Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9956. 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 08-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 631G freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=-5,75=-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; ---------------- boatTS 631G freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.10359 -1.22016 0.17708 C 1.42873 -0.00004 -0.4116 C 1.10301 1.22015 0.17697 C -1.10298 1.22018 0.17685 C -1.42869 0. -0.41177 C -1.10364 -1.22014 0.17691 H 1.32927 -2.14703 -0.344 H 1.61621 -0.00006 -1.48648 H -1.61608 0.00001 -1.48666 H -1.11273 -1.30016 1.26074 H -1.32931 -2.14698 -0.34422 H 1.11255 -1.30015 1.26091 H 1.32874 2.14697 -0.34417 H 1.11244 1.30024 1.2608 H -1.11251 1.30025 1.26068 H -1.32864 2.14701 -0.3443 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 1.103587 -1.220165 0.177076 2 6 0 1.428735 -0.000043 -0.411600 3 6 0 1.103005 1.220149 0.176974 4 6 0 -1.102980 1.220178 0.176855 5 6 0 -1.428693 0.000005 -0.411768 6 6 0 -1.103642 -1.220140 0.176914 7 1 0 1.329275 -2.147031 -0.344003 8 1 0 1.616206 -0.000064 -1.486478 9 1 0 -1.616081 0.000008 -1.486660 10 1 0 -1.112729 -1.300159 1.260740 11 1 0 -1.329308 -2.146983 -0.344217 12 1 0 1.112549 -1.300148 1.260906 13 1 0 1.328737 2.146971 -0.344172 14 1 0 1.112439 1.300238 1.260796 15 1 0 -1.112511 1.300249 1.260677 16 1 0 -1.328644 2.147013 -0.344295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393182 0.000000 3 C 2.440314 1.393337 0.000000 4 C 3.290017 2.871376 2.205986 0.000000 5 C 2.871931 2.857428 2.871387 1.393336 0.000000 6 C 2.207229 2.871919 3.290031 2.440318 1.393183 7 H 1.086986 2.150353 3.414750 4.186317 3.495817 8 H 2.125755 1.091104 2.125880 3.413156 3.228995 9 H 3.413712 3.229034 3.413188 2.125880 1.091104 10 H 2.468357 3.308483 3.526469 2.743538 2.141855 11 H 2.655130 3.495810 4.186331 3.414749 2.150348 12 H 1.086814 2.141850 2.743520 3.526440 3.308496 13 H 3.414673 2.150399 1.086989 2.653990 3.495347 14 H 2.743530 2.141887 1.086818 2.467676 3.308388 15 H 3.526722 3.308353 2.467659 1.086818 2.141887 16 H 4.186343 3.495357 2.654000 1.086989 2.150397 6 7 8 9 10 6 C 0.000000 7 H 2.655102 0.000000 8 H 3.413654 2.448887 0.000000 9 H 2.125755 3.819759 3.232287 0.000000 10 H 1.086814 3.042331 4.084671 3.080910 0.000000 11 H 1.086986 2.658583 3.819695 2.448874 1.827541 12 H 2.468388 1.827543 3.080910 4.084721 2.225278 13 H 4.186339 4.294002 2.448930 3.819251 4.518761 14 H 3.526772 3.808682 3.080922 4.084598 3.422490 15 H 2.743535 4.518966 4.084553 3.080921 2.600408 16 H 3.414676 5.050084 3.819249 2.448928 3.808642 11 12 13 14 15 11 H 0.000000 12 H 3.042402 0.000000 13 H 5.050073 3.808627 0.000000 14 H 4.519018 2.600386 1.827475 0.000000 15 H 3.808687 3.422420 3.041738 2.224951 0.000000 16 H 4.293996 4.518741 2.657381 3.041749 1.827474 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 1.103587 -1.220165 0.177076 2 6 0 1.428735 -0.000043 -0.411600 3 6 0 1.103005 1.220149 0.176974 4 6 0 -1.102980 1.220178 0.176855 5 6 0 -1.428693 0.000005 -0.411768 6 6 0 -1.103642 -1.220140 0.176914 7 1 0 1.329275 -2.147031 -0.344003 8 1 0 1.616206 -0.000064 -1.486478 9 1 0 -1.616081 0.000008 -1.486660 10 1 0 -1.112729 -1.300159 1.260740 11 1 0 -1.329308 -2.146983 -0.344217 12 1 0 1.112549 -1.300148 1.260906 13 1 0 1.328737 2.146971 -0.344172 14 1 0 1.112439 1.300238 1.260796 15 1 0 -1.112511 1.300249 1.260677 16 1 0 -1.328644 2.147013 -0.344295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423396 3.5665862 2.2800471 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 225.1403355202 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= 2.98D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=19629291. 