Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\CR_anti_part3.chk Default route: MaxDisk=10GB --------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity opt=noeigen --------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- CR_anti_part3 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99848 -0.22521 0.135 H 3.92368 0.28403 0.39171 H 3.03217 -1.31305 0.11704 C 1.88123 0.44521 -0.14877 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 -0.66816 1.26991 0.56228 H -0.24429 -0.16007 1.50165 C -1.88123 -0.44521 0.14877 H -1.89638 -1.53648 0.11594 C -2.99848 0.22521 -0.135 H -3.92368 -0.28403 -0.39171 H -3.03217 1.31305 -0.11704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.0885 estimate D2E/DX2 ! ! R3 R(1,4) 1.3335 estimate D2E/DX2 ! ! R4 R(4,5) 1.0919 estimate D2E/DX2 ! ! R5 R(4,6) 1.5042 estimate D2E/DX2 ! ! R6 R(6,7) 1.0997 estimate D2E/DX2 ! ! R7 R(6,8) 1.098 estimate D2E/DX2 ! ! R8 R(6,9) 1.5482 estimate D2E/DX2 ! ! R9 R(9,10) 1.098 estimate D2E/DX2 ! ! R10 R(9,11) 1.0997 estimate D2E/DX2 ! ! R11 R(9,12) 1.5042 estimate D2E/DX2 ! ! R12 R(12,13) 1.0919 estimate D2E/DX2 ! ! R13 R(12,14) 1.3335 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0885 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.4752 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8653 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.659 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.9768 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.2997 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.7191 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.7727 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.7472 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.6708 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.6521 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.197 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.611 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.611 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.197 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.6708 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.6521 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.7472 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7727 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.7191 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.2997 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.9768 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8653 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.659 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.4752 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.3789 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.5813 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.904 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.7016 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -120.75 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -3.8402 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 118.5996 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 60.0245 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 176.9343 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.6259 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 57.4837 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.4509 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -64.0654 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.4509 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 64.0654 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -57.4837 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 60.6259 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -118.5996 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -176.9343 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 3.8402 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -60.0245 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 120.75 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.5813 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.7016 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.3789 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.904 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998477 -0.225208 0.135002 2 1 0 3.923680 0.284031 0.391713 3 1 0 3.032168 -1.313045 0.117043 4 6 0 1.881231 0.445212 -0.148773 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 -0.668160 1.269908 0.562278 11 1 0 -0.244290 -0.160072 1.501649 12 6 0 -1.881231 -0.445212 0.148773 13 1 0 -1.896376 -1.536483 0.115940 14 6 0 -2.998477 0.225208 -0.135002 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 H 1.086841 0.000000 3 H 1.088507 1.849564 0.000000 4 C 1.333503 2.118891 2.118203 0.000000 5 H 2.093121 2.436454 3.076380 1.091869 0.000000 6 C 2.521706 3.512004 2.790347 1.504194 2.209125 7 H 3.226859 4.139818 3.544362 2.142699 2.558141 8 H 2.647258 3.731385 2.460055 