Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1800. 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 07-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti6.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 2.99848 0.22521 -0.135 C 1.88123 -0.44521 0.14877 H 3.92368 -0.28403 -0.39171 H 3.03217 1.31305 -0.11704 H 1.89638 -1.53648 0.11594 C 0.55954 0.17887 0.5041 H 0.24429 -0.16007 1.50165 H 0.66816 1.26991 0.56228 C -0.55954 -0.17887 -0.5041 H -0.24429 0.16007 -1.50165 H -0.66816 -1.26991 -0.56228 C -1.88123 0.44521 -0.14877 C -2.99848 -0.22521 0.135 H -1.89638 1.53648 -0.11594 H -3.92368 0.28403 0.39171 H -3.03217 -1.31305 0.11704 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 2.998477 0.225208 -0.135002 2 6 0 1.881231 -0.445212 0.148773 3 1 0 3.923680 -0.284031 -0.391713 4 1 0 3.032168 1.313045 -0.117043 5 1 0 1.896376 -1.536483 0.115940 6 6 0 0.559543 0.178873 0.504100 7 1 0 0.244290 -0.160072 1.501649 8 1 0 0.668160 1.269908 0.562278 9 6 0 -0.559543 -0.178873 -0.504100 10 1 0 -0.244290 0.160072 -1.501649 11 1 0 -0.668160 -1.269908 -0.562278 12 6 0 -1.881231 0.445212 -0.148773 13 6 0 -2.998477 -0.225208 0.135002 14 1 0 -1.896376 1.536483 -0.115940 15 1 0 -3.923680 0.284031 0.391713 16 1 0 -3.032168 -1.313045 0.117043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 H 1.086841 2.118891 0.000000 4 H 1.088507 2.118203 1.849564 0.000000 5 H 2.093121 1.091869 2.436454 3.076380 0.000000 6 C 2.521706 1.504194 3.512004 2.790347 2.209125 7 H 3.226859 2.142699 4.139818 3.544362 2.558141 8 H 2.647258 2.141067 3.731385 2.460055 3.095733 9 C 3.599864 2.540582 4.485864 3.908455 2.873863 10 H 3.519589 2.758278 4.336030 3.739205 3.174483 11 H 3.982733 2.772203 4.699578 4.534567 2.666061 12 C 4.884685 3.877823 5.855579 4.989552 4.274050 13 C 6.019904 4.884685 6.942416 6.228839 5.067484 14 H 5.067484 4.274050 6.104372 4.933606 4.886906 15 H 6.942416 5.855579 7.906800 7.049930 6.104372 16 H 6.228839 4.989552 7.049930 6.612663 4.933606 6 7 8 9 10 6 C 0.000000 7 H 1.099715 0.000000 8 H 1.097971 1.762648 0.000000 9 C 1.548161 2.160909 2.177930 0.000000 10 H 2.160909 3.059576 2.514775 1.099715 0.000000 11 H 2.177930 2.514775 3.082375 1.097971 1.762648 12 C 2.540582 2.758278 2.772203 1.504194 2.142699 13 C 3.599864 3.519589 3.982733 2.521706 3.226859 14 H 2.873863 3.174483 2.666061 2.209125 2.558141 15 H 4.485864 4.336030 4.699578 3.512004 4.139818 16 H 3.908455 3.739205 4.534567 2.790347 3.544362 11 12 13 14 15 11 H 0.000000 12 C 2.141067 0.000000 13 C 2.647258 1.333503 0.000000 14 H 3.095733 1.091869 2.093121 0.000000 15 H 3.731385 2.118891 1.086841 2.436454 0.000000 16 H 2.460055 2.118203 1.088507 3.076380 1.849564 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 2.998477 0.225208 -0.135002 2 6 0 1.881231 -0.445212 0.148773 3 1 0 3.923680 -0.284031 -0.391713 4 1 0 3.032168 1.313045 -0.117043 5 1 0 1.896376 -1.536483 0.115940 6 6 0 0.559543 0.178873 0.504100 7 1 0 0.244290 -0.160072 1.501649 8 1 0 0.668160 1.269908 0.562278 9 6 0 -0.559543 -0.178873 -0.504100 10 1 0 -0.244290 0.160072 -1.501649 11 1 0 -0.668160 -1.269908 -0.562278 12 6 0 -1.881231 0.445212 -0.148773 13 6 0 -2.998477 -0.225208 0.135002 14 1 0 -1.896376 1.536483 -0.115940 15 1 0 -3.923680 0.284031 0.391713 16 1 0 -3.032168 -1.313045 0.117043 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792252 1.3346639 1.3142552 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 211.4827480779 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) = -234.611710627 A.U. after 12 cycles NFock= 12 Conv=0.49D-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= 7.63D+01 5.71D+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= 1.23D+01 8.