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) = -234.543078591 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0102 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=19575888. 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= 1.11D+02 8.40D+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= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.74D-08 6.27D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.08D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-14 4.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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 -- -10.18444 -10.18444 -10.18440 -10.18440 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79547 -0.75758 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47613 -0.44914 -0.43521 Alpha occ. eigenvalues -- -0.39883 -0.37904 -0.36758 -0.35434 -0.34034 Alpha occ. eigenvalues -- -0.33399 -0.22866 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09665 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13494 0.14028 0.17730 0.18747 0.19112 Alpha virt. eigenvalues -- 0.19578 0.23223 0.23471 0.26875 0.32840 Alpha virt. eigenvalues -- 0.36269 0.40851 0.48518 0.49956 0.54642 Alpha virt. eigenvalues -- 0.55110 0.55847 0.58267 0.60944 0.62011 Alpha virt. eigenvalues -- 0.64536 0.64811 0.67156 0.70474 0.72819 Alpha virt. eigenvalues -- 0.78200 0.79552 0.83968 0.85405 0.87103 Alpha virt. eigenvalues -- 0.87704 0.88167 0.89973 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94174 0.95473 0.98042 1.01386 1.09303 Alpha virt. eigenvalues -- 1.13659 1.21508 1.21832 1.27811 1.42535 Alpha virt. eigenvalues -- 1.52988 1.53094 1.53221 1.60674 1.64488 Alpha virt. eigenvalues -- 1.73588 1.78196 1.81273 1.86675 1.89415 Alpha virt. eigenvalues -- 1.96343 2.01957 2.05463 2.05798 2.06416 Alpha virt. eigenvalues -- 2.07100 2.13695 2.17971 2.25892 2.25983 Alpha virt. eigenvalues -- 2.30122 2.31341 2.35455 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56671 2.58139 2.76018 2.81148 2.85087 Alpha virt. eigenvalues -- 2.89327 4.11755 4.27092 4.29058 4.38713 Alpha virt. eigenvalues -- 4.42739 4.53539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092539 0.566715 -0.042808 -0.021183 -0.023273 0.107495 2 C 0.566715 4.723772 0.566326 -0.023327 -0.041519 -0.023272 3 C -0.042808 0.566326 5.092664 0.107950 -0.023326 -0.021183 4 C -0.021183 -0.023327 0.107950 5.092661 0.566328 -0.042808 5 C -0.023273 -0.041519 -0.023326 0.566328 4.723773 0.566715 6 C 0.107495 -0.023272 -0.021183 -0.042808 0.566715 5.092540 7 H 0.364833 -0.025870 0.005212 0.000206 0.000375 -0.007148 8 H -0.054228 0.377107 -0.054241 0.000340 -0.001128 0.000338 9 H 0.000338 -0.001128 0.000340 -0.054242 0.377107 -0.054228 10 H -0.013113 -0.001345 0.001184 -0.008939 -0.035407 0.370475 11 H -0.007147 0.000375 0.000206 0.005212 -0.025870 0.364832 12 H 0.370475 -0.035408 -0.008939 0.001184 -0.001345 -0.013112 13 H 0.005212 -0.025874 0.364829 -0.007195 0.000376 0.000207 14 H -0.008936 -0.035397 0.370467 -0.013156 -0.001342 0.001185 15 H 0.001185 -0.001343 -0.013157 0.370467 -0.035397 -0.008936 16 H 0.000207 0.000376 -0.007195 0.364829 -0.025874 0.005212 7 8 9 10 11 12 1 C 0.364833 -0.054228 0.000338 -0.013113 -0.007147 0.370475 2 C -0.025870 0.377107 -0.001128 -0.001345 0.000375 -0.035408 3 C 0.005212 -0.054241 0.000340 0.001184 0.000206 -0.008939 4 C 0.000206 0.000340 -0.054242 -0.008939 0.005212 0.001184 5 C 0.000375 -0.001128 0.377107 -0.035407 -0.025870 -0.001345 6 C -0.007148 0.000338 -0.054228 0.370475 0.364832 -0.013112 7 H 0.567524 -0.007042 0.000054 0.000860 -0.001467 -0.041544 8 H -0.007042 0.617634 -0.000315 -0.000052 0.000054 0.005752 9 H 0.000054 -0.000315 0.617635 0.005752 -0.007042 -0.000052 10 H 0.000860 -0.000052 0.005752 0.575650 -0.041544 -0.003861 11 H -0.001467 0.000054 -0.007042 -0.041544 0.567526 0.000860 12 H -0.041544 0.005752 -0.000052 -0.003861 0.000860 0.575651 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005750 0.004998 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008936 0.001185 0.000207 2 C -0.025874 -0.035397 -0.001343 0.000376 3 C 0.364829 0.370467 -0.013157 -0.007195 4 C -0.007195 -0.013156 0.370467 0.364829 5 C 0.000376 -0.001342 -0.035397 -0.025874 6 C 0.000207 0.001185 -0.008936 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005750 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005750 -0.007038 10 H -0.000008 -0.000174 0.004998 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567540 -0.041529 0.000864 -0.001473 14 H -0.041529 0.575651 -0.003875 0.000864 15 H 0.000864 -0.003875 0.575651 -0.041529 16 H -0.001473 0.000864 -0.041529 0.567541 Mulliken charges: 1 1 C -0.338311 2 C -0.020188 3 C -0.338328 4 C -0.338327 5 C -0.020191 6 C -0.338311 7 H 0.144279 8 H 0.117066 9 H 0.117066 10 H 0.145578 11 H 0.144278 12 H 0.145577 13 H 0.144298 14 H 0.145608 15 H 0.145608 16 H 0.144297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048454 2 C 0.096878 3 C -0.048422 4 C -0.048421 5 C 0.096875 6 C -0.048455 APT charges: 1 1 C 0.081342 2 C -0.122107 3 C 0.081537 4 C 0.081537 5 C -0.122104 6 C 0.081339 7 H -0.008511 8 H 0.004205 9 H 0.004204 10 H -0.013886 11 H -0.008513 12 H -0.013887 13 H -0.008626 14 H -0.013952 15 H -0.013952 16 H -0.008626 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058945 2 C -0.117902 3 C 0.058959 4 C 0.058958 5 C -0.117901 6 C 0.058940 Electronic spatial extent (au): = 605.5862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0006 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4786 YY= -35.5704 ZZ= -35.6125 XY= 0.0001 XZ= -0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5915 YY= 2.3168 ZZ= 2.2747 XY= 0.0001 XZ= -0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0021 ZZZ= 1.2157 XYY= 0.0001 XXY= 0.0010 XXZ= -2.5423 XZZ= -0.0003 YZZ= 0.0002 YYZ= -1.5446 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1877 YYYY= -319.1398 ZZZZ= -94.8144 XXXY= 0.0007 XXXZ= -0.0120 YYYX= 0.0000 YYYZ= 0.0032 ZZZX= -0.0091 ZZZY= 0.0034 XXYY= -119.4751 XXZZ= -79.0209 YYZZ= -70.2647 XXYZ= 0.0029 YYXZ= -0.0031 ZZXY= 0.0001 N-N= 2.251403355202D+02 E-N=-9.924282216637D+02 KE= 2.321694301405D+02 Exact polarizability: 72.814 0.000 80.958 0.001 -0.008 55.233 Approx polarizability: 124.904 0.001 140.147 0.003 -0.031 81.650 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 --- -532.2877 -10.8966 0.0001 0.0004 0.0008 3.0968 Low frequencies --- 5.5098 133.7281 259.7811 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5899104 1.2077295 0.5223777 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 -- -532.2877 133.7279 259.7811 Red. masses -- 9.1712 2.2393 6.7832 Frc consts -- 1.5310 0.0236 0.2697 IR Inten -- 0.3313 0.0000 0.2884 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.13 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.13 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.13 -0.02 0.01 15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.13 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 338.9153 383.0352 400.6238 Red. masses -- 4.4927 2.0917 2.0881 Frc consts -- 0.3040 0.1808 0.1975 IR Inten -- 0.0001 5.5703 0.1614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.08 -0.01 0.09 -0.04 -0.04 -0.05 2 6 0.00 0.13 0.00 -0.15 0.00 0.00 0.17 0.00 0.11 3 6 0.20 0.16 0.05 0.08 0.01 0.09 -0.04 