2.141067 3.095733 9 C 3.599864 4.485864 3.908455 2.540582 2.873863 10 H 3.982733 4.699578 4.534567 2.772203 2.666061 11 H 3.519589 4.336030 3.739205 2.758278 3.174483 12 C 4.884685 5.855579 4.989552 3.877823 4.274050 13 H 5.067484 6.104372 4.933606 4.274050 4.886906 14 C 6.019904 6.942416 6.228839 4.884685 5.067484 15 H 6.942416 7.906800 7.049930 5.855579 6.104372 16 H 6.228839 7.049930 6.612663 4.989552 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 2.177930 2.514775 3.082375 1.097971 0.000000 11 H 2.160909 3.059576 2.514775 1.099715 1.762648 12 C 2.540582 2.758278 2.772203 1.504194 2.141067 13 H 2.873863 3.174483 2.666061 2.209125 3.095733 14 C 3.599864 3.519589 3.982733 2.521706 2.647258 15 H 4.485864 4.336030 4.699578 3.512004 3.731385 16 H 3.908455 3.739205 4.534567 2.790347 2.460055 11 12 13 14 15 11 H 0.000000 12 C 2.142699 0.000000 13 H 2.558141 1.091869 0.000000 14 C 3.226859 1.333503 2.093121 0.000000 15 H 4.139818 2.118891 2.436454 1.086841 0.000000 16 H 3.544362 2.118203 3.076380 1.088507 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 1 0 3.923680 0.284031 0.391713 3 1 0 3.032168 -1.313045 0.117043 4 6 0 1.881231 0.445212 -0.148773 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 -0.668160 1.269908 0.562278 11 1 0 -0.244290 -0.160072 1.501649 12 6 0 -1.881231 -0.445212 0.148773 13 1 0 -1.896376 -1.536483 0.115940 14 6 0 -2.998477 0.225208 -0.135002 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 211.4827482675 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=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. 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) = -234.611702749 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0103 ********************************************************************** 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 -- -0.32900 -0.25909 -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 0.24362 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53182 0.54844 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70381 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 1.62172 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51939 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 5.007044 0.365374 0.368721 0.685005 -0.047489 -0.032350 2 H 0.365374 0.568451 -0.043780 -0.024694 -0.008205 0.004904 3 H 0.368721 -0.043780 0.574895 -0.035267 0.006120 -0.012404 4 C 0.685005 -0.024694 -0.035267 4.770333 0.367100 0.388358 5 H -0.047489 -0.008205 0.006120 0.367100 0.610166 -0.056904 6 C -0.032350 0.004904 -0.012404 0.388358 -0.056904 5.054546 7 H 0.000816 -0.000207 0.000154 -0.032397 -0.001955 0.363114 8 H -0.006770 0.000054 0.007085 -0.037930 0.005400 0.367798 9 C -0.001590 -0.000103 0.000191 -0.041030 -0.002109 0.351914 10 H 0.000082 0.000005 0.000020 -0.002063 0.004043 -0.038441 11 H 0.001648 -0.000051 0.000066 0.000499 -0.000168 -0.043985 12 C -0.000045 0.000002 -0.000008 0.003958 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002109 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001590 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000816 -0.006770 -0.001590 0.000082 0.001648 -0.000045 2 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 3 H 0.000154 0.007085 0.000191 0.000020 0.000066 -0.000008 4 C -0.032397 -0.037930 -0.041030 -0.002063 0.000499 0.003958 5 H -0.001955 0.005400 -0.002109 0.004043 -0.000168 0.000030 6 C 0.363114 0.367798 0.351914 -0.038441 -0.043985 -0.041030 7 H 0.596248 -0.035501 -0.043985 -0.004589 0.006297 0.000499 8 H -0.035501 0.597686 -0.038441 0.005349 -0.004589 -0.002063 9 C -0.043985 -0.038441 5.054546 0.367798 0.363114 0.388358 10 H -0.004589 0.005349 0.367798 0.597686 -0.035501 -0.037930 11 H 0.006297 -0.004589 0.363114 -0.035501 0.596248 -0.032397 12 C 0.000499 -0.002063 0.388358 -0.037930 -0.032397 4.770333 13 H -0.000168 0.004043 -0.056904 0.005400 -0.001955 0.367100 14 C 0.001648 0.000082 -0.032350 -0.006770 0.000816 0.685005 15 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024694 16 H 0.000066 0.000020 -0.012404 0.007085 0.000154 -0.035267 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 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002109 -0.001590 -0.000103 0.000191 7 H -0.000168 0.001648 -0.000051 0.000066 8 H 0.004043 0.000082 0.000005 0.000020 9 C -0.056904 -0.032350 0.004904 -0.012404 10 H 0.005400 -0.006770 0.000054 0.007085 11 H -0.001955 0.000816 -0.000207 0.000154 12 C 0.367100 0.685005 -0.024694 -0.035267 13 H 0.610166 -0.047489 -0.008205 0.006120 14 C -0.047489 5.007044 0.365374 0.368721 15 H -0.008205 0.365374 0.568451 -0.043780 16 H 0.006120 0.368721 -0.043780 0.574895 Mulliken charges: 1 1 C -0.340445 2 H 0.138249 3 H 0.134207 4 C -0.041852 5 H 0.123964 6 C -0.301908 7 H 0.150012 8 H 0.137773 9 C -0.301908 10 H 0.137773 11 H 0.150012 12 C -0.041852 13 H 0.123964 14 C -0.340445 15 H 0.138249 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067989 