Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\Frequency\anti2_DFT_freq.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/6-31g(d) 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=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.56047 -0.21198 -0.48964 C -0.56068 0.21299 0.48974 H 0.67338 -1.30401 -0.4692 H 0.24416 0.05286 -1.5092 H -0.24409 -0.05089 1.50943 H -0.67432 1.30492 0.46832 C -1.87948 -0.44097 0.18046 C -2.99966 0.20254 -0.15049 H -1.89015 -1.53184 0.22671 H -3.92292 -0.32759 -0.3692 H -3.03767 1.28876 -0.21064 C 1.87977 0.44087 -0.18017 C 2.99961 -0.20349 0.15026 H 1.89119 1.53176 -0.22601 H 3.92326 0.32601 0.36882 H 3.03699 -1.28976 0.20998 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 0.560467 -0.211975 -0.489641 2 6 0 -0.560677 0.212994 0.489737 3 1 0 0.673377 -1.304009 -0.469198 4 1 0 0.244156 0.052858 -1.509199 5 1 0 -0.244092 -0.050889 1.509428 6 1 0 -0.674315 1.304924 0.468321 7 6 0 -1.879482 -0.440972 0.180464 8 6 0 -2.999658 0.202541 -0.150491 9 1 0 -1.890149 -1.531842 0.226709 10 1 0 -3.922915 -0.327590 -0.369197 11 1 0 -3.037670 1.288760 -0.210642 12 6 0 1.879769 0.440867 -0.180171 13 6 0 2.999610 -0.203492 0.150265 14 1 0 1.891188 1.531756 -0.226008 15 1 0 3.923263 0.326012 0.368823 16 1 0 3.036988 -1.289756 0.209980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548142 0.000000 3 H 1.098046 2.178014 0.000000 4 H 1.099859 2.160820 1.762646 0.000000 5 H 2.160911 1.099832 2.515356 3.059617 0.000000 6 H 2.177926 1.098036 3.082490 2.514327 1.762732 7 C 2.540636 1.504184 2.771999 2.758381 2.143084 8 C 3.600186 2.521632 3.982770 3.520060 3.226872 9 H 2.874148 2.209329 2.666057 3.174887 2.558924 10 H 4.486489 3.512071 4.699925 4.336914 4.139992 11 H 3.908533 2.789856 4.534442 3.739530 3.543639 12 C 1.504171 2.540960 2.140913 2.142918 2.758142 13 C 2.521700 3.600603 2.646929 3.226773 3.520257 14 H 2.209281 2.874555 3.095767 2.558600 3.174260 15 H 3.512092 4.486994 3.731087 4.139736 4.337036 16 H 2.790024 3.908927 2.459297 3.543741 3.740165 6 7 8 9 10 6 H 0.000000 7 C 2.140897 0.000000 8 C 2.646771 1.333580 0.000000 9 H 3.095782 1.091902 2.093174 0.000000 10 H 3.730943 2.119104 1.086865 2.436691 0.000000 11 H 2.459003 2.118098 1.088547 3.076341 1.849699 12 C 2.773172 3.878100 4.885334 4.274273 5.856398 13 C 3.984245 4.884961 6.020509 5.067554 6.943097 14 H 2.667462 4.274907 5.068816 4.887648 6.105856 15 H 4.701691 5.856244 6.943470 6.104718 7.907868 16 H 4.535733 4.989286 6.228803 4.933109 7.049926 11 12 13 14 15 11 H 0.000000 12 C 4.990095 0.000000 13 C 6.229431 1.333578 0.000000 14 H 4.934868 1.091912 2.093147 0.000000 15 H 7.051046 2.119069 1.086866 2.436590 0.000000 16 H 6.612649 2.118119 1.088546 3.076341 1.849708 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 -0.560467 0.211975 -0.489641 2 6 0 0.560677 -0.212994 0.489737 3 1 0 -0.673377 1.304009 -0.469198 4 1 0 -0.244156 -0.052858 -1.509199 5 1 0 0.244092 0.050889 1.509428 6 1 0 0.674315 -1.304924 0.468321 7 6 0 1.879482 0.440972 0.180464 8 6 0 2.999658 -0.202541 -0.150491 9 1 0 1.890149 1.531842 0.226709 10 1 0 3.922915 0.327590 -0.369197 11 1 0 3.037670 -1.288760 -0.210642 12 6 0 -1.879769 -0.440867 -0.180171 13 6 0 -2.999610 0.203492 0.150265 14 1 0 -1.891188 -1.531756 -0.226008 15 1 0 -3.923263 -0.326012 0.368823 16 1 0 -3.036988 1.289756 0.209980 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2846325 1.3344335 1.3139728 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4733021276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710253 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.32D-08 4.22D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.89D-11 6.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 259 with 51 vectors. Isotropic polarizability for W= 0.000000 63.