Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5588. 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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\ANTI2 FREQ B3LYP6 - 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99927 -0.20314 -0.15032 H -3.03721 -1.28934 -0.21009 H -3.92243 0.32674 -0.36991 C -1.87946 0.44093 0.18048 H -1.89034 1.53181 0.22566 C -0.56029 -0.21211 0.49018 H -0.67323 -1.30408 0.47052 H -0.24376 0.05365 1.50928 C 0.56029 0.21212 -0.4902 H 0.24376 -0.05364 -1.50929 H 0.67324 1.30409 -0.47052 C 1.87946 -0.44093 -0.1805 H 1.89035 -1.53181 -0.22571 C 2.99926 0.20314 0.15034 H 3.03719 1.28934 0.21015 H 3.92242 -0.32675 0.36994 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 -2.999270 -0.203142 -0.150320 2 1 0 -3.037206 -1.289344 -0.210091 3 1 0 -3.922430 0.326743 -0.369909 4 6 0 -1.879460 0.440929 0.180480 5 1 0 -1.890337 1.531808 0.225663 6 6 0 -0.560285 -0.212110 0.490183 7 1 0 -0.673226 -1.304081 0.470516 8 1 0 -0.243757 0.053652 1.509275 9 6 0 0.560290 0.212116 -0.490195 10 1 0 0.243759 -0.053642 -1.509287 11 1 0 0.673236 1.304086 -0.470523 12 6 0 1.879463 -0.440930 -0.180498 13 1 0 1.890345 -1.531808 -0.225707 14 6 0 2.999263 0.203137 0.150344 15 1 0 3.037190 1.289337 0.210151 16 1 0 3.922421 -0.326749 0.369943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086840 1.849568 0.000000 4 C 1.333503 2.118199 2.118890 0.000000 5 H 2.093119 3.076376 2.436450 1.091868 0.000000 6 C 2.521700 2.790332 3.511999 1.504194 2.209131 7 H 2.647260 2.460050 3.731384 2.141070 3.095736 8 H 3.226926 3.544463 4.139873 2.142709 2.558091 9 C 3.599781 3.908301 4.485798 2.540579 2.873954 10 H 3.519429 3.738930 4.335897 2.758255 3.174597 11 H 3.982658 4.534433 4.699518 2.772202 2.666166 12 C 4.884618 4.989420 5.855524 3.877819 4.274114 13 H 5.067482 4.933537 6.104372 4.274121 4.887027 14 C 6.019789 6.228673 6.942318 4.884608 5.067468 15 H 6.228666 6.612449 7.049778 4.989401 4.933513 16 H 6.942317 7.049783 7.906714 5.855514 6.104360 6 7 8 9 10 6 C 0.000000 7 H 1.097972 0.000000 8 H 1.099713 1.762641 0.000000 9 C 1.548159 2.177930 2.160899 0.000000 10 H 2.160898 2.514772 3.059559 1.099713 0.000000 11 H 2.177930 3.082377 2.514769 1.097972 1.762642 12 C 2.540579 2.772196 2.758262 1.504194 2.142709 13 H 2.873967 2.666174 3.174624 2.209134 2.558085 14 C 3.599764 3.982636 3.519406 2.521698 3.226936 15 H 3.908272 4.534401 3.738884 2.790327 3.544477 16 H 4.485783 4.699496 4.335876 3.511999 4.139885 11 12 13 14 15 11 H 0.000000 12 C 2.141070 0.000000 13 H 3.095736 1.091869 0.000000 14 C 2.647256 1.333503 2.093119 0.000000 15 H 2.460043 2.118198 3.076375 1.088506 0.000000 16 H 3.731382 2.118891 2.436452 1.086841 1.849568 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 -2.999270 0.203142 0.150320 2 1 0 -3.037206 1.289344 0.210091 3 1 0 -3.922430 -0.326743 0.369909 4 6 0 -1.879460 -0.440929 -0.180480 5 1 0 -1.890337 -1.531808 -0.225663 6 6 0 -0.560285 0.212110 -0.490183 7 1 0 -0.673226 1.304081 -0.470516 8 1 0 -0.243757 -0.053652 -1.509275 9 6 0 0.560290 -0.212116 0.490195 10 1 0 0.243759 0.053642 1.509287 11 1 0 0.673236 -1.304086 0.470523 12 6 0 1.879463 0.440930 0.180498 13 1 0 1.890345 1.531808 0.225707 14 6 0 2.999263 -0.203137 -0.150344 15 1 0 3.037190 -1.289337 -0.210151 16 1 0 3.922421 0.326749 -0.369943 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778439 1.3346991 1.3142989 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 211.4835051528 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=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) = -234.611711664 A.U. after 12 cycles NFock= 12 Conv=0.56D-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=19575916. 