4 C 0.082112 6 C -0.014123 9 C -0.014123 12 C 0.082112 14 C -0.067989 Electronic spatial extent (au): = 926.3297 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= -38.3817 YY= -35.7642 ZZ= -40.5724 XY= 0.0853 XZ= 1.1490 YZ= -0.1016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4752 ZZ= -2.3330 XY= 0.0853 XZ= 1.1490 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= -1038.4882 YYYY= -100.1659 ZZZZ= -84.1704 XXXY= 8.2097 XXXZ= 27.8924 YYYX= 0.5447 YYYZ= -0.9708 ZZZX= -0.2428 ZZZY= -2.0619 XXYY= -187.2944 XXZZ= -215.8120 YYZZ= -33.3347 XXYZ= 1.7385 YYXZ= 0.3392 ZZXY= 0.8993 N-N= 2.114827482675D+02 E-N=-9.649320842516D+02 KE= 2.322230792251D+02 Symmetry AG KE= 1.176806154196D+02 Symmetry AU KE= 1.145424638055D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006644 0.000001464 0.000009027 2 1 0.000012925 -0.000006124 -0.000005623 3 1 -0.000006783 -0.000005527 -0.000003946 4 6 0.000012556 0.000011412 0.000006709 5 1 -0.000007800 0.000003273 -0.000010441 6 6 -0.000002996 -0.000015219 -0.000017255 7 1 -0.000025447 0.000007707 0.000003211 8 1 0.000004074 0.000005274 0.000022374 9 6 0.000002996 0.000015219 0.000017255 10 1 -0.000004074 -0.000005274 -0.000022374 11 1 0.000025447 -0.000007707 -0.000003211 12 6 -0.000012556 -0.000011412 -0.000006709 13 1 0.000007800 -0.000003273 0.000010441 14 6 0.000006644 -0.000001464 -0.000009027 15 1 -0.000012925 0.000006124 0.000005623 16 1 0.000006783 0.000005527 0.000003946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025447 RMS 0.000010744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032013 RMS 0.000011634 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00710 0.00710 0.01646 0.01646 Eigenvalues --- 0.02968 0.02968 0.02968 0.02968 0.04046 Eigenvalues --- 0.04046 0.05404 0.05404 0.09356 0.09356 Eigenvalues --- 0.12849 0.12849 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21944 0.21944 Eigenvalues --- 0.22000 0.22000 0.27808 0.31941 0.31941 Eigenvalues --- 0.33714 0.33714 0.33908 0.33908 0.34597 Eigenvalues --- 0.34597 0.34986 0.34986 0.35180 0.35180 Eigenvalues --- 0.58686 0.58686 RFO step: Lambda=-7.69822137D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027911 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05383 0.00001 0.00000 0.00002 0.00002 2.05385 R2 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R3 2.51996 0.00001 0.00000 0.00001 0.00001 2.51997 R4 2.06333 0.00000 0.00000 0.00001 0.00001 2.06335 R5 2.84251 0.00001 0.00000 0.00003 0.00003 2.84254 R6 2.07816 0.00001 0.00000 0.00002 0.00002 2.07818 R7 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R8 2.92560 -0.00003 0.00000 -0.00010 -0.00010 2.92550 R9 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R10 2.07816 0.00001 0.00000 0.00002 0.00002 2.07818 R11 2.84251 0.00001 0.00000 0.00003 0.00003 2.84254 R12 2.06333 0.00000 0.00000 0.00001 0.00001 2.06335 R13 2.51996 0.00001 0.00000 0.00001 0.00001 2.51997 R14 2.05383 0.00001 0.00000 0.00002 0.00002 2.05385 R15 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 A1 2.03288 0.00000 0.00000 -0.00002 -0.00002 2.03286 A2 2.12695 0.00002 0.00000 0.00013 0.00013 2.12708 A3 2.12335 -0.00002 0.00000 -0.00011 -0.00011 2.12324 A4 2.07654 0.00003 0.00000 0.00013 0.00013 2.07667 A5 2.18689 -0.00003 0.00000 -0.00015 -0.00015 2.18675 A6 2.01968 0.00001 0.00000 0.00002 0.00002 2.01969 A7 1.91589 0.00002 0.00000 0.00020 0.00020 1.91609 A8 1.91545 -0.00001 0.00000 -0.00010 -0.00010 1.91535 A9 1.96648 0.00000 0.00000 -0.00004 -0.00004 1.96644 A10 1.86143 0.00001 0.00000 0.00017 0.00017 1.86160 A11 1.88839 -0.00002 0.00000 -0.00011 -0.00011 1.88828 A12 1.91307 0.00000 0.00000 -0.00010 -0.00010 1.91297 A13 1.91307 0.00000 0.00000 -0.00010 -0.00010 1.91297 A14 1.88839 -0.00002 0.00000 -0.00011 -0.00011 1.88828 A15 1.96648 0.00000 0.00000 -0.00004 -0.00004 1.96644 A16 1.86143 0.00001 0.00000 0.00017 0.00017 1.86160 A17 1.91545 -0.00001 0.00000 -0.00010 -0.00010 1.91535 A18 1.91589 0.00002 0.00000 0.00020 0.00020 1.91609 A19 2.01968 0.00001 0.00000 0.00002 0.00002 2.01969 A20 2.18689 -0.00003 0.00000 -0.00015 -0.00015 2.18675 A21 2.07654 0.00003 0.00000 0.00013 0.00013 2.07667 A22 2.12695 0.00002 0.00000 0.00013 0.00013 2.12708 A23 2.12335 -0.00002 0.00000 -0.00011 -0.00011 2.12324 A24 2.03288 0.00000 0.00000 -0.00002 -0.00002 2.03286 D1 -0.00661 0.00000 0.00000 -0.00013 -0.00013 -0.00675 D2 -3.13428 0.00000 0.00000 -0.00007 -0.00007 -3.13436 D3 3.13992 0.00000 0.00000 0.00003 0.00003 3.13995 D4 0.01225 0.00000 0.00000 0.00010 0.00010 0.01234 D5 -2.10748 -0.00001 0.00000 -0.00047 -0.00047 -2.10795 D6 -0.06702 0.00001 0.00000 -0.00020 -0.00020 -0.06723 D7 2.06995 0.00000 0.00000 -0.00043 -0.00043 2.06952 D8 1.04763 -0.00001 0.00000 -0.00041 -0.00041 1.04722 D9 3.08809 0.00001 0.00000 -0.00014 -0.00014 3.08795 D10 -1.05812 0.00000 0.00000 -0.00037 -0.00037 -1.05849 D11 1.00328 0.00001 0.00000 0.00023 0.00023 1.00351 D12 -1.02016 