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 7.72D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.40D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.56D-11 9.37D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-13 4.71D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-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 -10.18722 -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 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007053 0.685002 0.365374 0.368719 -0.047491 -0.032352 2 C 0.685002 4.770338 -0.024692 -0.035267 0.367101 0.388351 3 H 0.365374 -0.024692 0.568448 -0.043779 -0.008205 0.004904 4 H 0.368719 -0.035267 -0.043779 0.574893 0.006120 -0.012404 5 H -0.047491 0.367101 -0.008205 0.006120 0.610171 -0.056905 6 C -0.032352 0.388351 0.004904 -0.012404 -0.056905 5.054554 7 H 0.000816 -0.032401 -0.000207 0.000154 -0.001955 0.363115 8 H -0.006769 -0.037931 0.000054 0.007085 0.005400 0.367800 9 C -0.001591 -0.041024 -0.000103 0.000191 -0.002109 0.351914 10 H 0.001649 0.000499 -0.000051 0.000066 -0.000168 -0.043985 11 H 0.000083 -0.002063 0.000005 0.000020 0.004043 -0.038444 12 C -0.000045 0.003959 0.000002 -0.000008 0.000030 -0.041024 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001591 14 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002109 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000816 -0.006769 -0.001591 0.001649 0.000083 -0.000045 2 C -0.032401 -0.037931 -0.041024 0.000499 -0.002063 0.003959 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 H 0.000154 0.007085 0.000191 0.000066 0.000020 -0.000008 5 H -0.001955 0.005400 -0.002109 -0.000168 0.004043 0.000030 6 C 0.363115 0.367800 0.351914 -0.043985 -0.038444 -0.041024 7 H 0.596246 -0.035500 -0.043985 0.006297 -0.004588 0.000499 8 H -0.035500 0.597679 -0.038444 -0.004588 0.005349 -0.002063 9 C -0.043985 -0.038444 5.054554 0.363115 0.367800 0.388351 10 H 0.006297 -0.004588 0.363115 0.596246 -0.035500 -0.032401 11 H -0.004588 0.005349 0.367800 -0.035500 0.597679 -0.037931 12 C 0.000499 -0.002063 0.388351 -0.032401 -0.037931 4.770338 13 C 0.001649 0.000083 -0.032352 0.000816 -0.006769 0.685002 14 H -0.000168 0.004043 -0.056905 -0.001955 0.005400 0.367101 15 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024692 16 H 0.000066 0.000020 -0.012404 0.000154 0.007085 -0.035267 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001591 -0.002109 -0.000103 0.000191 7 H 0.001649 -0.000168 -0.000051 0.000066 8 H 0.000083 0.004043 0.000005 0.000020 9 C -0.032352 -0.056905 0.004904 -0.012404 10 H 0.000816 -0.001955 -0.000207 0.000154 11 H -0.006769 0.005400 0.000054 0.007085 12 C 0.685002 0.367101 -0.024692 -0.035267 13 C 5.007053 -0.047491 0.365374 0.368719 14 H -0.047491 0.610171 -0.008205 0.006120 15 H 0.365374 -0.008205 0.568448 -0.043779 16 H 0.368719 0.006120 -0.043779 0.574893 Mulliken charges: 1 1 C -0.340448 2 C -0.041852 3 H 0.138250 4 H 0.134210 5 H 0.123961 6 C -0.301914 7 H 0.150014 8 H 0.137778 9 C -0.301914 10 H 0.150014 11 H 0.137778 12 C -0.041852 13 C -0.340448 14 H 0.123961 15 H 0.138250 16 H 0.134210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067987 2 C 0.082109 6 C -0.014122 9 C -0.014122 12 C 0.082109 13 C -0.067987 APT charges: 1 1 C -0.106856 2 C 0.069894 3 H 0.013837 4 H 0.017965 5 H -0.013633 6 C 0.103746 7 H -0.043771 8 H -0.041182 9 C 0.103746 10 H -0.043771 11 H -0.041182 12 C 0.069894 13 C -0.106856 14 H -0.013633 15 H 0.013837 16 H 0.017965 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075054 2 C 0.056262 6 C 0.018793 9 C 0.018793 12 C 0.056262 13 C -0.075054 Electronic spatial extent (au): = 926.3296 