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (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 -- -10.18738 -10.18724 -10.18701 -10.18696 -10.17619 Alpha occ. eigenvalues -- -10.17619 -0.80861 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55580 -0.54728 -0.47482 -0.45813 -0.43913 Alpha occ. eigenvalues -- -0.40102 -0.39951 -0.38017 -0.35061 -0.33825 Alpha occ. eigenvalues -- -0.32904 -0.25909 -0.24664 Alpha virt. eigenvalues -- 0.01995 0.02734 0.10998 0.11369 0.12807 Alpha virt. eigenvalues -- 0.14701 0.15081 0.15792 0.18783 0.18825 Alpha virt. eigenvalues -- 0.19139 0.20590 0.24363 0.29689 0.31241 Alpha virt. eigenvalues -- 0.37518 0.37739 0.48792 0.51655 0.53038 Alpha virt. eigenvalues -- 0.53184 0.54842 0.58048 0.60564 0.60759 Alpha virt. eigenvalues -- 0.65080 0.66977 0.67847 0.68778 0.70389 Alpha virt. eigenvalues -- 0.74648 0.76282 0.79364 0.83493 0.84894 Alpha virt. eigenvalues -- 0.86693 0.87549 0.90036 0.90122 0.93148 Alpha virt. eigenvalues -- 0.93331 0.95924 0.96565 0.99379 1.10441 Alpha virt. eigenvalues -- 1.17488 1.18912 1.30461 1.30958 1.33661 Alpha virt. eigenvalues -- 1.37833 1.47363 1.48764 1.60927 1.62165 Alpha virt. eigenvalues -- 1.67704 1.71132 1.75432 1.85554 1.90196 Alpha virt. eigenvalues -- 1.91163 1.94116 1.98918 1.99916 2.01709 Alpha virt. eigenvalues -- 2.08903 2.13617 2.20145 2.23346 2.25394 Alpha virt. eigenvalues -- 2.34871 2.35729 2.41829 2.46341 2.51953 Alpha virt. eigenvalues -- 2.59869 2.61703 2.78467 2.78800 2.85116 Alpha virt. eigenvalues -- 2.93621 4.10555 4.12825 4.18606 4.32140 Alpha virt. eigenvalues -- 4.39379 4.51476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054618 0.351858 0.367801 0.363094 -0.044012 -0.038429 2 C 0.351858 5.054554 -0.038463 -0.043994 0.363109 0.367779 3 H 0.367801 -0.038463 0.597731 -0.035503 -0.004578 0.005349 4 H 0.363094 -0.043994 -0.035503 0.596306 0.006297 -0.004599 5 H -0.044012 0.363109 -0.004578 0.006297 0.596260 -0.035498 6 H -0.038429 0.367779 0.005349 -0.004599 -0.035498 0.597731 7 C -0.041017 0.388372 -0.002065 0.000503 -0.032374 -0.037955 8 C -0.001583 -0.032332 0.000083 0.001645 0.000804 -0.006774 9 H -0.002109 -0.056894 0.004044 -0.000168 -0.001948 0.005399 10 H -0.000103 0.004901 0.000005 -0.000050 -0.000207 0.000054 11 H 0.000191 -0.012413 0.000020 0.000065 0.000154 0.007097 12 C 0.388336 -0.041001 -0.037963 -0.032384 0.000504 -0.002057 13 C -0.032325 -0.001584 -0.006771 0.000804 0.001646 0.000082 14 H -0.056894 -0.002101 0.005400 -0.001953 -0.000168 0.004032 15 H 0.004901 -0.000102 0.000054 -0.000207 -0.000050 0.000005 16 H -0.012409 0.000191 0.007095 0.000154 0.000065 0.000019 7 8 9 10 11 12 1 C -0.041017 -0.001583 -0.002109 -0.000103 0.000191 0.388336 2 C 0.388372 -0.032332 -0.056894 0.004901 -0.012413 -0.041001 3 H -0.002065 0.000083 0.004044 0.000005 0.000020 -0.037963 4 H 0.000503 0.001645 -0.000168 -0.000050 0.000065 -0.032384 5 H -0.032374 0.000804 -0.001948 -0.000207 0.000154 0.000504 6 H -0.037955 -0.006774 0.005399 0.000054 0.007097 -0.002057 7 C 4.770385 0.684937 0.367102 -0.024698 -0.035273 0.003956 8 C 0.684937 5.007121 -0.047497 0.365380 0.368706 -0.000045 9 H 0.367102 -0.047497 0.610137 -0.008197 0.006120 0.000030 10 H -0.024698 0.365380 -0.008197 0.568403 -0.043763 0.000002 11 H -0.035273 0.368706 0.006120 -0.043763 0.574901 -0.000008 12 C 0.003956 -0.000045 0.000030 0.000002 -0.000008 4.770397 13 C -0.000046 -0.000001 0.000000 0.000000 0.000000 0.684953 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367097 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024696 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035274 13 14 15 16 1 C -0.032325 -0.056894 0.004901 -0.012409 2 C -0.001584 -0.002101 -0.000102 0.000191 3 H -0.006771 0.005400 0.000054 0.007095 4 H 0.000804 -0.001953 -0.000207 0.000154 5 H 0.001646 -0.000168 -0.000050 0.000065 6 H 0.000082 0.004032 0.000005 0.000019 7 C -0.000046 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684953 0.367097 -0.024696 -0.035274 13 C 5.007100 -0.047499 0.365381 0.368704 14 H -0.047499 0.610170 -0.008200 0.006121 15 H 0.365381 -0.008200 0.568405 -0.043763 16 H 0.368704 0.006121 -0.043763 0.574903 Mulliken charges: 1 1 C -0.301917 2 C -0.301880 3 H 0.137760 4 H 0.149991 5 H 0.149997 6 H 0.137763 7 C -0.041852 8 C -0.340447 9 H 0.123974 10 H 0.138273 11 H 0.134202 12 C -0.041848 13 C -0.340445 14 H 0.123959 15 H 0.138271 16 H 0.134200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014166 2 C -0.014120 7 C 0.082122 8 C -0.067973 12 C 0.082111 13 C -0.067974 APT charges: 1 1 C 0.103863 2 C 0.103857 3 H -0.041216 4 H -0.043870 5 H -0.043823 6 H -0.041223 7 C 0.069853 8 C -0.106816 9 H -0.013619 10 H 0.013873 11 H 0.017922 12 C 0.069895 13 C -0.106833 14 H -0.013652 15 H 0.013863 16 H 0.017927 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018777 2 C 0.018811 7 C 0.056234 8 C -0.075022 12 C 0.056243 13 C -0.075043 Electronic spatial extent (au): = 926.4732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= -0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3768 YY= -35.8040 ZZ= -40.5355 XY= 0.1581 XZ= -1.1363 YZ= 0.4406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1380 YY= 2.4348 ZZ= -2.2968 XY= 0.1581 XZ= -1.1363 YZ= 0.4406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0034 YYY= 0.0014 ZZZ= 0.0009 XYY= 0.0008 XXY= 0.0003 XXZ= -0.0046 XZZ= 0.0011 YZZ= -0.0015 YYZ= -0.0010 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.6846 YYYY= -100.4636 ZZZZ= -83.7054 XXXY= 8.3269 XXXZ= -27.2190 YYYX= -1.1970 YYYZ= 0.9614 ZZZX= 0.3510 ZZZY= 0.8978 XXYY= -187.1606 XXZZ= -215.9783 YYZZ= -33.4042 XXYZ= 0.2225 YYXZ= -0.4385 ZZXY= 0.0970 N-N= 2.114733021276D+02 E-N=-9.649121849723D+02 KE= 2.322218884492D+02 Exact polarizability: 93.208 -7.734 58.617 -10.099 2.611 38.074 Approx polarizability: 117.335 -18.322 87.028 -17.269 6.657 54.749 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 --- -7.9379 0.0009 0.0011 0.0011 6.1713 17.9084 Low frequencies --- 74.6719 81.4164 121.8893 Diagonal vibrational polarizability: 1.5812798 0.9446550 3.7894586 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 -- 74.6719 81.4163 121.8862 Red. masses -- 2.7426 2.6565 2.4744 Frc consts -- 0.0090 0.0104 0.0217 IR Inten -- 0.0204 0.1168 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.13 -0.01 0.18 0.06 -0.06 0.08 0.11 2 6 0.04 -0.01 0.13 -0.01 0.18 0.06 0.06 -0.08 -0.11 3 1 0.04 -0.01 0.11 -0.11 0.17 0.16 -0.06 0.08 0.29 4 1 0.05 -0.02 0.14 0.05 0.30 0.05 -0.19 0.25 0.02 5 1 0.05 -0.02 0.14 0.05 0.30 0.05 0.19 -0.25 -0.02 6 1 0.04 -0.01 0.11 -0.11 0.17 0.16 0.06 -0.08 -0.29 7 6 0.02 0.00 0.10 0.05 0.00 -0.05 0.03 -0.03 -0.13 8 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.01 0.13 0.01 0.10 9 1 0.07 -0.01 0.31 0.19 0.01 -0.18 -0.06 -0.02 -0.28 10 1 -0.07 0.02 -0.26 0.02 -0.32 -0.11 0.11 0.06 0.13 11 1 -0.11 0.03 -0.44 -0.18 -0.19 0.11 0.23 0.01 0.27 12 6 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.03 0.13 13 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.01 -0.13 -0.01 -0.10 14 1 0.07 -0.01 0.31 0.19 0.01 -0.18 0.06 0.02 0.29 15 1 -0.07 0.02 -0.26 0.02 -0.32 -0.11 -0.11 -0.06 -0.13 16 1 -0.11 0.03 -0.44 -0.18 -0.19 0.11 -0.23 -0.01 -0.27 4 5 6 A A A Frequencies -- 220.8403 348.9326 394.6484 Red. masses -- 1.7643 2.4962 1.9828 Frc consts -- 0.0507 0.1791 0.1819 IR Inten -- 0.1551 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.13 -0.07 -0.09 0.00 -0.06 -0.04 0.07 2 6 0.02 -0.04 0.13 0.07 0.09 0.00 0.06 0.04 -0.07 3 1 0.03 -0.04 0.20 -0.06 -0.08 -0.16 -0.23 -0.06 0.23 4 1 0.10 0.04 0.13 -0.11 -0.22 0.02 -0.09 0.17 0.01 5 1 0.10 0.04 0.13 0.11 0.22 -0.02 0.09 -0.17 -0.01 6 1 0.03 -0.04 0.20 0.06 0.08 0.16 0.23 0.06 -0.23 7 6 -0.04 -0.01 -0.10 0.17 0.01 0.04 0.02 0.15 -0.01 8 6 0.01 0.05 -0.03 0.16 0.00 -0.02 -0.08 -0.05 0.03 9 1 -0.17 0.00 -0.41 0.30 0.00 0.29 0.12 0.14 0.10 10 1 -0.08 0.12 -0.26 0.21 -0.01 0.18 0.08 -0.30 0.12 11 1 0.17 0.03 0.27 0.11 0.01 -0.28 -0.38 -0.06 -0.01 12 6 -0.04 -0.01 -0.10 -0.17 -0.01 -0.04 -0.02 -0.15 0.01 13 6 0.01 