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= 5.56D+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= 5.86D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.30D-08 4.21D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 259 with 51 vectors. Isotropic polarizability for W= 0.000000 63.29 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15794 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76286 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30462 1.30963 1.33676 Alpha virt. eigenvalues -- 1.37829 1.47355 1.48767 1.60923 1.62169 Alpha virt. eigenvalues -- 1.67720 1.71129 1.75442 1.85541 1.90203 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23354 2.25379 Alpha virt. eigenvalues -- 2.34891 2.35734 2.41828 2.46362 2.51937 Alpha virt. eigenvalues -- 2.59873 2.61719 2.78460 2.78808 2.85135 Alpha virt. eigenvalues -- 2.93633 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007049 0.368720 0.365375 0.685003 -0.047491 -0.032352 2 H 0.368720 0.574892 -0.043779 -0.035268 0.006120 -0.012404 3 H 0.365375 -0.043779 0.568447 -0.024693 -0.008205 0.004904 4 C 0.685003 -0.035268 -0.024693 4.770344 0.367102 0.388350 5 H -0.047491 0.006120 -0.008205 0.367102 0.610169 -0.056903 6 C -0.032352 -0.012404 0.004904 0.388350 -0.056903 5.054555 7 H -0.006769 0.007085 0.000054 -0.037931 0.005400 0.367800 8 H 0.000817 0.000154 -0.000207 -0.032398 -0.001956 0.363114 9 C -0.001592 0.000191 -0.000103 -0.041027 -0.002107 0.351914 10 H 0.001650 0.000066 -0.000051 0.000499 -0.000168 -0.043985 11 H 0.000082 0.000020 0.000005 -0.002063 0.004042 -0.038444 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041027 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001593 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006769 0.000817 -0.001592 0.001650 0.000082 -0.000045 2 H 0.007085 0.000154 0.000191 0.000066 0.000020 -0.000008 3 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 4 C -0.037931 -0.032398 -0.041027 0.000499 -0.002063 0.003959 5 H 0.005400 -0.001956 -0.002107 -0.000168 0.004042 0.000030 6 C 0.367800 0.363114 0.351914 -0.043985 -0.038444 -0.041027 7 H 0.597681 -0.035502 -0.038444 -0.004589 0.005349 -0.002063 8 H -0.035502 0.596248 -0.043985 0.006297 -0.004589 0.000499 9 C -0.038444 -0.043985 5.054555 0.363114 0.367800 0.388350 10 H -0.004589 0.006297 0.363114 0.596248 -0.035502 -0.032398 11 H 0.005349 -0.004589 0.367800 -0.035502 0.597681 -0.037931 12 C -0.002063 0.000499 0.388350 -0.032398 -0.037931 4.770344 13 H 0.004042 -0.000168 -0.056902 -0.001956 0.005400 0.367102 14 C 0.000082 0.001650 -0.032352 0.000818 -0.006769 0.685003 15 H 0.000020 0.000066 -0.012404 0.000154 0.007085 -0.035268 16 H 0.000005 -0.000051 0.004904 -0.000207 0.000054 -0.024693 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001593 0.000191 -0.000103 7 H 0.004042 0.000082 0.000020 0.000005 8 H -0.000168 0.001650 0.000066 -0.000051 9 C -0.056902 -0.032352 -0.012404 0.004904 10 H -0.001956 0.000818 0.000154 -0.000207 11 H 0.005400 -0.006769 0.007085 0.000054 12 C 0.367102 0.685003 -0.035268 -0.024693 13 H 0.610168 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007048 0.368720 0.365375 15 H 0.006120 0.368720 0.574892 -0.043779 16 H -0.008205 0.365375 -0.043779 0.568448 Mulliken charges: 1 1 C -0.340445 2 H 0.134211 3 H 0.138251 4 C -0.041856 5 H 0.123963 6 C -0.301911 7 H 0.137778 8 H 0.150011 9 C -0.301912 10 H 0.150010 11 H 0.137778 12 C -0.041857 13 H 0.123963 14 C -0.340444 15 H 0.134211 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067983 4 C 0.082106 6 C -0.014122 9 C -0.014123 12 C 0.082106 14 C -0.067983 APT charges: 1 1 C -0.106855 2 H 0.017966 3 H 0.013839 4 C 0.069890 5 H -0.013633 6 C 0.103744 