760 0.000000 0.000191 0.000016 14 H 0.000000 0.583760 0.000016 0.000191 15 H 0.000191 0.000016 0.616295 -0.004232 16 H 0.000016 0.000191 -0.004232 0.616299 Mulliken atomic charges: 1 1 C -0.296588 2 C -0.296601 3 C -0.039071 4 C -0.300659 5 C -0.300670 6 C -0.039058 7 H 0.138498 8 H 0.138496 9 H 0.115967 10 H 0.123227 11 H 0.123225 12 H 0.115962 13 H 0.122055 14 H 0.122056 15 H 0.136588 16 H 0.136575 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021502 2 C -0.021530 3 C 0.076895 4 C -0.055377 5 C -0.055391 6 C 0.076904 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084097 2 C 0.084097 3 C 0.068510 4 C -0.122592 5 C -0.122601 6 C 0.068512 7 H -0.029509 8 H -0.029510 9 H -0.008406 10 H 0.021697 11 H 0.021690 12 H -0.008405 13 H 0.025339 14 H 0.025338 15 H -0.039134 16 H -0.039122 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015454 2 C 0.015465 3 C 0.060104 4 C -0.075557 5 C -0.075572 6 C 0.060107 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 917.3532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2738 Z= 0.0002 Tot= 0.2738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7241 YY= -37.0157 ZZ= -39.4077 XY= -0.0009 XZ= -1.4295 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3416 YY= 1.3668 ZZ= -1.0252 XY= -0.0009 XZ= -1.4295 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= -0.4578 ZZZ= 0.0009 XYY= 0.0038 XXY= 3.7635 XXZ= 0.0004 XZZ= -0.0054 YZZ= -0.6939 YYZ= -0.0004 XYZ= 4.6902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.7718 YYYY= -121.4044 ZZZZ= -95.8751 XXXY= -0.0222 XXXZ= -34.5079 YYYX= 0.0044 YYYZ= 0.0022 ZZZX= -0.4785 ZZZY= -0.0067 XXYY= -192.1901 XXZZ= -199.7966 YYZZ= -34.1648 XXYZ= -0.0028 YYXZ= 2.5013 ZZXY= -0.0030 N-N= 2.111583793094D+02 E-N=-9.650607349558D+02 KE= 2.331484252684D+02 Exact polarizability: 85.567 -0.004 59.110 -5.106 -0.007 41.923 Approx polarizability: 103.637 -0.005 91.486 -5.714 -0.015 55.480 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -24.0874 -7.2595 -0.0010 -0.0008 -0.0006 8.8474 Low frequencies --- 72.4589 98.1133 106.7565 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 -- 72.4584 98.1010 106.3873 Red. masses -- 2.9256 1.9638 2.4816 Frc consts -- 0.0090 0.0111 0.0165 IR Inten -- 0.0199 0.0244 0.1696 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.16 -0.02 0.03 -0.09 -0.04 -0.05 0.16 -0.10 2 6 -0.02 0.16 0.02 -0.03 -0.09 0.04 -0.05 -0.16 -0.10 3 6 0.00 0.01 0.05 0.00 0.07 0.13 -0.03 -0.08 -0.03 4 6 -0.17 -0.17 -0.04 -0.02 0.02 -0.10 0.08 0.05 0.12 5 6 0.17 -0.17 0.04 0.02 0.02 0.10 0.07 -0.05 0.12 6 6 0.00 0.01 -0.05 0.00 0.07 -0.13 -0.03 0.08 -0.03 7 1 0.10 0.20 -0.06 0.02 -0.15 0.04 -0.12 0.29 -0.30 8 1 -0.10 0.20 0.06 -0.02 -0.15 -0.04 -0.12 -0.29 -0.30 9 1 0.15 0.04 0.13 0.04 0.24 0.38 -0.07 -0.10 -0.07 10 1 -0.15 -0.30 -0.03 0.00 0.15 -0.04 0.11 0.13 0.20 11 1 0.15 -0.30 0.03 0.00 0.15 0.04 0.11 -0.13 0.20 12 1 -0.15 0.04 -0.13 -0.04 0.24 -0.38 -0.07 0.10 -0.08 13 1 0.33 -0.20 0.13 0.05 -0.15 0.35 0.13 -0.07 