Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6116. 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 06-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\anti4-631g 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; --------------- anti4-631g freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.76474 -0.57835 -0.0366 H -3.77337 -0.226 -0.09501 H -2.54642 -1.60904 -0.22348 H -1.98209 1.31147 0.46095 C -1.76377 0.28079 0.27407 C -0.3121 -0.22634 0.35815 C 0.65217 0.91148 -0.02545 C 2.10384 0.40436 0.05862 C 2.38035 -0.90105 -0.17807 H 3.38898 -1.2534 -0.11965 H 1.59003 -1.57938 -0.42336 H 2.89415 1.08269 0.30391 H 0.44421 1.23369 -1.02437 H 0.52147 1.7322 0.64853 H -0.10414 -0.54854 1.35706 H -0.18141 -1.04705 -0.31583 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 -2.764740 -0.578352 -0.036598 2 1 0 -3.773370 -0.225999 -0.095012 3 1 0 -2.546423 -1.609038 -0.223476 4 1 0 -1.982091 1.311473 0.460951 5 6 0 -1.763774 0.280786 0.274074 6 6 0 -0.312100 -0.226339 0.358146 7 6 0 0.652167 0.911484 -0.025452 8 6 0 2.103841 0.404360 0.058621 9 6 0 2.380348 -0.901048 -0.178068 10 1 0 3.388978 -1.253401 -0.119653 11 1 0 1.590034 -1.579381 -0.423360 12 1 0 2.894154 1.082693 0.303912 13 1 0 0.444209 1.233688 -1.024370 14 1 0 0.521473 1.732199 0.648527 15 1 0 -0.104142 -0.548543 1.357065 16 1 0 -0.181406 -1.047053 -0.315832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 H 2.105120 2.425200 3.052261 0.000000 5 C 1.355200 2.105120 2.105120 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 2.272510 1.540000 7 C 3.727598 4.569911 4.077159 2.708485 2.514809 8 C 4.967682 5.912914 5.075263 4.204707 3.875582 9 C 5.157138 6.191190 4.977588 4.932997 4.333003 10 H 6.191190 7.235703 5.946952 5.980306 5.390696 11 H 4.485053 5.541260 4.141390 4.679650 3.898034 12 H 5.907461 6.806445 6.092900 4.884134 4.726546 13 H 3.815302 4.558767 4.203142 2.845902 2.732978 14 H 4.075197 4.778395 4.619116 2.545589 2.732978 15 H 3.003658 3.959267 3.096368 2.790944 2.148263 16 H 2.640315 3.691218 2.432624 3.067328 2.148263 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 C 2.514809 1.540000 0.000000 9 C 2.827019 2.509019 1.355200 0.000000 10 H 3.870547 3.490808 2.105120 1.070000 0.000000 11 H 2.461624 2.691159 2.105120 1.070000 1.853294 12 H 3.463607 2.272510 1.070000 2.105120 2.425200 13 H 2.148263 1.070000 2.148263 3.003658 3.959267 14 H 2.148263 1.070000 2.148263 3.327561 4.210284 15 H 1.070000 2.148263 2.732978 2.941697 3.857384 16 H 1.070000 2.148263 2.732978 2.569607 3.581719 11 12 13 14 15 11 H 0.000000 12 H 3.052261 0.000000 13 H 3.096367 2.790944 0.000000 14 H 3.641061 2.483995 1.747303 0.000000 15 H 2.665103 3.572092 3.024610 2.468846 0.000000 16 H 1.852819 3.791962 2.468846 3.024610 1.747303 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 2.815414 0.501767 -0.137795 2 1 0 3.813678 0.140270 -0.270798 3 1 0 2.614248 1.551093 -0.195654 4 1 0 2.007024 -1.418722 0.161798 5 6 0 1.805857 -0.369396 0.103939 6 6 0 0.369104 0.150889 0.295363 7 6 0 -0.631633 -0.916169 -0.185793 8 6 0 -2.068387 -0.395883 0.005631 9 6 0 -2.323172 0.933132 -0.067649 10 1 0 -3.321436 1.294629 0.065354 11 1 0 -1.526075 1.620960 -0.258512 12 1 0 -2.865484 -1.083712 0.196492 13 1 0 -0.462157 -1.122656 -1.221911 14 1 0 -0.498164 -1.812576 0.383012 15 1 0 0.199628 0.357376 1.331481 16 1 0 0.235635 1.047297 -0.273442 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3617414 1.6285621 1.4529472 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 215.3561397287 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= 3.01D-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) = -234.595542596 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0096 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=19573711. 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= 6.35D+01 3.70D+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= 6.86D+00 6.49D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.65D-02 3.