7 H -0.041183 8 H -0.043769 9 C 0.103743 10 H -0.043768 11 H -0.041183 12 C 0.069890 13 H -0.013632 14 C -0.106855 15 H 0.017966 16 H 0.013840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075050 4 C 0.056257 6 C 0.018792 9 C 0.018792 12 C 0.056258 14 C -0.075049 Electronic spatial extent (au): = 926.3087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3825 YY= -35.8018 ZZ= -40.5338 XY= 0.1569 XZ= -1.1416 YZ= 0.4387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4375 ZZ= -2.2944 XY= 0.1569 XZ= -1.1416 YZ= 0.4387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0003 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5837 YYYY= -100.4455 ZZZZ= -83.7548 XXXY= 8.2903 XXXZ= -27.2979 YYYX= -1.2009 YYYZ= 0.9522 ZZZX= 0.3432 ZZZY= 0.9018 XXYY= -187.1112 XXZZ= -215.9196 YYZZ= -33.4063 XXYZ= 0.2069 YYXZ= -0.4440 ZZXY= 0.0971 N-N= 2.114835051528D+02 E-N=-9.649335710993D+02 KE= 2.322230673715D+02 Exact polarizability: 93.188 -7.738 58.613 -10.104 2.604 38.074 Approx polarizability: 117.309 -18.326 87.026 -17.270 6.648 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 --- -0.0008 -0.0005 -0.0003 2.0194 2.8615 10.2004 Low frequencies --- 73.7522 80.6875 120.9544 Diagonal vibrational polarizability: 1.5863231 0.9515853 3.7868216 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 -- 73.7522 80.6875 120.9541 Red. masses -- 2.7059 2.6832 2.4753 Frc consts -- 0.0087 0.0103 0.0213 IR Inten -- 0.0176 0.1198 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.21 0.04 0.18 0.03 -0.13 -0.01 -0.10 2 1 0.10 -0.04 0.45 0.19 0.19 -0.09 -0.23 -0.01 -0.27 3 1 0.07 -0.04 0.25 -0.02 0.32 0.13 -0.11 -0.06 -0.13 4 6 -0.02 0.00 -0.10 -0.05 0.00 0.04 -0.03 0.03 0.13 5 1 -0.06 0.01 -0.32 -0.19 -0.01 0.16 0.06 0.02 0.29 6 6 -0.04 0.03 -0.12 0.01 -0.18 -0.07 -0.06 0.08 0.11 7 1 -0.05 0.02 -0.10 0.11 -0.17 -0.17 -0.06 0.08 0.29 8 1 -0.05 0.04 -0.13 -0.05 -0.30 -0.06 -0.19 0.25 0.02 9 6 -0.04 0.03 -0.12 0.01 -0.18 -0.07 0.06 -0.08 -0.11 10 1 -0.05 0.04 -0.13 -0.05 -0.30 -0.06 0.19 -0.25 -0.02 11 1 -0.05 0.02 -0.10 0.11 -0.17 -0.17 0.06 -0.08 -0.29 12 6 -0.02 0.00 -0.10 -0.05 0.00 0.04 0.03 -0.03 -0.13 13 1 -0.06 0.01 -0.32 -0.19 -0.01 0.16 -0.06 -0.02 -0.29 14 6 0.05 -0.03 0.21 0.04 0.18 0.03 0.13 0.01 0.10 15 1 0.10 -0.04 0.45 0.19 0.19 -0.09 0.23 0.01 0.27 16 1 0.07 -0.04 0.25 -0.02 0.32 0.13 0.11 0.06 0.13 4 5 6 A A A Frequencies -- 220.5299 348.9128 394.8044 Red. masses -- 1.7676 2.4939 1.9835 Frc consts -- 0.0506 0.1789 0.1822 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 0.16 0.00 -0.02 0.08 0.05 -0.03 2 1 -0.17 -0.04 -0.27 0.11 0.01 -0.28 0.38 0.06 0.01 3 1 0.08 -0.12 0.26 0.21 -0.01 0.18 -0.08 0.30 -0.12 4 6 0.04 0.01 0.10 0.17 0.01 0.04 -0.02 -0.15 0.01 5 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 -0.14 -0.10 6 6 -0.02 0.05 -0.13 0.07 0.09 0.00 -0.06 -0.04 0.08 7 1 -0.03 0.04 -0.20 0.06 0.08 0.16 -0.23 -0.06 0.23 8 1 -0.10 -0.04 -0.13 0.11 0.22 -0.02 -0.09 0.17 0.01 9 6 -0.02 0.05 -0.13 -0.07 -0.09 0.00 0.06 0.04 -0.08 10 1 -0.10 -0.04 -0.13 -0.11 -0.22 0.02 0.09 -0.17 -0.01 11 1 -0.03 0.04 -0.20 -0.06 -0.08 -0.16 0.23 0.06 -0.23 12 6 0.04 0.01 0.10 -0.17 -0.01 -0.04 0.02 0.15 -0.01 13 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 0.14 0.10 14 6 -0.01 -0.05 0.03 -0.16 0.00 0.02 -0.08 -0.05 0.03 15 1 -0.17 -0.04 -0.27 -0.11 -0.01 0.28 -0.38 -0.06 -0.01 16 1 0.08 -0.12 0.26 -0.21 0.01 -0.18 0.08 -0.30 0.12 7 8 9 A A A Frequencies -- 462.3633 625.9087 669.5534 Red. masses -- 1.9626 1.5558 1.4830 Frc consts -- 0.2472 0.3591 0.3917 IR Inten -- 2.9007 0.0000 19.9747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 2 1 -0.33 -0.04 0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 3 1 