Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 880. 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 23-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\New folder\anti 2 re-frequency.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78711 2.89737 0.20997 H 0.10291 3.21849 0.74812 H -1.60877 3.60737 0.16522 C -0.86076 1.69792 -0.36803 H -1.77539 1.42017 -0.89573 C 0.22302 0.65497 -0.34703 H 1.11273 1.05474 0.15707 H 0.52599 0.41245 -1.37598 C -0.22302 -0.65497 0.34703 H -1.11273 -1.05474 -0.15707 H -0.52599 -0.41245 1.37598 C 0.86076 -1.69792 0.36803 H 1.77539 -1.42017 0.89573 C 0.78711 -2.89737 -0.20997 H -0.10291 -3.21849 -0.74812 H 1.60877 -3.60737 -0.16522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787109 2.897367 0.209975 2 1 0 0.102910 3.218492 0.748117 3 1 0 -1.608771 3.607372 0.165222 4 6 0 -0.860755 1.697919 -0.368028 5 1 0 -1.775392 1.420165 -0.895731 6 6 0 0.223016 0.654974 -0.347030 7 1 0 1.112733 1.054737 0.157075 8 1 0 0.525988 0.412450 -1.375981 9 6 0 -0.223016 -0.654974 0.347030 10 1 0 -1.112733 -1.054737 -0.157075 11 1 0 -0.525988 -0.412450 1.375981 12 6 0 0.860755 -1.697919 0.368028 13 1 0 1.775392 -1.420165 0.895731 14 6 0 0.787109 -2.897367 -0.209975 15 1 0 -0.102910 -3.218492 -0.748117 16 1 0 1.608771 -3.607372 -0.165222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088509 0.000000 3 H 1.086847 1.849553 0.000000 4 C 1.333487 2.118153 2.118937 0.000000 5 H 2.093183 3.076400 2.436648 1.091869 0.000000 6 C 2.521692 2.790232 3.512050 1.504239 2.209123 7 H 2.647166 2.459859 3.731299 2.141045 3.095675 8 H 3.227118 3.544666 4.140052 2.142768 2.557827 9 C 3.599461 3.907792 4.485640 2.540498 2.874114 10 H 3.982447 4.534054 4.699488 2.772203 2.666434 11 H 3.518898 3.738109 4.335588 2.758132 3.174927 12 C 4.884373 4.988977 5.855408 3.877769 4.274203 13 H 5.067323 4.933166 6.104288 4.274203 4.887216 14 C 6.019424 6.228146 6.942092 4.884373 5.067323 15 H 6.228146 6.611795 7.049412 4.988977 4.933166 16 H 6.942092 7.049412 7.906598 5.855408 6.104288 6 7 8 9 10 6 C 0.000000 7 H 1.097966 0.000000 8 H 1.099704 1.762686 0.000000 9 C 1.548105 2.177940 2.160826 0.000000 10 H 2.177940 3.082413 2.514712 1.097966 0.000000 11 H 2.160826 2.514712 3.059478 1.099704 1.762686 12 C 2.540498 2.772203 2.758132 1.504239 2.141045 13 H 2.874114 2.666434 3.174927 2.209123 3.095675 14 C 3.599461 3.982447 3.518898 2.521692 2.647166 15 H 3.907792 4.534054 3.738109 2.790232 2.459859 16 H 4.485640 4.699488 4.335588 3.512050 3.731299 11 12 13 14 15 11 H 0.000000 12 C 2.142768 0.000000 13 H 2.557827 1.091869 0.000000 14 C 3.227118 1.333487 2.093183 0.000000 15 H 3.544666 2.118153 3.076400 1.088509 0.000000 16 H 4.140052 2.118937 2.436648 1.086847 1.849553 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787109 2.897367 0.209975 2 1 0 0.102910 3.218492 0.748117 3 1 0 -1.608771 3.607372 0.165222 4 6 0 -0.860755 1.697919 -0.368028 5 1 0 -1.775392 1.420165 -0.895731 6 6 0 0.223016 0.654974 -0.347030 7 1 0 1.112733 1.054737 0.157075 8 1 0 0.525988 0.412450 -1.375981 9 6 0 -0.223016 -0.654974 0.347030 10 1 0 -1.112733 -1.054737 -0.157075 11 1 0 -0.525988 -0.412450 1.375981 12 6 0 0.860755 -1.697919 0.368028 13 1 0 1.775392 -1.420165 0.895731 14 6 0 0.787109 -2.897367 -0.209975 15 1 0 -0.102910 -3.218492 -0.748117 16 1 0 1.608771 -3.607372 -0.165222 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2744235 1.3348205 1.3144370 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4865163357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611710996 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 symmetry-blocked form, NReq=27979662. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.84D+01 5.82D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.31D+01 8.82D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.68D-01 1.58D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 6.95D-03 1.27D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 8.35D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.00D-08 2.66D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 5.90D-11 1.04D-06. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.18D-14 4.41D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 160 with 27 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54728 -0.47486 -0.45810 -0.43915 Alpha occ. eigenvalues -- -0.40100 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32899 -0.25911 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10995 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14703 0.15085 0.15796 0.18785 0.18829 Alpha virt. eigenvalues -- 0.19134 0.20590 0.24363 0.29685 0.31243 Alpha virt. eigenvalues -- 0.37521 0.37743 0.48795 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58048 0.60565 0.60752 Alpha virt. eigenvalues -- 0.65081 0.66978 0.67849 0.68783 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76291 0.79367 0.83499 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87554 0.90042 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99382 1.10447 Alpha virt. eigenvalues -- 1.17502 1.18909 1.30473 1.30971 1.33682 Alpha virt. eigenvalues -- 1.37827 1.47356 1.48766 1.60914 1.62160 Alpha virt. eigenvalues -- 1.67720 1.71137 1.75442 1.85535 1.90202 Alpha virt. eigenvalues -- 1.91175 1.94117 1.98934 1.99925 2.01707 Alpha virt. eigenvalues -- 2.08911 2.13622 2.20153 2.23353 2.25381 Alpha virt. eigenvalues -- 2.34891 2.35736 2.41829 2.46362 2.51927 Alpha virt. eigenvalues -- 2.59877 2.61731 2.78453 2.78809 2.85137 Alpha virt. eigenvalues -- 2.93630 4.10563 4.12835 4.18609 4.32162 Alpha virt. eigenvalues -- 4.39386 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007039 0.368718 0.365377 0.685010 -0.047490 -0.032351 2 H 0.368718 0.574900 -0.043780 -0.035269 0.006120 -0.012406 3 H 0.365377 -0.043780 0.568443 -0.024694 -0.008203 0.004903 4 C 0.685010 -0.035269 -0.024694 4.770367 0.367101 0.388336 5 H -0.047490 0.006120 -0.008203 0.367101 0.610161 -0.056898 6 C -0.032351 -0.012406 0.004903 0.388336 -0.056898 5.054564 7 H -0.006770 0.007087 0.000054 -0.037937 0.005400 0.367803 8 H 0.000821 0.000154 -0.000207 -0.032386 -0.001961 0.363117 9 C -0.001597 0.000191 -0.000103 -0.041044 -0.002104 0.351918 10 H 0.000082 0.000020 0.000005 -0.002063 0.004040 -0.038440 11 H 0.001652 0.000066 -0.000051 0.000498 -0.000168 -0.043990 12 C -0.000045 -0.000008 0.000002 0.003962 0.000030 -0.041044 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002104 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001597 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 -0.006770 0.000821 -0.001597 0.000082 0.001652 -0.000045 2 H 0.007087 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037937 -0.032386 -0.041044 -0.002063 0.000498 0.003962 5 H 0.005400 -0.001961 -0.002104 0.004040 -0.000168 0.000030 6 C 0.367803 0.363117 0.351918 -0.038440 -0.043990 -0.041044 7 H 0.597678 -0.035497 -0.038440 0.005349 -0.004589 -0.002063 8 H -0.035497 0.596239 -0.043990 -0.004589 0.006298 0.000498 9 C -0.038440 -0.043990 5.054564 0.367803 0.363117 0.388336 10 H 0.005349 -0.004589 0.367803 0.597678 -0.035497 -0.037937 11 H -0.004589 0.006298 0.363117 -0.035497 0.596239 -0.032386 12 C -0.002063 0.000498 0.388336 -0.037937 -0.032386 4.770367 13 H 0.004040 -0.000168 -0.056898 0.005400 -0.001961 0.367101 14 C 0.000082 0.001652 -0.032351 -0.006770 0.000821 0.685010 15 H 0.000020 0.000066 -0.012406 0.007087 0.000154 -0.035269 16 H 0.000005 -0.000051 0.004903 0.000054 -0.000207 -0.024694 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 -0.002104 -0.001597 0.000191 -0.000103 7 H 0.004040 0.000082 0.000020 0.000005 8 H -0.000168 0.001652 0.000066 -0.000051 9 C -0.056898 -0.032351 -0.012406 0.004903 10 H 0.005400 -0.006770 0.007087 0.000054 11 H -0.001961 0.000821 0.000154 -0.000207 12 C 0.367101 0.685010 -0.035269 -0.024694 13 H 0.610161 -0.047490 0.006120 -0.008203 14 C -0.047490 5.007039 0.368718 