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.84D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.28D-08 2.50D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.29D-11 4.84D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 259 with 51 vectors. Isotropic polarizability for W= 0.000000 59.90 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 -- -10.18655 -10.18522 -10.18136 -10.17950 -10.17141 Alpha occ. eigenvalues -- -10.17128 -0.80848 -0.76035 -0.70256 -0.63509 Alpha occ. eigenvalues -- -0.56033 -0.54450 -0.47302 -0.46643 -0.43407 Alpha occ. eigenvalues -- -0.41778 -0.39262 -0.37426 -0.35804 -0.34184 Alpha occ. eigenvalues -- -0.32057 -0.24792 -0.24648 Alpha virt. eigenvalues -- 0.01763 0.02101 0.11468 0.11669 0.13118 Alpha virt. eigenvalues -- 0.14823 0.16124 0.16494 0.18715 0.19849 Alpha virt. eigenvalues -- 0.21161 0.24292 0.24520 0.28455 0.31349 Alpha virt. eigenvalues -- 0.35389 0.36428 0.49775 0.51805 0.54905 Alpha virt. eigenvalues -- 0.55591 0.56534 0.59225 0.60239 0.62171 Alpha virt. eigenvalues -- 0.65240 0.66942 0.67777 0.68384 0.68856 Alpha virt. eigenvalues -- 0.75342 0.75626 0.79513 0.86669 0.87140 Alpha virt. eigenvalues -- 0.88342 0.90051 0.91155 0.92487 0.95323 Alpha virt. eigenvalues -- 0.95672 0.97189 1.02142 1.03775 1.11347 Alpha virt. eigenvalues -- 1.11967 1.15222 1.25468 1.26521 1.29156 Alpha virt. eigenvalues -- 1.37663 1.46022 1.51380 1.63756 1.66812 Alpha virt. eigenvalues -- 1.69220 1.71787 1.78402 1.86253 1.90716 Alpha virt. eigenvalues -- 1.93374 1.95365 1.99727 2.02262 2.06541 Alpha virt. eigenvalues -- 2.11834 2.15042 2.18880 2.24238 2.28557 Alpha virt. eigenvalues -- 2.31105 2.35645 2.40363 2.45912 2.49934 Alpha virt. eigenvalues -- 2.58076 2.61131 2.74148 2.77007 2.84678 Alpha virt. eigenvalues -- 2.90015 4.10969 4.12575 4.21243 4.25524 Alpha virt. eigenvalues -- 4.36867 4.54636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025802 0.365893 0.371491 -0.047778 0.665611 -0.033798 2 H 0.365893 0.568494 -0.042182 -0.007363 -0.026031 0.004964 3 H 0.371491 -0.042182 0.571969 0.006134 -0.035639 -0.013600 4 H -0.047778 -0.007363 0.006134 0.597742 0.370946 -0.055038 5 C 0.665611 -0.026031 -0.035639 0.370946 4.827557 0.371236 6 C -0.033798 0.004964 -0.013600 -0.055038 0.371236 5.022981 7 C 0.001736 -0.000162 0.000262 -0.002566 -0.039963 0.375762 8 C -0.000126 0.000002 0.000000 0.000096 0.004677 -0.042533 9 C -0.000014 0.000000 -0.000009 0.000000 0.000918 -0.011867 10 H 0.000000 0.000000 0.000000 0.000000 -0.000014 0.000211 11 H -0.000015 -0.000001 -0.000008 0.000001 -0.000077 0.002559 12 H 0.000002 0.000000 0.000000 -0.000005 -0.000099 0.003378 13 H 0.000448 -0.000019 0.000019 0.000294 0.001143 -0.037533 14 H 0.000193 0.000006 0.000008 0.003664 -0.004140 -0.037660 15 H -0.003588 -0.000194 0.000671 0.001573 -0.033365 0.376203 16 H -0.006635 0.000083 0.005644 0.004311 -0.034931 0.377677 7 8 9 10 11 12 1 C 0.001736 -0.000126 -0.000014 0.000000 -0.000015 0.000002 2 H -0.000162 0.000002 0.000000 0.000000 -0.000001 0.000000 3 H 0.000262 0.000000 -0.000009 0.000000 -0.000008 0.000000 4 H -0.002566 0.000096 0.000000 0.000000 0.000001 -0.000005 5 C -0.039963 0.004677 0.000918 -0.000014 -0.000077 -0.000099 6 C 0.375762 -0.042533 -0.011867 0.000211 0.002559 0.003378 7 C 5.035607 0.368514 -0.044188 0.005591 -0.014711 -0.045976 8 C 0.368514 4.844245 0.678678 -0.029258 -0.041043 0.367427 9 C -0.044188 0.678678 5.015311 0.367389 0.371892 -0.047084 10 H 0.005591 -0.029258 0.367389 0.567630 -0.040343 -0.007147 11 H -0.014711 -0.041043 0.371892 -0.040343 0.570117 0.006134 12 H -0.045976 0.367427 -0.047084 -0.007147 0.006134 0.595842 13 H 0.370537 -0.028970 -0.005421 -0.000177 0.000755 0.002523 14 H 0.373213 -0.034140 0.004019 -0.000158 0.000208 -0.003874 15 H -0.042003 0.000426 0.001278 -0.000101 0.000129 0.000232 16 H -0.034945 -0.007211 -0.001145 0.000085 0.005050 -0.000126 13 14 15 16 1 C 0.000448 0.000193 -0.003588 -0.006635 2 H -0.000019 0.000006 -0.000194 0.000083 3 H 0.000019 0.000008 0.000671 0.005644 4 H 0.000294 0.003664 0.001573 0.004311 5 C 0.001143 -0.004140 -0.033365 -0.034931 6 C -0.037533 -0.037660 0.376203 0.377677 7 C 0.370537 0.373213 -0.042003 -0.034945 8 C -0.028970 -0.034140 0.000426 -0.007211 9 C -0.005421 0.004019 0.001278 -0.001145 10 H -0.000177 -0.000158 -0.000101 0.000085 