0.17 14 1 -0.33 -0.20 -0.13 -0.05 -0.15 -0.35 0.13 0.07 0.17 15 1 -0.02 0.20 0.03 0.14 -0.16 -0.11 -0.01 0.30 0.11 16 1 0.02 0.20 -0.03 -0.14 -0.16 0.11 -0.01 -0.30 0.11 4 5 6 A A A Frequencies -- 220.2032 355.2586 423.4201 Red. masses -- 1.9180 2.6778 2.0343 Frc consts -- 0.0548 0.1991 0.2149 IR Inten -- 0.1422 0.1192 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.14 -0.09 0.05 0.07 0.04 0.08 -0.08 2 6 0.02 -0.02 0.14 0.09 0.05 -0.07 -0.04 0.08 0.08 3 6 -0.07 -0.09 -0.06 0.19 0.00 0.00 -0.02 -0.10 0.10 4 6 0.04 0.03 -0.06 0.15 -0.06 0.00 0.10 -0.01 -0.06 5 6 0.04 -0.03 -0.06 -0.15 -0.06 0.00 -0.10 -0.01 0.06 6 6 -0.07 0.09 -0.06 -0.19 0.00 0.00 0.02 -0.10 -0.10 7 1 0.03 0.01 0.15 -0.10 0.07 0.03 0.21 0.18 -0.20 8 1 0.03 -0.01 0.15 0.10 0.07 -0.03 -0.21 0.18 0.20 9 1 -0.26 -0.21 -0.30 0.36 0.11 0.21 -0.09 -0.14 0.01 10 1 -0.07 0.02 -0.28 0.24 0.02 0.20 -0.03 0.15 -0.29 11 1 -0.07 -0.02 -0.28 -0.24 0.02 -0.20 0.03 0.15 0.29 12 1 -0.26 0.21 -0.30 -0.36 0.11 -0.21 0.09 -0.14 -0.01 13 1 0.27 -0.14 0.16 -0.02 -0.18 0.21 -0.39 -0.04 0.02 14 1 0.27 0.14 0.16 0.02 -0.18 -0.21 0.39 -0.04 -0.02 15 1 0.11 0.00 0.12 -0.18 0.06 0.07 0.01 0.20 0.08 16 1 0.11 0.00 0.12 0.18 0.06 -0.07 -0.01 0.20 -0.08 7 8 9 A A A Frequencies -- 447.2425 640.4202 674.0553 Red. masses -- 1.8331 1.4896 1.4914 Frc consts -- 0.2160 0.3600 0.3993 IR Inten -- 1.6019 7.0442 20.3752 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.04 -0.03 0.00 -0.04 0.03 0.01 0.06 2 6 0.09 -0.03 0.04 0.03 0.00 0.04 0.03 -0.01 0.06 3 6 0.02 0.10 -0.08 0.09 0.07 0.06 -0.05 -0.05 -0.11 4 6 -0.10 0.00 0.03 0.02 -0.03 -0.01 -0.01 0.02 0.01 5 6 -0.10 0.00 0.03 -0.02 -0.03 0.01 -0.01 -0.02 0.01 6 6 0.02 -0.10 -0.08 -0.09 0.07 -0.06 -0.05 0.05 -0.11 7 1 0.22 0.18 -0.15 -0.08 -0.13 0.12 0.08 -0.05 0.15 8 1 0.22 -0.18 -0.15 0.08 -0.13 -0.12 0.08 0.05 0.15 9 1 -0.02 0.02 -0.19 0.00 -0.09 -0.20 0.03 0.12 0.15 10 1 -0.08 -0.28 0.02 -0.12 -0.33 -0.35 0.18 0.21 0.42 11 1 -0.08 0.28 0.02 0.12 -0.33 0.35 0.18 -0.21 0.42 12 1 -0.02 -0.02 -0.19 0.00 -0.09 0.20 0.03 -0.12 0.15 13 1 -0.28 -0.15 0.20 -0.07 0.15 -0.26 -0.18 0.12 -0.23 14 1 -0.28 0.15 0.20 0.07 0.15 0.26 -0.18 -0.12 -0.23 15 1 0.04 0.19 0.23 0.09 -0.13 -0.18 0.22 -0.06 0.00 16 1 0.04 -0.19 0.23 -0.09 -0.13 0.18 0.22 0.06 -0.01 10 11 12 A A A Frequencies -- 807.8365 946.6910 965.7843 Red. masses -- 1.2241 2.4793 1.6686 Frc consts -- 0.4707 1.3092 0.9170 IR Inten -- 0.5645 0.0969 6.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.01 0.17 0.02 -0.09 -0.04 -0.01 0.13 2 6 0.02 -0.08 0.01 0.17 -0.02 -0.09 0.04 -0.01 -0.13 3 6 0.03 0.04 0.01 -0.09 -0.03 0.07 -0.03 0.00 0.05 4 6 0.00 0.01 -0.01 -0.12 0.02 0.04 -0.04 0.02 0.08 5 6 0.00 0.01 0.01 -0.12 -0.02 0.04 0.04 0.02 -0.08 6 6 -0.03 0.04 -0.01 -0.09 0.03 0.07 0.03 0.00 -0.05 7 1 -0.13 0.20 -0.41 0.17 -0.01 -0.06 -0.18 0.02 0.06 8 1 0.13 0.20 0.41 0.17 0.01 -0.06 0.18 0.02 -0.06 9 1 -0.06 0.04 -0.01 -0.01 -0.07 0.05 0.13 -0.08 -0.01 10 1 -0.01 -0.15 -0.03 -0.26 0.41 -0.17 -0.30 0.14 -0.41 11 1 0.01 -0.15 0.04 -0.26 -0.41 -0.17 0.30 0.14 0.41 12 1 0.06 0.04 0.01 -0.01 0.07 0.05 -0.13 -0.08 0.01 13 1 0.11 0.06 -0.04 0.26 0.09 -0.03 -0.19 -0.19 0.18 14 1 -0.11 0.06 0.04 0.26 -0.09 -0.03 0.19 -0.19 -0.18 15 1 0.10 0.21 0.40 0.21 -0.02 -0.12 -0.05 0.00 0.14 16 1 -0.10 0.21 -0.40 0.21 0.02 -0.12 0.05 0.00 -0.14 13 14 15 A A A Frequencies -- 975.7659 979.5910 994.5242 Red. masses -- 1.3228 1.4378 1.3693 Frc consts -- 0.7420 0.8129 0.7979 IR Inten -- 80.6819 18.0987 5.8048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.03 0.01 -0.05 -0.04 -0.10 0.03 2 6 0.01 -0.03 -0.01 -0.03 0.01 0.05 -0.04 0.10 0.03 3 6 -0.01 -0.01 -0.02 0.00 -0.02 -0.05 0.00 0.00 -0.05 4 6 0.04 0.06 0.08 0.07 0.06 0.07 0.00 -0.02 0.05 5 6 0.04 -0.06 0.08 -0.07 0.06 -0.07 0.00 0.02 0.05 6 6 -0.01 0.01 -0.02 0.00 -0.02 0.05 0.00 0.00 -0.05 7 1 -0.05 -0.03 0.06 0.10 -0.01 -0.01 0.20 0.10 -0.20 8 1 -0.05 0.03 0.06 -0.10 -0.01 0.01 0.20 -0.10 -0.20 9 1 -0.08 0.01 0.00 -0.09 0.01 -0.03 0.24 -0.12 -0.13 10 1 -0.16 -0.27 -0.36 -0.05 -0.33 -0.23 -0.07 0.19 -0.08 11 1 -0.16 0.27 -0.36 0.05 -0.33 0.23 -0.07 -0.19 -0.08 12 1 -0.08 -0.01 0.00 0.09 0.01 0.03 0.24 0.12 -0.13 13 1 -0.24 0.20 -0.37 0.31 -0.20 0.39 0.17 0.23 -0.22 14 1 -0.24 -0.20 -0.37 -0.31 -0.20 -0.39 0.17 -0.23 -0.22 15 1 0.07 -0.03 -0.07 0.00 -0.01 -0.08 -0.18 0.12 0.27 16 1 0.07 0.03 -0.07 0.00 -0.01 0.08 -0.18 -0.12 0.27 16 17 18 A A A Frequencies -- 1032.4059 1047.3896 1050.4544 Red. masses -- 3.5090 1.1028 1.1406 Frc consts -- 2.2036 0.7128 0.7415 IR Inten -- 2.8272 5.1485 17.5097 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.20 0.01 0.00 0.02 0.01 0.01 -0.01 2 6 -0.26 0.00 -0.20 -0.01 0.00 -0.02 0.01 -0.01 -0.01 3 6 0.05 0.04 0.01 -0.02 -0.03 -0.04 0.02 0.03 0.06 4 6 0.05 -0.02 -0.03 0.01 0.01 0.00 0.00 0.00 -0.02 5 6 -0.05 -0.02 0.03 -0.01 0.01 0.00 0.00 0.00 -0.02 6 6 -0.05 0.04 -0.01 0.02 -0.03 0.04 0.02 -0.03 0.06 7 1 0.31 0.04 0.15 0.10 0.00 0.03 -0.02 -0.02 0.03 8 1 -0.31 0.04 -0.15 -0.10 0.00 -0.03 -0.02 0.02 0.03 9 1 0.04 -0.07 -0.16 0.15 0.28 0.45 -0.25 -0.27 -0.45 10 1 0.09 -0.16 0.02 -0.08 -0.19 -0.20 0.11 0.11 0.22 11 1 -0.09 -0.16 -0.02 0.08 -0.19 0.20 0.11 -0.11 0.22 12 1 -0.04 -0.07 0.16 -0.15 0.28 -0.45 -0.25 0.27 -0.44 13 1 0.03 0.03 -0.03 -0.05 0.17 -0.25 -0.14 0.12 -0.22 14 1 -0.03 0.03 0.03 0.05 0.17 0.24 -0.14 -0.12 -0.22 15 1 0.39 -0.01 0.21 -0.07 0.02 0.03 -0.02 0.00 -0.03 16 1 -0.39 -0.01 -0.21 0.07 0.02 -0.03 -0.02 0.00 -0.03 19 20 21 A A A Frequencies -- 1116.6115 1207.4897 1269.7545 Red. masses -- 1.4986 2.0851 1.4623 Frc consts -- 1.1009 1.7912 1.3891 IR Inten -- 0.0190 2.7629 0.4018 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.08 -0.07 0.13 0.03 0.03 -0.06 -0.04 2 6 -0.05 0.01 0.08 -0.07 -0.13 0.03 -0.03 -0.06 0.04 3 6 0.02 0.02 -0.10 0.09 0.09 -0.06 0.07 0.06 -0.05 4 6 -0.01 -0.03 0.03 -0.06 -0.03 0.04 -0.05 -0.02 0.03 5 6 0.01 -0.03 -0.03 -0.06 0.03 0.04 0.05 -0.02 -0.03 6 6 -0.02 0.02 0.10 0.09 -0.09 -0.06 -0.07 0.06 0.05 7 1 -0.22 -0.01 -0.10 -0.11 -0.08 0.32 0.49 0.01 -0.08 8 1 0.22 -0.01 0.10 -0.11 0.08 0.32 -0.49 0.01 0.08 9 1 0.36 0.02 0.02 0.28 -0.02 -0.15 0.08 0.02 -0.10 10 1 -0.06 0.16 -0.05 -0.15 0.23 -0.11 -0.11 0.17 -0.07 11 1 0.06 0.16 0.05 -0.15 -0.23 -0.11 0.11 0.17 0.07 12 1 -0.36 0.02 -0.02 0.28 0.02 -0.15 -0.08 0.02 0.10 13 1 -0.22 -0.11 0.03 0.26 0.11 -0.02 -0.14 -0.07 0.02 14 1 0.22 -0.11 -0.03 0.26 -0.11 -0.01 0.14 -0.07 -0.02 15 1 0.43 -0.01 -0.03 0.14 -0.08 -0.19 -0.38 0.04 0.02 16 1 -0.43 -0.01 0.03 0.14 0.08 -0.19 0.38 0.04 -0.02 22 23 24 A A A Frequencies -- 1317.6147 1333.5078 1358.4345 Red. masses -- 1.2510 1.1187 1.2341 Frc consts -- 1.2796 1.1720 1.3417 IR Inten -- 0.7519 0.4331 0.9274 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.04 -0.02 0.05 -0.02 0.00 -0.02 -0.01 2 6 0.08 -0.02 0.04 -0.02 -0.05 -0.02 0.00 -0.02 0.01 3 6 0.01 0.00 -0.05 -0.03 0.00 0.01 -0.01 -0.05 0.04 4 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 -0.01 0.07 -0.04 5 6 -0.01 0.02 0.02 0.02 0.01 0.00 0.01 0.07 0.04 6 6 0.01 0.00 -0.05 -0.03 0.00 0.01 0.01 -0.05 -0.04 7 1 -0.26 0.01 0.00 0.60 -0.03 0.19 0.07 0.00 -0.03 8 1 -0.26 -0.01 0.00 0.60 0.03 0.19 -0.07 0.00 0.03 9 1 -0.15 0.10 0.05 -0.06 0.02 0.04 0.55 -0.27 -0.09 10 1 -0.01 0.07 0.01 0.04 -0.09 0.02 -0.01 0.03 -0.02 11 1 -0.01 -0.07 0.01 0.04 0.09 0.02 0.01 0.03 0.02 12 1 -0.15 -0.10 0.05 -0.06 -0.02 0.04 -0.55 -0.27 0.10 13 1 0.06 0.06 -0.03 0.05 0.02 0.00 0.27 0.16 -0.02 14 1 0.06 -0.06 -0.03 0.05 -0.02 0.00 -0.26 0.16 0.02 15 1 -0.60 -0.01 -0.14 -0.25 -0.01 -0.14 -0.06 0.00 0.00 16 1 -0.60 0.01 -0.14 -0.25 0.01 -0.14 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1361.9579 1387.4397 1494.3939 Red. masses -- 1.2458 1.3328 1.1769 Frc consts -- 1.3615 1.5116 1.5486 IR Inten -- 0.6734 1.1360 2.2477 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.12 0.00 -0.01 0.02 0.01 0.01 2 6 0.02 -0.03 0.01 -0.12 0.00 0.01 -0.02 0.01 -0.01 3 6 -0.01 -0.05 0.03 0.00 0.01 0.01 0.07 -0.04 -0.01 4 6 -0.01 0.07 -0.04 0.01 0.00 0.00 0.01 -0.02 0.01 5 6 -0.01 -0.07 -0.04 -0.01 0.00 0.00 -0.01 -0.02 -0.01 6 6 -0.01 0.05 0.03 0.00 0.01 -0.01 -0.07 -0.04 0.01 7 1 -0.03 -0.01 0.07 -0.45 0.05 -0.16 -0.06 0.08 -0.11 8 1 -0.03 0.01 0.07 0.45 0.05 0.16 0.06 0.08 0.11 9 1 0.53 -0.26 -0.08 0.03 0.00 0.00 -0.18 0.06 0.06 10 1 0.00 0.03 0.00 0.02 -0.07 0.01 -0.14 0.42 -0.19 11 1 0.00 -0.03 0.00 -0.02 -0.07 -0.01 0.14 0.42 0.19 12 1 0.53 0.25 -0.07 -0.03 0.00 0.00 0.18 0.06 -0.06 13 1 -0.26 -0.15 0.02 -0.06 -0.01 -0.01 0.39 0.13 -0.10 14 1 -0.26 0.15 0.02 0.06 -0.01 0.01 -0.39 0.13 0.10 15 1 -0.20 0.00 -0.06 -0.46 -0.03 -0.15 0.05 -0.09 -0.13 16 1 -0.20 0.00 -0.06 0.46 -0.03 0.15 -0.05 -0.09 0.12 28 29 30 A A A Frequencies -- 1497.8466 1526.9047 1539.4646 Red. masses -- 1.1798 1.1003 1.1014 Frc consts -- 1.5596 1.5114 1.5380 IR Inten -- 0.2124 1.6759 8.0715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.03 0.00 -0.05 -0.02 0.00 0.06 2 6 -0.02 0.01 -0.01 -0.03 0.00 