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= -38.3815 YY= -35.7642 ZZ= -40.5724 XY= -0.0852 XZ= -1.1489 YZ= -0.1016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= 2.4752 ZZ= -2.3330 XY= -0.0852 XZ= -1.1489 YZ= -0.1016 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= -1038.4856 YYYY= -100.1659 ZZZZ= -84.1703 XXXY= -8.2093 XXXZ= -27.8929 YYYX= -0.5444 YYYZ= -0.9708 ZZZX= 0.2431 ZZZY= -2.0619 XXYY= -187.2943 XXZZ= -215.8122 YYZZ= -33.3347 XXYZ= 1.7386 YYXZ= -0.3391 ZZXY= -0.8992 N-N= 2.114827480779D+02 E-N=-9.649320381172D+02 KE= 2.322230551389D+02 Symmetry AG KE= 1.176806056969D+02 Symmetry AU KE= 1.145424494420D+02 Exact polarizability: 93.124 8.576 58.946 -9.512 -1.150 37.804 Approx polarizability: 117.161 19.628 87.962 -15.890 -4.340 53.961 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 --- -7.8650 -2.9298 -0.0011 -0.0011 -0.0010 1.2684 Low frequencies --- 73.5202 80.5255 120.9968 Diagonal vibrational polarizability: 1.5876708 0.9597271 3.7805093 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 -- 73.5202 80.5255 120.9966 Red. masses -- 2.6976 2.6892 2.4754 Frc consts -- 0.0086 0.0103 0.0214 IR Inten -- 0.0169 0.1204 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.21 -0.05 0.18 -0.02 -0.13 0.02 -0.10 2 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 -0.03 -0.04 0.13 3 1 0.07 0.03 0.25 0.01 0.33 -0.11 -0.11 0.07 -0.12 4 1 0.10 0.01 0.45 -0.19 0.18 0.09 -0.23 0.03 -0.26 5 1 -0.06 0.01 -0.32 0.19 0.01 -0.15 0.06 -0.04 0.28 6 6 -0.04 -0.02 -0.12 -0.01 -0.18 0.06 -0.06 -0.09 0.10 7 1 -0.05 -0.04 -0.13 0.06 -0.30 0.04 -0.19 -0.25 0.00 8 1 -0.05 -0.02 -0.10 -0.11 -0.18 0.15 -0.06 -0.10 0.29 9 6 -0.04 -0.02 -0.12 -0.01 -0.18 0.06 0.06 0.09 -0.10 10 1 -0.05 -0.04 -0.13 0.06 -0.30 0.04 0.19 0.25 0.00 11 1 -0.05 -0.02 -0.10 -0.11 -0.18 0.15 0.06 0.10 -0.29 12 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 0.03 0.04 -0.13 13 6 0.05 0.02 0.21 -0.05 0.18 -0.02 0.13 -0.02 0.10 14 1 -0.06 0.01 -0.32 0.19 0.01 -0.15 -0.06 0.04 -0.28 15 1 0.07 0.03 0.25 0.01 0.33 -0.11 0.11 -0.07 0.12 16 1 0.10 0.01 0.45 -0.19 0.18 0.09 0.23 -0.03 0.26 4 5 6 AU AG AG Frequencies -- 220.2787 348.9009 394.6256 Red. masses -- 1.7685 2.4934 1.9833 Frc consts -- 0.0506 0.1788 0.1820 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.16 0.01 -0.02 0.08 -0.05 -0.04 2 6 0.04 -0.02 0.10 0.17 -0.01 0.04 -0.02 0.15 0.02 3 1 0.08 0.10 0.27 0.21 -0.01 0.18 -0.08 -0.29 -0.15 4 1 -0.17 0.05 -0.27 0.11 0.01 -0.28 0.38 -0.06 0.01 5 1 0.17 -0.03 0.41 0.30 -0.02 0.29 -0.12 0.15 -0.09 6 6 -0.02 -0.04 -0.13 0.07 -0.08 -0.01 -0.06 0.03 0.08 7 1 -0.10 0.05 -0.13 0.11 -0.22 -0.04 -0.09 -0.17 0.00 8 1 -0.03 -0.03 -0.21 0.06 -0.09 0.15 -0.23 0.04 0.24 9 6 -0.02 -0.04 -0.13 -0.07 0.08 0.01 0.06 -0.03 -0.08 10 1 -0.10 0.05 -0.13 -0.11 0.22 0.04 0.09 0.17 0.00 11 1 -0.03 -0.03 -0.21 -0.06 0.09 -0.15 0.23 -0.04 -0.24 12 6 0.04 -0.02 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.02 13 6 -0.01 0.04 0.03 -0.16 -0.01 0.02 -0.08 0.05 0.04 14 1 0.17 -0.03 0.41 -0.30 0.02 -0.29 0.12 -0.15 0.09 15 1 0.08 0.10 0.27 -0.21 0.01 -0.18 0.08 0.29 0.15 16 1 -0.17 0.05 -0.27 -0.11 -0.01 0.28 -0.38 0.06 -0.01 7 8 9 AU AG AU Frequencies -- 462.2321 625.7537 669.4315 Red. masses -- 1.9618 1.5558 1.4829 Frc consts -- 0.2470 0.3589 0.3915 IR Inten -- 2.9021 0.0000 19.9859 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 6 0.00 0.13 0.01 0.08 -0.04 0.11 -0.04 -0.01 -0.12 3 1 0.00 -0.26 0.09 -0.05 0.09 -0.49 0.13 0.02 0.47 4 1 0.33 -0.03 -0.18 0.06 0.01 0.31 -0.14 0.00 -0.28 5 1 0.03 0.13 0.10 0.03 -0.03 -0.23 0.01 -0.02 0.21 6 6 -0.10 -0.06 0.00 0.03 0.01 0.04 0.03 0.03 0.05 7 1 -0.06 -0.27 -0.05 -0.09 0.18 0.06 0.18 -0.13 0.04 8 1 -0.30 -0.05 0.18 0.11 0.01 -0.11 0.06 0.02 0.20 9 6 -0.10 -0.06 0.00 -0.03 -0.01 -0.04 0.03 0.03 0.05 10 1 -0.06 -0.27 -0.05 0.09 -0.18 -0.06 0.18 -0.13 0.04 11 1 -0.30 -0.05 0.18 -0.11 -0.01 0.11 0.06 0.02 0.20 12 6 0.00 0.13 0.01 -0.08 0.04 -0.11 -0.04 -0.01 -0.12 13 6 0.10 -0.03 -0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 14 1 0.03 0.13 0.10 -0.03 0.03 0.23 0.01 -0.02 0.21 15 1 0.00 -0.26 0.09 0.05 -0.09 0.49 0.13 0.02 0.47 16 1 0.33 -0.03 -0.18 -0.06 -0.01 -0.31 -0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 788.2963 938.3698 938.5053 Red. masses -- 1.2180 2.0203 1.3483 Frc consts -- 0.4460 1.0482 0.6997 IR Inten -- 4.0616 10.8004 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 -0.01 -0.11 2 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 3 1 -0.01 0.06 -0.10 -0.25 -0.35 0.26 0.20 0.09 0.46 4 1 -0.10 -0.01 0.05 0.32 0.01 0.15 0.02 -0.02 0.46 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 -0.05 0.13 -0.06 -0.04 -0.01 0.03 0.02 7 1 -0.16 -0.39 -0.26 0.15 -0.07 -0.04 -0.02 0.00 0.01 8 1 0.05 0.02 0.46 0.17 -0.07 -0.04 -0.05 0.03 0.04 9 6 0.04 0.05 -0.05 0.13 -0.06 -0.04 0.01 -0.03 -0.02 10 1 -0.16 -0.39 -0.26 0.15 -0.07 -0.04 0.02 0.00 -0.01 11 1 0.05 0.02 0.46 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 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 0.01 0.01 0.11 14 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 0.06 0.01 0.00 15 1 -0.01 0.06 -0.10 -0.25 -0.35 0.26 -0.20 -0.09 -0.46 16 1 -0.10 -0.01 0.05 0.32 0.01 0.15 -0.02 0.02 -0.46 13 14 15 AU AG AG Frequencies -- 940.0033 941.8542 1002.4998 Red. masses -- 1.4146 1.4229 1.8479 Frc consts -- 0.7364 0.7437 1.0942 IR Inten -- 62.8724 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.12 0.06 -0.05 0.02 0.06 0.01 0.00 2 6 -0.03 0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.04 -0.06 3 1 -0.22 -0.10 -0.44 0.21 0.32 -0.16 0.14 0.06 0.15 4 1 -0.03 0.02 -0.47 -0.38 -0.03 -0.07 -0.02 0.02 -0.24 5 1 0.02 0.02 0.01 -0.23 -0.03 0.07 0.14 -0.04 -0.21 6 6 0.04 -0.02 -0.01 0.00 0.10 0.04 -0.15 -0.03 0.08 7 1 0.07 -0.02 -0.01 0.03 -0.10 -0.01 -0.38 0.30 0.11 8 1 0.06 -0.02 -0.02 -0.19 0.10 0.19 -0.03 -0.02 -0.22 9 6 0.04 -0.02 -0.01 0.00 -0.10 -0.04 0.15 0.03 -0.08 10 1 0.07 -0.02 -0.01 -0.03 0.10 0.01 0.38 -0.30 -0.11 11 1 0.06 -0.02 -0.02 0.19 -0.10 -0.19 0.03 0.02 0.22 12 6 -0.03 0.02 -0.03 -0.02 0.02 0.03 -0.02 0.04 0.06 13 6 0.00 0.01 0.12 -0.06 0.05 -0.02 -0.06 -0.01 0.00 14 1 0.02 0.02 0.01 0.23 0.03 -0.07 -0.14 0.04 0.21 15 1 -0.22 -0.10 -0.44 -0.21 -0.32 0.16 -0.14 -0.06 -0.15 16 1 -0.03 0.02 -0.47 0.38 0.03 0.07 0.02 -0.02 0.24 16 17 18 AG AU AG Frequencies -- 1033.6929 1035.8758 1042.7681 Red. masses -- 2.4899 1.0883 1.3228 Frc consts -- 1.5675 0.6880 0.8474 IR Inten -- 0.0000 19.6456 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 0.00 0.01 2 6 -0.02 0.01 -0.02 0.02 -0.02 0.05 -0.02 -0.01 -0.09 3 1 -0.03 -0.10 0.25 0.03 -0.05 0.24 -0.05 0.00 -0.18 4 1 0.02 0.02 -0.27 -0.01 0.02 -0.34 0.10 0.00 0.27 5 1 -0.04 0.02 -0.22 -0.05 0.00 -0.54 0.20 -0.02 0.55 6 6 0.15 0.05 0.20 -0.01 0.00 0.01 0.00 0.00 0.07 7 1 0.15 0.15 0.24 -0.11 0.05 -0.01 -0.03 0.09 0.09 8 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.01 -0.06 9 6 -0.15 -0.05 -0.20 -0.01 0.00 0.01 0.00 0.00 -0.07 10 1 -0.15 -0.15 -0.24 -0.11 0.05 -0.01 0.03 -0.09 -0.09 11 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 -0.01 0.06 12 6 0.02 -0.01 0.02 0.02 -0.02 0.05 0.02 0.01 0.09 13 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 14 1 0.04 -0.02 0.22 -0.05 0.00 -0.54 -0.20 0.02 -0.55 15 1 0.03 0.10 -0.25 0.03 -0.05 0.24 0.05 0.00 0.18 16 1 -0.02 -0.02 0.27 -0.01 0.02 -0.34 -0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1068.1537 