0.00001 0.00000 0.00014 0.00014 -1.02002 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11815 0.00000 0.00000 0.00009 0.00009 -1.11806 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.02016 -0.00001 0.00000 -0.00014 -0.00014 1.02002 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11815 0.00000 0.00000 -0.00009 -0.00009 1.11806 D19 -1.00328 -0.00001 0.00000 -0.00023 -0.00023 -1.00351 D20 1.05812 0.00000 0.00000 0.00037 0.00037 1.05849 D21 -2.06995 0.00000 0.00000 0.00043 0.00043 -2.06952 D22 -3.08809 -0.00001 0.00000 0.00014 0.00014 -3.08795 D23 0.06702 -0.00001 0.00000 0.00020 0.00020 0.06723 D24 -1.04763 0.00001 0.00000 0.00041 0.00041 -1.04722 D25 2.10748 0.00001 0.00000 0.00047 0.00047 2.10795 D26 3.13428 0.00000 0.00000 0.00007 0.00007 3.13436 D27 -0.01225 0.00000 0.00000 -0.00010 -0.00010 -0.01234 D28 0.00661 0.00000 0.00000 0.00013 0.00013 0.00675 D29 -3.13992 0.00000 0.00000 -0.00003 -0.00003 -3.13995 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000893 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-3.849032D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4752 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8653 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.659 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9768 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2997 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7191 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7727 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7472 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6708 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6521 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.197 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.611 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.611 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.197 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6708 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6521 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7472 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7727 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7191 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2997 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9768 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8653 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.659 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4752 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.3789 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.5813 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.904 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.7016 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.75 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8402 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5996 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0245 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.9343 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6259 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4837 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4509 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0654 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4509 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0654 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4837 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6259 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5996 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9343 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8402 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0245 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.75 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.5813 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.7016 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.3789 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998477 -0.225208 0.135002 2 1 0 3.923680 0.284031 0.391713 3 1 0 3.032168 -1.313045 0.117043 4 6 0 1.881231 0.445212 -0.148773 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 -0.668160 1.269908 0.562278 11 1 0 -0.244290 -0.160072 1.501649 12 6 0 -1.881231 -0.445212 0.148773 13 1 0 -1.896376 -1.536483 0.115940 14 6 0 -2.998477 0.225208 -0.135002 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 H 1.086841 0.000000 3 H 1.088507 1.849564 0.000000 4 C 1.333503 2.118891 2.118203 0.000000 5 H 2.093121 2.436454 3.076380 1.091869 0.000000 6 C 2.521706 3.512004 2.790347 1.504194 2.209125 7 H 3.226859 4.139818 3.544362 2.142699 2.558141 8 H 2.647258 3.731385 2.460055 2.141067 3.095733 9 C 3.599864 4.485864 3.908455 2.540582 2.873863 10 H 3.982733 4.699578 4.534567 2.772203 2.666061 11 H 3.519589 4.336030 3.739205 2.758278 3.174483 12 C 4.884685 5.855579 4.989552 3.877823 4.274050 13 H 5.067484 6.104372 4.933606 4.274050 4.886906 14 