0.00 -0.26 -0.11 -0.05 -0.05 -0.49 0.13 -0.05 0.47 4 6 0.00 0.13 0.00 0.08 0.03 0.11 -0.04 0.02 -0.12 5 1 -0.04 0.13 -0.09 0.03 0.05 -0.23 0.01 0.00 0.21 6 6 0.10 -0.06 -0.01 0.03 -0.01 0.04 0.03 -0.03 0.05 7 1 0.30 -0.04 -0.19 0.11 0.00 -0.11 0.06 -0.03 0.20 8 1 0.06 -0.28 0.03 -0.09 -0.19 0.05 0.18 0.13 0.05 9 6 0.10 -0.06 -0.01 -0.03 0.01 -0.04 0.03 -0.03 0.05 10 1 0.06 -0.28 0.03 0.09 0.19 -0.05 0.18 0.13 0.05 11 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 0.06 -0.03 0.20 12 6 0.00 0.13 0.00 -0.08 -0.03 -0.11 -0.04 0.02 -0.12 13 1 -0.04 0.13 -0.09 -0.03 -0.05 0.23 0.01 0.00 0.21 14 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 15 1 -0.33 -0.04 0.18 -0.06 0.03 -0.31 -0.14 0.02 -0.28 16 1 0.00 -0.26 -0.11 0.05 0.05 0.49 0.13 -0.05 0.47 10 11 12 A A A Frequencies -- 788.3260 938.4151 938.5756 Red. masses -- 1.2179 2.0380 1.3489 Frc consts -- 0.4459 1.0574 0.7001 IR Inten -- 4.0572 9.5200 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.03 -0.02 0.01 -0.02 0.11 2 1 -0.10 0.01 0.05 0.32 -0.02 0.13 -0.02 0.01 -0.46 3 1 0.00 -0.06 -0.10 -0.26 0.34 0.28 -0.21 0.12 -0.45 4 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.02 5 1 -0.09 0.01 0.00 0.04 -0.07 -0.02 0.06 -0.01 0.00 6 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 0.01 0.03 -0.02 7 1 0.05 -0.05 0.45 0.17 0.07 -0.04 0.05 0.03 -0.04 8 1 -0.16 0.40 -0.24 0.16 0.08 -0.04 0.02 -0.01 -0.01 9 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 10 1 -0.16 0.40 -0.24 0.16 0.08 -0.04 -0.02 0.01 0.01 11 1 0.05 -0.05 0.45 0.17 0.07 -0.04 -0.05 -0.03 0.04 12 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.02 13 1 -0.09 0.01 0.00 0.04 -0.07 -0.02 -0.06 0.01 0.00 14 6 -0.02 0.01 0.00 -0.11 -0.03 -0.02 -0.01 0.02 -0.11 15 1 -0.10 0.01 0.05 0.32 -0.02 0.13 0.02 -0.01 0.46 16 1 0.00 -0.06 -0.10 -0.26 0.34 0.28 0.21 -0.12 0.45 13 14 15 A A A Frequencies -- 940.0663 941.8872 1002.6028 Red. masses -- 1.4059 1.4224 1.8471 Frc consts -- 0.7320 0.7435 1.0940 IR Inten -- 64.1759 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.12 0.06 0.05 0.03 0.06 -0.01 0.00 2 1 0.04 -0.02 0.47 -0.38 0.03 -0.07 -0.02 0.00 -0.24 3 1 0.21 -0.13 0.43 0.21 -0.31 -0.19 0.14 -0.07 0.15 4 6 0.03 0.02 0.03 0.02 0.02 -0.03 0.02 0.05 -0.05 5 1 -0.02 0.02 -0.01 -0.23 0.02 0.07 0.14 0.06 -0.21 6 6 -0.04 -0.02 0.01 0.00 -0.10 0.04 -0.15 0.02 0.08 7 1 -0.05 -0.02 0.02 -0.19 -0.12 0.18 -0.03 0.04 -0.22 8 1 -0.06 -0.02 0.00 0.03 0.11 0.00 -0.38 -0.30 0.09 9 6 -0.04 -0.02 0.01 0.00 0.10 -0.04 0.15 -0.02 -0.08 10 1 -0.06 -0.02 0.00 -0.03 -0.11 0.00 0.38 0.30 -0.09 11 1 -0.05 -0.02 0.02 0.19 0.12 -0.18 0.03 -0.04 0.22 12 6 0.03 0.02 0.03 -0.02 -0.02 0.03 -0.02 -0.05 0.05 13 1 -0.02 0.02 -0.01 0.23 -0.02 -0.07 -0.14 -0.06 0.21 14 6 0.00 0.02 -0.12 -0.06 -0.05 -0.03 -0.06 0.01 0.00 15 1 0.04 -0.02 0.47 0.38 -0.03 0.07 0.02 0.00 0.24 16 1 0.21 -0.13 0.43 -0.21 0.31 0.19 -0.14 0.07 -0.15 16 17 18 A A A Frequencies -- 1033.7157 1035.9003 1042.7603 Red. masses -- 2.4920 1.0884 1.3222 Frc consts -- 1.5689 0.6881 0.8470 IR Inten -- 0.0000 19.6492 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 2 1 0.02 0.00 -0.27 -0.01 0.01 -0.34 0.10 -0.02 0.27 3 1 -0.03 0.09 0.26 0.03 0.03 0.24 -0.05 0.02 -0.18 4 6 -0.02 -0.01 -0.02 0.02 0.01 0.05 -0.02 0.01 -0.09 5 1 -0.04 0.00 -0.22 -0.05 0.04 -0.54 0.20 -0.02 0.55 6 6 0.15 -0.07 0.20 -0.01 0.00 0.01 0.00 -0.01 0.07 7 1 0.35 -0.04 0.11 0.08 0.01 0.03 0.05 0.00 -0.06 8 1 0.15 -0.17 0.22 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 9 6 -0.15 0.07 -0.20 -0.01 0.00 0.01 0.00 0.01 -0.07 10 1 -0.15 0.17 -0.22 -0.11 -0.05 -0.01 0.03 0.09 -0.08 11 1 -0.35 0.04 -0.11 0.08 0.01 0.03 -0.05 0.00 0.06 12 6 0.02 0.01 0.02 0.02 0.01 0.05 0.02 -0.01 0.09 13 1 0.04 0.00 0.22 -0.05 0.04 -0.54 -0.20 0.02 -0.55 14 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 15 1 -0.02 0.00 0.27 -0.01 0.01 -0.34 -0.10 0.02 -0.27 16 1 0.03 -0.09 -0.26 0.03 0.03 0.24 0.05 -0.02 0.18 19 20 21 A A A Frequencies -- 1068.1507 1203.3794 1251.2498 Red. masses -- 1.3459 2.0960 1.4139 Frc consts -- 0.9047 1.7884 1.3042 IR Inten -- 9.5916 0.0000 0.6613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 2 1 0.29 -0.04 0.01 0.26 -0.03 -0.07 0.14 -0.02 -0.02 3 1 -0.13 0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.01 4 6 0.02 0.07 -0.04 0.06 0.13 -0.01 0.06 0.08 0.02 5 1 0.40 0.07 0.09 0.29 0.13 -0.06 0.07 0.08 -0.06 6 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 -0.03 -0.07 -0.03 7 1 0.27 0.00 0.12 -0.24 -0.17 0.25 -0.43 -0.11 0.03 8 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 0.44 0.11 0.07 9 6 -0.06 -0.04 0.02 0.02 0.15 0.02 -0.03 -0.07 -0.03 10 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 0.44 0.11 0.07 11 1 0.27 0.00 0.12 0.24 0.17 -0.25 -0.43 -0.11 0.03 12 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 13 1 0.40 0.07 0.09 -0.29 -0.13 0.06 0.07 0.08 -0.06 14 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 15 1 0.29 -0.04 0.01 -0.26 0.03 0.07 0.14 -0.02 -0.02 16 1 -0.13 0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.01 22 23 24 A A A Frequencies -- 1289.1936 1323.8333 1339.0422 Red. masses -- 1.2798 1.1072 1.2594 Frc consts -- 1.2532 1.1432 1.3305 IR Inten -- 6.4184 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.02 -0.03 -0.01 -0.01 0.07 0.01 2 1 -0.06 0.02 0.04 0.14 -0.03 -0.04 -0.25 0.06 0.07 3 1 0.05 -0.07 -0.07 0.04 -0.06 -0.01 0.03 -0.02 -0.01 4 6 -0.01 -0.03 0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.00 5 1 0.18 -0.03 -0.07 -0.26 0.01 0.10 0.53 -0.07 -0.13 6 6 -0.08 0.00 -0.04 0.02 -0.02 -0.03 0.01 -0.04 -0.02 7 1 0.44 0.05 0.14 0.36 0.01 0.16 0.23 -0.02 0.14 8 1 0.45 0.03 0.12 -0.45 0.03 -0.19 -0.17 0.03 -0.10 9 6 -0.08 0.00 -0.04 -0.02 0.02 0.03 -0.01 0.04 0.02 10 1 0.45 0.03 0.12 0.45 -0.03 0.19 0.17 -0.03 0.10 11 1 0.44 0.05 0.14 -0.36 -0.01 -0.16 -0.23 0.02 -0.14 12 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.02 0.06 0.00 13 1 0.18 -0.03 -0.07 0.26 -0.01 -0.10 -0.53 0.07 0.13 14 6 0.01 0.03 0.00 -0.02 0.03 0.01 0.01 -0.07 -0.01 15 1 -0.06 0.02 0.04 -0.14 0.03 0.04 0.25 -0.06 -0.07 16 1 0.05 -0.07 -0.07 -0.04 0.06 0.01 -0.03 0.02 0.01 25 26 27 A A A Frequencies -- 1343.0245 1383.8574 1473.9214 Red. masses -- 1.2417 1.4073 1.1806 Frc consts -- 1.3196 1.5879 1.5111 IR Inten -- 1.3989 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 2 1 0.30 -0.06 -0.08 0.14 -0.01 -0.01 0.39 0.03 -0.11 3 1 0.03 -0.06 -0.02 0.07 -0.11 -0.05 0.22 -0.40 -0.08 4 6 -0.01 0.06 0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 5 1 -0.55 0.06 0.15 0.00 0.02 0.01 0.17 0.01 -0.06 6 6 -0.03 0.02 -0.01 -0.12 -0.03 -0.02 0.03 -0.01 0.01 7 1 0.20 0.04 0.03 0.44 0.02 0.21 -0.09 -0.01 -0.19 8 1 0.07 0.00 0.03 0.42 -0.01 0.14 0.01 0.17 -0.05 9 6 -0.03 0.02 -0.01 0.12 0.03 0.02 -0.03 0.01 -0.01 10 1 0.07 0.00 0.03 -0.42 0.01 -0.14 -0.01 -0.17 0.05 11 1 0.20 0.04 0.03 -0.44 -0.02 -0.21 0.09 0.01 0.19 12 6 -0.01 0.06 0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02 13 1 -0.55 0.06 0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06 14 6 0.03 -0.07 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 15 1 0.30 -0.06 -0.08 -0.14 0.01 0.01 -0.39 -0.03 0.11 16 1 0.03 -0.06 -0.02 -0.07 0.11 0.05 -0.22 0.40 0.08 28 29 30 A A A Frequencies -- 1476.4705 1508.9823 1523.5654 Red. masses -- 1.1822 1.1108 1.1070 Frc consts -- 1.5185 1.4902 1.5140 IR Inten -- 1.4940 0.0000 5.6306 