Entering Link 1 = C:\G09W\l1.exe PID= 3964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Boat_opt_b3lyp freq.chk ------------------------------------- # freq rb3lyp/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=-5,116=1/1,2,3; 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; ------------------ Freq boat ts b3lyp ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07097 -1.20581 0.17761 C 1.38968 0.00118 -0.41406 C 1.06911 1.20694 0.17907 C -1.07083 1.20581 0.17767 C -1.3899 -0.00119 -0.41382 C -1.06902 -1.20694 0.17912 H 1.27739 -2.12277 -0.34192 H 1.56678 0.00197 -1.47577 H -1.56776 -0.00197 -1.4754 H -1.0944 -1.28065 1.25054 H -1.275 -2.125 -0.33863 H 1.09795 -1.28123 1.24886 H 1.27482 2.12502 -0.33874 H 1.09489 1.28057 1.25048 H -1.09743 1.28142 1.24892 H -1.27728 2.12272 -0.34193 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 1.070966 -1.205809 0.177613 2 6 0 1.389675 0.001182 -0.414059 3 6 0 1.069107 1.206936 0.179071 4 6 0 -1.070827 1.205813 0.177674 5 6 0 -1.389897 -0.001191 -0.413820 6 6 0 -1.069015 -1.206943 0.179120 7 1 0 1.277387 -2.122769 -0.341922 8 1 0 1.566781 0.001969 -1.475770 9 1 0 -1.567761 -0.001970 -1.475399 10 1 0 -1.094404 -1.280653 1.250538 11 1 0 -1.275005 -2.125000 -0.338634 12 1 0 1.097951 -1.281233 1.248862 13 1 0 1.274816 2.125020 -0.338740 14 1 0 1.094888 1.280569 1.250484 15 1 0 -1.097428 1.281419 1.248921 16 1 0 -1.277279 2.122724 -0.341935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381477 0.000000 3 C 2.412747 1.381452 0.000000 4 C 3.225400 2.802741 2.139935 0.000000 5 C 2.802988 2.779573 2.803175 1.381496 0.000000 6 C 2.139982 2.802960 3.224652 2.412758 1.381441 7 H 1.073937 2.128140 3.376648 4.106525 3.408910 8 H 2.106712 1.076382 2.106686 3.337679 3.141607 9 H 3.338347 3.142114 3.339431 2.106735 1.076377 10 H 2.417767 3.253404 3.466543 2.708156 2.120006 11 H 2.571965 3.409818 4.106663 3.376771 2.128243 12 H 1.074240 2.120141 2.708555 3.469357 3.254597 13 H 3.376774 2.128275 1.073929 2.571706 3.409855 14 H 2.708081 2.120008 1.074249 2.418022 3.253762 15 H 3.469285 3.254257 2.417437 1.074241 2.120220 16 H 4.106497 3.408634 2.572089 1.073937 2.128114 6 7 8 9 10 6 C 0.000000 7 H 2.572125 0.000000 8 H 3.338795 2.425669 0.000000 9 H 2.106690 3.725242 3.134545 0.000000 10 H 1.074251 2.978335 4.019923 3.047922 0.000000 11 H 1.073932 2.552395 3.727308 2.425943 1.808592 12 H 2.417769 1.808584 3.047955 4.020464 2.192356 13 H 4.106544 4.247791 2.425990 3.727778 4.442705 14 H 3.466701 3.761884 3.047944 4.020577 3.369400 15 H 2.708731 4.445112 4.019819 3.047986 2.562074 16 H 3.376619 4.954849 3.724495 2.425582 3.761966 11 12 13 14 15 11 H 0.000000 12 H 2.977080 0.000000 13 H 4.956235 3.762223 0.000000 14 H 4.442926 2.561804 1.808620 0.000000 15 H 3.762387 3.374444 2.976555 2.192317 0.000000 16 H 4.247726 4.445140 2.552098 2.978623 1.808580 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 1.070966 -1.205809 0.177613 2 6 0 1.389675 0.001182 -0.414059 3 6 0 1.069107 1.206936 0.179071 4 6 0 -1.070827 1.205813 0.177674 5 6 0 -1.389897 -0.001191 -0.413820 6 6 0 -1.069015 -1.206943 0.179120 7 1 0 1.277387 -2.122769 -0.341922 8 1 0 1.566781 0.001969 -1.475770 9 1 0 -1.567761 -0.001970 -1.475399 10 1 0 -1.094404 -1.280653 1.250538 11 1 0 -1.275005 -2.125000 -0.338634 12 1 0 1.097951 -1.281233 1.248862 13 1 0 1.274816 2.125020 -0.338740 14 1 0 1.094888 1.280569 1.250484 15 1 0 -1.097428 1.281419 1.248921 16 1 0 -1.277279 2.122724 -0.341935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349327 3.7587341 2.3802123 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 228.8312394951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4906471. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.489459595 A.U. after 12 cycles Convg = 0.6466D-08 -V/T = 2.0045 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=4654508. 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= 1.00D+02 7.49D+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= 1.21D+01 7.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-02 6.