0.05 -0.03 -0.16 0.00 0.02 0.08 0.05 -0.03 14 1 -0.17 0.00 -0.41 -0.30 0.00 -0.29 -0.12 -0.14 -0.10 15 1 -0.08 0.12 -0.26 -0.21 0.01 -0.18 -0.08 0.30 -0.12 16 1 0.17 0.03 0.27 -0.11 -0.01 0.28 0.38 0.06 0.01 7 8 9 A A A Frequencies -- 462.4582 625.8327 669.6601 Red. masses -- 1.9616 1.5545 1.4841 Frc consts -- 0.2472 0.3587 0.3921 IR Inten -- 2.9024 0.0000 20.0210 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.01 -0.03 0.01 -0.04 0.03 -0.03 0.05 2 6 0.10 -0.06 -0.01 0.03 -0.01 0.04 0.03 -0.03 0.05 3 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 0.06 -0.03 0.19 4 1 0.06 -0.28 0.03 0.09 0.19 -0.05 0.18 0.13 0.05 5 1 0.06 -0.28 0.03 -0.09 -0.19 0.05 0.18 0.13 0.05 6 1 0.30 -0.04 -0.19 0.11 0.00 -0.11 0.06 -0.03 0.19 7 6 0.00 0.13 0.00 0.08 0.03 0.11 -0.04 0.02 -0.12 8 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 9 1 -0.04 0.13 -0.09 0.03 0.05 -0.23 0.01 0.00 0.21 10 1 0.00 -0.26 -0.11 -0.05 -0.05 -0.49 0.13 -0.05 0.47 11 1 -0.33 -0.04 0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 12 6 0.00 0.13 0.00 -0.08 -0.03 -0.11 -0.04 0.02 -0.12 13 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 14 1 -0.04 0.13 -0.09 -0.03 -0.05 0.23 0.01 0.00 0.21 15 1 0.00 -0.25 -0.11 0.05 0.05 0.49 0.13 -0.05 0.47 16 1 -0.33 -0.04 0.18 -0.06 0.03 -0.31 -0.14 0.02 -0.28 10 11 12 A A A Frequencies -- 788.7084 938.2170 938.5063 Red. masses -- 1.2169 1.9954 1.3481 Frc consts -- 0.4460 1.0349 0.6996 IR Inten -- 4.0373 12.4870 0.0110 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 0.00 0.03 -0.02 2 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 3 1 0.05 -0.06 0.46 0.17 0.07 -0.04 0.04 0.03 -0.03 4 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 0.02 0.00 -0.01 5 1 -0.16 0.40 -0.23 0.15 0.08 -0.04 -0.02 0.00 0.01 6 1 0.05 -0.06 0.45 0.17 0.07 -0.03 -0.05 -0.03 0.04 7 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.02 8 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 -0.01 0.02 -0.11 9 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 10 1 0.00 -0.06 -0.10 -0.23 0.32 0.31 0.20 -0.12 0.45 11 1 -0.10 0.01 0.05 0.32 -0.02 0.18 0.02 -0.01 0.46 12 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.03 13 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 0.01 -0.02 0.11 14 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 0.05 -0.01 0.00 15 1 0.00 -0.06 -0.10 -0.24 0.33 0.29 -0.20 0.11 -0.47 16 1 -0.10 0.01 0.05 0.32 -0.02 0.16 -0.03 0.01 -0.47 13 14 15 A A A Frequencies -- 940.0317 941.4923 1002.2796 Red. masses -- 1.4265 1.4215 1.8521 Frc consts -- 0.7427 0.7424 1.0962 IR Inten -- 61.1085 0.0015 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.01 0.00 0.10 -0.04 0.15 -0.02 -0.08 2 6 0.05 0.02 -0.01 0.00 -0.10 0.04 -0.15 0.02 0.08 3 1 0.06 0.03 -0.02 0.19 0.12 -0.18 0.03 -0.04 0.22 4 1 0.07 0.02 0.00 -0.04 -0.11 0.00 0.38 0.31 -0.09 5 1 0.07 0.02 0.00 0.03 0.11 0.00 -0.38 -0.31 0.09 6 1 0.06 0.02 -0.02 -0.19 -0.12 0.18 -0.03 0.04 -0.22 7 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 0.02 0.05 -0.06 8 6 -0.01 -0.02 0.12 0.06 0.05 0.02 0.06 -0.01 0.00 9 1 0.02 -0.02 0.01 -0.23 0.02 0.07 0.14 0.06 -0.21 10 1 -0.23 0.14 -0.43 0.22 -0.31 -0.18 0.14 -0.08 0.15 11 1 -0.03 0.02 -0.47 -0.38 0.03 -0.06 -0.02 0.00 -0.24 12 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 -0.02 -0.05 0.06 13 6 -0.01 -0.02 0.12 -0.06 -0.05 -0.02 -0.06 0.01 0.00 14 1 0.02 -0.02 0.01 0.23 -0.02 -0.07 -0.14 -0.05 0.20 15 1 -0.23 0.14 -0.42 -0.21 0.31 0.18 -0.14 0.08 -0.15 16 1 -0.02 0.02 -0.46 0.38 -0.03 0.06 0.02 0.00 0.24 16 17 18 A A A Frequencies -- 1033.8182 1035.9642 1042.6595 Red. masses -- 2.5110 1.0875 1.3158 Frc consts -- 1.5812 0.6877 0.8428 IR Inten -- 0.0001 19.7571 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 0.20 -0.01 0.00 0.01 0.00 0.01 -0.07 2 6 -0.15 0.07 -0.20 -0.01 0.00 0.01 0.00 -0.01 0.07 3 1 0.35 -0.04 0.10 0.08 0.01 0.03 -0.05 0.00 0.06 4 1 0.15 -0.17 0.23 -0.11 -0.05 -0.01 0.03 0.09 -0.08 5 1 -0.15 0.17 -0.23 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 6 1 -0.35 0.04 -0.11 0.07 0.01 0.03 0.05 0.00 -0.06 7 6 0.02 0.01 0.02 0.02 0.01 0.05 -0.02 0.01 -0.09 8 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 9 1 0.03 0.00 0.22 -0.06 0.04 -0.54 0.20 -0.02 0.55 10 1 0.03 -0.09 -0.26 0.03 0.03 0.24 -0.05 0.02 -0.18 11 1 -0.02 0.00 0.27 -0.02 0.01 -0.34 0.10 -0.02 0.27 12 6 -0.02 -0.01 -0.02 0.02 0.01 0.05 0.02 -0.01 0.09 13 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 14 1 -0.03 0.00 -0.22 -0.05 0.04 -0.54 -0.20 0.02 -0.56 15 1 -0.03 0.09 0.25 0.03 0.03 0.24 0.05 -0.02 0.18 16 1 0.02 0.00 -0.26 -0.02 0.01 -0.34 -0.10 0.02 -0.28 19 20 21 A A A Frequencies -- 1068.2497 1203.3069 1250.7915 Red. masses -- 1.3468 2.0965 1.4145 Frc consts -- 0.9055 1.7885 1.3039 IR Inten -- 9.5775 0.0000 0.5852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.02 0.15 0.02 -0.03 -0.07 -0.03 2 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 -0.03 -0.07 -0.03 3 1 0.27 -0.01 0.13 0.24 0.17 -0.26 -0.42 -0.11 0.03 4 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 0.45 0.11 0.08 5 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 0.45 0.11 0.08 6 1 0.27 -0.01 0.13 -0.24 -0.17 0.25 -0.42 -0.11 0.03 7 6 0.02 0.07 -0.04 0.06 0.13 -0.01 0.06 0.08 0.02 8 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 9 1 0.40 0.07 0.09 0.29 0.13 -0.07 0.07 0.08 -0.06 10 1 -0.13 0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.00 11 1 0.29 -0.04 0.00 0.26 -0.03 -0.07 0.14 -0.02 -0.02 12 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 13 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 14 1 0.40 0.07 0.09 -0.29 -0.13 0.07 0.07 0.08 -0.06 15 1 -0.13 0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.00 16 1 0.29 -0.04 0.00 -0.26 0.03 0.07 0.14 -0.02 -0.02 22 23 24 A A A Frequencies -- 1289.4277 1323.4839 1338.7473 Red. masses -- 1.2801 1.1083 1.2603 Frc consts -- 1.2539 1.1438 1.3308 IR Inten -- 6.4922 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 2 6 -0.08 0.01 -0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 3 1 0.45 0.05 0.14 0.35 0.01 0.15 -0.23 0.02 -0.14 4 1 0.44 0.03 0.11 -0.45 0.03 -0.20 0.18 -0.04 0.11 5 1 0.44 0.03 0.11 0.45 -0.03 0.20 -0.18 0.04 -0.11 6 1 0.45 0.05 0.14 -0.35 -0.01 -0.15 0.23 -0.02 0.14 7 6 -0.02 -0.03 0.03 0.02 -0.01 0.01 -0.02 -0.06 0.00 8 6 0.01 0.03 0.00 -0.02 0.03 0.01 -0.01 0.07 0.01 9 1 0.18 -0.03 -0.07 0.27 -0.01 -0.10 0.53 -0.07 -0.13 10 1 0.06 -0.08 -0.07 -0.04 0.06 0.01 0.03 -0.02 -0.01 11 1 -0.07 0.02 0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 12 6 -0.02 -0.03 0.03 -0.02 0.01 -0.01 0.02 0.06 0.00 13 6 0.01 0.03 0.00 0.02 -0.03 -0.01 0.01 -0.07 -0.01 14 1 0.18 -0.03 -0.07 -0.27 0.01 0.10 -0.53 0.07 0.13 15 1 0.06 -0.08 -0.07 0.04 -0.06 -0.01 -0.03 0.02 0.01 16 1 -0.07 0.02 0.04 0.14 -0.03 -0.04 0.25 -0.06 -0.07 25 26 27 A A A Frequencies -- 1342.6620 1384.7652 1473.7854 Red. masses -- 1.2417 1.4045 1.1817 Frc consts -- 1.3189 1.5868 1.5123 IR Inten -- 1.3879 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.12 0.03 0.02 -0.03 0.01 -0.01 2 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 0.03 -0.01 0.01 3 1 -0.21 -0.05 -0.03 -0.45 -0.02 -0.21 0.09 0.01 0.19 4 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 -0.01 -0.17 0.05 5 1 -0.07 0.00 -0.03 0.41 0.00 0.14 0.01 0.17 -0.05 6 1 -0.21 -0.05 -0.03 0.45 0.02 0.21 -0.09 -0.01 -0.19 7 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 8 6 -0.03 0.07 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 9 1 0.55 -0.06 -0.15 0.00 0.02 0.01 0.17 0.01 -0.06 10 1 -0.03 0.06 0.02 0.07 -0.11 -0.05 0.22 -0.40 -0.08 11 1 -0.30 0.06 0.08 0.14 -0.01 -0.01 0.39 0.03 -0.11 12 6 0.01 -0.06 -0.01 0.02 -0.02 -0.02 0.07 -0.01 -0.02 13 6 -0.03 0.07 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 14 1 0.55 -0.06 -0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06 15 1 -0.03 0.06 0.02 -0.07 0.11 0.05 -0.22 0.40 0.08 16 1 -0.30 0.07 0.08 -0.14 0.01 0.01 -0.39 -0.03 0.11 28 29 30 A A A Frequencies -- 1476.1946 1509.3802 1523.8125 Red. masses -- 1.1826 1.1104 1.1069 Frc consts -- 1.5183 1.4904 1.5144 IR Inten -- 1.5111 0.0000 5.6292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.04 0.05 2 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 -0.02 -0.04 0.05 3 1 0.08 0.02 0.11 -0.20 -0.01 0.44 0.16 0.00 -0.46 4 1 -0.01 -0.12 0.04 -0.02 -0.47 0.09 0.00 0.48 -0.10 5 1 -0.01 -0.11 0.04 0.02 0.47 -0.09 0.00 0.48 -0.10 6 1 0.08 0.02 0.10 0.20 0.01 -0.44 0.16 0.00 -0.46 7 6 0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 9 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 -0.02 10 1 -0.23 0.42 0.08 -0.07 0.12 0.03 -0.04 0.08 0.02 11 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 -0.08 -0.01 0.01 12 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 14 1 -0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02 15 1 -0.23 0.42 0.08 0.06 -0.12 -0.03 -0.04 0.08 0.02 16 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 -0.08 -0.01 0.01 31 32 33 A A A Frequencies -- 1730.8824 1734.1310 3020.7801 Red. masses -- 4.4496 4.4993 1.0620 Frc consts -- 7.8542 7.9719 5.7098 IR Inten -- 0.0002 18.1208 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 2 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 3 1 0.11 0.02 -0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 4 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 -0.19 0.16 0.59 5 1 0.10 0.03 0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.57 6 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 -0.04 0.31 0.02 7 6 -0.27 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 8 6 0.23 -0.12 -0.07 -0.22 0.12 0.06 0.00 0.00 0.00 9 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 10 1 0.02 0.33 0.00 -0.02 -0.32 -0.01 0.00 0.00 0.00 11 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 -0.01 0.00 12 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 13 6 -0.22 0.12 0.07 -0.22 0.12 0.07 0.00 0.00 0.00 14 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 15 1 -0.02 -0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 16 1 0.31 0.17 -0.07 0.31 0.17 -0.07 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3030.4441 3059.4158 3079.3413 Red. masses -- 1.0614 1.0982 1.1025 Frc consts -- 5.7429 6.0561 6.1593 IR Inten -- 53.6400 0.0008 35.9072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 2 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 3 1 0.04 -0.37 -0.02 -0.06 0.63 0.01 -0.06 0.58 0.01 4 1 -0.17 0.15 0.54 -0.09 0.07 0.29 -0.10 0.08 0.34 5 1 -0.17 0.16 0.55 0.09 -0.07 -0.29 -0.11 0.08 0.34 6 1 0.04 -0.38 -0.02 0.06 -0.63 -0.01 -0.06 0.59 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3135.4742 3136.5613 3155.1568 Red. masses -- 1.0835 1.0834 1.0662 Frc consts -- 6.2759 6.2800 6.2535 IR Inten -- 0.1347 55.9550 14.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.05 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 4 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 5 1 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 6 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 7 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 8 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 9 1 0.01 0.64 0.03 0.01 0.70 0.03 0.00 0.16 0.01 10 1 -0.13 -0.08 0.03 -0.15 -0.09 0.03 0.34 0.21 -0.08 11 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.03 12 6 0.00 0.06 0.00 0.00 -0.05 0.00 0.01 -0.02 0.00 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 14 1 -0.01 -0.71 -0.03 0.01 0.64 0.03 0.00 0.16 0.01 15 1 0.15 0.09 -0.03 -0.13 -0.08 0.03 0.34 0.21 -0.08 16 1 0.00 -0.10 0.00 0.00 0.08 0.00 0.01 -0.55 -0.03 40 41 42 A A A Frequencies -- 3155.4139 3233.6536 3233.6806 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2561 6.8724 6.8726 IR Inten -- 0.0001 0.0055 45.4371 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.04 -0.03 -0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 9 1 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 10 1 -0.34 -0.21 0.08 0.48 0.27 -0.11 -0.47 -0.27 0.11 11 1 -0.01 0.55 0.03 -0.02 0.43 0.03 0.02 -0.42 -0.02 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.03 0.03 0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 14 1 0.00 0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 15 1 0.34 0.21 -0.08 -0.47 -0.27 0.11 -0.48 -0.27 0.11 16 1 0.01 -0.55 -0.03 0.02 -0.42 -0.02 0.02 -0.43 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 110.824801352.439951373.49970 X 0.99998 -0.00351 -0.00543 Y 0.00345 0.99993 -0.01097 Z 0.00547 0.01095 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78154 0.06404 0.06306 Rotational constants (GHZ): 16.28463 1.33443 1.31397 Zero-point vibrational energy 374141.4 (Joules/Mol) 89.42195 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.44 117.14 175.37 317.74 502.04 (Kelvin) 567.81 665.37 900.43 963.49 1134.77 1349.88 1350.30 1352.49 1354.60 1442.05 1487.43 1490.52 1500.15 1536.97 1731.29 1799.61 1855.20 1904.20 1926.16 1931.79 1992.37 2120.45 2123.91 2171.66 2192.42 2490.35 2495.02 4346.22 4360.13 4401.81 4430.48 4511.24 4512.81 4539.56 4539.93 4652.50 4652.54 Zero-point correction= 0.142503 (Hartree/Particle) Thermal correction to Energy= 0.149846 Thermal correction to Enthalpy= 0.150790 Thermal correction to Gibbs Free Energy= 0.110941 Sum of electronic and zero-point Energies= -234.469207 Sum of electronic and thermal Energies= -234.461864 Sum of electronic and thermal Enthalpies= -234.460920 Sum of electronic and thermal Free Energies= -234.500770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.455 83.870 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.494 17.917 Vibration 1 0.599 1.966 4.026 Vibration 2 0.600 1.962 3.856 Vibration 3 0.609 1.931 3.070 Vibration 4 0.648 1.809 1.952 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.333 0.759 Q Log10(Q) Ln(Q) Total Bot 0.935231D-51 -51.029081 -117.498801 Total V=0 0.329297D+15 14.517587 33.427980 Vib (Bot) 0.197008D-63 -63.705516 -146.687372 Vib (Bot) 1 0.276018D+01 0.440938 1.015297 Vib (Bot) 2 0.252895D+01 0.402941 0.927805 Vib (Bot) 3 0.167589D+01 0.224245 0.516343 Vib (Bot) 4 0.895371D+00 -0.047997 -0.110517 Vib (Bot) 5 0.529120D+00 -0.276446 -0.636540 Vib (Bot) 6 0.453395D+00 -0.343523 -0.790991 Vib (Bot) 7 0.367043D+00 -0.435284 -1.002277 Vib (V=0) 0.693668D+02 1.841152 4.239409 Vib (V=0) 1 0.330510D+01 0.519185 1.195468 Vib (V=0) 2 0.307791D+01 0.488255 1.124249 Vib (V=0) 3 0.224889D+01 0.351967 0.810435 Vib (V=0) 4 0.152552D+01 0.183418 0.422335 Vib (V=0) 5 0.122799D+01 0.089194 0.205378 Vib (V=0) 6 0.117496D+01 0.070022 0.161232 Vib (V=0) 7 0.112026D+01 0.049318 0.113559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162420D+06 5.210638 11.997938 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076887 -0.000084077 -0.000101362 2 6 0.000092510 0.000070492 0.000050670 3 1 -0.000005278 0.000047539 0.000033837 4 1 0.000028066 -0.000006365 0.000085026 5 1 -0.000033281 -0.000004980 -0.000074170 6 1 0.000007878 -0.000043643 -0.000009823 7 6 -0.000123129 -0.000016161 0.000036000 8 6 0.000081394 0.000005610 0.000034507 9 1 0.000030561 0.000019029 -0.000007970 10 1 0.000015028 0.000009657 -0.000006328 11 1 -0.000014484 -0.000019670 -0.000013080 12 6 0.000110911 0.000047625 -0.000023480 13 6 -0.000081676 -0.000008482 -0.000041746 14 1 -0.000028408 -0.000022708 0.000011804 15 1 -0.000016166 -0.000012797 0.000013646 16 1 0.000012961 0.000018931 0.000012467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123129 RMS 0.000048509 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 --- 0.00055 0.00069 0.00136 0.00354 0.01125 Eigenvalues --- 0.01253 0.01453 0.02853 0.02992 0.03449 Eigenvalues --- 0.04585 0.04839 0.06020 0.06188 0.06674 Eigenvalues --- 0.07624 0.08230 0.08785 0.08864 0.11711 Eigenvalues --- 0.13023 0.14217 0.15228 0.17133 