0.365377 15 H 0.006120 0.368718 0.574900 -0.043780 16 H -0.008203 0.365377 -0.043780 0.568443 Mulliken charges: 1 1 C -0.340446 2 H 0.134208 3 H 0.138254 4 C -0.041860 5 H 0.123966 6 C -0.301900 7 H 0.137777 8 H 0.150003 9 C -0.301900 10 H 0.137777 11 H 0.150003 12 C -0.041860 13 H 0.123966 14 C -0.340446 15 H 0.134208 16 H 0.138254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067985 4 C 0.082105 6 C -0.014120 9 C -0.014120 12 C 0.082105 14 C -0.067985 APT charges: 1 1 C -0.106854 2 H 0.017954 3 H 0.013845 4 C 0.069883 5 H -0.013630 6 C 0.103737 7 H -0.041175 8 H -0.043759 9 C 0.103737 10 H -0.041175 11 H -0.043759 12 C 0.069883 13 H -0.013630 14 C -0.106854 15 H 0.017954 16 H 0.013845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075055 4 C 0.056252 6 C 0.018802 9 C 0.018802 12 C 0.056252 14 C -0.075055 Electronic spatial extent (au): = 926.2393 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= -36.8459 YY= -38.6219 ZZ= -39.2494 XY= -0.1603 XZ= 1.7766 YZ= 1.5478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3931 YY= -0.3828 ZZ= -1.0103 XY= -0.1603 XZ= 1.7766 YZ= 1.5478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.7888 YYYY= -975.9984 ZZZZ= -88.2682 XXXY= 131.4037 XXXZ= 0.5101 YYYX= 120.0979 YYYZ= 29.7372 ZZZX= -5.3353 ZZZY= 1.2239 XXYY= -182.2021 XXZZ= -47.0733 YYZZ= -193.9362 XXYZ= -3.3691 YYXZ= 2.6557 ZZXY= 51.5171 N-N= 2.114865163357D+02 E-N=-9.649397232438D+02 KE= 2.322231396683D+02 Symmetry AG KE= 1.176806823198D+02 Symmetry AU KE= 1.145424573486D+02 Exact polarizability: 54.681 -9.632 91.066 5.654 14.604 44.125 Approx polarizability: 74.048 -4.843 118.774 9.096 27.346 66.260 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.5019 -1.4882 -0.0008 -0.0005 0.0006 6.7978 Low frequencies --- 73.3540 80.3512 120.6531 Diagonal vibrational polarizability: 1.3219780 1.8121816 3.1965397 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 AU AU AG Frequencies -- 73.3540 80.3512 120.6516 Red. masses -- 2.7055 2.6809 2.4733 Frc consts -- 0.0086 0.0102 0.0212 IR Inten -- 0.0179 0.1197 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.09 0.18 0.15 0.00 0.10 -0.01 0.13 -0.09 2 1 -0.19 -0.16 0.38 0.26 -0.12 0.01 0.04 0.25 -0.24 3 1 -0.12 -0.11 0.20 0.22 0.09 0.26 -0.03 0.10 -0.14 4 6 0.04 0.03 -0.09 -0.04 0.04 0.04 -0.04 0.02 0.13 5 1 0.13 0.10 -0.28 -0.13 0.16 0.14 -0.09 -0.08 0.27 6 6 0.06 0.06 -0.10 -0.12 -0.05 -0.14 0.01 0.07 0.13 7 1 0.05 0.06 -0.08 -0.04 -0.13 -0.22 -0.08 0.04 0.30 8 1 0.08 0.07 -0.10 -0.24 -0.02 -0.18 0.15 0.24 0.13 9 6 0.06 0.06 -0.10 -0.12 -0.05 -0.14 -0.01 -0.07 -0.13 10 1 0.05 0.06 -0.08 -0.04 -0.13 -0.22 0.08 -0.04 -0.30 11 1 0.08 0.07 -0.10 -0.24 -0.02 -0.18 -0.15 -0.24 -0.13 12 6 0.04 0.03 -0.09 -0.04 0.04 0.04 0.04 -0.02 -0.13 13 1 0.13 0.10 -0.28 -0.13 0.16 0.14 0.09 0.08 -0.27 14 6 -0.10 -0.09 0.18 0.15 0.00 0.10 0.01 -0.13 0.09 15 1 -0.19 -0.16 0.38 0.26 -0.12 0.01 -0.04 -0.25 0.24 16 1 -0.12 -0.11 0.20 0.22 0.09 0.26 0.03 -0.10 0.14 4 5 6 AU AG AG Frequencies -- 220.4303 348.7458 394.7583 Red. masses -- 1.7680 2.4934 1.9832 Frc consts -- 0.0506 0.1787 0.1821 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.05 0.15 0.02 -0.08 0.06 0.01 2 1 0.04 0.18 -0.26 -0.16 0.06 0.25 -0.16 0.35 -0.04 3 1 -0.19 -0.15 0.18 0.02 0.23 -0.16 -0.29 -0.18 -0.02 4 6 -0.02 -0.05 0.10 -0.04 0.16 -0.04 0.14 0.02 0.06 5 1 -0.13 -0.22 0.37 0.04 0.32 -0.26 0.11 -0.09 0.15 6 6 0.09 0.05 -0.10 -0.09 0.04 -0.04 0.08 -0.04 -0.05 7 1 0.11 0.07 -0.16 -0.02 0.05 -0.18 0.22 -0.17 -0.18 8 1 -0.01 0.10 -0.14 -0.23 0.04 -0.08 -0.12 -0.13 -0.09 9 6 0.09 0.05 -0.10 0.09 -0.04 0.04 -0.08 0.04 0.05 10 1 0.11 0.07 -0.16 0.02 -0.05 0.18 -0.22 0.17 0.18 11 1 -0.01 0.10 -0.14 0.23 -0.04 0.08 0.12 0.13 0.09 12 6 -0.02 -0.05 0.10 0.04 -0.16 0.04 -0.14 -0.02 -0.06 13 1 -0.13 -0.22 0.37 -0.04 -0.32 0.26 -0.11 0.09 -0.15 14 6 -0.05 0.00 0.00 0.05 -0.15 -0.02 0.08 -0.06 -0.01 15 1 0.04 0.18 -0.26 0.16 -0.06 -0.25 0.16 -0.35 0.04 16 1 -0.19 -0.15 0.18 -0.02 -0.23 0.16 0.29 0.18 0.02 7 8 9 AU AG AU Frequencies -- 462.2269 625.8590 669.4823 Red. masses -- 1.9619 1.5567 1.4832 Frc consts -- 0.2470 0.3593 0.3917 IR Inten -- 2.8996 0.0000 19.9518 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 -0.01 0.01 -0.03 -0.03 -0.01 0.01 0.02 2 1 0.21 -0.28 -0.14 -0.14 -0.10 0.26 0.09 0.18 -0.24 3 1 0.17 0.05 0.22 0.15 0.10 -0.47 -0.21 -0.20 0.40 4 6 -0.11 -0.04 -0.06 0.01 -0.09 0.11 0.06 0.06 -0.10 5 1 -0.14 -0.08 0.02 0.15 0.01 -0.18 -0.08 -0.04 0.19 6 6 0.02 0.12 0.03 -0.02 -0.04 0.03 -0.04 -0.04 0.03 7 1 -0.13 0.27 0.18 0.08 -0.09 -0.10 -0.09 -0.09 0.16 8 1 0.23 0.14 0.09 -0.21 0.02 -0.04 0.14 -0.14 0.10 9 6 0.02 0.12 0.03 0.02 0.04 -0.03 -0.04 -0.04 0.03 10 1 -0.13 0.27 0.18 -0.08 0.09 0.10 -0.09 -0.09 0.16 11 1 0.23 0.14 0.09 0.21 -0.02 0.04 0.14 -0.14 0.10 12 6 -0.11 -0.04 -0.06 -0.01 0.09 -0.11 0.06 0.06 -0.10 13 1 -0.14 -0.08 0.02 -0.15 -0.01 0.18 -0.08 -0.04 0.19 14 6 0.06 -0.09 -0.01 -0.01 0.03 0.03 -0.01 0.01 0.02 15 1 0.21 -0.28 -0.14 0.14 0.10 -0.26 0.09 0.18 -0.24 16 1 0.17 0.05 0.22 -0.15 -0.10 0.47 -0.21 -0.20 0.40 10 11 12 AU AU AG Frequencies -- 788.1178 938.3204 938.5821 Red. masses -- 1.2181 2.0282 1.3485 Frc consts -- 0.4458 1.0521 0.6999 IR Inten -- 4.0616 10.2892 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.05 0.10 -0.04 -0.06 -0.03 0.09 2 1 -0.05 0.09 0.05 0.02 -0.33 0.12 0.20 0.08 -0.41 3 1 0.00 0.00 -0.12 0.09 0.29 0.40 0.24 0.29 -0.35 4 6 -0.01 -0.01 0.04 -0.09 0.03 0.00 0.00 0.02 -0.03 5 1 -0.02 0.09 0.00 -0.03 -0.05 -0.05 0.01 -0.06 -0.01 6 6 -0.01 -0.04 -0.07 0.11 -0.11 -0.01 0.04 0.00 -0.01 7 1 -0.23 -0.12 0.38 0.13 -0.14 0.00 0.06 -0.03 -0.02 8 1 0.40 0.29 -0.03 0.13 -0.12 0.00 0.01 -0.02 -0.01 9 6 -0.01 -0.04 -0.07 0.11 -0.11 -0.01 -0.04 0.00 0.01 10 1 -0.23 -0.12 0.38 0.13 -0.14 0.00 -0.06 0.03 0.02 11 1 0.40 0.29 -0.03 0.13 -0.12 0.00 -0.01 0.02 0.01 12 6 -0.01 -0.01 0.04 -0.09 0.03 0.00 0.00 -0.02 0.03 13 1 -0.02 0.09 0.00 -0.03 -0.05 -0.05 -0.01 0.06 0.01 14 6 0.00 0.02 0.01 -0.05 0.10 -0.04 0.06 0.03 -0.09 15 1 -0.05 0.09 0.05 0.02 -0.33 0.12 -0.20 -0.08 0.41 16 1 0.00 0.00 -0.12 0.09 0.29 0.40 -0.24 -0.29 0.35 13 14 15 AU AG AG Frequencies -- 940.0726 941.7420 1002.5625 Red. masses -- 1.4108 1.4223 1.8471 Frc consts -- 0.7346 0.7432 1.0938 IR Inten -- 63.4587 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.10 -0.05 0.05 -0.04 0.01 -0.06 -0.01 2 1 -0.21 -0.10 0.41 0.06 -0.38 0.05 0.10 0.05 -0.21 3 1 -0.23 -0.30 0.33 0.12 0.26 0.31 -0.09 -0.17 0.10 4 6 0.01 -0.03 0.04 -0.04 0.01 0.02 0.07 0.00 -0.03 5 1 0.02 0.03 0.00 0.08 -0.22 -0.07 0.18 -0.09 -0.16 6 6 -0.03 0.03 0.00 0.10 0.03 0.01 -0.06 0.14 0.08 7 1 -0.04 0.04 0.01 0.23 -0.12 -0.11 0.11 0.07 -0.18 8 1 -0.04 0.06 -0.01 -0.10 0.00 -0.04 -0.41 0.27 -0.06 9 6 -0.03 0.03 0.00 -0.10 -0.03 -0.01 0.06 -0.14 -0.08 10 1 -0.04 0.04 0.01 -0.23 0.12 0.11 -0.11 -0.07 0.18 11 1 -0.04 0.06 -0.01 0.10 0.00 0.04 0.41 -0.27 0.06 12 6 0.01 -0.03 0.04 0.04 -0.01 -0.02 -0.07 0.00 0.03 13 1 0.02 0.03 0.00 -0.08 0.22 0.07 -0.18 0.09 0.16 14 6 0.06 0.02 -0.10 0.05 -0.05 0.04 -0.01 0.06 0.01 15 1 -0.21 -0.10 0.41 -0.06 0.38 -0.05 -0.10 -0.05 0.21 16 1 -0.23 -0.30 0.33 -0.12 -0.26 -0.31 0.09 0.17 -0.10 16 17 18 AG AU AG Frequencies -- 1033.9549 1035.8214 1042.7170 Red. masses -- 2.4616 1.0884 1.3315 Frc consts -- 1.5505 0.6880 0.8529 IR Inten -- 0.0000 19.6103 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 2 1 -0.12 -0.02 0.24 0.15 0.06 -0.30 -0.10 -0.14 0.24 3 1 0.05 -0.02 -0.27 -0.07 -0.05 0.23 0.07 0.07 -0.15 4 6 0.00 -0.02 0.02 -0.01 -0.02 0.05 0.04 0.03 -0.08 5 1 -0.09 -0.07 0.21 0.25 0.13 -0.47 -0.19 -0.26 0.49 6 6 0.09 0.18 -0.15 -0.01 0.01 0.00 -0.04 -0.01 0.06 7 1 -0.02 0.35 -0.08 0.01 -0.08 0.03 0.04 -0.04 -0.05 8 1 0.19 0.22 -0.12 -0.07 0.09 -0.03 -0.13 -0.01 0.03 9 6 -0.09 -0.18 0.15 -0.01 0.01 0.00 0.04 0.01 -0.06 10 1 0.02 -0.35 0.08 0.01 -0.08 0.03 -0.04 0.04 0.05 11 1 -0.19 -0.22 0.12 -0.07 0.09 -0.03 0.13 0.01 -0.03 12 