11 H 0.000755 0.000208 0.000129 0.005050 12 H 0.002523 -0.003874 0.000232 -0.000126 13 H 0.571965 -0.038288 0.006037 -0.006119 14 H -0.038288 0.594155 -0.005953 0.005738 15 H 0.006037 -0.005953 0.571370 -0.036728 16 H -0.006119 0.005738 -0.036728 0.575990 Mulliken charges: 1 1 C -0.339222 2 H 0.136509 3 H 0.135240 4 H 0.127989 5 C -0.067828 6 C -0.302941 7 C -0.306708 8 C -0.080787 9 C -0.329757 10 H 0.136290 11 H 0.139352 12 H 0.128773 13 H 0.162807 14 H 0.143009 15 H 0.164013 16 H 0.153262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067473 5 C 0.060161 6 C 0.014334 7 C -0.000893 8 C 0.047986 9 C -0.054116 APT charges: 1 1 C -0.125386 2 H 0.015196 3 H 0.027607 4 H 0.001986 5 C 0.056487 6 C 0.088309 7 C 0.099522 8 C 0.054076 9 C -0.143412 10 H 0.021555 11 H 0.041384 12 H -0.011319 13 H -0.030666 14 H -0.036471 15 H -0.036545 16 H -0.022323 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082584 5 C 0.058473 6 C 0.029441 7 C 0.032385 8 C 0.042757 9 C -0.080473 Electronic spatial extent (au): = 834.6054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= -0.3328 Z= 0.0530 Tot= 0.3628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0648 YY= -35.7536 ZZ= -40.3201 XY= 0.1866 XZ= -0.6870 YZ= -0.5742 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0186 YY= 2.2926 ZZ= -2.2740 XY= 0.1866 XZ= -0.6870 YZ= -0.5742 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2211 YYY= 0.0405 ZZZ= 0.5530 XYY= 0.2951 XXY= -2.1961 XXZ= 0.2825 XZZ= -0.4199 YZZ= -1.2398 YYZ= -0.0662 XYZ= -0.1259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -859.5842 YYYY= -172.8640 ZZZZ= -61.4160 XXXY= -5.3315 XXXZ= -14.7820 YYYX= 1.2018 YYYZ= -2.8206 ZZZX= 0.4045 ZZZY= 0.9782 XXYY= -171.1914 XXZZ= -180.3668 YYZZ= -40.8629 XXYZ= -1.6914 YYXZ= -0.6278 ZZXY= 1.1892 N-N= 2.153561397287D+02 E-N=-9.728439457411D+02 KE= 2.323725400076D+02 Exact polarizability: 79.043 1.033 65.749 -4.590 -2.483 34.899 Approx polarizability: 94.993 4.681 106.296 -7.389 -5.842 50.760 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 --- -276.4265 -190.8673 -176.7133 -79.0239 -53.7365 -0.0002 Low frequencies --- 0.0003 0.0005 16.3279 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1320858 0.9611373 7.2060364 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 -- -261.0863 -179.2675 -114.4725 Red. masses -- 1.3855 1.4101 1.9203 Frc consts -- 0.0556 0.0267 0.0148 IR Inten -- 0.3432 0.1516 0.3463 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.02 0.02 0.09 0.05 -0.02 0.12 2 1 0.02 -0.01 0.08 -0.01 0.00 -0.12 0.07 -0.04 0.36 3 1 0.02 0.00 0.02 0.10 0.06 0.60 0.07 -0.02 0.02 4 1 -0.02 0.00 -0.01 -0.08 -0.05 -0.66 -0.02 0.00 0.13 5 6 0.00 0.00 -0.01 -0.01 -0.01 -0.13 0.00 0.00 0.01 6 6 -0.01 0.04 -0.10 0.00 0.00 -0.01 -0.01 0.05 -0.20 7 6 0.00 -0.03 0.07 -0.01 -0.02 0.08 -0.02 0.00 -0.09 8 6 -0.01 -0.01 -0.08 -0.01 0.01 0.03 0.00 -0.02 0.10 9 6 0.01 0.01 0.09 0.00 0.00 -0.06 -0.02 -0.02 0.05 10 1 -0.02 -0.03 -0.08 0.00 0.01 -0.07 0.02 0.00 0.30 11 1 0.07 0.06 0.52 -0.01 -0.02 -0.18 -0.06 -0.05 -0.27 12 1 -0.08 -0.05 -0.51 0.00 0.03 0.15 0.06 0.00 0.45 13 1 0.03 -0.29 0.13 0.00 -0.14 0.10 -0.14 0.02 -0.11 14 1 -0.04 0.10 0.29 -0.03 0.04 0.18 0.07 0.00 -0.11 15 1 -0.01 0.27 -0.15 0.08 0.03 0.00 -0.10 0.28 -0.26 16 1 0.02 -0.09 -0.31 -0.04 -0.01 -0.02 0.05 -0.07 -0.41 4 5 6 A A A Frequencies -- 153.7005 345.6772 418.8816 Red. masses -- 2.5271 2.8738 1.5847 Frc consts -- 0.0352 0.2023 0.1638 IR Inten -- 0.3891 0.5651 7.9356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.17 0.03 0.15 0.05 0.03 0.10 0.00 -0.01 2 1 -0.01 0.44 0.13 0.23 0.15 0.34 0.03 -0.27 0.14 3 1 -0.41 0.11 -0.05 0.05 0.01 -0.18 0.36 0.04 -0.15 4 1 0.24 0.01 0.10 0.30 0.01 0.19 -0.03 0.14 0.09 5 6 0.04 -0.04 -0.01 0.18 -0.03 -0.07 -0.03 0.13 -0.03 6 6 0.00 -0.17 -0.05 0.10 -0.11 -0.03 -0.07 -0.02 0.01 7 6 -0.06 -0.13 0.00 -0.08 0.01 0.04 -0.02 -0.09 -0.02 8 6 0.00 0.06 0.01 -0.11 0.06 0.03 -0.01 0.00 -0.09 9 6 0.16 0.09 0.00 -0.24 0.03 -0.03 0.02 0.02 0.03 10 1 0.21 0.23 0.07 -0.31 -0.09 -0.18 0.08 0.04 0.37 11 1 0.22 0.00 -0.10 -0.27 0.11 0.08 -0.03 0.02 -0.16 12 1 -0.08 0.19 0.12 -0.08 -0.01 -0.10 0.00 0.07 0.17 13 1 -0.10 -0.24 0.02 -0.20 -0.03 0.03 0.10 -0.39 0.07 14 1 -0.18 -0.10 0.08 -0.18 -0.01 0.03 -0.14 0.07 0.27 15 1 -0.01 -0.13 -0.06 0.28 -0.25 0.03 -0.06 -0.29 0.07 16 1 -0.01 -0.19 -0.07 0.03 -0.01 0.14 -0.20 0.10 0.23 7 8 9 A A A Frequencies -- 440.4870 502.7605 549.6124 Red. masses -- 1.6818 1.7842 2.0938 Frc consts -- 0.1923 0.2657 0.3727 IR Inten -- 2.8362 7.1764 4.8092 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.01 -0.09 -0.03 0.06 0.01 0.01 -0.01 2 1 0.03 -0.17 0.18 0.03 0.07 0.63 0.07 0.17 0.03 3 1 0.26 0.04 -0.07 -0.19 -0.06 -0.21 -0.14 -0.02 -0.02 4 1 0.00 0.10 0.03 -0.12 -0.02 0.24 0.06 -0.05 0.04 5 6 -0.02 0.10 -0.05 -0.10 -0.04 -0.17 0.06 -0.06 -0.02 6 6 -0.05 -0.01 -0.01 0.01 0.04 -0.03 0.06 0.08 0.03 7 6 -0.07 -0.03 0.01 0.05 0.06 0.03 -0.07 0.12 0.01 8 6 -0.07 -0.05 0.12 0.08 0.00 0.03 -0.19 -0.10 -0.09 9 6 0.11 -0.02 -0.03 0.03 -0.02 -0.01 0.05 -0.07 0.01 10 1 0.13 0.17 -0.48 -0.01 -0.09 -0.12 0.26 0.39 0.28 11 1 0.28 -0.17 0.21 -0.01 0.03 0.01 0.31 -0.41 -0.15 12 1 -0.19 -0.01 -0.23 0.09 -0.03 -0.03 -0.12 -0.13 0.10 13 1 -0.26 0.28 -0.09 0.04 -0.07 0.06 0.08 -0.05 0.07 14 1 0.10 -0.17 -0.27 0.14 0.14 0.15 -0.02 0.22 0.16 15 1 0.02 -0.06 0.02 0.25 -0.28 0.08 0.14 0.04 0.05 16 1 -0.10 0.01 0.04 -0.04 0.22 0.27 0.25 0.16 0.10 10 11 12 A A A Frequencies -- 676.4766 834.5375 839.0095 Red. masses -- 1.4103 1.4227 1.3938 Frc consts -- 0.3802 0.5838 0.5781 IR Inten -- 8.3394 17.8087 51.1961 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.01 0.17 0.02 0.00 0.04 2 1 0.04 -0.02 0.30 -0.11 -0.05 -0.65 0.00 0.02 -0.16 3 1 0.05 0.01 -0.09 -0.11 -0.06 -0.65 -0.06 -0.03 -0.20 4 1 0.04 0.02 0.06 -0.03 0.00 -0.03 0.00 -0.01 0.01 5 6 -0.02 0.00 -0.09 -0.01 0.00 -0.06 0.01 -0.01 -0.02 6 6 -0.01 -0.02 0.09 0.00 0.00 -0.01 -0.01 0.01 0.01 7 6 0.01 -0.03 0.09 -0.01 0.00 0.02 0.00 -0.01 0.00 8 6 -0.01 0.00 -0.09 0.00 0.00 0.01 -0.01 0.00 -0.06 9 6 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.02 0.02 0.17 10 1 0.03 -0.01 0.28 0.04 0.00 0.20 -0.11 -0.05 -0.66 11 1 -0.04 0.04 -0.06 0.02 0.03 0.16 -0.10 -0.07 -0.64 12 1 -0.01 0.05 0.09 0.00 0.01 0.02 -0.01 0.00 0.00 13 1 0.24 0.41 0.04 -0.03 0.05 0.01 0.10 0.00 0.02 14 1 -0.10 -0.27 -0.27 0.01 -0.03 -0.02 -0.03 -0.01 0.01 15 1 0.19 0.43 0.04 0.09 -0.01 0.00 0.00 0.08 0.00 16 1 -0.13 -0.26 -0.27 -0.05 0.01 0.01 -0.03 -0.02 -0.03 13 14 15 A A A Frequencies -- 875.1271 890.3893 935.9191 Red. masses -- 1.9555 2.4143 1.0869 Frc consts -- 0.8824 1.1277 0.5609 IR Inten -- 0.5613 1.5522 5.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 2 1 0.31 0.49 -0.04 0.13 0.27 -0.05 -0.08 -0.04 -0.38 3 1 -0.37 -0.12 0.08 -0.28 -0.09 0.09 0.07 0.04 0.50 4 1 -0.16 -0.10 0.06 -0.26 -0.04 0.11 0.05 0.06 0.71 5 6 0.08 -0.05 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.06 6 6 -0.14 0.12 0.03 0.00 0.09 0.00 0.03 0.01 -0.02 7 6 -0.12 -0.02 0.01 0.20 -0.19 -0.04 -0.02 -0.01 0.02 8 6 0.05 -0.02 -0.01 -0.14 0.01 0.03 0.00 0.00 0.00 9 6 0.09 -0.03 -0.02 -0.09 0.10 0.00 0.01 -0.01 0.00 10 1 -0.02 -0.37 0.09 0.00 0.37 -0.04 0.01 -0.05 0.09 11 1 -0.14 0.24 0.04 0.05 -0.03 0.11 -0.04 0.02 -0.12 12 1 -0.09 0.15 0.01 -0.27 0.15 0.05 -0.04 0.01 -0.12 13 1 -0.14 0.04 -0.01 0.29 -0.04 -0.05 -0.07 0.03 0.00 14 1 -0.03 -0.03 -0.03 0.44 -0.16 -0.05 -0.01 -0.04 -0.04 15 1 -0.15 0.00 0.05 -0.02 -0.07 0.03 0.14 -0.04 0.00 16 1 -0.21 0.14 0.09 -0.18 0.09 0.05 -0.03 0.01 0.00 16 17 18 A A A Frequencies -- 942.0483 969.9065 1021.6216 Red. masses -- 1.0681 1.8402 1.4072 Frc consts -- 0.5585 1.0199 0.8653 IR Inten -- 15.6595 0.3533 2.4903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.00 -0.01 -0.04 0.04 0.02 2 1 0.02 0.02 0.07 -0.09 -0.10 0.06 -0.12 -0.22 0.06 3 1 -0.03 -0.01 -0.08 0.01 0.01 -0.03 0.23 0.08 -0.08 4 1 -0.04 -0.01 -0.15 -0.16 0.00 -0.23 0.43 0.01 0.03 5 6 0.00 0.00 0.02 -0.02 0.04 0.09 0.03 -0.07 -0.06 6 6 0.00 0.00 -0.01 0.16 0.06 -0.08 -0.02 0.05 0.08 7 6 0.01 -0.01 0.01 -0.05 -0.07 0.07 0.00 -0.03 -0.08 8 6 0.01 0.01 0.07 -0.05 -0.02 -0.09 -0.05 -0.01 0.05 9 6 -0.01 0.01 -0.01 0.06 0.00 0.02 0.04 0.00 -0.02 10 1 0.06 0.04 0.38 -0.06 -0.35 0.07 -0.07 -0.31 0.02 11 1 -0.08 -0.04 -0.50 -0.17 0.24 -0.04 -0.13 0.21 0.00 