1203.3509 1251.1496 Red. masses -- 1.3458 2.0964 1.4144 Frc consts -- 0.9047 1.7886 1.3045 IR Inten -- 9.6069 0.0000 0.6509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 0.05 -0.05 -0.01 -0.04 0.03 0.01 2 6 0.02 -0.07 -0.04 -0.06 0.13 0.02 0.06 -0.08 0.01 3 1 -0.13 -0.17 -0.01 0.18 0.21 -0.04 -0.13 -0.14 0.00 4 1 0.29 0.04 0.01 -0.26 -0.04 0.07 0.14 0.02 -0.02 5 1 0.40 -0.07 0.09 -0.29 0.12 0.07 0.07 -0.08 -0.07 6 6 -0.06 0.03 0.02 0.02 -0.15 0.01 -0.03 0.07 -0.02 7 1 -0.30 0.06 -0.04 0.07 0.14 0.12 0.44 -0.11 0.07 8 1 0.27 0.00 0.12 0.24 -0.15 -0.27 -0.43 0.11 0.04 9 6 -0.06 0.03 0.02 -0.02 0.15 -0.01 -0.03 0.07 -0.02 10 1 -0.30 0.06 -0.04 -0.07 -0.14 -0.12 0.44 -0.11 0.07 11 1 0.27 0.00 0.12 -0.24 0.15 0.27 -0.43 0.11 0.04 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.02 0.06 -0.08 0.01 13 6 -0.01 0.05 0.01 -0.05 0.05 0.01 -0.04 0.03 0.01 14 1 0.40 -0.07 0.09 0.29 -0.12 -0.07 0.07 -0.08 -0.07 15 1 -0.13 -0.17 -0.01 -0.18 -0.21 0.04 -0.13 -0.14 0.00 16 1 0.29 0.04 0.01 0.26 0.04 -0.07 0.14 0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1289.1555 1323.7388 1339.0488 Red. masses -- 1.2799 1.1072 1.2596 Frc consts -- 1.2532 1.1430 1.3307 IR Inten -- 6.4309 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.02 0.03 0.00 0.01 0.07 0.00 2 6 -0.02 0.03 0.04 -0.02 -0.01 -0.01 0.02 -0.06 0.00 3 1 0.05 0.08 -0.06 0.04 0.06 0.00 -0.03 -0.02 0.01 4 1 -0.06 -0.02 0.04 0.14 0.03 -0.04 0.25 0.06 -0.07 5 1 0.18 0.03 -0.07 -0.26 -0.02 0.10 -0.53 -0.08 0.13 6 6 -0.08 0.00 -0.04 0.03 0.02 -0.03 -0.01 -0.04 0.02 7 1 0.45 -0.04 0.11 -0.45 -0.02 -0.20 0.17 0.03 0.10 8 1 0.44 -0.06 0.13 0.36 -0.02 0.16 -0.23 -0.01 -0.14 9 6 -0.08 0.00 -0.04 -0.03 -0.02 0.03 0.01 0.04 -0.02 10 1 0.45 -0.04 0.11 0.45 0.02 0.20 -0.17 -0.03 -0.10 11 1 0.44 -0.06 0.13 -0.36 0.02 -0.16 0.23 0.01 0.14 12 6 -0.02 0.03 0.04 0.02 0.01 0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 -0.01 -0.02 -0.03 0.00 -0.01 -0.07 0.00 14 1 0.18 0.03 -0.07 0.26 0.02 -0.10 0.53 0.08 -0.13 15 1 0.05 0.08 -0.06 -0.04 -0.06 0.00 0.03 0.02 -0.01 16 1 -0.06 -0.02 0.04 -0.14 -0.03 0.04 -0.25 -0.06 0.07 25 26 27 AU AG AG Frequencies -- 1343.0587 1383.8730 1473.9053 Red. masses -- 1.2415 1.4071 1.1806 Frc consts -- 1.3195 1.5877 1.5112 IR Inten -- 1.3977 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 0.00 -0.01 -0.02 0.00 2 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 3 1 -0.03 -0.06 0.02 0.06 0.11 -0.04 0.22 0.41 -0.05 4 1 -0.30 -0.07 0.07 0.14 0.01 -0.01 0.39 -0.02 -0.11 5 1 0.55 0.07 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 6 6 0.03 0.02 0.01 -0.13 0.03 -0.02 0.03 0.01 0.01 7 1 -0.07 0.01 -0.03 0.42 0.00 0.14 0.01 -0.17 -0.06 8 1 -0.20 0.05 -0.02 0.45 -0.03 0.21 -0.09 0.02 -0.19 9 6 0.03 0.02 0.01 0.13 -0.03 0.02 -0.03 -0.01 -0.01 10 1 -0.07 0.01 -0.03 -0.42 0.00 -0.14 -0.01 0.17 0.06 11 1 -0.20 0.05 -0.02 -0.45 0.03 -0.21 0.09 -0.02 0.19 12 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 13 6 -0.03 -0.07 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 14 1 0.55 0.07 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 15 1 -0.03 -0.06 0.02 -0.06 -0.11 0.04 -0.22 -0.41 0.05 16 1 -0.30 -0.07 0.07 -0.14 -0.01 0.01 -0.39 0.02 0.11 28 29 30 AU AG AU Frequencies -- 1476.4560 1508.8495 1523.3906 Red. masses -- 1.1823 1.1106 1.1070 Frc consts -- 1.5185 1.4897 1.5136 IR Inten -- 1.4952 0.0000 5.6263 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 3 1 -0.23 -0.43 0.05 -0.07 -0.13 0.02 0.04 0.08 -0.01 4 1 -0.41 0.02 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 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 -0.01 0.11 0.04 0.02 -0.46 -0.13 0.00 0.47 0.13 8 