6 0.00 0.02 -0.02 -0.01 -0.02 0.05 -0.04 -0.03 0.08 13 1 0.09 0.07 -0.21 0.25 0.13 -0.47 0.19 0.26 -0.49 14 6 -0.03 0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 15 1 0.12 0.02 -0.24 0.15 0.06 -0.30 0.10 0.14 -0.24 16 1 -0.05 0.02 0.27 -0.07 -0.05 0.23 -0.07 -0.07 0.15 19 20 21 AU AG AU Frequencies -- 1067.9350 1203.3275 1251.3341 Red. masses -- 1.3453 2.0955 1.4144 Frc consts -- 0.9040 1.7877 1.3049 IR Inten -- 9.5822 0.0000 0.6799 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.07 0.03 -0.02 0.04 -0.02 0.01 2 1 -0.05 0.29 0.01 0.08 -0.25 -0.07 -0.04 0.13 0.03 3 1 -0.11 -0.17 -0.08 0.10 0.22 0.14 -0.08 -0.16 -0.07 4 6 -0.09 0.00 0.00 0.14 -0.02 0.05 -0.08 0.03 -0.05 5 1 -0.14 0.37 -0.11 0.23 -0.23 0.00 -0.12 0.04 0.02 6 6 0.06 -0.04 0.00 -0.12 -0.02 -0.08 0.05 -0.01 0.05 7 1 -0.02 0.28 -0.11 -0.33 0.15 0.15 0.23 -0.38 0.03 8 1 0.12 -0.27 0.07 0.15 0.12 -0.03 -0.19 0.40 -0.12 9 6 0.06 -0.04 0.00 0.12 0.02 0.08 0.05 -0.01 0.05 10 1 -0.02 0.28 -0.11 0.33 -0.15 -0.15 0.23 -0.38 0.03 11 1 0.12 -0.27 0.07 -0.15 -0.12 0.03 -0.19 0.40 -0.12 12 6 -0.09 0.00 0.00 -0.14 0.02 -0.05 -0.08 0.03 -0.05 13 1 -0.14 0.37 -0.11 -0.23 0.23 0.00 -0.12 0.04 0.02 14 6 0.05 0.00 0.02 0.07 -0.03 0.02 0.04 -0.02 0.01 15 1 -0.05 0.29 0.01 -0.08 0.25 0.07 -0.04 0.13 0.03 16 1 -0.11 -0.17 -0.08 -0.10 -0.22 -0.14 -0.08 -0.16 -0.07 22 23 24 AU AG AG Frequencies -- 1289.1585 1323.7089 1338.9291 Red. masses -- 1.2798 1.1070 1.2596 Frc consts -- 1.2531 1.1428 1.3305 IR Inten -- 6.3999 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.02 -0.03 -0.02 0.05 0.03 0.04 2 1 -0.02 0.06 0.05 0.03 -0.13 -0.05 -0.05 0.24 0.09 3 1 -0.02 -0.06 -0.09 -0.03 -0.06 -0.03 -0.01 -0.03 -0.02 4 6 -0.05 0.00 0.02 0.01 0.02 0.00 -0.06 0.00 -0.03 5 1 0.06 -0.17 -0.07 -0.11 0.24 0.09 0.16 -0.51 -0.15 6 6 0.00 0.09 -0.04 0.00 -0.02 -0.04 -0.02 -0.01 -0.04 7 1 0.12 -0.42 0.15 0.05 -0.36 0.15 0.00 -0.24 0.12 8 1 0.11 -0.44 0.12 -0.02 0.46 -0.16 0.02 0.19 -0.08 9 6 0.00 0.09 -0.04 0.00 0.02 0.04 0.02 0.01 0.04 10 1 0.12 -0.42 0.15 -0.05 0.36 -0.15 0.00 0.24 -0.12 11 1 0.11 -0.44 0.12 0.02 -0.46 0.16 -0.02 -0.19 0.08 12 6 -0.05 0.00 0.02 -0.01 -0.02 0.00 0.06 0.00 0.03 13 1 0.06 -0.17 -0.07 0.11 -0.24 -0.09 -0.16 0.51 0.15 14 6 0.03 0.00 0.01 0.02 0.03 0.02 -0.05 -0.03 -0.04 15 1 -0.02 0.06 0.05 -0.03 0.13 0.05 0.05 -0.24 -0.09 16 1 -0.02 -0.06 -0.09 0.03 0.06 0.03 0.01 0.03 0.02 25 26 27 AU AG AG Frequencies -- 1342.9474 1383.7536 1473.8480 Red. masses -- 1.2419 1.4075 1.1804 Frc consts -- 1.3196 1.5879 1.5107 IR Inten -- 1.3978 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.04 0.00 0.01 0.01 -0.01 -0.02 -0.01 2 1 0.07 -0.30 -0.10 -0.04 0.14 0.02 -0.19 0.35 0.08 3 1 -0.03 -0.04 -0.04 0.05 0.08 0.09 0.24 0.31 0.25 4 6 0.04 0.02 0.03 0.00 -0.02 -0.02 0.02 -0.07 -0.02 5 1 -0.18 0.53 0.16 -0.01 -0.01 -0.02 -0.09 0.15 0.04 6 6 0.01 0.03 0.00 0.05 -0.11 0.03 0.00 0.03 -0.01 7 1 0.09 -0.18 0.05 -0.06 0.44 -0.20 -0.05 -0.11 0.17 8 1 0.01 -0.07 0.03 -0.06 0.43 -0.13 -0.17 -0.04 -0.04 9 6 0.01 0.03 0.00 -0.05 0.11 -0.03 0.00 -0.03 0.01 10 1 0.09 -0.18 0.05 0.06 -0.44 0.20 0.05 0.11 -0.17 11 1 0.01 -0.07 0.03 0.06 -0.43 0.13 0.17 0.04 0.04 12 6 0.04 0.02 0.03 0.00 0.02 0.02 -0.02 0.07 0.02 13 1 -0.18 0.53 0.16 0.01 0.01 0.02 0.09 -0.15 -0.04 14 6 -0.05 -0.05 -0.04 0.00 -0.01 -0.01 0.01 0.02 0.01 15 1 0.07 -0.30 -0.10 0.04 -0.14 -0.02 0.19 -0.35 -0.08 16 1 -0.03 -0.04 -0.04 -0.05 -0.08 -0.09 -0.24 -0.31 -0.25 28 29 30 AU AG AU Frequencies -- 1476.4105 1508.7959 1523.3762 Red. masses -- 1.1822 1.1110 1.1071 Frc consts -- 1.5182 1.4901 1.5137 IR Inten -- 1.4939 0.0000 5.