0.17257 Eigenvalues --- 0.20252 0.21390 0.24096 0.30961 0.43238 Eigenvalues --- 0.50987 0.58316 0.58599 0.69760 0.74469 Eigenvalues --- 0.81608 0.82337 0.84089 0.95195 0.96776 Eigenvalues --- 1.48090 1.48111 Angle between quadratic step and forces= 81.07 degrees. Linear search not attempted -- first point. TrRot= -0.000009 0.000012 -0.000052 0.000001 0.000031 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05913 -0.00008 0.00000 -0.00038 -0.00042 1.05871 Y1 -0.40057 -0.00008 0.00000 -0.00088 -0.00087 -0.40144 Z1 -0.92529 -0.00010 0.00000 -0.00075 -0.00083 -0.92612 X2 -1.05953 0.00009 0.00000 0.00076 0.00078 -1.05875 Y2 0.40250 0.00007 0.00000 -0.00101 -0.00100 0.40150 Z2 0.92547 0.00005 0.00000 0.00048 0.00046 0.92593 X3 1.27250 -0.00001 0.00000 0.00027 0.00024 1.27273 Y3 -2.46422 0.00005 0.00000 -0.00063 -0.00062 -2.46484 Z3 -0.88666 0.00003 0.00000 -0.00004 -0.00013 -0.88679 X4 0.46139 0.00003 0.00000 -0.00128 -0.00138 0.46001 Y4 0.09989 -0.00001 0.00000 -0.00105 -0.00104 0.09885 Z4 -2.85197 0.00009 0.00000 -0.00019 -0.00026 -2.85223 X5 -0.46127 -0.00003 0.00000 0.00114 0.00122 -0.46004 Y5 -0.09617 0.00000 0.00000 -0.00262 -0.00261 -0.09878 Z5 2.85240 -0.00007 0.00000 -0.00032 -0.00036 2.85204 X6 -1.27427 0.00001 0.00000 0.00148 0.00149 -1.27278 Y6 2.46595 -0.00004 0.00000 -0.00106 -0.00105 2.46490 Z6 0.88500 -0.00001 0.00000 0.00160 0.00159 0.88659 X7 -3.55171 -0.00012 0.00000 0.00009 0.00009 -3.55161 Y7 -0.83332 -0.00002 0.00000 -0.00001 -0.00001 -0.83333 Z7 0.34103 0.00004 0.00000 0.00067 0.00073 0.34176 X8 -5.66853 0.00008 0.00000 0.00098 0.00096 -5.66757 Y8 0.38275 0.00001 0.00000 0.00090 0.00090 0.38365 Z8 -0.28439 0.00003 0.00000 -0.00003 0.00010 -0.28429 X9 -3.57186 0.00003 0.00000 -0.00016 -0.00015 -3.57202 Y9 -2.89476 0.00002 0.00000 0.00002 0.00002 -2.89474 Z9 0.42842 -0.00001 0.00000 0.00003 0.00009 0.42851 X10 -7.41324 0.00002 0.00000 0.00084 0.00081 -7.41242 Y10 -0.61906 0.00001 0.00000 0.00165 0.00164 -0.61741 Z10 -0.69768 -0.00001 0.00000 -0.00110 -0.00092 -0.69860 X11 -5.74036 -0.00001 0.00000 0.00165 0.00163 -5.73874 Y11 2.43540 -0.00002 0.00000 0.00086 0.00086 2.43626 Z11 -0.39806 -0.00001 0.00000 -0.00025 -0.00013 -0.39818 X12 3.55225 0.00011 0.00000 -0.00064 -0.00067 3.55158 Y12 0.83312 0.00005 0.00000 0.00023 0.00025 0.83337 Z12 -0.34047 -0.00002 0.00000 -0.00131 -0.00147 -0.34194 X13 5.66844 -0.00008 0.00000 -0.00091 -0.00091 5.66754 Y13 -0.38454 -0.00001 0.00000 0.00090 0.00092 -0.38362 Z13 0.28396 -0.00004 0.00000 0.00036 0.00013 0.28409 X14 3.57383 -0.00003 0.00000 -0.00181 -0.00183 3.57199 Y14 2.89460 -0.00002 0.00000 0.00016 0.00018 2.89478 Z14 -0.42709 0.00001 0.00000 -0.00141 -0.00158 -0.42867 X15 7.41389 -0.00002 0.00000 -0.00151 -0.00150 7.41240 Y15 0.61607 -0.00001 0.00000 0.00133 0.00136 0.61743 Z15 0.69697 0.00001 0.00000 0.00172 0.00143 0.69841 X16 5.73907 0.00001 0.00000 -0.00039 -0.00038 5.73870 Y16 -2.43729 0.00002 0.00000 0.00103 0.00105 -2.43623 Z16 0.39680 0.00001 0.00000 0.00139 0.00115 0.39796 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002609 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-1.912807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d)|C6H10|IR511|02-Dec -2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,0.56046686,-0.2119751,-0.48964074|C,-0.56067687,0.21299416,0.48 973681|H,0.67337668,-1.30400906,-0.46919837|H,0.24415566,0.05285847,-1 .50919924|H,-0.24409185,-0.05088938,1.50942763|H,-0.67431543,1.3049238 4,0.46832083|C,-1.87948183,-0.44097243,0.18046423|C,-2.99965824,0.2025 4118,-0.15049052|H,-1.89014895,-1.53184214,0.22670906|H,-3.92291508,-0 .32759026,-0.36919658|H,-3.03766984,1.28875989,-0.21064203|C,1.8797685 ,0.44086689,-0.18017054|C,2.99960985,-0.20349198,0.15026472|H,1.891188 35,1.53175637,-0.22600764|H,3.92326316,0.32601171,0.36882252|H,3.03698 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Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 10:13:08 2013.