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 2 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 -0.08 -0.01 0.01 3 1 -0.23 0.42 0.08 0.07 -0.13 -0.03 -0.04 0.08 0.02 4 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02 6 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.04 0.05 7 1 0.08 0.02 0.11 -0.20 -0.01 0.44 0.16 0.00 -0.46 8 1 -0.01 -0.12 0.04 -0.02 -0.47 0.09 0.00 0.48 -0.10 9 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 -0.02 -0.04 0.05 10 1 -0.01 -0.12 0.04 0.02 0.47 -0.09 0.00 0.48 -0.10 11 1 0.08 0.02 0.11 0.20 0.01 -0.44 0.16 0.00 -0.46 12 6 0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 -0.02 14 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 -0.08 -0.01 0.01 16 1 -0.23 0.42 0.08 -0.07 0.13 0.03 -0.04 0.08 0.02 31 32 33 A A A Frequencies -- 1731.2166 1734.4538 3021.2516 Red. masses -- 4.4487 4.4991 1.0617 Frc consts -- 7.8558 7.9744 5.7101 IR Inten -- 0.0000 18.1422 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 -0.07 -0.22 0.12 0.07 0.00 0.00 0.00 2 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 0.00 3 1 0.02 0.32 0.00 -0.02 -0.32 -0.01 0.00 0.00 0.00 4 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 5 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 6 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 7 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 8 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 9 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 10 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 11 1 0.11 0.02 -0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 12 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 14 6 -0.23 0.12 0.07 -0.22 0.12 0.07 0.00 0.00 0.00 15 1 0.31 0.18 -0.07 0.30 0.17 -0.07 0.00 -0.01 0.00 16 1 -0.02 -0.32 0.00 -0.02 -0.32 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3030.8040 3059.6794 3079.7153 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7433 6.0585 6.1617 IR Inten -- 53.5191 0.0000 35.7476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 6 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 7 1 0.04 -0.38 -0.02 0.06 -0.63 -0.01 -0.06 0.58 0.01 8 1 -0.17 0.15 0.55 0.09 -0.07 -0.29 -0.11 0.09 0.35 9 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 10 1 -0.17 0.15 0.55 -0.09 0.07 0.29 -0.11 0.09 0.35 11 1 0.04 -0.38 -0.02 -0.06 0.62 0.01 -0.06 0.58 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3134.9417 3136.0324 3154.8674 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2741 6.2784 6.2520 IR Inten -- 0.0000 56.1574 14.7799 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 2 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.01 0.55 0.03 3 1 -0.14 -0.08 0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 5 1 0.01 0.68 0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 8 1 -0.01 0.01 0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 11 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 13 1 -0.01 -0.68 -0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 0.55 0.03 16 1 0.14 0.08 -0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 40 41 42 A A A Frequencies -- 3155.1237 3233.2165 3233.2439 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8705 6.8708 IR Inten -- 0.0000 0.2021 45.2128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 -0.05 0.01 0.04 0.06 -0.01 2 1 0.01 -0.55 -0.03 -0.02 0.40 0.02 0.02 -0.45 -0.03 3 1 0.34 0.21 -0.08 0.44 0.25 -0.10 -0.50 -0.29 0.12 4 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.17 0.01 0.00 0.07 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 -0.01 0.00 -0.08 0.00 0.00 -0.07 0.00 14 6 0.04 -0.03 -0.01 0.04 0.06 -0.01 0.04 0.05 -0.01 15 1 -0.01 0.55 0.03 0.02 -0.45 -0.03 