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-05 2.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-08 3.14D-05. 18 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-11 9.44D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-15 1.63D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 66.16 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 -- -10.17551 -10.17549 -10.17548 -10.17547 -10.16337 Alpha occ. eigenvalues -- -10.16328 -0.80847 -0.76436 -0.69424 -0.64264 Alpha occ. eigenvalues -- -0.56997 -0.52848 -0.48599 -0.45473 -0.44300 Alpha occ. eigenvalues -- -0.40308 -0.38403 -0.37447 -0.35486 -0.34571 Alpha occ. eigenvalues -- -0.33508 -0.23533 -0.20823 Alpha virt. eigenvalues -- 0.00188 0.02354 0.09747 0.11751 0.13127 Alpha virt. eigenvalues -- 0.14488 0.14711 0.17782 0.18920 0.19646 Alpha virt. eigenvalues -- 0.20219 0.23894 0.24124 0.27107 0.33249 Alpha virt. eigenvalues -- 0.36999 0.41573 0.49890 0.53134 0.55550 Alpha virt. eigenvalues -- 0.57522 0.59223 0.59380 0.63260 0.64973 Alpha virt. eigenvalues -- 0.66564 0.66767 0.69992 0.74640 0.75347 Alpha virt. eigenvalues -- 0.80755 0.82142 0.86297 0.88634 0.88989 Alpha virt. eigenvalues -- 0.91088 0.93036 0.96403 0.96895 0.97448 Alpha virt. eigenvalues -- 0.99060 1.00556 1.01974 1.08789 1.17876 Alpha virt. eigenvalues -- 1.18338 1.29341 1.36956 1.45808 1.72121 Alpha virt. eigenvalues -- 1.84252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090756 0.545399 -0.051261 -0.025227 -0.031437 0.112514 2 C 0.545399 4.801613 0.545435 -0.031436 -0.057959 -0.031467 3 C -0.051261 0.545435 5.090653 0.112522 -0.031476 -0.025201 4 C -0.025227 -0.031436 0.112522 5.090763 0.545384 -0.051263 5 C -0.031437 -0.057959 -0.031476 0.545384 4.801641 0.545454 6 C 0.112514 -0.031467 -0.025201 -0.051263 0.545454 5.090609 7 H 0.366100 -0.026711 0.005866 0.000256 0.000364 -0.009568 8 H -0.053356 0.383903 -0.053363 0.000370 -0.001328 0.000375 9 H 0.000371 -0.001332 0.000377 -0.053357 0.383907 -0.053366 10 H -0.015440 -0.001662 0.001297 -0.008876 -0.041728 0.377935 11 H -0.009584 0.000370 0.000256 0.005866 -0.026698 0.366094 12 H 0.377931 -0.041694 -0.008885 0.001290 -0.001648 -0.015428 13 H 0.005866 -0.026695 0.366098 -0.009589 0.000369 0.000256 14 H -0.008878 -0.041730 0.377935 -0.015436 -0.001655 0.001297 15 H 0.001291 -0.001654 -0.015435 0.377931 -0.041681 -0.008881 16 H 0.000256 0.000366 -0.009571 0.366097 -0.026714 0.005867 7 8 9 10 11 12 1 C 0.366100 -0.053356 0.000371 -0.015440 -0.009584 0.377931 2 C -0.026711 0.383903 -0.001332 -0.001662 0.000370 -0.041694 3 C 0.005866 -0.053363 0.000377 0.001297 0.000256 -0.008885 4 C 0.000256 0.000370 -0.053357 -0.008876 0.005866 0.001290 5 C 0.000364 -0.001328 0.383907 -0.041728 -0.026698 -0.001648 6 C -0.009568 0.000375 -0.053366 0.377935 0.366094 -0.015428 7 H 0.587226 -0.007480 0.000074 0.001104 -0.002293 -0.042079 8 H -0.007480 0.619684 -0.000424 -0.000067 0.000073 0.005838 9 H 0.000074 -0.000424 0.619693 0.005840 -0.007475 -0.000067 10 H 0.001104 -0.000067 0.005840 0.592955 -0.042078 -0.005551 11 H -0.002293 0.000073 -0.007475 -0.042078 0.587214 0.001101 12 H -0.042079 0.005838 -0.000067 -0.005551 0.001101 0.592883 13 H -0.000254 -0.007473 0.000073 -0.000012 -0.000001 -0.000007 14 H -0.000007 0.005840 -0.000067 -0.000195 -0.000012 0.004976 15 H -0.000012 -0.000067 0.005837 0.004972 -0.000007 -0.000194 16 H -0.000001 0.000074 -0.007481 -0.000007 -0.000254 -0.000012 13 14 15 16 1 C 0.005866 -0.008878 0.001291 0.000256 2 C -0.026695 -0.041730 -0.001654 0.000366 3 C 0.366098 0.377935 -0.015435 -0.009571 4 C -0.009589 -0.015436 0.377931 0.366097 5 C 0.000369 -0.001655 -0.041681 -0.026714 6 C 0.000256 0.001297 -0.008881 0.005867 7 H -0.000254 -0.000007 -0.000012 -0.000001 8 H -0.007473 0.005840 -0.000067 0.000074 9 H 0.000073 -0.000067 0.005837 -0.007481 10 H -0.000012 -0.000195 0.004972 -0.000007 11 H -0.000001 -0.000012 -0.000007 -0.000254 12 H -0.000007 0.004976 -0.000194 -0.000012 13 H 0.587193 -0.042074 0.001100 -0.002295 14 H -0.042074 0.592948 -0.005552 0.001105 15 H 0.001100 -0.005552 0.592868 -0.042079 16 H -0.002295 0.001105 -0.042079 0.587245 Mulliken atomic charges: 1 1 C -0.305299 2 C -0.014745 3 C -0.305249 4 C -0.305295 5 C -0.014796 6 C -0.305228 7 H 0.127413 8 H 0.107400 9 H 0.107398 10 H 0.131510 11 H 0.127428 12 H 0.131546 13 H 0.127447 14 H 0.131506 15 H 0.131563 16 H 0.127403 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046340 2 C 0.092655 3 C -0.046297 4 C -0.046330 5 C 0.092601 6 C -0.046290 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.067534 2 C -0.137532 3 C 0.067744 4 C 0.067558 5 C -0.137551 6 C 0.067798 7 H -0.000214 8 H 0.011113 9 H 0.011111 10 H -0.004283 11 H -0.000178 12 H -0.004225 13 H -0.000145 14 H -0.004279 15 H -0.004211 16 H -0.000242 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063096 2 C -0.126418 3 C 0.063320 4 C 0.063105 5 C -0.126440 6 C 0.063337 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): = 585.9799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0879 Tot= 0.0879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9187 YY= -35.6548 ZZ= -35.6641 XY= -0.0036 XZ= 0.0016 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8395 YY= 2.4244 ZZ= 2.4151 XY= -0.0036 XZ= 0.0016 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= 0.0002 ZZZ= 1.0356 XYY= 0.0008 XXY= -0.0012 XXZ= -1.9461 XZZ= 0.0005 YZZ= 0.0004 YYZ= -1.3638 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.3834 YYYY= -312.4566 ZZZZ= -94.2664 XXXY= -0.0234 XXXZ= 0.0113 YYYX= 0.0065 YYYZ= -0.0003 ZZZX= 0.0020 ZZZY= 0.0003 XXYY= -116.0210 XXZZ= -75.8771 YYZZ= -68.8556 XXYZ= 0.0003 YYXZ= 0.0010 ZZXY= -0.0102 N-N= 2.288312394951D+02 E-N=-1.000837197739D+03 KE= 2.334461570904D+02 Exact polarizability: 67.569 -0.011 77.421 0.004 0.000 53.479 Approx polarizability: 110.619 -0.026 130.597 0.006 0.000 77.011 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 --- -569.7614 -156.4531 -124.4721 -122.0491 -98.4035 -0.0007 Low frequencies --- -0.0005 0.0004 293.0621 ****** 2 imaginary frequencies (negative Signs) ****** 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 -- -569.7606 -121.3140 293.0621 Red. masses -- 9.0109 2.0897 7.8176 Frc consts -- 1.7235 0.0181 0.3956 IR Inten -- 0.6693 0.0000 0.4908 Atom AN X Y Z X Y Z X Y Z 1 6 0.42 0.03 -0.01 -0.01 0.04 0.15 0.39 0.00 0.02 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.09 0.00 -0.06 3 6 -0.42 0.03 0.01 0.01 0.04 -0.15 0.39 0.01 0.02 4 6 0.42 0.03 0.01 0.01 -0.04 0.15 -0.38 0.00 0.02 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.09 0.00 -0.06 6 6 -0.42 0.03 -0.01 -0.01 -0.04 -0.15 -0.39 -0.01 0.02 7 1 0.15 -0.02 -0.02 0.06 -0.05 0.33 0.25 -0.04 0.04 8 1 0.00 -0.01 0.00 0.00 -0.19 0.00 0.07 0.00 -0.06 9 1 0.00 -0.01 0.00 0.00 0.19 0.00 -0.07 0.00 -0.06 10 1 0.21 0.04 -0.01 -0.12 -0.23 -0.17 -0.14 0.07 0.03 11 1 -0.15 -0.02 -0.02 0.06 0.05 -0.33 -0.25 -0.04 0.04 12 1 -0.21 0.04 -0.01 -0.12 0.23 0.17 0.14 0.06 0.03 13 1 -0.15 -0.02 0.02 -0.06 -0.05 -0.33 0.25 0.04 0.04 14 1 0.21 0.04 0.01 0.12 0.23 -0.17 0.15 -0.06 0.03 15 1 -0.21 0.04 0.01 0.12 -0.23 0.17 -0.14 -0.07 0.03 16 1 0.15 -0.02 0.02 -0.06 0.05 0.33 -0.25 0.04 0.04 4 5 6 A A A Frequencies -- 343.4184 347.8366 351.3010 Red. masses -- 1.8366 1.6315 4.4550 Frc consts -- 0.1276 0.1163 0.3239 IR Inten -- 2.3651 3.5136 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.07 0.00 0.08 0.04 -0.20 0.16 -0.04 2 6 -0.13 0.00 0.03 -0.01 0.00 -0.11 0.00 0.14 0.00 3 6 0.07 0.02 0.07 0.00 -0.08 0.04 0.20 0.16 0.04 4 6 0.07 -0.02 -0.07 0.00 0.08 -0.04 0.20 -0.16 -0.04 5 6 -0.13 0.00 -0.03 -0.01 0.00 0.11 0.00 -0.14 0.00 6 6 0.07 0.02 -0.07 0.00 -0.08 -0.04 -0.20 -0.16 0.04 7 1 -0.01 0.01 0.00 0.04 -0.05 0.29 -0.24 0.15 -0.04 8 1 -0.56 0.00 -0.05 -0.02 0.00 -0.11 -0.01 0.17 0.00 9 1 -0.56 0.00 0.05 -0.02 0.00 0.11 0.00 -0.17 0.00 10 1 0.26 0.05 -0.07 -0.03 -0.37 -0.07 -0.22 -0.17 0.04 11 1 -0.01 -0.01 0.00 0.04 0.05 -0.29 -0.24 -0.15 0.04 12 1 0.26 -0.05 0.07 -0.03 0.37 0.07 -0.21 0.17 -0.04 13 1 -0.01 -0.01 0.00 0.04 0.05 0.29 0.23 0.15 0.04 14 1 0.26 0.05 0.07 -0.03 -0.37 0.07 0.22 0.17 0.04 15 1 0.26 -0.05 -0.07 -0.03 0.37 -0.07 0.21 -0.17 -0.04 16 