0.04 -0.05 4 6 0.21 -0.16 -0.05 0.08 -0.01 -0.09 0.04 0.04 -0.05 5 6 0.00 -0.13 0.00 -0.15 0.00 0.00 -0.17 0.00 0.11 6 6 -0.21 -0.16 0.05 0.08 0.01 -0.09 0.04 -0.04 -0.05 7 1 -0.24 0.15 -0.04 0.02 0.00 0.05 0.07 0.02 -0.10 8 1 0.00 0.17 0.00 -0.54 0.00 -0.07 0.52 0.00 0.17 9 1 0.00 -0.17 0.00 -0.54 0.00 0.06 -0.52 0.00 0.17 10 1 -0.21 -0.16 0.05 0.26 -0.02 -0.09 0.18 -0.17 -0.06 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.05 -0.07 0.02 -0.10 12 1 -0.21 0.16 -0.05 0.26 0.02 0.09 -0.18 -0.16 -0.06 13 1 0.24 0.15 0.04 0.02 0.00 0.05 0.07 -0.02 -0.10 14 1 0.21 0.16 0.05 0.26 -0.02 0.09 -0.18 0.16 -0.06 15 1 0.21 -0.16 -0.05 0.26 0.02 -0.09 0.18 0.17 -0.06 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.05 -0.07 -0.02 -0.10 7 8 9 A A A Frequencies -- 403.1013 436.4821 746.6218 Red. masses -- 1.7297 1.8301 1.4156 Frc consts -- 0.1656 0.2054 0.4649 IR Inten -- 2.7331 0.0505 0.0145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.04 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.02 0.00 -0.12 0.10 0.00 -0.09 0.13 0.00 0.00 3 6 -0.01 -0.09 0.04 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.04 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 0.02 0.00 0.12 -0.10 0.00 -0.09 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.04 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.02 -0.04 0.28 0.01 -0.03 0.26 -0.38 0.02 -0.13 8 1 0.07 0.00 -0.11 0.27 0.00 -0.06 -0.23 0.00 -0.06 9 1 0.07 0.00 0.11 -0.27 0.00 -0.06 0.23 0.00 -0.06 10 1 -0.06 -0.37 -0.06 0.10 0.34 0.04 -0.21 -0.08 0.01 11 1 0.02 0.04 -0.28 -0.01 -0.03 0.26 0.38 0.02 -0.13 12 1 -0.06 0.37 0.06 -0.10 0.34 0.04 0.21 -0.08 0.01 13 1 0.02 0.04 0.28 0.01 0.03 0.26 -0.38 -0.02 -0.13 14 1 -0.06 -0.37 0.06 -0.10 -0.34 0.04 0.21 0.08 0.01 15 1 -0.06 0.37 -0.06 0.10 -0.34 0.04 -0.21 0.08 0.01 16 1 0.02 -0.04 -0.28 -0.01 0.03 0.26 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 767.5200 783.8515 833.6941 Red. masses -- 1.4570 1.1051 1.0999 Frc consts -- 0.5057 0.4001 0.4504 IR Inten -- 39.9007 2.2849 22.8033 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 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.30 -0.07 0.20 -0.37 -0.06 -0.01 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.28 0.18 -0.03 0.32 0.06 -0.02 11 1 -0.39 0.01 0.06 -0.30 -0.07 0.20 0.37 -0.06 -0.01 12 1 0.14 -0.03 0.02 -0.28 0.18 -0.03 -0.32 0.06 -0.02 13 1 -0.39 0.01 -0.06 -0.30 -0.07 -0.20 0.37 -0.06 0.01 14 1 0.14 0.03 0.02 0.28 0.19 0.03 0.32 0.06 0.02 15 1 0.14 -0.03 -0.02 -0.28 0.19 0.03 -0.32 0.06 0.02 16 1 -0.39 -0.01 0.06 0.30 -0.07 -0.20 -0.37 -0.06 0.01 13 14 15 A A A Frequencies -- 864.2306 961.6229 981.5488 Red. masses -- 1.1933 1.0614 1.2486 Frc consts -- 0.5251 0.5783 0.7087 IR Inten -- 0.0001 0.0001 2.4790 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 0.08 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 -0.08 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 0.08 -0.17 0.21 0.17 -0.16 0.35 0.01 0.08 8 1 0.00 -0.12 0.00 0.00 -0.22 0.00 -0.29 0.00 -0.06 9 1 0.00 0.12 0.00 0.00 0.22 0.00 0.29 0.00 -0.06 10 1 0.29 0.16 -0.05 -0.22 0.28 -0.01 -0.27 0.03 0.00 11 1 -0.30 -0.08 0.17 0.21 -0.17 0.16 -0.35 0.01 0.08 12 1 0.29 -0.16 0.05 -0.22 -0.28 0.01 0.27 0.03 0.00 13 1 0.30 0.08 0.17 -0.21 0.17 0.16 0.35 -0.01 0.08 14 1 -0.29 -0.17 -0.05 0.22 -0.28 -0.01 0.27 -0.02 0.00 15 1 -0.29 0.17 0.05 0.22 0.28 0.01 -0.27 -0.02 0.00 16 1 0.30 -0.08 -0.17 -0.21 -0.17 -0.16 -0.35 -0.01 0.08 16 17 18 A A A Frequencies -- 991.1710 1013.1362 1020.9009 Red. masses -- 1.0818 1.3829 1.2405 Frc consts -- 0.6262 0.8363 0.7617 IR Inten -- 0.0902 0.2869 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 0.16 -0.38 -0.15 