12 1 -0.12 -0.06 -0.72 -0.27 0.29 0.14 -0.34 0.29 -0.05 13 1 -0.08 0.02 -0.01 -0.28 0.14 -0.02 0.17 -0.15 -0.02 14 1 0.05 -0.03 -0.02 0.17 -0.18 -0.16 0.24 0.13 0.12 15 1 0.00 0.00 0.00 0.39 -0.15 0.00 -0.15 0.18 0.03 16 1 -0.02 0.01 0.02 0.08 0.19 0.15 0.29 0.02 -0.04 19 20 21 A A A Frequencies -- 1045.0191 1125.2245 1151.9184 Red. masses -- 2.2000 1.5788 1.5270 Frc consts -- 1.4156 1.1777 1.1938 IR Inten -- 0.1352 7.1944 0.3039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 -0.02 -0.01 -0.04 0.01 0.00 2 1 0.05 0.09 0.06 0.07 0.11 -0.06 -0.09 -0.13 -0.02 3 1 -0.15 -0.05 -0.06 -0.11 -0.04 0.05 0.13 0.04 0.02 4 1 -0.38 0.01 0.03 -0.27 0.01 0.00 0.29 -0.03 -0.08 5 6 -0.06 0.06 -0.03 -0.03 0.06 0.04 0.06 -0.06 0.06 6 6 0.18 0.08 0.13 0.00 -0.12 -0.04 -0.08 0.10 -0.06 7 6 -0.09 -0.10 -0.15 0.02 0.10 -0.05 -0.06 -0.07 -0.03 8 6 0.04 0.02 0.07 -0.07 -0.01 0.07 0.05 0.01 0.04 9 6 -0.02 -0.03 -0.01 0.06 -0.03 -0.02 -0.02 0.01 0.00 10 1 -0.02 0.00 -0.09 -0.03 -0.27 -0.02 0.03 0.17 -0.05 11 1 0.05 -0.08 0.05 -0.08 0.14 0.02 0.04 -0.07 0.04 12 1 0.04 -0.03 -0.07 -0.26 0.17 -0.04 0.13 -0.11 -0.06 13 1 -0.01 -0.33 -0.09 0.64 0.04 0.07 0.44 0.07 0.02 14 1 -0.61 -0.07 0.03 -0.13 0.17 0.09 -0.21 -0.09 -0.04 15 1 0.14 0.33 0.07 0.31 -0.02 -0.01 0.64 -0.02 0.08 16 1 0.19 -0.05 -0.09 -0.19 -0.16 -0.07 -0.19 0.18 0.10 22 23 24 A A A Frequencies -- 1232.8517 1261.4810 1286.8226 Red. masses -- 1.3773 1.2351 1.3877 Frc consts -- 1.2333 1.1581 1.3539 IR Inten -- 2.2763 2.8594 0.5238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.01 0.01 0.02 0.00 0.01 -0.12 0.01 2 1 -0.10 -0.16 0.05 0.00 0.01 0.01 0.06 0.08 -0.02 3 1 0.06 0.03 -0.02 0.06 0.03 -0.01 -0.40 -0.20 0.09 4 1 0.07 -0.05 -0.01 -0.11 -0.03 0.03 0.72 0.25 -0.13 5 6 0.06 -0.05 -0.01 -0.01 -0.01 -0.02 -0.05 0.11 0.00 6 6 0.05 0.07 -0.02 0.05 0.01 -0.06 0.00 0.00 -0.02 7 6 0.10 0.04 0.01 -0.08 -0.04 0.06 0.02 0.01 0.01 8 6 -0.05 -0.01 0.02 0.04 0.02 0.01 0.03 0.02 0.00 9 6 0.03 -0.04 0.00 -0.02 -0.01 0.00 -0.02 -0.04 0.01 10 1 0.03 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 11 1 -0.04 0.05 0.01 0.06 -0.10 0.01 0.06 -0.14 0.01 12 1 -0.15 0.11 0.01 -0.04 0.09 -0.04 -0.16 0.24 0.00 13 1 -0.10 -0.01 -0.01 0.57 0.26 0.11 0.00 0.04 0.00 14 1 -0.62 -0.11 -0.06 -0.11 -0.13 -0.08 -0.16 -0.04 -0.02 15 1 -0.33 -0.17 -0.03 -0.55 -0.20 -0.11 -0.02 -0.02 -0.02 16 1 -0.57 -0.03 -0.02 0.31 0.17 0.12 0.09 0.05 0.03 25 26 27 A A A Frequencies -- 1290.1123 1322.9823 1417.5522 Red. masses -- 1.4103 1.4492 1.2356 Frc consts -- 1.3830 1.4945 1.4629 IR Inten -- 2.3937 2.7679 4.0702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.00 2 1 -0.01 -0.03 0.02 -0.06 -0.13 0.04 0.23 0.61 -0.09 3 1 -0.17 -0.08 0.03 -0.10 -0.03 0.01 0.55 0.09 -0.09 4 1 0.27 0.09 -0.05 0.01 0.00 0.00 0.21 0.01 -0.04 5 6 0.00 0.04 -0.01 0.03 0.01 0.00 -0.11 -0.04 0.02 6 6 0.07 0.02 0.00 0.10 0.00 0.03 0.04 0.01 0.00 7 6 -0.05 -0.02 0.00 -0.13 0.02 -0.03 -0.01 0.02 0.00 8 6 -0.08 -0.05 0.02 0.09 0.00 -0.02 0.02 -0.05 0.00 9 6 0.07 0.09 -0.02 -0.04 -0.03 0.01 -0.01 0.00 0.00 10 1 -0.01 -0.10 0.01 0.06 0.25 -0.03 0.08 0.27 -0.04 11 1 -0.17 0.37 -0.01 0.02 -0.11 0.01 -0.18 0.21 0.01 12 1 0.39 -0.62 -0.02 -0.12 0.25 -0.01 -0.07 0.06 0.01 13 1 0.18 0.00 0.03 0.11 -0.02 0.02 0.00 -0.05 0.01 14 1 0.12 0.00 -0.01 0.51 0.18 0.09 -0.03 -0.01 -0.04 15 1 -0.20 -0.05 -0.03 -0.12 -0.02 0.00 0.00 -0.05 0.00 16 1 -0.19 -0.03 -0.01 -0.62 -0.19 -0.10 -0.08 -0.04 -0.04 28 29 30 A A A Frequencies -- 1431.0548 1458.7514 1464.8629 Red. masses -- 1.2289 1.0655 1.0938 Frc consts -- 1.4828 1.3359 1.3829 IR Inten -- 0.9963 0.0719 3.5495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 2 1 0.08 0.24 -0.03 -0.02 -0.07 0.01 0.01 0.04 -0.01 3 1 0.24 0.04 -0.04 -0.07 -0.01 0.01 0.05 0.01 0.00 4 1 0.10 0.00 -0.02 -0.04 0.00 -0.01 0.02 0.00 0.01 5 6 -0.03 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.02 0.03 0.01 -0.01 0.04 0.02 0.02 -0.05 -0.02 7 6 0.00 -0.04 -0.01 0.01 -0.04 -0.02 0.01 -0.05 -0.02 8 6 -0.05 0.11 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 10 1 -0.16 -0.53 0.08 0.05 0.16 -0.02 0.02 0.02 -0.01 11 1 0.37 -0.45 -0.01 -0.13 0.15 -0.01 -0.03 0.03 0.01 12 1 