1 0.08 -0.02 0.10 0.20 0.03 -0.44 -0.16 -0.03 0.46 9 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 10 1 -0.01 0.11 0.04 -0.02 0.46 0.13 0.00 0.47 0.13 11 1 0.08 -0.02 0.10 -0.20 -0.03 0.44 -0.16 -0.03 0.46 12 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 15 1 -0.23 -0.43 0.05 0.07 0.13 -0.02 0.04 0.08 -0.01 16 1 -0.41 0.02 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.2285 1734.4711 3021.2328 Red. masses -- 4.4489 4.4989 1.0618 Frc consts -- 7.8561 7.9742 5.7101 IR Inten -- 0.0000 18.1429 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 2 6 -0.26 -0.11 0.07 0.27 0.11 -0.07 0.00 0.00 0.00 3 1 0.02 -0.32 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 4 1 -0.31 0.17 0.09 0.30 -0.17 -0.08 0.00 -0.01 0.00 5 1 0.25 -0.13 -0.07 -0.26 0.12 0.07 0.00 0.02 0.00 6 6 0.04 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 7 1 0.10 -0.03 0.00 -0.07 0.03 0.01 -0.18 -0.20 0.56 8 1 -0.11 0.01 0.02 0.13 -0.02 -0.02 0.04 0.32 0.00 9 6 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.01 0.05 10 1 -0.10 0.03 0.00 -0.07 0.03 0.01 0.18 0.20 -0.56 11 1 0.11 -0.01 -0.02 0.13 -0.02 -0.02 -0.04 -0.32 0.00 12 6 0.26 0.11 -0.07 0.27 0.11 -0.07 0.00 0.00 0.00 13 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 14 1 -0.25 0.13 0.07 -0.26 0.12 0.07 0.00 -0.02 0.00 15 1 -0.02 0.32 0.02 -0.03 0.32 0.02 0.00 0.00 0.00 16 1 0.31 -0.17 -0.09 0.30 -0.17 -0.08 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3030.7778 3059.6715 3079.7199 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7432 6.0584 6.1617 IR Inten -- 53.5156 0.0000 35.7450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 1 0.00 -0.01 0.00 0.00 0.01 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 0.00 6 6 0.01 -0.02 -0.05 0.01 0.06 -0.02 -0.01 -0.06 0.03 7 1 -0.17 -0.19 0.53 -0.09 -0.09 0.29 0.11 0.11 -0.34 8 1 0.04 0.38 0.01 -0.06 -0.62 -0.03 0.06 0.58 0.03 9 6 0.01 -0.02 -0.05 -0.01 -0.06 0.02 -0.01 -0.06 0.03 10 1 -0.17 -0.19 0.53 0.09 0.09 -0.29 0.11 0.11 -0.34 11 1 0.04 0.38 0.01 0.06 0.62 0.03 0.06 0.58 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3134.9292 3136.0178 3154.8353 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2739 6.2782 6.2520 IR Inten -- 0.0000 56.1524 14.7782 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 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 3 1 0.14 -0.08 -0.04 0.14 -0.08 -0.04 0.34 -0.20 -0.10 4 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 0.55 0.01 5 1 -0.01 0.68 0.02 -0.01 0.67 0.02 0.00 -0.16 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 8 1 0.00 0.04 0.00 0.01 0.10 0.01 0.00 -0.01 0.00 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 0.01 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 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 14 1 0.01 -0.68 -0.02 -0.01 0.67 0.02 0.00 -0.16 0.00 15 1 -0.14 0.08 0.04 0.14 -0.08 -0.04 0.34 -0.20 -0.10 16 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 0.55 0.01 40 41 42 AG AG AU Frequencies -- 3155.0918 3233.1536 3233.1809 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8703 6.8705 IR Inten -- 0.0000 0.0000 45.4246 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 -0.34 0.20 0.10 -0.47 0.26 0.13 0.47 -0.26 -0.13 4 1 -0.01 -0.55 -0.01 0.02 0.43 0.01 -0.02 -0.43 -0.01 5 1 0.00 0.17 0.00 0.00 0.08 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 6 -0.03 -0.03 0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 14 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 15 1 0.34 -0.20 -0.10 0.47 -0.26 -0.13 0.47 -0.26 -0.13 16 1 0.01 0.55 0.01 -0.02 -0.43 -0.01 -0.02 -0.43 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.861621352.206511373.20453 X 