0.02 0.32 0.06 0.03 8 1 0.00 0.28 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 0.28 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 -0.24 0.27 -0.01 -0.26 0.01 -0.01 0.36 -0.01 -0.01 11 1 0.16 -0.17 0.16 -0.38 0.15 -0.02 0.32 -0.06 -0.03 12 1 0.24 0.27 -0.01 -0.26 -0.01 0.01 0.36 0.01 0.01 13 1 0.16 -0.17 -0.16 -0.36 0.15 0.03 -0.34 0.07 -0.03 14 1 -0.24 0.27 0.01 -0.24 0.01 0.01 -0.37 0.01 -0.01 15 1 0.24 0.27 0.01 -0.24 -0.01 -0.01 -0.37 -0.01 0.01 16 1 -0.16 -0.17 -0.16 -0.36 -0.15 -0.03 -0.34 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.5343 1039.7942 1079.8674 Red. masses -- 1.4036 1.4099 1.3621 Frc consts -- 0.8902 0.8981 0.9358 IR Inten -- 0.1254 42.5807 0.0467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.00 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.00 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.00 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.00 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.12 0.24 -0.20 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.33 0.00 0.07 0.44 0.00 0.09 0.41 0.00 0.03 9 1 -0.33 0.00 0.07 0.44 0.00 -0.09 -0.41 0.00 0.03 10 1 -0.25 -0.08 0.00 0.21 0.07 -0.01 -0.32 0.03 0.03 11 1 -0.12 0.24 -0.20 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.25 -0.08 0.00 0.21 -0.07 0.01 0.32 0.03 0.03 13 1 0.12 -0.24 -0.20 -0.13 -0.18 -0.20 -0.13 0.17 0.10 14 1 0.25 0.08 0.00 0.21 0.07 0.01 0.32 -0.03 0.03 15 1 -0.25 0.08 0.00 0.20 -0.07 -0.01 -0.32 -0.03 0.03 16 1 -0.12 -0.24 -0.20 -0.13 0.18 0.20 0.13 0.17 0.10 22 23 24 A A A Frequencies -- 1080.9773 1284.8784 1287.2839 Red. masses -- 1.3348 1.3787 2.1687 Frc consts -- 0.9190 1.3410 2.1174 IR Inten -- 7.0422 0.8856 0.2151 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.03 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.03 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.36 0.09 0.02 0.18 -0.21 0.04 0.05 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.36 -0.09 -0.02 -0.18 -0.20 0.04 0.05 0.43 -0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.05 0.05 -0.43 -0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.05 0.05 0.43 0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1294.2705 1304.4470 1447.6438 Red. masses -- 2.0111 1.2585 1.3220 Frc consts -- 1.9849 1.2617 1.6324 IR Inten -- 0.5635 0.0000 4.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.03 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.03 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 -0.01 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 -0.01 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.42 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.42 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.05 0.02 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.05 0.02 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1459.4126 1543.1853 1557.0596 Red. masses -- 1.1885 1.3401 1.2930 Frc consts -- 1.4915 1.8803 1.8469 IR Inten -- 0.0000 0.3512 5.4757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.20 0.31 0.03 0.16 -0.33 0.02 0.15 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.20 -0.31 0.03 -0.16 0.33 -0.02 0.15 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.20 -0.31 0.03 -0.16 -0.33 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.32 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.32 0.06 16 1 0.03 0.20 0.31 0.03 0.16 0.33 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1574.8794 1638.6536 3133.9132 Red. masses -- 1.8753 3.4702 1.0845 Frc consts -- 2.7404 5.4901 6.2755 IR Inten -- 0.2028 0.0000 8.6940 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.06 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.02 