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.01 0.00 2 1 0.20 -0.37 -0.08 0.06 -0.11 -0.01 0.04 -0.07 -0.01 3 1 -0.26 -0.32 -0.26 -0.08 -0.09 -0.08 -0.05 -0.06 -0.05 4 6 -0.02 0.07 0.02 -0.01 0.02 0.00 0.00 0.01 0.00 5 1 0.09 -0.18 -0.04 0.01 -0.05 0.00 0.00 -0.02 0.01 6 6 0.00 -0.03 0.00 0.06 -0.01 -0.02 0.06 -0.01 -0.02 7 1 0.01 0.09 -0.10 -0.25 0.13 0.39 -0.25 0.10 0.41 8 1 0.12 0.03 0.02 -0.44 -0.12 -0.12 -0.45 -0.14 -0.13 9 6 0.00 -0.03 0.00 -0.06 0.01 0.02 0.06 -0.01 -0.02 10 1 0.01 0.09 -0.10 0.25 -0.13 -0.39 -0.25 0.10 0.41 11 1 0.12 0.03 0.02 0.44 0.12 0.12 -0.45 -0.14 -0.13 12 6 -0.02 0.07 0.02 0.01 -0.02 0.00 0.00 0.01 0.00 13 1 0.09 -0.18 -0.04 -0.01 0.05 0.00 0.00 -0.02 0.01 14 6 0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 15 1 0.20 -0.37 -0.08 -0.06 0.11 0.01 0.04 -0.07 -0.01 16 1 -0.26 -0.32 -0.26 0.08 0.09 0.08 -0.05 -0.06 -0.05 31 32 33 AG AU AG Frequencies -- 1731.2601 1734.4871 3021.2995 Red. masses -- 4.4492 4.4996 1.0617 Frc consts -- 7.8571 7.9757 5.7101 IR Inten -- 0.0000 18.1402 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.24 0.11 -0.01 -0.24 -0.11 0.00 0.00 0.00 2 1 0.27 -0.24 0.01 -0.27 0.23 -0.01 0.01 0.00 0.00 3 1 -0.28 -0.07 -0.15 0.28 0.06 0.15 0.00 0.00 0.00 4 6 0.03 -0.27 -0.11 -0.03 0.27 0.11 0.00 0.00 0.00 5 1 -0.21 0.19 -0.01 0.22 -0.20 0.00 -0.01 -0.01 -0.01 6 6 -0.01 0.03 0.01 0.02 -0.05 -0.01 0.03 0.00 -0.04 7 1 0.06 -0.10 -0.01 -0.07 0.12 0.00 -0.26 -0.12 -0.16 8 1 -0.05 0.09 -0.02 0.05 -0.05 0.00 -0.16 0.14 0.59 9 6 0.01 -0.03 -0.01 0.02 -0.05 -0.01 -0.03 0.00 0.04 10 1 -0.06 0.10 0.01 -0.07 0.12 0.00 0.26 0.12 0.16 11 1 0.05 -0.09 0.02 0.05 -0.05 0.00 0.16 -0.14 -0.59 12 6 -0.03 0.27 0.11 -0.03 0.27 0.11 0.00 0.00 0.00 13 1 0.21 -0.19 0.01 0.22 -0.20 0.00 0.01 0.01 0.01 14 6 -0.01 -0.24 -0.11 -0.01 -0.24 -0.11 0.00 0.00 0.00 15 1 -0.27 0.24 -0.01 -0.27 0.23 -0.01 -0.01 0.00 0.00 16 1 0.28 0.07 0.15 0.28 0.06 0.15 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3030.8386 3059.6854 3079.7476 Red. masses -- 1.0612 1.0984 1.1027 Frc consts -- 5.7433 6.0587 6.1620 IR Inten -- 53.5113 0.0000 35.7027 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 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 3 1 -0.01 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 0.01 0.00 0.00 5 1 0.01 0.00 0.00 0.05 0.01 0.03 -0.10 -0.03 -0.06 6 6 0.04 0.00 -0.03 0.03 0.02 0.05 -0.03 -0.02 -0.05 7 1 -0.30 -0.14 -0.19 -0.51 -0.23 -0.29 0.47 0.21 0.27 8 1 -0.15 0.14 0.56 0.09 -0.07 -0.29 -0.11 0.08 0.35 9 6 0.04 0.00 -0.03 -0.03 -0.02 -0.05 -0.03 -0.02 -0.05 10 1 -0.30 -0.14 -0.19 0.51 0.23 0.29 0.47 0.21 0.27 11 1 -0.15 0.14 0.56 -0.09 0.07 0.29 -0.11 0.08 0.35 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.10 -0.03 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3134.8148 3135.9102 3154.8066 Red. masses -- 1.0836 1.0835 1.0661 Frc consts -- 6.2737 6.2780 6.2517 IR Inten -- 0.0000 56.1943 14.7918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 2 1 0.08 0.02 0.05 0.07 0.02 0.04 0.45 0.16 0.27 3 1 -0.13 0.11 -0.01 -0.13 0.11 -0.01 -0.31 0.26 -0.02 4 6 -0.05 -0.02 -0.03 -0.05 -0.02 -0.03 0.01 0.01 0.01 5 1 0.57 0.17 0.33 0.56 0.17 0.32 -0.13 -0.04 -0.08 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.03 0.01 0.02 0.08 0.04 0.05 0.00 0.00 0.00 8 1 -0.01 0.01 0.03 -0.02 0.01 0.05 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.03 -0.01 -0.02 0.08 0.04 0.05 0.00 0.00 0.00 11 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 0.00 0.00 -0.01 12 6 0.05 0.02 0.03 -0.05 -0.02 -0.03 0.01 0.01 0.01 13 1 -0.57 -0.17 -0.33 0.56 0.17 0.32 -0.13 -0.04 -0.08 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 15 1 -0.08 -0.02 -0.05 0.07 0.02 0.04 0.45 0.16 0.27 16 1 0.13 -0.11 0.01 -0.13 0.11 -0.01 -0.31 0.26 -0.02 40 41 42 AG AG AU Frequencies -- 3155.0626 3233.1359 3233.1632 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2543 6.8702 6.8704 IR Inten -- 0.0000 0.0000 45.4170 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.06 0.02 -0.02 0.06 -0.02 0.02 2 1 -0.45 -0.16 -0.27 0.35 0.13 0.21 -0.35 -0.13 -0.21 3 1 0.31 -0.26 0.02 0.42 -0.36 0.02 -0.42 0.36 -0.02 4 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.14 0.04 0.08 0.06 0.02 0.04 -0.06 -0.02 -0.04 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 