0.99999 -0.00046 -0.00535 Y 0.00013 0.99817 -0.06043 Z 0.00537 0.06043 0.99816 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78128 0.06405 0.06307 Rotational constants (GHZ): 16.27923 1.33466 1.31426 Zero-point vibrational energy 374111.6 (Joules/Mol) 89.41481 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.78 115.86 174.09 316.93 501.99 (Kelvin) 567.78 665.05 900.32 963.16 1134.18 1350.10 1350.30 1352.45 1355.12 1442.37 1487.25 1490.39 1500.31 1536.83 1731.35 1800.12 1854.80 1904.56 1926.59 1932.36 1991.08 2120.62 2124.29 2170.90 2191.82 2490.85 2495.51 4346.87 4360.61 4402.18 4431.02 4510.46 4512.02 4539.10 4539.47 4651.78 4651.82 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.149841 Thermal correction to Enthalpy= 0.150786 Thermal correction to Gibbs Free Energy= 0.110902 Sum of electronic and zero-point Energies= -234.469219 Sum of electronic and thermal Energies= -234.461869 Sum of electronic and thermal Enthalpies= -234.460925 Sum of electronic and thermal Free Energies= -234.500809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.027 25.459 83.942 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 17.990 Vibration 1 0.599 1.966 4.057 Vibration 2 0.600 1.962 3.878 Vibration 3 0.609 1.932 3.084 Vibration 4 0.647 1.810 1.957 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.974398D-51 -51.011264 -117.457775 Total V=0 0.338977D+15 14.530170 33.456954 Vib (Bot) 0.205264D-63 -63.687687 -146.646319 Vib (Bot) 1 0.280388D+01 0.447760 1.031005 Vib (Bot) 2 0.255729D+01 0.407779 0.938947 Vib (Bot) 3 0.168856D+01 0.227517 0.523877 Vib (Bot) 4 0.897866D+00 -0.046789 -0.107735 Vib (Bot) 5 0.529179D+00 -0.276397 -0.636429 Vib (Bot) 6 0.453429D+00 -0.343491 -0.790917 Vib (Bot) 7 0.367291D+00 -0.434990 -1.001601 Vib (V=0) 0.714080D+02 1.853747 4.268410 Vib (V=0) 1 0.334812D+01 0.524800 1.208398 Vib (V=0) 2 0.310571D+01 0.492161 1.133242 Vib (V=0) 3 0.226103D+01 0.354307 0.815822 Vib (V=0) 4 0.152770D+01 0.184037 0.423762 Vib (V=0) 5 0.122803D+01 0.089210 0.205413 Vib (V=0) 6 0.117498D+01 0.070030 0.161251 Vib (V=0) 7 0.112041D+01 0.049375 0.113691 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162415D+06 5.210626 11.997910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014030 -0.000014731 -0.000008758 2 6 0.000019450 0.000005728 -0.000029643 3 1 0.000008469 0.000006116 0.000004439 4 1 0.000002799 0.000004189 0.000004873 5 1 -0.000008188 -0.000002921 0.000010371 6 6 -0.000012982 0.000013172 0.000033830 7 1 -0.000006820 0.000000097 -0.000002660 8 1 0.000002197 -0.000005318 -0.000006174 9 6 0.000012982 -0.000013172 -0.000033830 10 1 0.000006820 -0.000000097 0.000002660 11 1 -0.000002197 0.000005318 0.000006174 12 6 -0.000019450 -0.000005728 0.000029643 13 6 0.000014030 0.000014731 0.000008758 14 1 0.000008188 0.000002921 -0.000010371 15 1 -0.000008469 -0.000006116 -0.000004439 16 1 -0.000002799 -0.000004189 -0.000004873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033830 RMS 0.000012505 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 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02848 0.02994 0.03448 Eigenvalues --- 0.04587 0.04840 0.06022 0.06192 0.06666 Eigenvalues --- 0.07626 0.08233 0.08784 0.08862 0.11713 Eigenvalues --- 0.13025 0.14215 0.15230 0.17126 0.17254 Eigenvalues --- 0.20254 0.21388 0.24097 0.30962 0.43229 Eigenvalues --- 0.51000 0.58303 0.58572 0.69750 0.74470 Eigenvalues --- 0.81586 0.82327 0.84094 0.95157 0.96735 Eigenvalues --- 1.48133 1.48153 Angle between quadratic step and forces= 65.25 degrees. ClnCor: largest displacement from symmetrization is 1.56D-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 0.000007 