1 -0.01 0.01 0.00 0.04 -0.05 -0.29 0.24 -0.15 -0.04 7 8 9 A A A Frequencies -- 368.2432 402.7339 735.0390 Red. masses -- 1.8575 1.6314 1.5578 Frc consts -- 0.1484 0.1559 0.4959 IR Inten -- 0.0169 0.1755 0.0116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 -0.03 0.07 0.01 0.00 0.04 0.01 2 6 0.14 0.00 0.11 0.11 0.00 -0.07 0.15 0.00 0.00 3 6 0.00 0.05 -0.04 -0.03 -0.07 0.01 0.00 -0.04 0.01 4 6 0.01 0.05 -0.05 0.03 -0.07 0.01 0.00 -0.04 0.01 5 6 -0.14 0.00 0.11 -0.11 0.00 -0.07 -0.15 0.00 0.00 6 6 0.00 -0.05 -0.05 0.03 0.07 0.01 0.00 0.04 0.01 7 1 0.10 0.03 -0.14 0.05 -0.04 0.25 -0.40 0.02 -0.12 8 1 0.48 0.00 0.17 0.35 0.00 -0.03 -0.19 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.35 0.00 -0.03 0.19 0.00 -0.06 10 1 0.15 -0.21 -0.06 0.13 0.30 0.03 -0.20 -0.07 0.00 11 1 -0.10 0.03 -0.14 -0.05 -0.04 0.25 0.40 0.02 -0.12 12 1 -0.15 -0.21 -0.06 -0.13 0.31 0.03 0.20 -0.07 0.00 13 1 0.10 -0.03 -0.14 0.05 0.04 0.25 -0.40 -0.02 -0.12 14 1 -0.15 0.21 -0.06 -0.13 -0.30 0.03 0.20 0.07 0.00 15 1 0.15 0.21 -0.06 0.13 -0.31 0.03 -0.20 0.07 0.00 16 1 -0.10 -0.03 -0.14 -0.05 0.04 0.25 0.40 -0.02 -0.12 10 11 12 A A A Frequencies -- 754.4914 758.2413 836.0036 Red. masses -- 1.5537 1.1096 1.0832 Frc consts -- 0.5211 0.3759 0.4461 IR Inten -- 65.1003 1.7004 16.1377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 -0.01 0.02 -0.02 2 6 0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 -0.03 -0.03 0.01 0.02 -0.01 0.04 0.01 0.02 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 -0.01 0.02 0.02 5 6 0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 -0.03 -0.03 -0.01 0.02 -0.01 -0.04 0.01 0.02 -0.02 7 1 -0.41 -0.02 -0.05 0.28 -0.07 0.19 -0.39 -0.07 0.00 8 1 -0.34 0.00 -0.08 -0.01 0.06 0.00 0.00 -0.04 0.00 9 1 -0.34 0.00 0.08 -0.01 0.06 0.00 0.00 -0.04 0.00 10 1 0.10 0.00 -0.01 0.28 0.19 -0.02 0.30 0.07 -0.02 11 1 -0.40 0.02 0.04 -0.30 -0.07 0.20 0.38 -0.07 0.01 12 1 0.11 -0.01 0.01 -0.28 0.19 -0.02 -0.30 0.07 -0.02 13 1 -0.40 0.02 -0.04 -0.30 -0.07 -0.20 0.39 -0.07 0.00 14 1 0.10 0.00 0.01 0.28 0.19 0.02 0.30 0.07 0.02 15 1 0.11 -0.01 -0.01 -0.28 0.19 0.02 -0.30 0.07 0.02 16 1 -0.41 -0.02 0.05 0.28 -0.07 -0.19 -0.38 -0.07 -0.01 13 14 15 A A A Frequencies -- 848.5193 944.5938 978.1380 Red. masses -- 1.2237 1.0689 1.2625 Frc consts -- 0.5191 0.5619 0.7117 IR Inten -- 0.0003 0.0000 2.7954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.09 0.00 0.01 3 6 0.00 0.03 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.03 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 0.00 0.01 6 6 0.00 -0.03 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.09 -0.16 0.21 0.17 -0.17 0.36 0.01 0.07 8 1 0.00 -0.12 0.00 0.00 -0.22 0.00 -0.31 0.00 -0.06 9 1 0.00 0.12 0.00 0.00 0.22 0.00 0.31 0.00 -0.06 10 1 0.30 0.16 -0.05 -0.22 0.28 -0.01 -0.25 0.02 0.00 11 1 -0.30 -0.08 0.16 0.21 -0.17 0.17 -0.35 0.01 0.07 12 1 0.30 -0.16 0.05 -0.22 -0.28 0.01 0.25 0.02 0.00 13 1 0.30 0.09 0.16 -0.21 0.17 0.17 0.35 -0.01 0.07 14 1 -0.30 -0.16 -0.05 0.22 -0.28 -0.01 0.25 -0.02 0.00 15 1 -0.30 0.16 0.05 0.22 0.28 0.01 -0.25 -0.02 0.00 16 1 0.30 -0.08 -0.16 -0.21 -0.17 -0.17 -0.36 -0.01 0.07 16 17 18 A A A Frequencies -- 982.4940 1021.2000 1027.3166 Red. masses -- 1.0803 1.3118 1.2429 Frc consts -- 0.6144 0.8060 0.7728 IR Inten -- 0.6297 12.4750 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.05 -0.01 0.03 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.07 0.00 -0.03 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.05 0.01 0.03 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.05 -0.01 -0.03 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.07 0.00 0.03 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.05 0.01 -0.03 -0.07 0.01 0.00 7 1 0.14 0.16 -0.16 -0.39 -0.07 -0.03 0.34 0.06 0.03 8 1 0.00 -0.27 0.00 0.41 0.00 0.05 0.00 -0.02 0.00 9 1 0.00 -0.27 0.00 0.42 0.00 -0.05 0.00 0.02 0.00 10 1 0.27 -0.26 0.01 -0.03 0.02 -0.02 0.35 -0.02 0.00 11 1 -0.14 0.16 -0.16 -0.38 0.07 0.03 0.34 -0.06 -0.03 12 1 -0.27 -0.26 0.01 -0.03 -0.02 0.02 0.36 0.02 0.00 13 1 -0.14 0.16 0.16 -0.38 0.07 -0.03 -0.34 