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 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 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.14 -0.04 -0.08 -0.06 -0.02 -0.04 -0.06 -0.02 -0.04 14 6 -0.01 -0.04 -0.02 0.06 -0.02 0.02 0.06 -0.02 0.02 15 1 0.45 0.16 0.27 -0.35 -0.13 -0.21 -0.35 -0.13 -0.21 16 1 -0.31 0.26 -0.02 -0.42 0.36 -0.02 -0.42 0.36 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 110.894321352.047871373.01463 X -0.29942 0.84697 -0.43930 Y 0.95405 0.27136 -0.12709 Z -0.01156 0.45717 0.88931 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78105 0.06406 0.06308 Rotational constants (GHZ): 16.27442 1.33482 1.31444 Zero-point vibrational energy 374105.1 (Joules/Mol) 89.41326 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.54 115.61 173.59 317.15 501.77 (Kelvin) 567.97 665.04 900.47 963.23 1133.92 1350.03 1350.41 1352.55 1354.96 1442.46 1487.63 1490.31 1500.24 1536.52 1731.32 1800.39 1854.81 1904.52 1926.42 1932.20 1990.91 2120.54 2124.22 2170.82 2191.80 2490.89 2495.54 4346.97 4360.70 4402.20 4431.06 4510.29 4511.87 4539.06 4539.43 4651.76 4651.79 Zero-point correction= 0.142489 (Hartree/Particle) Thermal correction to Energy= 0.149840 Thermal correction to Enthalpy= 0.150784 Thermal correction to Gibbs Free Energy= 0.110894 Sum of electronic and zero-point Energies= -234.469222 Sum of electronic and thermal Energies= -234.461871 Sum of electronic and thermal Enthalpies= -234.460927 Sum of electronic and thermal Free Energies= -234.500817 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.026 25.460 83.955 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.249 19.498 18.003 Vibration 1 0.599 1.967 4.061 Vibration 2 0.600 1.962 3.882 Vibration 3 0.609 1.932 3.090 Vibration 4 0.647 1.810 1.956 Vibration 5 0.726 1.578 1.172 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.982284D-51 -51.007763 -117.449715 Total V=0 0.340827D+15 14.532534 33.462396 Vib (Bot) 0.206921D-63 -63.684195 -146.638278 Vib (Bot) 1 0.281030D+01 0.448753 1.033292 Vib (Bot) 2 0.256290D+01 0.408732 0.941141 Vib (Bot) 3 0.169353D+01 0.228792 0.526813 Vib (Bot) 4 0.897191D+00 -0.047115 -0.108487 Vib (Bot) 5 0.529468D+00 -0.276161 -0.635883 Vib (Bot) 6 0.453233D+00 -0.343678 -0.791349 Vib (Bot) 7 0.367297D+00 -0.434983 -1.001585 Vib (V=0) 0.717963D+02 1.856102 4.273833 Vib (V=0) 1 0.335443D+01 0.525619 1.210283 Vib (V=0) 2 0.311122D+01 0.492931 1.135015 Vib (V=0) 3 0.226579D+01 0.355221 0.817926 Vib (V=0) 4 0.152711D+01 0.183870 0.423376 Vib (V=0) 5 0.122824D+01 0.089284 0.205584 Vib (V=0) 6 0.117485D+01 0.069982 0.161139 Vib (V=0) 7 0.112041D+01 0.049376 0.113694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162418D+06 5.210635 11.997930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004916 0.000006857 -0.000005887 2 1 0.000000739 0.000003893 0.000003164 3 1 0.000001298 0.000000396 0.000003642 4 6 0.000005113 -0.000011346 -0.000000884 5 1 -0.000001304 -0.000001397 0.000002301 6 6 -0.000007266 0.000039048 -0.000030976 7 1 0.000000201 -0.000013006 0.000004246 8 1 0.000003934 0.000003210 -0.000002431 9 6 0.000007266 -0.000039048 0.000030976 10 1 -0.000000201 0.000013006 -0.000004246 11 1 -0.000003934 -0.000003210 0.000002431 12 6 -0.000005113 0.000011346 0.000000884 13 1 0.000001304 0.000001397 -0.000002301 14 6 0.000004916 -0.000006857 0.000005887 15 1 -0.000000739 -0.000003893 -0.000003164 16 1 -0.000001298 -0.000000396 -0.000003642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039048 RMS 0.000011305 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 --- 0.00052 0.00068 0.00134 0.00354 0.01124 Eigenvalues --- 0.01252 0.01452 0.02847 0.02994 0.03447 Eigenvalues --- 0.04588 0.04840 0.06022 0.06193 0.06665 Eigenvalues --- 0.07625 0.08233 0.08784 0.08862 0.11713 Eigenvalues --- 0.13027 0.14215 0.15233 0.17121 0.17253 Eigenvalues --- 0.20255 0.21391 0.24098 0.30968 0.43231 Eigenvalues --- 0.51002 0.58301 0.58577 0.69758 0.74473 Eigenvalues --- 