11 1 0.05 0.06 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.02 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.02 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.02 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3137.2422 3147.5667 3151.6975 Red. masses -- 1.0856 1.0582 1.0613 Frc consts -- 6.2954 6.1768 6.2115 IR Inten -- 33.3113 0.0012 10.6459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.26 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.38 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.26 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.38 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.27 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.38 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.38 16 1 -0.02 0.09 -0.05 0.06 -0.27 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3156.6993 3162.4382 3225.8247 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1953 6.2437 6.8459 IR Inten -- 31.6762 5.1427 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.28 0.17 0.07 -0.29 -0.17 0.07 -0.32 -0.18 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.01 -0.02 0.36 0.00 -0.02 0.30 11 1 0.07 0.28 0.17 -0.07 -0.29 -0.17 0.07 0.32 0.18 12 1 0.00 0.02 -0.36 -0.01 -0.02 0.36 0.00 0.02 -0.30 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.34 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.32 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.32 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.34 -0.19 40 41 42 A A A Frequencies -- 3226.9678 3236.9829 3240.7984 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8449 6.8828 6.8956 IR Inten -- 1.1637 14.4387 48.4943 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 -0.01 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 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -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 0.01 0.02 0.04 7 1 0.08 -0.34 -0.19 -0.07 0.31 0.17 0.07 -0.31 -0.17 8 1 0.02 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.10 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.32 0.00 -0.03 0.33 0.00 0.03 -0.35 11 1 0.08 0.34 0.19 0.07 0.31 0.17 -0.07 -0.31 -0.17 12 1 0.00 0.03 -0.32 0.00 -0.03 0.33 0.00 0.03 -0.35 13 1 0.07 0.31 -0.18 0.07 0.32 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.31 0.18 -0.07 0.32 -0.17 -0.07 0.30 -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 -- 406.25917 506.01362 791.53682 X 1.00000 0.00001 -0.00006 Y -0.00001 1.00000 0.00003 Z 0.00006 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17117 0.10942 Rotational constants (GHZ): 4.44234 3.56659 2.28005 1 imaginary frequencies ignored. Zero-point vibrational energy 369466.5 (Joules/Mol) 88.30462 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.40 373.77 487.62 551.10 576.41 (Kelvin) 579.97 628.00 1074.22 1104.29 1127.79 1199.50 1243.43 1383.56 1412.23 1426.07 1457.68 1468.85 1492.78 1496.03 1553.69 1555.28 1848.65 1852.11 1862.16 1876.81 2082.83 2099.77 2220.30 2240.26 2265.90 2357.65 4509.00 4513.79 4528.64 4534.58 4541.78 4550.04 4641.24 4642.88 4657.29 4662.78 Zero-point correction= 0.140722 (Hartree/Particle) Thermal correction to Energy= 0.147067 Thermal correction to Enthalpy= 0.148011 Thermal correction to Gibbs Free Energy= 0.111296 Sum of electronic and zero-point Energies= -234.402356 Sum of electronic and thermal Energies= -234.396011 Sum of electronic and thermal Enthalpies= -234.395067 Sum of electronic and thermal Free Energies= -234.431782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.286 24.533 77.