0.05 -0.02 0.00 0.06 3 6 0.07 -0.04 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 4 6 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.07 0.04 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 7 1 0.10 -0.04 0.07 -0.14 -0.30 0.37 0.10 0.31 -0.38 8 1 0.10 0.04 0.07 0.14 -0.30 -0.37 0.10 -0.31 -0.38 9 1 -0.18 0.06 0.05 -0.04 0.00 0.00 -0.01 -0.01 -0.01 10 1 -0.15 0.43 -0.20 -0.03 0.11 -0.04 -0.02 0.06 -0.02 11 1 -0.15 -0.43 -0.19 0.03 0.11 0.04 -0.02 -0.06 -0.02 12 1 -0.18 -0.06 0.05 0.04 0.00 0.00 -0.01 0.01 -0.01 13 1 -0.40 -0.13 0.11 0.10 0.03 -0.02 -0.06 -0.01 0.01 14 1 -0.40 0.13 0.11 -0.10 0.03 0.02 -0.06 0.01 0.01 15 1 -0.04 0.05 0.07 -0.09 0.30 0.35 0.06 -0.31 -0.37 16 1 -0.04 -0.05 0.07 0.09 0.30 -0.35 0.06 0.31 -0.37 31 32 33 A A A Frequencies -- 1725.5895 1728.7304 3009.1015 Red. masses -- 4.3607 4.4514 1.0620 Frc consts -- 7.6503 7.8380 5.6656 IR Inten -- 5.2366 14.3550 13.0359 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.05 0.02 -0.01 0.01 0.02 -0.04 2 6 -0.03 0.02 0.00 0.05 -0.02 -0.01 -0.01 0.02 0.04 3 6 0.23 -0.18 0.00 -0.23 0.18 0.00 0.00 0.00 0.00 4 6 -0.19 0.18 -0.02 0.19 -0.18 0.02 0.00 0.00 0.00 5 6 0.19 0.18 0.02 0.19 0.18 0.02 0.00 0.00 0.00 6 6 -0.23 -0.18 0.00 -0.23 -0.18 0.00 0.00 0.00 0.00 7 1 -0.09 -0.02 0.03 -0.13 -0.02 0.01 -0.02 0.25 0.15 8 1 0.09 -0.02 -0.03 -0.13 0.02 0.01 0.02 0.24 -0.15 9 1 -0.25 -0.02 0.13 0.26 0.02 -0.13 0.00 0.02 -0.01 10 1 -0.08 -0.25 0.20 0.08 0.25 -0.19 0.00 0.00 0.00 11 1 0.08 -0.25 -0.20 0.08 -0.25 -0.19 0.00 0.00 0.00 12 1 0.25 -0.02 -0.13 0.26 -0.02 -0.13 0.00 0.02 0.01 13 1 -0.33 0.03 0.17 -0.32 0.03 0.17 0.00 0.00 0.00 14 1 0.33 0.03 -0.17 -0.32 -0.03 0.17 0.00 0.00 0.00 15 1 0.11 -0.01 -0.02 0.08 -0.01 -0.03 -0.08 -0.53 0.38 16 1 -0.11 -0.01 0.02 0.09 0.01 -0.03 0.07 -0.51 -0.37 34 35 36 A A A Frequencies -- 3011.3476 3068.9505 3087.2012 Red. masses -- 1.0689 1.0885 1.0976 Frc consts -- 5.7107 6.0401 6.1635 IR Inten -- 46.8933 10.4698 26.9756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 0.00 -0.05 -0.02 0.00 -0.06 -0.02 2 6 -0.01 0.03 0.04 0.00 0.05 -0.03 0.00 -0.06 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.01 -0.14 -0.08 -0.06 0.56 0.39 -0.05 0.52 0.37 8 1 0.01 0.14 -0.08 -0.06 -0.56 0.39 0.05 0.52 -0.37 9 1 0.00 0.01 0.00 0.01 0.07 -0.05 -0.02 -0.11 0.08 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 12 1 0.00 -0.01 0.00 0.01 -0.07 -0.05 0.02 -0.11 -0.08 13 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 15 1 0.08 0.54 -0.40 0.02 0.11 -0.10 0.03 0.21 -0.17 16 1 0.08 -0.56 -0.41 0.02 -0.11 -0.10 -0.03 0.21 0.17 37 38 39 A A A Frequencies -- 3136.7981 3137.6197 3159.4963 Red. masses -- 1.0828 1.0832 1.0682 Frc consts -- 6.2775 6.2831 6.2827 IR Inten -- 18.3742 46.8139 10.4936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.05 0.03 -0.01 -0.05 0.03 0.00 -0.02 0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 -0.01 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 -0.01 6 6 -0.01 0.05 0.03 