C 6.019904 6.942416 6.228839 4.884685 5.067484 15 H 6.942416 7.906800 7.049930 5.855579 6.104372 16 H 6.228839 7.049930 6.612663 4.989552 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 2.177930 2.514775 3.082375 1.097971 0.000000 11 H 2.160909 3.059576 2.514775 1.099715 1.762648 12 C 2.540582 2.758278 2.772203 1.504194 2.141067 13 H 2.873863 3.174483 2.666061 2.209125 3.095733 14 C 3.599864 3.519589 3.982733 2.521706 2.647258 15 H 4.485864 4.336030 4.699578 3.512004 3.731385 16 H 3.908455 3.739205 4.534567 2.790347 2.460055 11 12 13 14 15 11 H 0.000000 12 C 2.142699 0.000000 13 H 2.558141 1.091869 0.000000 14 C 3.226859 1.333503 2.093121 0.000000 15 H 4.139818 2.118891 2.436454 1.086841 0.000000 16 H 3.544362 2.118203 3.076380 1.088507 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 1 0 3.923680 0.284031 0.391713 3 1 0 3.032168 -1.313045 0.117043 4 6 0 1.881231 0.445212 -0.148773 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 -0.668160 1.269908 0.562278 11 1 0 -0.244290 -0.160072 1.501649 12 6 0 -1.881231 -0.445212 0.148773 13 1 0 -1.896376 -1.536483 0.115940 14 6 0 -2.998477 0.225208 -0.135002 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 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C6H10|YLL113|08-De c-2015|0||# freq b3lyp/6-31g(d) geom=connectivity opt=noeigen||CR_anti _part3||0,1|C,2.99847749,-0.22520785,0.13500155|H,3.92367955,0.2840307 7,0.39171251|H,3.03216767,-1.31304503,0.11704305|C,1.88123108,0.445212 41,-0.14877279|H,1.89637559,1.53648303,-0.11593993|C,0.55954294,-0.178 87272,-0.50409985|H,0.2442896,0.16007199,-1.50164925|H,0.66815965,-1.2 6990784,-0.56227754|C,-0.5595429396,0.17887272,0.5040998461|H,-0.66815 96496,1.26990784,0.5622775361|H,-0.2442895996,-0.16007199,1.5016492461 |C,-1.8812310796,-0.44521241,0.1487727861|H,-1.8963755896,-1.53648303, 0.1159399261|C,-2.9984774896,0.22520785,-0.1350015539|H,-3.9236795496, -0.28403077,-0.3917125139|H,-3.0321676696,1.31304503,-0.1170430539||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=-234.6117027|RMSD=2.188e-009|RMSF =1.074e-005|Dipole=0.,0.,0.|Quadrupole=-0.1057605,1.8402833,-1.7345228 ,0.063385,0.8542265,-0.0755269|PG=CI [X(C6H10)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 17:17:53 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\CR_anti_part3.chk" ------------- CR_anti_part3 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.99847749,-0.22520785,0.13500155 H,0,3.92367955,0.28403077,0.39171251 H,0,3.03216767,-1.31304503,0.11704305 C,0,1.88123108,0.44521241,-0.14877279 H,0,1.89637559,1.53648303,-0.11593993 C,0,0.55954294,-0.17887272,-0.50409985 H,0,0.2442896,0.16007199,-1.50164925 H,0,0.66815965,-1.26990784,-0.56227754 C,0,-0.5595429396,0.17887272,0.5040998461 H,0,-0.6681596496,1.26990784,0.5622775361 H,0,-0.2442895996,-0.16007199,1.5016492461 C,0,-1.8812310796,-0.44521241,0.1487727861 H,0,-1.8963755896,-1.53648303,0.1159399261 C,0,-2.9984774896,0.22520785,-0.1350015539 H,0,-3.9236795496,-0.28403077,-0.3917125139 H,0,-3.0321676696,1.31304503,-0.1170430539 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5042 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.098 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5482 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.098 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5042 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3335 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4752 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8653 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.659 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.9768 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2997 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.7191 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.7727 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.7472 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 112.6708 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 106.6521 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.197 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.611 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.611 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.197 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.6708 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6521 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7472 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7727 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.7191 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 125.2997 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.9768 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8653 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.659 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.4752 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.3789 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.5813 