0.06 -0.03 14 1 0.27 -0.26 -0.01 -0.03 0.02 0.02 -0.35 0.02 0.00 15 1 -0.27 -0.26 -0.01 -0.03 -0.02 -0.02 -0.36 -0.02 0.00 16 1 0.14 0.16 0.16 -0.39 -0.07 0.03 -0.34 -0.06 0.03 19 20 21 A A A Frequencies -- 1030.9056 1031.6259 1090.0767 Red. masses -- 1.2031 1.3012 1.6050 Frc consts -- 0.7534 0.8159 1.1237 IR Inten -- 0.0991 46.5738 0.3257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.02 0.04 -0.06 -0.02 -0.01 -0.11 0.00 2 6 -0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.03 3 6 -0.01 -0.05 0.02 0.04 0.06 -0.02 -0.01 0.11 0.00 4 6 0.01 -0.05 0.02 0.04 -0.07 0.02 0.01 0.11 0.00 5 6 0.05 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 -0.03 6 6 0.01 0.05 0.02 0.04 0.07 0.02 0.01 -0.11 0.00 7 1 0.07 0.16 -0.14 -0.05 -0.16 0.12 -0.17 -0.26 0.19 8 1 0.41 0.00 0.06 -0.29 0.00 -0.06 0.27 0.00 0.01 9 1 -0.40 0.00 0.05 -0.31 0.00 0.06 -0.27 0.00 0.01 10 1 -0.33 -0.06 0.01 -0.40 -0.03 0.01 -0.25 0.08 0.02 11 1 -0.07 0.15 -0.13 -0.06 0.17 -0.13 0.17 -0.26 0.19 12 1 0.34 -0.06 0.01 -0.38 0.03 -0.01 0.25 0.08 0.02 13 1 0.07 -0.16 -0.14 -0.05 0.16 0.12 -0.17 0.26 0.19 14 1 0.35 0.06 0.01 -0.38 -0.03 -0.01 0.25 -0.08 0.02 15 1 -0.32 0.06 0.01 -0.39 0.03 0.01 -0.25 -0.08 0.02 16 1 -0.07 -0.15 -0.13 -0.06 -0.17 -0.13 0.17 0.26 0.19 22 23 24 A A A Frequencies -- 1092.0060 1319.4270 1321.4814 Red. masses -- 1.5976 2.1429 1.2363 Frc consts -- 1.1225 2.1980 1.2720 IR Inten -- 1.7518 0.1637 0.0598 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.02 0.03 0.04 -0.09 0.01 -0.03 0.05 2 6 -0.02 0.00 -0.01 -0.05 0.00 0.17 0.00 0.06 0.00 3 6 0.04 -0.11 0.02 0.03 -0.04 -0.08 0.00 -0.03 -0.05 4 6 0.04 0.11 -0.02 0.03 0.04 0.09 0.01 -0.03 -0.05 5 6 -0.02 0.00 0.01 -0.05 0.00 -0.17 0.00 0.06 0.00 6 6 0.04 -0.11 -0.02 0.03 -0.04 0.08 0.00 -0.03 0.05 7 1 0.01 0.24 -0.23 -0.11 0.02 -0.07 -0.04 -0.04 0.04 8 1 -0.12 0.00 -0.02 -0.06 -0.02 0.18 0.00 0.60 0.01 9 1 -0.12 0.00 0.02 -0.06 -0.03 -0.18 0.00 0.60 0.00 10 1 -0.32 0.13 0.01 0.03 -0.42 0.06 0.15 -0.21 0.05 11 1 0.01 -0.24 0.23 -0.11 -0.02 0.06 0.03 -0.04 0.05 12 1 -0.32 -0.13 -0.01 0.04 0.44 -0.07 -0.14 -0.19 0.04 13 1 0.01 -0.24 -0.23 -0.11 -0.02 -0.06 0.03 -0.04 -0.05 14 1 -0.32 0.13 -0.01 0.03 -0.42 -0.06 0.15 -0.21 -0.05 15 1 -0.32 -0.13 0.01 0.04 0.44 0.07 -0.14 -0.19 -0.04 16 1 0.01 0.25 0.23 -0.11 0.02 0.07 -0.04 -0.04 -0.04 25 26 27 A A A Frequencies -- 1326.3295 1332.1412 1469.0499 Red. masses -- 2.0667 1.1855 1.2469 Frc consts -- 2.1421 1.2395 1.5855 IR Inten -- 0.6710 0.0001 6.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.09 -0.01 -0.03 0.05 0.01 0.00 -0.02 2 6 -0.04 0.00 0.17 0.00 0.03 0.00 0.00 0.10 0.00 3 6 0.02 -0.03 -0.09 0.01 -0.03 -0.05 -0.01 0.00 0.02 4 6 -0.02 -0.03 -0.09 0.01 0.03 0.05 0.01 0.00 0.02 5 6 0.04 0.00 0.17 0.00 -0.03 0.00 0.00 0.10 0.00 6 6 -0.02 0.03 -0.09 -0.01 0.03 -0.05 -0.01 0.00 -0.02 7 1 -0.08 0.00 -0.03 0.02 -0.02 0.04 -0.05 -0.21 0.30 8 1 -0.05 -0.01 0.18 0.00 0.64 0.00 0.00 -0.30 0.00 9 1 0.04 0.01 0.18 0.00 -0.64 0.00 0.00 -0.30 0.00 10 1 -0.15 0.42 -0.06 -0.03 0.18 -0.05 -0.02 -0.26 -0.03 11 1 0.08 0.00 -0.02 0.02 0.02 -0.04 0.05 -0.20 0.30 12 1 0.15 0.42 -0.06 -0.03 -0.18 0.05 0.02 -0.26 -0.03 13 1 -0.08 0.00 -0.02 -0.02 -0.02 -0.04 0.05 -0.21 -0.30 14 1 0.15 -0.42 -0.06 0.03 -0.18 -0.05 -0.02 -0.26 0.03 15 1 -0.15 -0.42 -0.06 0.03 0.18 0.05 0.02 -0.25 0.03 16 1 0.08 0.00 -0.02 -0.02 0.02 0.04 -0.05 -0.20 -0.30 28 29 30 A A A Frequencies -- 1472.9010 1546.7730 1561.3054 Red. masses -- 1.1453 1.4182 1.3407 Frc consts -- 1.4640 1.9992 1.9255 IR Inten -- 0.0000 0.0191 7.5446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.01 -0.08 0.05 -0.01 -0.07 0.04 2 6 0.00 0.07 0.00 0.03 0.00 -0.04 0.02 0.00 -0.04 3 6 0.00 0.02 0.02 -0.01 0.07 0.05 -0.01 0.07 0.04 4 6 0.00 -0.02 -0.02 -0.01 -0.08 -0.05 0.01 0.07 0.04 5 6 0.00 -0.07 0.00 0.03 0.00 0.04 -0.02 0.00 -0.04 6 6 0.00 -0.02 0.02 -0.01 0.07 -0.05 0.01 -0.07 0.04 7 1 -0.02 -0.19 0.32 0.03 0.15 -0.34 0.01 0.15 -0.34 8 1 0.00 -0.19 0.00 0.01 0.00 -0.06 0.01 0.00 -0.05 9 1 0.00 0.19 0.00 0.01 0.00 0.06 -0.01 0.00 -0.05 10 1 0.04 0.30 0.03 -0.04 -0.30 -0.07 0.07 0.31 0.07 11 1 -0.02 0.19 -0.32 0.03 -0.15 0.34 -0.01 0.15 -0.34 12 1 0.05 -0.30 -0.03 -0.04 0.30 0.07 -0.07 0.31 0.07 13 1 0.02 -0.19 -0.32 0.03 -0.15 -0.34 0.01 -0.15 -0.34 14 1 -0.04 -0.30 0.03 -0.04 -0.30 0.07 -0.07 -0.31 0.07 15 1 -0.05 0.30 -0.03 -0.04 0.30 -0.07 0.07 -0.31 0.07 16 1 0.02 0.19 0.32 0.03 0.15 0.34 -0.01 -0.15 -0.34 31 32 33 A A A Frequencies -- 1604.9699 1686.1373 3260.1764 Red. masses -- 2.5624 4.9700 1.0591 Frc consts -- 3.8889 8.3251 6.6324 IR Inten -- 0.0115 0.0000 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.04 0.03 0.17 -0.06 0.00 -0.03 0.02 2 6 0.00 0.20 0.00 0.00 -0.34 0.00 0.00 0.01 0.00 3 6 -0.02 -0.12 -0.04 -0.03 0.17 0.06 0.00 -0.03 -0.02 4 6 0.02 -0.12 -0.04 -0.03 -0.17 -0.06 0.00 0.03 0.02 5 6 0.00 0.20 0.00 0.00 0.34 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.12 0.04 0.03 -0.17 0.06 0.00 0.03 -0.02 7 1 -0.08 0.01 -0.23 0.01 0.06 0.16 -0.05 0.26 0.16 8 1 0.00 -0.29 0.00 0.00 0.34 0.00 0.00 0.00 0.00 9 1 0.00 -0.29 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 10 1 0.11 0.31 0.07 0.02 0.25 0.11 0.00 -0.02 0.39 11 1 0.08 0.01 -0.23 0.01 -0.06 -0.16 -0.06 -0.26 -0.16 12 1 -0.12 0.31 0.07 0.02 -0.25 -0.11 0.00 0.02 -0.39 13 1 0.08 0.01 0.23 -0.01 0.06 -0.16 0.05 0.26 -0.16 14 1 0.11 0.31 -0.07 -0.02 -0.25 0.11 0.00 0.02 0.39 15 1 -0.12 0.31 -0.07 -0.02 0.25 -0.11 0.00 -0.02 -0.39 16 1 -0.08 0.01 0.23 -0.01 -0.06 0.16 0.05 -0.26 0.16 34 35 36 A A A Frequencies -- 3261.1873 3270.7443 3270.9484 Red. masses -- 1.0579 1.0663 1.0565 Frc consts -- 6.6293 6.7205 6.6597 IR Inten -- 3.4582 36.7337 32.8595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.02 -0.01 0.01 -0.03 0.02 2 6 0.00 0.00 0.02 0.01 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 4 6 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.01 -0.03 -0.02 5 6 0.00 0.00 -0.02 -0.01 0.00 -0.04 0.00 0.00 0.00 6 6 0.00 0.03 -0.02 0.00 0.02 -0.01 -0.01 -0.03 0.02 7 1 -0.06 0.27 0.16 0.05 -0.25 -0.15 -0.06 0.28 0.17 8 1 0.04 0.00 -0.24 -0.08 0.00 0.48 0.00 0.00 0.00 9 1 0.04 0.00 0.24 0.08 0.00 0.47 0.00 0.00 0.01 10 1 0.00 -0.02 0.34 0.00 -0.01 0.23 0.00 0.02 -0.37 11 1 -0.06 -0.27 -0.16 -0.05 -0.25 -0.15 0.06 0.28 0.17 12 1 0.00 0.02 -0.34 0.00 -0.01 0.22 0.00 0.02 -0.37 13 1 -0.06 -0.27 0.16 0.05 0.24 -0.14 0.06 0.28 -0.17 14 1 0.00 -0.02 -0.34 0.00 0.01 0.22 0.00 0.02 0.37 15 1 0.00 0.02 0.34 0.00 0.01 0.22 0.00 0.02 0.37 16 1 -0.06 0.27 -0.16 -0.05 0.24 -0.14 -0.06 0.28 -0.17 37 38 39 A A A Frequencies -- 3273.1493 3280.2071 3350.3819 Red. masses -- 1.0886 1.0796 1.1148 Frc consts -- 6.8715 6.8439 7.3730 IR Inten -- 15.9865 1.6098 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.02 0.02 -0.01 0.03 0.04 2 6 0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.02 0.02 0.01 0.03 -0.04 4 6 0.00 -0.01 -0.02 0.00 0.02 0.02 0.01 -0.03 0.04 5 6 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 0.00 0.00 6 6 0.00 0.01 -0.02 0.00 -0.02 0.02 -0.01 -0.03 -0.04 7 1 -0.01 0.04 0.02 -0.03 0.16 0.10 0.07 -0.33 -0.19 8 1 -0.11 0.00 0.63 -0.08 0.00 0.48 0.00 0.00 0.00 9 1 -0.11 0.00 -0.64 0.08 0.00 0.48 0.00 0.00 0.00 10 1 0.00 -0.01 0.19 0.00 0.02 -0.30 0.00 -0.03 0.31 11 1 0.00 -0.03 -0.02 0.03 0.16 0.10 0.07 0.34 0.19 12 1 0.00 0.01 -0.20 0.00 0.02 -0.30 0.00 0.03 -0.31 13 1 -0.01 -0.03 0.02 -0.03 -0.16 0.10 -0.07 -0.33 0.18 14 1 0.00 -0.01 -0.19 0.00 -0.02 -0.30 0.00 0.03 0.31 15 1 0.00 0.01 0.20 0.00 -0.02 -0.30 0.00 -0.03 -0.31 16 1 -0.01 0.04 -0.02 0.03 -0.16 0.10 -0.07 0.33 -0.19 40 41 42 A A A Frequencies -- 3353.3009 3363.8372 3369.7689 Red. masses -- 1.1143 1.1134 1.1133 Frc consts -- 7.3824 7.4229 7.4485 IR Inten -- 1.6473 16.7731 54.1078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.32 0.18 0.07 -0.31 -0.17 8 1 0.02 0.00 -0.14 0.00 0.00 0.00 0.02 0.00 -0.12 9 1 0.02 0.00 0.14 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 -0.03 0.30 0.00 -0.03 0.33 0.00 0.03 -0.33 11 1 0.07 0.33 0.18 0.07 0.32 0.18 -0.07 -0.31 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.33 0.00 0.03 -0.33 13 1 0.07 0.33 -0.18 0.07 0.32 -0.18 0.07 0.31 