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.509 18.571 11.555 Vibration 1 0.613 1.920 2.892 Vibration 2 0.668 1.746 1.663 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.506 1.027 Vibration 5 0.766 1.469 0.960 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.391 0.838 Q Log10(Q) Ln(Q) Total Bot 0.641849D-51 -51.192567 -117.875242 Total V=0 0.342842D+14 13.535094 31.165705 Vib (Bot) 0.152080D-63 -63.817929 -146.946213 Vib (Bot) 1 0.152303D+01 0.182710 0.420705 Vib (Bot) 2 0.747755D+00 -0.126241 -0.290680 Vib (Bot) 3 0.548255D+00 -0.261017 -0.601014 Vib (Bot) 4 0.471030D+00 -0.326952 -0.752834 Vib (Bot) 5 0.444694D+00 -0.351939 -0.810369 Vib (Bot) 6 0.441157D+00 -0.355407 -0.818355 Vib (Bot) 7 0.397162D+00 -0.401032 -0.923411 Vib (V=0) 0.812329D+01 0.909732 2.094735 Vib (V=0) 1 0.210301D+01 0.322841 0.743369 Vib (V=0) 2 0.139952D+01 0.145979 0.336130 Vib (V=0) 3 0.124201D+01 0.094126 0.216734 Vib (V=0) 4 0.118693D+01 0.074424 0.171368 Vib (V=0) 5 0.116914D+01 0.067868 0.156271 Vib (V=0) 6 0.116680D+01 0.066996 0.154263 Vib (V=0) 7 0.113854D+01 0.056350 0.129750 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144399D+06 5.159565 11.880337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092930 0.000019338 -0.000014807 2 6 0.000023108 -0.000049742 -0.000008089 3 6 -0.000047838 0.000028990 0.000004723 4 6 0.000047388 0.000029370 0.000006041 5 6 -0.000023672 -0.000050138 -0.000008455 6 6 -0.000093321 0.000019613 -0.000013255 7 1 -0.000034115 -0.000007109 0.000007574 8 1 -0.000045848 0.000000313 -0.000019851 9 1 0.000046738 0.000000460 -0.000020022 10 1 0.000016546 0.000009590 0.000009320 11 1 0.000034897 -0.000007285 0.000007721 12 1 -0.000017010 0.000009165 0.000009194 13 1 -0.000025750 0.000007488 0.000009571 14 1 0.000005916 -0.000008721 0.000010419 15 1 -0.000006191 -0.000008815 0.000010412 16 1 0.000026221 0.000007484 0.000009503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093321 RMS 0.000029473 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 --- -0.11806 0.00149 0.00993 0.01021 0.01224 Eigenvalues --- 0.01238 0.01570 0.01685 0.02777 0.02889 Eigenvalues --- 0.03305 0.03490 0.03535 0.04671 0.05021 Eigenvalues --- 0.06878 0.07015 0.07800 0.07954 0.08415 Eigenvalues --- 0.08814 0.12716 0.14292 0.15693 0.15952 Eigenvalues --- 0.16066 0.20195 0.20545 0.28360 0.30053 Eigenvalues --- 0.42178 0.48802 0.61690 0.63508 0.80032 Eigenvalues --- 0.91211 0.93050 0.93277 1.06564 1.11588 Eigenvalues --- 1.12780 1.25108 Eigenvalue 1 is -1.18D-01 should be greater than 0.000000 Eigenvector: X3 X4 X1 X6 Y2 1 0.48873 -0.48873 -0.48794 0.48793 0.06683 Y5 X11 X7 X16 X13 1 0.06682 0.06263 -0.06262 -0.06258 0.06258 Angle between quadratic step and forces= 55.92 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000009 -0.000033 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.08548 0.00009 0.00000 0.00059 0.00059 2.08607 Y1 -2.30578 0.00002 0.00000 0.00031 0.00032 -2.30545 Z1 0.33462 -0.00001 0.00000 0.00016 0.00013 0.33475 X2 2.69992 0.00002 0.00000 -0.00065 -0.00065 2.69926 Y2 -0.00008 -0.00005 0.00000 -0.00015 -0.00014 -0.00022 Z2 -0.77781 -0.00001 0.00000 -0.00059 -0.00062 -0.77843 X3 2.08438 -0.00005 0.00000 -0.00071 -0.00071 2.08367 Y3 2.30575 0.00003 0.00000 -0.00012 -0.00011 2.30563 Z3 0.33443 0.00000 0.00000 0.00022 0.00018 0.33461 X4 -2.08433 0.00005 0.00000 0.00069 0.00069 -2.08364 Y4 2.30580 0.00003 0.00000 -0.00011 -0.00010 2.30570 Z4 0.33421 0.00001 0.00000 0.00020 0.00017 0.33438 X5 -2.69984 -0.00002 0.00000 0.00066 0.00066 -2.69918 Y5 0.00001 -0.00005 0.00000 -0.00016 -0.00015 -0.00014 Z5 -0.77813 -0.00001 0.00000 -0.00058 -0.00061 -0.77874 X6 -2.08558 -0.00009 0.00000 -0.00060 -0.00060 -2.08618 Y6 -2.30573 0.00002 0.00000 0.00033 0.00034 -2.30539 