0.02 -0.40 -0.02 16 1 -0.34 -0.21 0.08 -0.50 -0.29 0.12 -0.44 -0.25 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.871021352.170821373.15885 X 0.99998 -0.00351 -0.00545 Y 0.00345 0.99993 -0.01133 Z 0.00549 0.01131 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78121 0.06406 0.06308 Rotational constants (GHZ): 16.27784 1.33470 1.31430 Zero-point vibrational energy 374125.7 (Joules/Mol) 89.41819 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.11 116.09 174.03 317.29 502.01 (Kelvin) 568.03 665.24 900.54 963.34 1134.22 1350.17 1350.40 1352.54 1355.16 1442.52 1487.28 1490.43 1500.30 1536.83 1731.39 1800.27 1854.86 1904.70 1926.58 1932.31 1991.06 2120.64 2124.31 2171.09 2192.07 2490.83 2495.49 4346.90 4360.65 4402.19 4431.02 4510.48 4512.05 4539.14 4539.51 4651.87 4651.91 Zero-point correction= 0.142497 (Hartree/Particle) Thermal correction to Energy= 0.149845 Thermal correction to Enthalpy= 0.150789 Thermal correction to Gibbs Free Energy= 0.110912 Sum of electronic and zero-point Energies= -234.469215 Sum of electronic and thermal Energies= -234.461866 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.457 83.929 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.495 17.976 Vibration 1 0.599 1.966 4.051 Vibration 2 0.600 1.962 3.874 Vibration 3 0.609 1.932 3.085 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.964068D-51 -51.015892 -117.468433 Total V=0 0.337300D+15 14.528016 33.451993 Vib (Bot) 0.203085D-63 -63.692321 -146.656990 Vib (Bot) 1 0.279497D+01 0.446377 1.027822 Vib (Bot) 2 0.255209D+01 0.406896 0.936912 Vib (Bot) 3 0.168917D+01 0.227674 0.524238 Vib (Bot) 4 0.896748D+00 -0.047330 -0.108980 Vib (Bot) 5 0.529157D+00 -0.276416 -0.636470 Vib (Bot) 6 0.453165D+00 -0.343744 -0.791499 Vib (Bot) 7 0.367147D+00 -0.435160 -1.001993 Vib (V=0) 0.710537D+02 1.851587 4.263436 Vib (V=0) 1 0.333934D+01 0.523661 1.205774 Vib (V=0) 2 0.310061D+01 0.491447 1.131598 Vib (V=0) 3 0.226162D+01 0.354419 0.816081 Vib (V=0) 4 0.152672D+01 0.183760 0.423123 Vib (V=0) 5 0.122802D+01 0.089204 0.205400 Vib (V=0) 6 0.117480D+01 0.069965 0.161100 Vib (V=0) 7 0.112032D+01 0.049342 0.113614 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162417D+06 5.210632 11.997923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013878 0.000014660 -0.000007234 2 1 -0.000002766 -0.000004471 0.000005069 3 1 -0.000008983 -0.000006495 0.000003565 4 6 -0.000020041 -0.000003803 -0.000029228 5 1 0.000008357 0.000002344 0.000009874 6 6 0.000013287 -0.000015940 0.000032949 7 1 -0.000002023 0.000006138 -0.000005430 8 1 0.000006969 0.000000859 -0.000002730 9 6 -0.000013218 0.000015100 -0.000033536 10 1 -0.000007038 -0.000000597 0.000002629 11 1 0.000001954 -0.000005951 0.000005404 12 6 0.000020112 0.000004086 0.000030485 13 1 -0.000008521 -0.000002163 -0.000010206 14 6 -0.000013448 -0.000015194 0.000007716 15 1 0.000002900 0.000004717 -0.000005267 16 1 0.000008581 0.000006710 -0.000004059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033536 RMS 0.000012571 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 --- 0.00053 0.00068 0.00134 0.00354 0.01125 Eigenvalues --- 0.01253 0.01453 0.02848 0.02994 0.03449 Eigenvalues --- 0.04588 0.04841 0.06023 0.06192 0.06665 Eigenvalues --- 0.07627 0.08234 0.08785 0.08862 0.11714 Eigenvalues --- 0.13027 0.14216 0.15232 0.17125 0.17255 Eigenvalues --- 0.20255 0.21390 0.24097 0.30964 0.43231 Eigenvalues --- 0.51001 0.58304 0.58575 0.69752 0.74474 Eigenvalues --- 0.81591 0.82327 0.84095 0.95159 0.96737 Eigenvalues --- 1.48130 1.48150 Angle between quadratic step and forces= 64.83 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000002 -0.000002 -0.000007 