0.01 -0.05 -0.03 0.00 0.02 0.01 7 1 0.01 -0.06 -0.05 -0.01 0.09 0.06 0.00 -0.01 0.00 8 1 0.01 0.06 -0.05 0.01 0.09 -0.06 0.00 0.01 0.00 9 1 0.12 0.54 -0.38 0.12 0.53 -0.38 0.03 0.14 -0.10 10 1 -0.16 -0.02 0.08 -0.16 -0.02 0.08 0.36 0.04 -0.19 11 1 -0.16 0.02 0.08 0.16 -0.02 -0.08 0.36 -0.04 -0.19 12 1 0.12 -0.54 -0.38 -0.12 0.53 0.38 0.03 -0.14 -0.10 13 1 0.02 -0.07 -0.05 -0.02 0.08 0.05 -0.09 0.44 0.31 14 1 0.02 0.07 -0.05 0.02 0.08 -0.05 -0.09 -0.44 0.31 15 1 -0.01 -0.02 0.01 0.01 0.05 -0.04 0.00 -0.01 0.01 16 1 -0.01 0.02 0.01 -0.01 0.06 0.04 0.00 0.01 0.01 40 41 42 A A A Frequencies -- 3159.7594 3243.9599 3244.1201 Red. masses -- 1.0685 1.1141 1.1140 Frc consts -- 6.2855 6.9074 6.9079 IR Inten -- 2.3099 42.8380 13.1476 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.03 0.04 -0.01 -0.05 -0.03 0.04 -0.05 -0.03 0.04 5 6 0.03 0.04 0.01 -0.05 0.03 0.04 0.05 -0.03 -0.04 6 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 8 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 9 1 0.03 0.14 -0.10 0.01 0.06 -0.05 0.01 0.07 -0.05 10 1 0.36 0.04 -0.19 0.48 0.04 -0.24 0.49 0.04 -0.25 11 1 -0.36 0.04 0.19 0.49 -0.04 -0.25 -0.48 0.04 0.24 12 1 -0.03 0.14 0.10 0.01 -0.07 -0.05 -0.01 0.07 0.05 13 1 0.09 -0.44 -0.31 0.06 -0.36 -0.24 -0.05 0.35 0.24 14 1 -0.09 -0.44 0.31 0.05 0.35 -0.24 0.06 0.36 -0.24 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 141.239281313.757901349.66436 X 0.99999 0.00000 -0.00372 Y 0.00000 1.00000 -0.00004 Z 0.00372 0.00004 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.61324 0.06593 0.06417 Rotational constants (GHZ): 12.77790 1.37372 1.33718 Zero-point vibrational energy 376596.9 (Joules/Mol) 90.00882 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.25 141.15 153.07 316.82 511.14 (Kelvin) 609.21 643.48 921.42 969.81 1162.30 1362.08 1389.55 1403.91 1409.41 1430.90 1485.40 1506.96 1511.37 1606.55 1737.31 1826.89 1895.75 1918.62 1954.48 1959.55 1996.21 2150.10 2155.06 2196.87 2214.94 2482.74 2487.25 4329.42 4332.65 4415.53 4441.79 4513.15 4514.33 4545.80 4546.18 4667.33 4667.56 Zero-point correction= 0.143438 (Hartree/Particle) Thermal correction to Energy= 0.150716 Thermal correction to Enthalpy= 0.151661 Thermal correction to Gibbs Free Energy= 0.111835 Sum of electronic and zero-point Energies= -234.416333 Sum of electronic and thermal Energies= -234.409055 Sum of electronic and thermal Enthalpies= -234.408110 Sum of electronic and thermal Free Energies= -234.447936 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.576 25.096 83.820 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.018 Vibrational 92.798 19.135 17.673 Vibration 1 0.599 1.967 4.085 Vibration 2 0.604 1.951 3.492 Vibration 3 0.605 1.944 3.334 Vibration 4 0.647 1.810 1.957 Vibration 5 0.731 1.564 1.143 Vibration 6 0.786 1.419 0.880 Vibration 7 0.806 1.367 0.804 Q Log10(Q) Ln(Q) Total Bot 0.362712D-51 -51.440438 -118.445987 Total V=0 0.343878D+15 14.536404 33.471307 Vib (Bot) 0.692739D-64 -64.159430 -147.732548 Vib (Bot) 1 0.284540D+01 0.454143 1.045703 Vib (Bot) 2 0.209277D+01 0.320721 0.738486 Vib (Bot) 3 0.192661D+01 0.284793 0.655760 Vib (Bot) 4 0.898202D+00 -0.046626 -0.107361 Vib (Bot) 5 0.517557D+00 -0.286041 -0.658635 Vib (Bot) 6 0.413607D+00 -0.383412 -0.882839 Vib (Bot) 7 0.384289D+00 -0.415342 -0.956360 Vib (V=0) 0.656768D+02 1.817412 4.184746 Vib (V=0) 1 0.338900D+01 0.530071 1.220534 Vib (V=0) 2 0.265167D+01 0.423519 0.975188 Vib (V=0) 3 0.249043D+01 0.396274 0.912455 Vib (V=0) 4 0.152799D+01 0.184121 0.423954 Vib (V=0) 5 0.121963D+01 0.086228 0.198547 Vib (V=0) 6 0.114890D+01 0.060282 0.138805 Vib (V=0) 7 0.113062D+01 0.053316 0.122764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.179141D+06 5.253195 12.095928 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002596 0.000002258 -0.000001234 2 6 0.000000437 0.000006044 0.000007095 3 6 -0.000005902 -0.000007861 0.000004096 4 6 0.000004257 -0.000000266 -0.000000246 5 6 -0.000004102 0.000001210 -0.000004204 6 6 0.000003856 -0.000004971 -0.000004512 7 1 0.000005688 0.000000292 -0.000005115 8 1 -0.000005404 0.000001628 0.000002878 9 1 0.000004407 -0.000001985 0.000005963 10 1 -0.000000889 0.000002156 0.000006849 11 1 0.000001324 0.000002371 -0.000006360 12 1 -0.000005157 -0.000003948 -0.000003804 13 1 0.000004247 0.000000735 -0.000008433 14 1 -0.000005407 0.000001703 0.000009169 15 1 0.000000805 0.000000362 0.000001633 16 1 -0.000000755 0.000000273 -0.000003776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009169 RMS 0.000004249 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. ITU= 0 Eigenvalues --- 0.00056 0.00073 0.00111 0.00371 0.01218 Eigenvalues --- 0.01360 0.01444 0.02892 0.02936 0.03676 Eigenvalues --- 0.04811 0.04989 0.06120 0.06528 0.07089 Eigenvalues --- 0.07547 0.08551 0.08831 0.09907 0.11306 Eigenvalues --- 0.14061 0.14614 0.15055 0.17962 0.18385 Eigenvalues --- 0.21297 0.21978 0.24701 0.31021 0.43185 Eigenvalues --- 0.51128 0.57027 0.59014 0.68532 0.75794 Eigenvalues --- 0.77624 0.83500 0.84800 0.95325 0.96411 Eigenvalues --- 1.48521 1.48590 Angle between quadratic step and forces= 76.37 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000021 0.000007 -0.000001 -0.000006 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.08914 0.00000 0.00000 -0.00004 -0.00005 1.08909 Y1 -0.55498 0.00000 0.00000 0.00129 0.00127 -0.55372 Z1 0.98536 0.00000 0.00000 0.00032 0.00034 0.98570 X2 -1.08936 0.00000 0.00000 0.00022 0.00022 -1.08913 Y2 -0.55674 0.00001 0.00000 0.00176 0.00174 -0.55500 Z2 -0.98508 0.00001 0.00000 0.00002 0.00002 -0.98506 X3 -3.66535 -0.00001 0.00000 0.00001 0.00001 -3.66534 Y3 -0.64086 -0.00001 0.00000 -0.00034 -0.00035 -0.64121 Z3 0.22754 0.00000 0.00000 -0.00054 -0.00056 0.22698 X4 -5.45319 0.00000 0.00000 -0.00094 -0.00093 -5.45412 Y4 1.12951 0.00000 0.00000 -0.00120 -0.00121 1.12830 Z4 -0.02564 0.00000 0.00000 0.00014 0.00011 -0.02553 X5 5.45351 0.00000 0.00000 0.00071 0.00072 5.45423 Y5 1.12921 0.00000 0.00000 -0.00110 -0.00113 1.12807 Z5 0.02477 0.00000 0.00000 -0.00057 -0.00053 0.02424 X6 3.66523 0.00000 0.00000 0.00008 0.00008 3.66531 Y6 -0.64092 0.00000 0.00000 -0.00064 -0.00067 -0.64159 Z6 -0.22694 0.00000 0.00000 0.00071 0.00073 -0.22620 X7 0.92130 0.00001 0.00000 0.00074 0.00074 0.92203 Y7 1.12660 0.00000 0.00000 0.00182 0.00180 1.12840 Z7 2.18703 -0.00001 0.00000 -0.00032 -0.00031 2.18673 X8 -0.92171 -0.00001 0.00000 -0.00036 -0.00034 -0.92205 Y8 1.12286 0.00000 0.00000 0.00266 0.00265 1.12551 Z8 -2.18953 0.00000 0.00000 0.00121 0.00121 -2.18832 X9 -4.03918 0.00000 0.00000 0.00074 0.00072 -4.03846 Y9 -2.28923 0.00000 0.00000 -0.00127 -0.00127 -2.29050 Z9 1.41089 0.00001 0.00000 -0.00159 -0.00160 1.40928 X10 -7.27666 0.00000 0.00000 -0.00105 -0.00105 -7.27770 Y10 0.97452 0.00000 0.00000 -0.00279 -0.00279 0.97173 Z10 0.90306 0.00001 0.00000 -0.00032 -0.00035 0.90270 X11 7.27707 0.00000 0.00000 0.00074 0.00076 7.27783 Y11 0.97278 0.00000 0.00000 -0.00250 -0.00254 0.97024 Z11 -0.90350 -0.00001 0.00000 -0.00029 -0.00024 -0.90373 X12 4.03881 -0.00001 0.00000 -0.00050 -0.00050 4.03831 Y12 -2.29055 0.00000 0.00000 -0.00175 -0.00179 -2.29233 Z12 -1.40861 0.00000 0.00000 0.00207 0.00210 -1.40651 X13 5.16001 0.00000 0.00000 0.00125 0.00126 5.16127 Y13 2.80403 0.00000 0.00000 0.00000 -0.00003 2.80400 Z13 1.17974 -0.00001 0.00000 -0.00204 -0.00200 1.17774 X14 -5.15940 -0.00001 0.00000 -0.00168 -0.00167 -5.16107 Y14 2.80308 0.00000 0.00000 -0.00025 -0.00025 2.80282 Z14 -1.18235 0.00001 0.00000 0.00134 0.00132 -1.18103 X15 0.84787 0.00000 0.00000 -0.00110 -0.00112 0.84675 Y15 -2.20575 0.00000 0.00000 0.00188 0.00185 -2.20389 Z15 2.23099 0.00000 0.00000 0.00090 0.00091 2.23190 X16 -0.84796 0.00000 0.00000 0.00113 0.00114 -0.84682 Y16 -2.20958 0.00000 0.00000 0.00275 0.00273 -2.20685 Z16 -2.22790 0.00000 0.00000 -0.00115 -0.00114 -2.22905 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002789 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-2.849984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RB3LYP|6-31G|C6H10|ECM10|07-Dec-2012|0||# fre q b3lyp/6-31g geom=connectivity||anti hexadiene C2 6-31G freq||0,1|C,0 .576348,-0.293685,0.521432|C,-0.576464,-0.294616,-0.52128|C,-1.93962,- 0.339128,0.120409|C,-2.885703,0.59771,-0.013566|C,2.885873,0.59755,0.0 13109|C,1.939554,-0.339161,-0.120089|H,0.48753,0.596172,1.157329|H,-0. 487748,0.594193,-1.158649|H,-2.137442,-1.211407,0.74661|H,-3.850642,0. 515693,0.477877|H,3.850862,0.514773,-0.478109|H,2.137244,-1.212106,-0. 745403|H,2.730561,1.483828,0.624293|H,-2.730238,1.483324,-0.625674|H,0 .448671,-1.167231,1.180589|H,-0.448723,-1.169259,-1.178955||Version=EM 64W-G09RevC.01|State=1-A|HF=-234.559771|RMSD=6.521e-009|RMSF=4.249e-00 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0081,-0.00000036,-0.00000163,0.00000075,-0.00000027,0.00000378|||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 3 minutes 30.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 00:39:39 2012.