Z6 0.33432 -0.00001 0.00000 0.00023 0.00019 0.33451 X7 2.51197 -0.00003 0.00000 -0.00206 -0.00207 2.50990 Y7 -4.05730 -0.00001 0.00000 -0.00037 -0.00036 -4.05766 Z7 -0.65007 0.00001 0.00000 0.00039 0.00035 -0.64972 X8 3.05419 -0.00005 0.00000 -0.00377 -0.00377 3.05042 Y8 -0.00012 0.00000 0.00000 -0.00003 -0.00002 -0.00014 Z8 -2.80904 -0.00002 0.00000 -0.00116 -0.00120 -2.81023 X9 -3.05395 0.00005 0.00000 0.00385 0.00385 -3.05010 Y9 0.00001 0.00000 0.00000 -0.00007 -0.00006 -0.00005 Z9 -2.80938 -0.00002 0.00000 -0.00117 -0.00120 -2.81058 X10 -2.10275 0.00002 0.00000 -0.00050 -0.00050 -2.10325 Y10 -2.45694 0.00001 0.00000 0.00102 0.00103 -2.45592 Z10 2.38245 0.00001 0.00000 0.00030 0.00027 2.38273 X11 -2.51203 0.00003 0.00000 0.00208 0.00207 -2.50995 Y11 -4.05721 -0.00001 0.00000 -0.00038 -0.00037 -4.05758 Z11 -0.65047 0.00001 0.00000 0.00050 0.00047 -0.65000 X12 2.10241 -0.00002 0.00000 0.00049 0.00049 2.10290 Y12 -2.45692 0.00001 0.00000 0.00093 0.00094 -2.45598 Z12 2.38277 0.00001 0.00000 0.00023 0.00020 2.38296 X13 2.51095 -0.00003 0.00000 -0.00124 -0.00124 2.50971 Y13 4.05719 0.00001 0.00000 0.00026 0.00027 4.05745 Z13 -0.65039 0.00001 0.00000 0.00062 0.00059 -0.64981 X14 2.10221 0.00001 0.00000 0.00100 0.00100 2.10321 Y14 2.45709 -0.00001 0.00000 -0.00095 -0.00094 2.45615 Z14 2.38256 0.00001 0.00000 0.00032 0.00028 2.38284 X15 -2.10234 -0.00001 0.00000 -0.00107 -0.00107 -2.10341 Y15 2.45712 -0.00001 0.00000 -0.00091 -0.00090 2.45621 Z15 2.38233 0.00001 0.00000 0.00030 0.00027 2.38260 X16 -2.51077 0.00003 0.00000 0.00126 0.00126 -2.50952 Y16 4.05727 0.00001 0.00000 0.00025 0.00026 4.05753 Z16 -0.65062 0.00001 0.00000 0.00056 0.00053 -0.65009 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003848 0.001800 NO RMS Displacement 0.001072 0.001200 YES Predicted change in Energy=-6.133693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C6H10|XZ7013|08-De c-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||boatTS 631G freq||0,1|C,1.10358678,-1.22016461,0.17707563|C,1.428 7346,-0.00004307,-0.4115998|C,1.1030053,1.22014946,0.17697361|C,-1.102 98047,1.22017775,0.17685462|C,-1.42869291,0.00000484,-0.41176755|C,-1. 10364197,-1.22014028,0.17691437|H,1.32927479,-2.14703077,-0.34400281|H ,1.61620564,-0.00006382,-1.48647775|H,-1.61608128,0.00000775,-1.486659 92|H,-1.11272897,-1.30015861,1.26074042|H,-1.32930796,-2.14698281,-0.3 4421651|H,1.11254903,-1.30014806,1.26090571|H,1.32873673,2.14697074,-0 .34417229|H,1.11243943,1.30023806,1.2607959|H,-1.11251111,1.30024947,1 .26067729|H,-1.32864435,2.14701347,-0.34429531||Version=EM64W-G09RevD. 01|State=1-A|HF=-234.5430786|RMSD=5.547e-009|RMSF=2.947e-005|ZeroPoint =0.1407224|Thermal=0.1470673|Dipole=0.000001,0.0002205,0.0241288|Dipol eDeriv=0.0857687,-0.0092391,-0.0601379,0.01993,0.0685799,0.0417841,0.1 272061,0.0281492,0.0896786,-0.4488538,-0.0003925,0.0210431,-0.0004058, -0.0535429,0.0000737,-0.2148934,0.0000833,0.1360766,0.0860166,0.009421 9,-0.0599584,-0.0199239,0.0689031,-0.041833,0.1273358,-0.0281562,0.089 6905,0.0860304,-0.0094218,0.0599598,0.0199274,0.0689035,-0.0418311,-0. 1273343,-0.0281534,0.0896773,-0.4488646,0.0004106,-0.0210982,0.0004112 ,-0.0535495,0.0000722,0.2148328,0.0000666,0.136101,0.0857768,0.0092354 ,0.060145,-0.0199311,0.0685754,0.0417825,-0.1272048,0.0281671,0.089665 2,0.0302161,0.0938351,0.0209066,0.0478833,-0.070006,-0.0406385,0.01157 29,-0.0524888,0.0142581,0.1224099,0.0000788,0.0158058,0.0000505,0.0265 655,-0.0000048,0.0978677,-0.0000024,-0.1363607,0.1224188,-0.0000818,-0 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Job cpu time: 0 days 0 hours 3 minutes 49.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:01:11 2015.