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.33 0.00 -0.03 -0.33 15 1 0.00 0.03 0.30 0.00 -0.03 -0.33 0.00 -0.03 -0.33 16 1 0.07 -0.33 0.18 -0.07 0.32 -0.18 -0.07 0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 397.96427 480.14602 758.22698 X 1.00000 -0.00033 0.00002 Y 0.00033 1.00000 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53493 3.75873 2.38021 2 imaginary frequencies ignored. Zero-point vibrational energy 376413.7 (Joules/Mol) 89.96504 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 421.65 494.10 500.46 505.44 529.82 (Kelvin) 579.44 1057.56 1085.54 1090.94 1202.82 1220.83 1359.06 1407.32 1413.59 1469.28 1478.08 1483.24 1484.28 1568.38 1571.15 1898.36 1901.31 1908.29 1916.65 2113.63 2119.17 2225.46 2246.37 2309.19 2425.97 4690.66 4692.12 4705.87 4706.16 4709.33 4719.48 4820.45 4824.65 4839.81 4848.34 Zero-point correction= 0.143368 (Hartree/Particle) Thermal correction to Energy= 0.149162 Thermal correction to Enthalpy= 0.150106 Thermal correction to Gibbs Free Energy= 0.114622 Sum of electronic and zero-point Energies= -234.346091 Sum of electronic and thermal Energies= -234.340298 Sum of electronic and thermal Enthalpies= -234.339354 Sum of electronic and thermal Free Energies= -234.374838 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.600 22.906 74.682 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 91.823 16.944 9.079 Vibration 1 0.688 1.687 1.456 Vibration 2 0.722 1.589 1.196 Vibration 3 0.725 1.580 1.176 Vibration 4 0.728 1.573 1.160 Vibration 5 0.741 1.538 1.087 Vibration 6 0.768 1.464 0.953 Q Log10(Q) Ln(Q) Total Bot 0.189530D-52 -52.722322 -121.397632 Total V=0 0.166892D+14 13.222435 30.445781 Vib (Bot) 0.475912D-65 -65.322474 -150.410554 Vib (Bot) 1 0.651441D+00 -0.186125 -0.428568 Vib (Bot) 2 0.539524D+00 -0.267989 -0.617068 Vib (Bot) 3 0.531163D+00 -0.274772 -0.632686 Vib (Bot) 4 0.524745D+00 -0.280051 -0.644842 Vib (Bot) 5 0.494991D+00 -0.305403 -0.703216 Vib (Bot) 6 0.441679D+00 -0.354893 -0.817172 Vib (V=0) 0.419066D+01 0.622283 1.432858 Vib (V=0) 1 0.132120D+01 0.120970 0.278543 Vib (V=0) 2 0.123559D+01 0.091873 0.211545 Vib (V=0) 3 0.122948D+01 0.089720 0.206588 Vib (V=0) 4 0.122482D+01 0.088071 0.202790 Vib (V=0) 5 0.120357D+01 0.080473 0.185295 Vib (V=0) 6 0.116714D+01 0.067124 0.154559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136256D+06 5.134355 11.822289 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250093 -0.006128826 0.000330012 2 6 0.008520545 0.000004665 -0.001838936 3 6 -0.000267732 0.006123762 0.000339535 4 6 0.000253985 0.006132157 0.000337318 5 6 -0.008511145 0.000009408 -0.001834494 6 6 0.000251612 -0.006139770 0.000367074 7 1 0.002207891 -0.008121916 -0.003602759 8 1 0.001802543 0.000008282 -0.009823443 9 1 -0.001796435 -0.000007379 -0.009827501 10 1 -0.000293784 -0.001333998 0.009086719 11 1 -0.002195785 -0.008126313 -0.003597912 12 1 0.000297679 -0.001339491 0.009087776 13 1 0.002201190 0.008125333 -0.003596934 14 1 0.000297450 0.001335308 0.009087367 15 1 -0.000301950 0.001334428 0.009084689 16 1 -0.002215968 0.008124348 -0.003598510 ------------------------------------------------------------------- Cartesian Forces: Max 0.009827501 RMS 0.004948681 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 --- -0.13560 -0.00118 0.00737 0.00834 0.00983 Eigenvalues --- 0.01024 0.01792 0.01949 0.02628 0.02905 Eigenvalues --- 0.03191 0.03485 0.03510 0.04614 0.05029 Eigenvalues --- 0.06687 0.06771 0.07908 0.07997 0.08574 Eigenvalues --- 0.09033 0.13173 0.14642 0.16237 0.16806 Eigenvalues --- 0.17026 0.21538 0.21830 0.29993 0.31923 Eigenvalues --- 0.45187 0.52062 0.66476 0.68465 0.85762 Eigenvalues --- 0.97891 0.99257 1.00210 1.17675 1.20440 Eigenvalues --- 1.21506 1.36730 Eigenvalue 1 is -1.36D-01 should be greater than 0.000000 Eigenvector: X3 X1 X4 X6 Y2 1 0.48997 -0.48993 -0.48991 0.48989 0.06087 Y5 X15 X12 X10 X14 1 0.06080 0.05876 0.05856 -0.05836 -0.05819 Eigenvalue 2 is -1.18D-03 should be greater than 0.000000 Eigenvector: Z11 Z13 Z16 Z7 Y10 1 0.32818 0.32815 -0.32794 -0.32791 0.22557 Y14 