0.14 -0.11 -0.02 -0.02 0.01 0.00 0.02 -0.02 0.00 13 1 -0.01 0.14 -0.05 -0.08 0.47 -0.12 -0.09 0.45 -0.13 14 1 0.10 0.08 0.14 -0.13 0.22 0.42 -0.09 0.23 0.42 15 1 0.01 -0.17 0.05 0.06 -0.43 0.11 -0.07 0.48 -0.13 16 1 -0.19 -0.11 -0.16 0.20 -0.20 -0.39 -0.16 0.22 0.44 31 32 33 A A A Frequencies -- 1628.1221 1633.6392 3285.9460 Red. masses -- 4.1099 3.4559 1.0564 Frc consts -- 6.4188 5.4340 6.7204 IR Inten -- 8.6688 10.7741 2.3360 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.22 -0.06 -0.06 -0.04 0.01 0.00 0.00 0.00 2 1 0.06 -0.48 0.03 -0.02 0.09 0.00 0.04 -0.02 0.00 3 1 -0.53 0.10 0.08 0.10 -0.02 -0.02 -0.01 0.05 0.00 4 1 0.34 -0.11 -0.05 -0.08 0.02 0.01 0.00 0.00 0.00 5 6 -0.31 -0.19 0.07 0.06 0.04 -0.02 0.00 0.00 0.00 6 6 0.05 0.02 -0.01 -0.02 0.00 0.01 -0.01 0.04 0.02 7 6 0.01 -0.01 0.00 0.00 -0.04 0.00 0.01 -0.04 -0.02 8 6 -0.03 0.08 0.00 -0.11 0.31 -0.01 0.00 0.00 0.00 9 6 0.02 -0.08 0.00 0.07 -0.31 0.02 0.00 -0.01 0.00 10 1 0.07 0.06 -0.02 0.32 0.34 -0.08 -0.10 0.03 0.01 11 1 -0.10 0.05 0.01 -0.49 0.32 0.04 0.11 0.09 -0.02 12 1 0.08 -0.04 -0.01 0.30 -0.12 -0.04 -0.03 -0.03 0.01 13 1 0.00 -0.04 0.00 0.07 -0.07 0.02 -0.08 0.08 0.48 14 1 0.03 -0.03 -0.03 0.21 -0.07 -0.09 -0.06 0.39 -0.26 15 1 0.04 0.00 0.00 -0.02 -0.01 0.01 0.08 -0.09 -0.49 16 1 -0.14 0.02 0.03 0.12 0.00 -0.03 0.06 -0.40 0.27 34 35 36 A A A Frequencies -- 3292.1370 3306.9377 3312.3921 Red. masses -- 1.0565 1.0522 1.0530 Frc consts -- 6.7462 6.7798 6.8073 IR Inten -- 27.7942 8.7351 10.5271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 0.00 2 1 0.07 -0.03 -0.01 0.65 -0.24 -0.09 -0.05 0.02 0.01 3 1 -0.02 0.07 0.00 -0.14 0.67 -0.04 0.01 -0.05 0.00 4 1 -0.01 0.05 0.00 -0.02 0.11 -0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.04 0.02 0.00 -0.01 0.00 0.00 0.01 0.02 7 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.06 0.00 10 1 -0.07 0.02 0.01 0.07 -0.02 -0.01 0.66 -0.23 -0.09 11 1 0.08 0.07 -0.02 -0.06 -0.05 0.01 -0.49 -0.40 0.11 12 1 0.04 0.03 -0.01 -0.01 -0.01 0.00 -0.10 -0.09 0.03 13 1 0.08 -0.09 -0.50 0.00 0.00 0.02 0.00 0.00 0.02 14 1 0.06 -0.42 0.28 0.00 0.02 -0.01 0.00 0.00 0.00 15 1 0.07 -0.08 -0.46 -0.01 0.01 0.08 0.04 -0.04 -0.24 16 1 0.06 -0.38 0.25 -0.01 0.06 -0.04 0.01 -0.06 0.04 37 38 39 A A A Frequencies -- 3345.5440 3353.7339 3355.0524 Red. masses -- 1.1049 1.0916 1.0932 Frc consts -- 7.2861 7.2342 7.2503 IR Inten -- 2.9560 8.0040 18.2660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 -0.01 0.00 0.03 -0.15 0.01 -0.01 0.04 0.00 4 1 -0.02 0.11 -0.01 -0.17 0.91 -0.05 0.04 -0.22 0.01 5 6 0.00 -0.01 0.00 0.01 -0.08 0.00 0.00 0.02 0.00 6 6 0.00 0.02 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.02 7 6 0.00 -0.03 0.06 0.00 0.00 -0.02 0.00 -0.02 0.02 8 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.05 -0.05 0.01 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.07 -0.03 -0.01 0.03 -0.01 0.00 0.06 -0.02 -0.01 11 1 0.03 0.03 -0.01 -0.04 -0.03 0.01 -0.12 -0.10 0.03 12 1 -0.28 -0.24 0.07 0.17 0.15 -0.04 0.65 0.56 -0.16 13 1 0.09 -0.10 -0.50 -0.02 0.03 0.14 0.03 -0.04 -0.16 14 1 -0.06 0.43 -0.27 0.01 -0.06 0.04 -0.04 0.21 -0.13 15 1 -0.06 0.08 0.37 -0.02 0.02 0.12 -0.02 0.03 0.13 16 1 0.05 -0.34 0.21 0.01 -0.10 0.06 0.03 -0.17 0.10 40 41 42 A A A Frequencies -- 3365.8616 3417.5794 3420.7923 Red. masses -- 1.1081 1.1200 1.1185 Frc consts -- 7.3967 7.7076 7.7118 IR Inten -- 36.9079 20.2608 15.0239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 -0.08 0.00 -0.01 0.01 0.00 2 1 0.03 -0.01 0.00 -0.66 0.23 0.09 0.06 -0.02 -0.01 3 1 0.01 -0.05 0.00 -0.12 0.68 -0.04 0.01 -0.06 0.00 4 1 -0.04 0.22 -0.01 -0.02 0.12 -0.01 0.00 -0.02 0.00 5 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.07 0.00 0.00 0.00 0.00 0.01 -0.01 7 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.10 0.02 -0.02 10 1 -0.11 0.04 0.01 -0.06 0.02 0.01 -0.62 0.23 0.08 11 1 -0.01 -0.01 0.00 -0.05 -0.04 0.01 -0.53 -0.46 0.12 12 1 0.05 0.04 -0.01 -0.01 -0.01 0.00 -0.08 -0.07 0.02 13 1 0.06 -0.08 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.37 -0.23 0.00 0.00 0.00 0.00 -0.01 0.01 15 1 0.08 -0.10 -0.50 0.00 0.00 -0.01 -0.01 0.01 0.03 16 1 -0.07 0.46 -0.29 0.00 0.01 -0.01 0.02 -0.09 0.05 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 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 -- 174.173541108.180771242.12439 X 0.99999 -0.00073 -0.00341 Y 0.00070 0.99998 -0.00665 Z 0.00342 0.00665 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49728 0.07816 0.06973 Rotational constants (GHZ): 10.36174 1.62856 1.45295 3 imaginary frequencies ignored. Zero-point vibrational energy 374446.3 (Joules/Mol) 89.49480 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 221.14 497.35 602.68 633.76 723.36 (Kelvin) 790.77 973.30 1200.71 1207.15 1259.11 1281.07 1346.58 1355.40 1395.48 1469.88 1503.55 1618.94 1657.35 1773.80 1814.99 1851.45 1856.18 1903.47 2039.54 2058.97 2098.82 2107.61 2342.50 2350.44 4727.74 4736.64 4757.94 4765.79 4813.49 4825.27 4827.17 4842.72 4917.13 4921.75 Zero-point correction= 0.142619 (Hartree/Particle) Thermal correction to Energy= 0.148139 Thermal correction to Enthalpy= 0.149083 Thermal correction to Gibbs Free Energy= 0.113607 Sum of electronic and zero-point Energies= -234.452924 Sum of electronic and thermal Energies= -234.447404 Sum of electronic and thermal Enthalpies= -234.446459 Sum of electronic and thermal Free Energies= -234.481935 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.959 21.496 74.665 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.975 Vibrational 91.181 15.534 8.561 Vibration 1 0.619 1.899 2.626 Vibration 2 0.724 1.584 1.186 Vibration 3 0.782 1.429 0.896 Vibration 4 0.800 1.382 0.825 Vibration 5 0.858 1.244 0.651 Vibration 6 0.905 1.141 0.545 Q Log10(Q) Ln(Q) Total Bot 0.555000D-52 -52.255707 -120.323212 Total V=0 0.220984D+14 13.344361 30.726526 Vib (Bot) 0.108335D-64 -64.965230 -149.587970 Vib (Bot) 1 0.131782D+01 0.119857 0.275980 Vib (Bot) 2 0.535225D+00 -0.271464 -0.625069 Vib (Bot) 3 0.419544D+00 -0.377222 -0.868586 Vib (Bot) 4 0.392302D+00 -0.406379 -0.935722 Vib (Bot) 5 0.326100D+00 -0.486650 -1.120552 Vib (Bot) 6 0.285639D+00 -0.544182 -1.253025 Vib (V=0) 0.431358D+01 0.634838 1.461769 Vib (V=0) 1 0.190949D+01 0.280917 0.646835 Vib (V=0) 2 0.123244D+01 0.090765 0.208994 Vib (V=0) 3 0.115270D+01 0.061716 0.142107 Vib (V=0) 4 0.113553D+01 0.055199 0.127101 Vib (V=0) 5 0.109694D+01 0.040184 0.092527 Vib (V=0) 6 0.107584D+01 0.031747 0.073100 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.175277D+06 5.243725 12.074124 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023978333 0.031758264 0.008830746 2 1 -0.012992266 -0.000695465 -0.001276920 3 1 -0.001550992 -0.012183765 -0.003275791 4 1 0.000061324 0.013091047 0.003796630 5 6 -0.004538725 -0.048185849 -0.009805644 6 6 -0.026684872 0.043983515 -0.009103666 7 6 0.026858383 -0.032192588 0.013923429 8 6 -0.019755676 -0.030968466 -0.011933762 9 6 0.002043136 0.038191477 0.007942087 10 1 0.009847314 -0.007655764 -0.000879671 11 1 -0.000284723 -0.011011188 -0.002496720 12 1 0.008524633 0.009958593 0.002307156 13 1 -0.004616917 0.009678802 -0.016373851 14 1 -0.003316881 0.016102010 0.008812511 15 1 0.005905214 -0.006976935 0.016326486 16 1 -0.003477286 -0.012893687 -0.006793022 ------------------------------------------------------------------- Cartesian Forces: Max 0.048185849 RMS 0.017129312 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 --- -0.00366 -0.00176 -0.00063 0.00241 0.01010 Eigenvalues --- 0.01171 0.01594 0.02048 0.02749 0.02870 Eigenvalues --- 0.03933 0.04132 0.04869 0.05429 0.05870 Eigenvalues --- 0.06935 0.07296 0.07604 0.08446 0.11117 Eigenvalues --- 0.11573 0.13274 0.14595 0.17502 0.18668 Eigenvalues --- 0.20198 0.21111 0.24487 0.30270 0.44445 Eigenvalues --- 0.50318 0.58090 0.67305 0.79649 0.81987 Eigenvalues --- 0.87487 0.90894 0.99680 1.04717 1.07983 Eigenvalues --- 1.36528 1.37020 Eigenvalue 1 is -3.66D-03 should be greater than 0.000000 Eigenvector: Z11 Z12 Z16 Y15 Y13 1 0.49891 -0.42326 -0.35176 -0.27108 0.26547 Z14 Z15 Z6 Z13 Z9 1 0.26034 -0.22951 -0.15192 0.14990 0.13695 Eigenvalue 2 is -1.76D-03 should be greater than 0.000000 Eigenvector: Z4 Z3 Z11 Z12 Z14 1 0.59784 -0.56157 0.29071 -0.25887 -0.15814 Y3 Z5 Y13 Y4 Z13 1 0.13424 0.13054 -0.11880 -0.11292 -0.10762 Eigenvalue 3 