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66780 0.00001 0.00000 0.00010 0.00010 -5.66770 Y1 -0.38388 0.00001 0.00000 0.00004 0.00006 -0.38382 Z1 -0.28406 -0.00001 0.00000 -0.00016 -0.00019 -0.28426 X2 -5.73949 0.00000 0.00000 0.00018 0.00018 -5.73931 Y2 -2.43651 0.00000 0.00000 0.00002 0.00004 -2.43647 Z2 -0.39701 0.00001 0.00000 -0.00005 -0.00009 -0.39710 X3 -7.41232 -0.00001 0.00000 -0.00007 -0.00006 -7.41238 Y3 0.61745 -0.00001 0.00000 -0.00017 -0.00014 0.61731 Z3 -0.69903 0.00000 0.00000 -0.00001 -0.00007 -0.69909 X4 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y4 0.83324 0.00000 0.00000 0.00005 0.00006 0.83330 Z4 0.34106 -0.00003 0.00000 -0.00003 -0.00005 0.34100 X5 -3.57222 0.00001 0.00000 0.00015 0.00015 -3.57207 Y5 2.89470 0.00000 0.00000 0.00005 0.00006 2.89476 Z5 0.42644 0.00001 0.00000 0.00032 0.00030 0.42674 X6 -1.05879 0.00001 0.00000 0.00005 0.00005 -1.05874 Y6 -0.40083 -0.00002 0.00000 0.00001 0.00001 -0.40082 Z6 0.92631 0.00003 0.00000 0.00011 0.00011 0.92642 X7 -1.27221 0.00000 0.00000 0.00001 -0.00001 -1.27222 Y7 -2.46436 0.00001 0.00000 0.00004 0.00004 -2.46432 Z7 0.88915 -0.00001 0.00000 0.00008 0.00007 0.88922 X8 -0.46063 0.00001 0.00000 0.00021 0.00019 -0.46045 Y8 0.10139 0.00000 0.00000 0.00011 0.00011 0.10150 Z8 2.85212 0.00000 0.00000 0.00003 0.00003 2.85214 X9 1.05879 -0.00001 0.00000 -0.00006 -0.00006 1.05874 Y9 0.40084 0.00002 0.00000 -0.00002 -0.00002 0.40082 Z9 -0.92633 -0.00003 0.00000 -0.00009 -0.00008 -0.92641 X10 0.46064 -0.00001 0.00000 -0.00021 -0.00019 0.46045 Y10 -0.10137 0.00000 0.00000 -0.00013 -0.00013 -0.10150 Z10 -2.85214 0.00000 0.00000 0.00000 0.00000 -2.85214 X11 1.27223 0.00000 0.00000 -0.00003 -0.00001 1.27222 Y11 2.46437 -0.00001 0.00000 -0.00005 -0.00005 2.46432 Z11 -0.88916 0.00001 0.00000 -0.00006 -0.00005 -0.88921 X12 3.55167 0.00002 0.00000 -0.00005 -0.00005 3.55162 Y12 -0.83324 0.00000 0.00000 -0.00005 -0.00006 -0.83330 Z12 -0.34109 0.00003 0.00000 0.00007 0.00009 -0.34100 X13 3.57223 -0.00001 0.00000 -0.00016 -0.00017 3.57207 Y13 -2.89470 0.00000 0.00000 -0.00005 -0.00006 -2.89476 Z13 -0.42652 -0.00001 0.00000 -0.00024 -0.00021 -0.42673 X14 5.66779 -0.00001 0.00000 -0.00009 -0.00009 5.66770 Y14 0.38387 -0.00002 0.00000 -0.00003 -0.00005 0.38382 Z14 0.28411 0.00001 0.00000 0.00011 0.00015 0.28426 X15 5.73946 0.00000 0.00000 -0.00015 -0.00015 5.73931 Y15 2.43649 0.00000 0.00000 -0.00001 -0.00003 2.43647 Z15 0.39713 -0.00001 0.00000 -0.00006 -0.00002 0.39711 X16 7.41230 0.00001 0.00000 0.00008 0.00008 7.41238 Y16 -0.61747 0.00001 0.00000 0.00018 0.00016 -0.61731 Z16 0.69909 0.00000 0.00000 -0.00005 0.00001 0.69910 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.405297D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C6H10|HW2413|24-No v-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-2.99927,-0.203142,-0.15032|H,-3.03720 6,-1.289344,-0.210091|H,-3.92243,0.326743,-0.369909|C,-1.87946,0.44092 9,0.18048|H,-1.890337,1.531808,0.225663|C,-0.560285,-0.21211,0.490183| H,-0.673226,-1.304081,0.470516|H,-0.243757,0.053652,1.509275|C,0.56029 ,0.212116,-0.490195|H,0.243759,-0.053642,-1.509287|H,0.673236,1.304086 ,-0.470523|C,1.879463,-0.44093,-0.180498|H,1.890345,-1.531808,-0.22570 7|C,2.999263,0.203137,0.150344|H,3.03719,1.289337,0.210151|H,3.922421, -0.326749,0.369943||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117117 |RMSD=5.627e-009|RMSF=1.257e-005|ZeroPoint=0.142497|Thermal=0.1498452| Dipole=-0.000001,-0.0000002,0.0000047|DipoleDeriv=-0.1430883,-0.060571 2,0.0644416,-0.021533,0.1052289,-0.0059325,0.0454395,0.005096,-0.28270 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minutes 36.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 13:20:19 2015.