Y15 Y12 Y8 Y9 1 -0.22555 0.22516 -0.22514 0.18958 -0.18955 Quadratic step=3.824D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.235D-03. Angle between NR and scaled steps= 8.62 degrees. Angle between quadratic step and forces= 54.19 degrees. Linear search not attempted -- first point. TrRot= -0.000009 0.000004 -0.000122 -0.000001 0.000010 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.02383 -0.00025 0.00000 0.07735 0.07734 2.10117 Y1 -2.27865 -0.00613 0.00000 -0.03107 -0.03107 -2.30972 Z1 0.33564 0.00033 0.00000 0.00132 0.00118 0.33682 X2 2.62611 0.00852 0.00000 0.05808 0.05806 2.68416 Y2 0.00223 0.00000 0.00000 -0.00007 -0.00007 0.00216 Z2 -0.78246 -0.00184 0.00000 -0.00307 -0.00322 -0.78568 X3 2.02032 -0.00027 0.00000 0.07728 0.07728 2.09760 Y3 2.28078 0.00612 0.00000 0.03129 0.03129 2.31206 Z3 0.33840 0.00034 0.00000 0.00079 0.00064 0.33904 X4 -2.02357 0.00025 0.00000 -0.07742 -0.07741 -2.10099 Y4 2.27866 0.00613 0.00000 0.03108 0.03109 2.30975 Z4 0.33576 0.00034 0.00000 0.00154 0.00144 0.33719 X5 -2.62652 -0.00851 0.00000 -0.05789 -0.05791 -2.68443 Y5 -0.00225 0.00001 0.00000 0.00007 0.00008 -0.00217 Z5 -0.78201 -0.00183 0.00000 -0.00300 -0.00310 -0.78510 X6 -2.02015 0.00025 0.00000 -0.07749 -0.07751 -2.09765 Y6 -2.28079 -0.00614 0.00000 -0.03126 -0.03125 -2.31204 Z6 0.33849 0.00037 0.00000 0.00109 0.00099 0.33947 X7 2.41391 0.00221 0.00000 0.07352 0.07349 2.48741 Y7 -4.01145 -0.00812 0.00000 -0.05077 -0.05077 -4.06222 Z7 -0.64614 -0.00360 0.00000 -0.00965 -0.00979 -0.65593 X8 2.96079 0.00180 0.00000 0.07348 0.07345 3.03423 Y8 0.00372 0.00001 0.00000 -0.00026 -0.00027 0.00345 Z8 -2.78880 -0.00982 0.00000 -0.02609 -0.02624 -2.81505 X9 -2.96264 -0.00180 0.00000 -0.07245 -0.07249 -3.03513 Y9 -0.00372 -0.00001 0.00000 0.00023 0.00025 -0.00347 Z9 -2.78810 -0.00983 0.00000 -0.02616 -0.02625 -2.81435 X10 -2.06812 -0.00029 0.00000 -0.02486 -0.02485 -2.09297 Y10 -2.42008 -0.00133 0.00000 -0.04088 -0.04087 -2.46095 Z10 2.36317 0.00909 0.00000 0.02387 0.02377 2.38694 X11 -2.40941 -0.00220 0.00000 -0.07310 -0.07312 -2.48253 Y11 -4.01567 -0.00813 0.00000 -0.05061 -0.05060 -4.06627 Z11 -0.63993 -0.00360 0.00000 -0.01072 -0.01081 -0.65074 X12 2.07483 0.00030 0.00000 0.02392 0.02392 2.09875 Y12 -2.42118 -0.00134 0.00000 -0.04000 -0.04000 -2.46118 Z12 2.36001 0.00909 0.00000 0.02424 0.02410 2.38411 X13 2.40905 0.00220 0.00000 0.07327 0.07327 2.48232 Y13 4.01571 0.00813 0.00000 0.05058 0.05057 4.06628 Z13 -0.64013 -0.00360 0.00000 -0.01098 -0.01113 -0.65125 X14 2.06904 0.00030 0.00000 0.02454 0.02457 2.09360 Y14 2.41993 0.00134 0.00000 0.04102 0.04102 2.46095 Z14 2.36307 0.00909 0.00000 0.02360 0.02345 2.38652 X15 -2.07384 -0.00030 0.00000 -0.02430 -0.02428 -2.09812 Y15 2.42153 0.00133 0.00000 0.03974 0.03975 2.46128 Z15 2.36012 0.00908 0.00000 0.02444 0.02435 2.38446 X16 -2.41371 -0.00222 0.00000 -0.07381 -0.07381 -2.48752 Y16 4.01137 0.00812 0.00000 0.05084 0.05085 4.06222 Z16 -0.64616 -0.00360 0.00000 -0.00926 -0.00936 -0.65552 Item Value Threshold Converged? Maximum Force 0.009828 0.000450 NO RMS Force 0.004949 0.000300 NO Maximum Displacement 0.077507 0.001800 NO RMS Displacement 0.043324 0.001200 NO Predicted change in Energy=-3.246732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RB3LYP|6-31G|C6H10|BYL109|09-Nov-2011|0||# freq rb3lyp/6-31g geom=connectivity||Freq boat ts b3lyp||0,1|C,1.07096604, -1.20580944,0.17761272|C,1.38967508,0.00118176,-0.41405909|C,1.0691073 6,1.20693594,0.17907138|C,-1.07082735,1.2058133,0.17767403|C,-1.389896 83,-0.00119122,-0.41381963|C,-1.06901519,-1.20694312,0.17911989|H,1.27 738689,-2.12276901,-0.34192218|H,1.56678145,0.00196886,-1.4757701|H,-1 .56776127,-0.00196951,-1.47539917|H,-1.09440445,-1.28065307,1.25053784 |H,-1.27500481,-2.12500024,-0.33863406|H,1.09795055,-1.28123278,1.2488 6219|H,1.2748164,2.12502039,-0.3387404|H,1.09488765,1.28056925,1.25048 362|H,-1.09742817,1.28141854,1.24892096|H,-1.27727885,2.12272427,-0.34 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This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 16:41:17 2011.