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66630 -0.00001 0.00000 -0.00010 -0.00011 5.66620 Y1 0.42558 -0.00001 0.00000 -0.00003 -0.00005 0.42553 Z1 -0.25512 -0.00001 0.00000 -0.00014 -0.00018 -0.25530 X2 3.55501 0.00002 0.00000 -0.00005 -0.00005 3.55496 Y2 -0.84133 0.00001 0.00000 -0.00006 -0.00007 -0.84140 Z2 0.28114 -0.00003 0.00000 -0.00005 -0.00008 0.28106 X3 7.41468 0.00001 0.00000 0.00007 0.00006 7.41474 Y3 -0.53674 0.00001 0.00000 0.00018 0.00016 -0.53658 Z3 -0.74023 0.00000 0.00000 0.00004 -0.00002 -0.74025 X4 5.72997 0.00000 0.00000 -0.00019 -0.00018 5.72979 Y4 2.48130 0.00000 0.00000 -0.00001 -0.00003 2.48126 Z4 -0.22118 0.00000 0.00000 0.00000 -0.00004 -0.22122 X5 3.58363 -0.00001 0.00000 -0.00015 -0.00015 3.58348 Y5 -2.90353 0.00000 0.00000 -0.00007 -0.00009 -2.90362 Z5 0.21909 0.00001 0.00000 0.00028 0.00026 0.21935 X6 1.05738 -0.00001 0.00000 -0.00006 -0.00005 1.05733 Y6 0.33802 0.00001 0.00000 -0.00003 -0.00003 0.33799 Z6 0.95261 0.00003 0.00000 0.00010 0.00009 0.95270 X7 0.46164 -0.00001 0.00000 -0.00021 -0.00019 0.46145 Y7 -0.30249 0.00000 0.00000 -0.00012 -0.00012 -0.30261 Z7 2.83771 0.00000 0.00000 0.00001 0.00000 2.83771 X8 1.26264 0.00000 0.00000 -0.00001 0.00001 1.26265 Y8 2.39978 -0.00001 0.00000 -0.00005 -0.00006 2.39972 Z8 1.06255 -0.00001 0.00000 0.00007 0.00006 1.06261 X9 -1.05738 0.00001 0.00000 0.00006 0.00005 -1.05733 Y9 -0.33802 -0.00001 0.00000 0.00003 0.00003 -0.33799 Z9 -0.95261 -0.00003 0.00000 -0.00010 -0.00009 -0.95270 X10 -0.46164 0.00001 0.00000 0.00021 0.00019 -0.46145 Y10 0.30249 0.00000 0.00000 0.00012 0.00012 0.30261 Z10 -2.83771 0.00000 0.00000 -0.00001 0.00000 -2.83771 X11 -1.26264 0.00000 0.00000 0.00001 -0.00001 -1.26265 Y11 -2.39978 0.00001 0.00000 0.00005 0.00006 -2.39972 Z11 -1.06255 0.00001 0.00000 -0.00007 -0.00006 -1.06261 X12 -3.55501 -0.00002 0.00000 0.00005 0.00005 -3.55496 Y12 0.84133 -0.00001 0.00000 0.00006 0.00007 0.84140 Z12 -0.28114 0.00003 0.00000 0.00005 0.00008 -0.28106 X13 -5.66630 0.00001 0.00000 0.00010 0.00011 -5.66620 Y13 -0.42558 0.00001 0.00000 0.00003 0.00005 -0.42553 Z13 0.25512 0.00001 0.00000 0.00014 0.00018 0.25530 X14 -3.58363 0.00001 0.00000 0.00015 0.00015 -3.58348 Y14 2.90353 0.00000 0.00000 0.00007 0.00009 2.90362 Z14 -0.21909 -0.00001 0.00000 -0.00028 -0.00026 -0.21935 X15 -7.41468 -0.00001 0.00000 -0.00007 -0.00006 -7.41474 Y15 0.53674 -0.00001 0.00000 -0.00018 -0.00016 0.53658 Z15 0.74023 0.00000 0.00000 -0.00004 0.00002 0.74025 X16 -5.72997 0.00000 0.00000 0.00019 0.00018 -5.72979 Y16 -2.48130 0.00000 0.00000 0.00001 0.00003 -2.48126 Z16 0.22118 0.00000 0.00000 0.00000 0.00004 0.22122 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.407237D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C6H10|STH13|07-Dec -2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,2.99847749,0.22520787,-0.13500157|C,1.8 8123108,-0.4452124,0.14877278|H,3.92367954,-0.28403075,-0.39171254|H,3 .03216766,1.31304505,-0.11704308|H,1.8963756,-1.53648302,0.11593993|C, 0.55954294,0.17887273,0.50409984|H,0.24428961,-0.16007196,1.50164925|H ,0.66815965,1.26990785,0.56227752|C,-0.5595429461,-0.178872727,-0.5040 9984|H,-0.2442896161,0.160071963,-1.50164925|H,-0.6681596561,-1.269907 847,-0.56227752|C,-1.8812310861,0.445212403,-0.14877278|C,-2.998477496 1,-0.225207867,0.13500157|H,-1.8963756061,1.536483023,-0.11593993|H,-3 .9236795461,0.284030753,0.39171254|H,-3.0321676661,-1.313045047,0.1170 4308||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=4.949e- 009|RMSF=1.250e-005|ZeroPoint=0.1424916|Thermal=0.1498414|Dipole=0.,0. 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CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 12:49:38 2015.