0.81585 0.82325 0.84095 0.95153 0.96729 Eigenvalues --- 1.48143 1.48163 Angle between quadratic step and forces= 82.69 degrees. ClnCor: largest displacement from symmetrization is 3.29D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000002 0.000003 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.48742 0.00000 0.00000 0.00000 0.00003 -1.48739 Y1 5.47523 0.00001 0.00000 0.00036 0.00036 5.47560 Z1 0.39679 -0.00001 0.00000 -0.00020 -0.00020 0.39659 X2 0.19447 0.00000 0.00000 0.00010 0.00013 0.19460 Y2 6.08207 0.00000 0.00000 0.00076 0.00075 6.08282 Z2 1.41374 0.00000 0.00000 -0.00058 -0.00058 1.41316 X3 -3.04014 0.00000 0.00000 -0.00014 -0.00010 -3.04024 Y3 6.81694 0.00000 0.00000 0.00019 0.00021 6.81715 Z3 0.31222 0.00000 0.00000 -0.00016 -0.00015 0.31207 X4 -1.62659 0.00001 0.00000 -0.00002 -0.00001 -1.62660 Y4 3.20860 -0.00001 0.00000 0.00008 0.00009 3.20869 Z4 -0.69547 0.00000 0.00000 0.00033 0.00034 -0.69513 X5 -3.35500 0.00000 0.00000 -0.00019 -0.00018 -3.35518 Y5 2.68372 0.00000 0.00000 -0.00023 -0.00022 2.68351 Z5 -1.69269 0.00000 0.00000 0.00078 0.00079 -1.69189 X6 0.42144 -0.00001 0.00000 0.00005 0.00006 0.42149 Y6 1.23772 0.00004 0.00000 0.00021 0.00020 1.23793 Z6 -0.65579 -0.00003 0.00000 0.00025 0.00025 -0.65555 X7 2.10276 0.00000 0.00000 -0.00009 -0.00008 2.10268 Y7 1.99316 -0.00001 0.00000 -0.00011 -0.00012 1.99304 Z7 0.29683 0.00000 0.00000 0.00074 0.00074 0.29756 X8 0.99397 0.00000 0.00000 0.00042 0.00042 0.99439 Y8 0.77942 0.00000 0.00000 0.00061 0.00060 0.78002 Z8 -2.60023 0.00000 0.00000 0.00025 0.00025 -2.59998 X9 -0.42144 0.00001 0.00000 -0.00005 -0.00006 -0.42149 Y9 -1.23772 -0.00004 0.00000 -0.00021 -0.00020 -1.23793 Z9 0.65579 0.00003 0.00000 -0.00025 -0.00025 0.65555 X10 -2.10276 0.00000 0.00000 0.00009 0.00008 -2.10268 Y10 -1.99316 0.00001 0.00000 0.00011 0.00012 -1.99304 Z10 -0.29683 0.00000 0.00000 -0.00074 -0.00074 -0.29756 X11 -0.99397 0.00000 0.00000 -0.00042 -0.00042 -0.99439 Y11 -0.77942 0.00000 0.00000 -0.00061 -0.00060 -0.78002 Z11 2.60023 0.00000 0.00000 -0.00025 -0.00025 2.59998 X12 1.62659 -0.00001 0.00000 0.00002 0.00001 1.62660 Y12 -3.20860 0.00001 0.00000 -0.00008 -0.00009 -3.20869 Z12 0.69547 0.00000 0.00000 -0.00033 -0.00034 0.69513 X13 3.35500 0.00000 0.00000 0.00019 0.00018 3.35518 Y13 -2.68372 0.00000 0.00000 0.00023 0.00022 -2.68351 Z13 1.69269 0.00000 0.00000 -0.00078 -0.00079 1.69189 X14 1.48742 0.00000 0.00000 0.00000 -0.00003 1.48739 Y14 -5.47523 -0.00001 0.00000 -0.00036 -0.00036 -5.47560 Z14 -0.39679 0.00001 0.00000 0.00020 0.00020 -0.39659 X15 -0.19447 0.00000 0.00000 -0.00010 -0.00013 -0.19460 Y15 -6.08207 0.00000 0.00000 -0.00076 -0.00075 -6.08282 Z15 -1.41374 0.00000 0.00000 0.00058 0.00058 -1.41316 X16 3.04014 0.00000 0.00000 0.00014 0.00010 3.04024 Y16 -6.81694 0.00000 0.00000 -0.00019 -0.00021 -6.81715 Z16 -0.31222 0.00000 0.00000 0.00016 0.00015 -0.31207 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.271209D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d)|C6H10|XW6613|23-No v-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-0.78710903,2.89736738,0.20997452|H,0. 10291038,3.21849176,0.74811701|H,-1.60877103,3.60737164,0.16522202|C,- 0.86075549,1.69791903,-0.36802845|H,-1.77539215,1.42016524,-0.89573071 |C,0.22301564,0.65497439,-0.34703035|H,1.11273317,1.05473703,0.1570745 3|H,0.52598781,0.41244972,-1.37598067|C,-0.22301564,-0.65497439,0.3470 3035|H,-1.11273317,-1.05473703,-0.15707453|H,-0.52598781,-0.41244972,1 .37598067|C,0.86075549,-1.69791903,0.36802845|H,1.77539215,-1.42016524 ,0.89573071|C,0.78710903,-2.89736738,-0.20997452|H,-0.10291038,-3.2184 9176,-0.74811701|H,1.60877103,-3.60737164,-0.16522202||Version=EM64W-G 09RevD.01|State=1-AG|HF=-234.611711|RMSD=8.842e-009|RMSF=1.130e-005|Ze roPoint=0.1424891|Thermal=0.1498401|Dipole=0.,0.,0.|DipoleDeriv=0.0474 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COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 15:56:21 2015.