is -6.35D-04 should be greater than 0.000000 Eigenvector: Z2 Z16 Z12 Z10 Z15 1 0.39140 -0.37798 0.35865 0.33176 -0.29888 Y15 Z14 Z6 Z13 Z11 1 -0.21955 -0.21438 -0.21428 -0.19179 -0.14325 Quadratic step=1.862D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.442D-02. Angle between NR and scaled steps= 54.13 degrees. Angle between quadratic step and forces= 61.20 degrees. Linear search not attempted -- first point. TrRot= -0.001278 -0.000602 -0.001818 -0.324242 -0.000604 0.323649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.22460 0.02398 0.00000 -0.02009 -0.02196 -5.24656 Y1 -1.09293 0.03176 0.00000 0.02705 0.02954 -1.06338 Z1 -0.06916 0.00883 0.00000 -0.00625 -0.01087 -0.08003 X2 -7.13064 -0.01299 0.00000 -0.06215 -0.06359 -7.19423 Y2 -0.42708 -0.00070 0.00000 -0.00960 -0.00596 -0.43304 Z2 -0.17955 -0.00128 0.00000 0.01555 0.00969 -0.16985 X3 -4.81204 -0.00155 0.00000 -0.07243 -0.07525 -4.88729 Y3 -3.04064 -0.01218 0.00000 -0.01097 -0.00876 -3.04941 Z3 -0.42231 -0.00328 0.00000 -0.04519 -0.04923 -0.47153 X4 -3.74561 0.00006 0.00000 0.00043 0.00010 -3.74551 Y4 2.47832 0.01309 0.00000 -0.00814 -0.00635 2.47198 Z4 0.87107 0.00380 0.00000 0.04086 0.03642 0.90749 X5 -3.33305 -0.00454 0.00000 -0.02285 -0.02413 -3.35718 Y5 0.53061 -0.04819 0.00000 -0.04232 -0.04083 0.48977 Z5 0.51792 -0.00981 0.00000 -0.00975 -0.01359 0.50434 X6 -0.58978 -0.02668 0.00000 -0.06541 -0.06728 -0.65707 Y6 -0.42772 0.04398 0.00000 0.06573 0.06565 -0.36207 Z6 0.67680 -0.00910 0.00000 -0.00299 -0.00512 0.67168 X7 1.23242 0.02686 0.00000 0.04045 0.04019 1.27261 Y7 1.72246 -0.03219 0.00000 -0.03732 -0.03868 1.68377 Z7 -0.04810 0.01392 0.00000 0.01808 0.01667 -0.03143 X8 3.97568 -0.01976 0.00000 -0.01804 -0.01894 3.95675 Y8 0.76413 -0.03097 0.00000 -0.03964 -0.04258 0.72155 Z8 0.11078 -0.01193 0.00000 -0.02511 -0.02480 0.08598 X9 4.49821 0.00204 0.00000 0.07028 0.06819 4.56639 Y9 -1.70273 0.03819 0.00000 0.01968 0.01630 -1.68643 Z9 -0.33650 0.00794 0.00000 0.00663 0.00776 -0.32874 X10 6.40424 0.00985 0.00000 0.09451 0.09197 6.49621 Y10 -2.36859 -0.00766 0.00000 0.01025 0.00574 -2.36285 Z10 -0.22611 -0.00088 0.00000 -0.01371 -0.01135 -0.23746 X11 3.00473 -0.00028 0.00000 0.12674 0.12409 3.12882 Y11 -2.98460 -0.01101 0.00000 -0.09178 -0.09439 -3.07899 Z11 -0.80003 -0.00250 0.00000 0.01157 0.01214 -0.78790 X12 5.46916 0.00852 0.00000 -0.03149 -0.03184 5.43732 Y12 2.04599 0.00996 0.00000 0.03683 0.03310 2.07909 Z12 0.57431 0.00231 0.00000 -0.03847 -0.03757 0.53674 X13 0.83943 -0.00462 0.00000 0.01556 0.01681 0.85625 Y13 2.33133 0.00968 0.00000 0.06491 0.06342 2.39476 Z13 -1.93578 -0.01637 0.00000 0.00048 -0.00131 -1.93709 X14 0.98544 -0.00332 0.00000 0.04793 0.04791 1.03335 Y14 3.27338 0.01610 0.00000 0.03229 0.03131 3.30469 Z14 1.22554 0.00881 0.00000 0.01144 0.00958 1.23512 X15 -0.19680 0.00591 0.00000 -0.01458 -0.01795 -0.21475 Y15 -1.03660 -0.00698 0.00000 0.01799 0.01801 -1.01858 Z15 2.56448 0.01633 0.00000 0.02604 0.02430 2.58878 X16 -0.34281 -0.00348 0.00000 -0.06618 -0.06833 -0.41114 Y16 -1.97864 -0.01289 0.00000 -0.02506 -0.02553 -2.00417 Z16 -0.59684 -0.00679 0.00000 0.03894 0.03728 -0.55956 Item Value Threshold Converged? Maximum Force 0.048186 0.000450 NO RMS Force 0.017129 0.000300 NO Maximum Displacement 0.124087 0.001800 NO RMS Displacement 0.043263 0.001200 NO Predicted change in Energy=-9.691019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RB3LYP|6-31G(d)|C6H10|MYH11|06-N ov-2014|0||# freq b3lyp/6-31g(d) geom=connectivity||anti4-631g freq||0 ,1|C,-2.76473958,-0.57835187,-0.03659802|H,-3.77336992,-0.2259989,-0.0 9501222|H,-2.54642282,-1.60903825,-0.22347597|H,-1.98209079,1.31147258 ,0.46095145|C,-1.76377408,0.28078611,0.27407389|C,-0.31210045,-0.22633 863,0.35814618|C,0.6521669,0.91148434,-0.02545174|C,2.10384053,0.40435 96,0.05862055|C,2.38034783,-0.90104816,-0.17806773|H,3.38897807,-1.253 4013,-0.11965275|H,1.59003431,-1.57938149,-0.42336028|H,2.8941542,1.08 269316,0.30391198|H,0.44420853,1.23368834,-1.02437011|H,0.52147284,1.7 3219856,0.64852692|H,-0.10414207,-0.54854264,1.35706455|H,-0.18140639, 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 23:27:01 2014.