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 179.904 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.7016 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -120.75 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -3.8402 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 118.5996 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 60.0245 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 176.9343 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -60.6259 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 57.4837 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -58.4509 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -64.0654 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 180.0 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 58.4509 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 64.0654 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -57.4837 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 60.6259 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -118.5996 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -176.9343 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 3.8402 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -60.0245 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 120.75 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 179.5813 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -0.7016 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 0.3789 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -179.904 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1 0 3.923680 0.284031 0.391713 3 1 0 3.032168 -1.313045 0.117043 4 6 0 1.881231 0.445212 -0.148773 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 -0.668160 1.269908 0.562278 11 1 0 -0.244290 -0.160072 1.501649 12 6 0 -1.881231 -0.445212 0.148773 13 1 0 -1.896376 -1.536483 0.115940 14 6 0 -2.998477 0.225208 -0.135002 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 H 1.086841 0.000000 3 H 1.088507 1.849564 0.000000 4 C 1.333503 2.118891 2.118203 0.000000 5 H 2.093121 2.436454 3.076380 1.091869 0.000000 6 C 2.521706 3.512004 2.790347 1.504194 2.209125 7 H 3.226859 4.139818 3.544362 2.142699 2.558141 8 H 2.647258 3.731385 2.460055 2.141067 3.095733 9 C 3.599864 4.485864 3.908455 2.540582 2.873863 10 H 3.982733 4.699578 4.534567 2.772203 2.666061 11 H 3.519589 4.336030 3.739205 2.758278 3.174483 12 C 4.884685 5.855579 4.989552 3.877823 4.274050 13 H 5.067484 6.104372 4.933606 4.274050 4.886906 14 C 6.019904 6.942416 6.228839 4.884685 5.067484 15 H 6.942416 7.906800 7.049930 5.855579 6.104372 16 H 6.228839 7.049930 6.612663 4.989552 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 2.177930 2.514775 3.082375 1.097971 0.000000 11 H 2.160909 3.059576 2.514775 1.099715 1.762648 12 C 2.540582 2.758278 2.772203 1.504194 2.141067 13 H 2.873863 3.174483 2.666061 2.209125 3.095733 14 C 3.599864 3.519589 3.982733 2.521706 2.647258 15 H 4.485864 4.336030 4.699578 3.512004 3.731385 16 H 3.908455 3.739205 4.534567 2.790347 2.460055 11 12 13 14 15 11 H 0.000000 12 C 2.142699 0.000000 13 H 2.558141 1.091869 0.000000 14 C 3.226859 1.333503 2.093121 0.000000 15 H 4.139818 2.118891 2.436454 1.086841 0.000000 16 H 3.544362 2.118203 3.076380 1.088507 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 1 0 3.923680 0.284031 0.391713 3 1 0 3.032168 -1.313045 0.117043 4 6 0 1.881231 0.445212 -0.148773 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 -0.668160 1.269908 0.562278 11 1 0 -0.244290 -0.160072 1.501649 12 6 0 -1.881231 -0.445212 0.148773 13 1 0 -1.896376 -1.536483 0.115940 14 6 0 -2.998477 0.225208 -0.135002 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 211.4827482675 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\CR_anti_part3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. SCF Done: E(RB3LYP) = -234.611702749 A.U. after 1 cycles NFock= 1 Conv=0.13D-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=27978248. 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 7.75D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.40D-08 2.88D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.34D-11 9.94D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.05D-13 4.36D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 161 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 -- -0.32900 -0.25909 -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 0.24362 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53182 0.54844 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70381 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 1.62172 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51939 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 5.007044 0.365374 0.368721 0.685005 -0.047489 -0.032350 2 H 0.365374 0.568451 -0.043780 -0.024694 -0.008205 0.004904 3 H 0.368721 -0.043780 0.574895 -0.035267 0.006120 -0.012404 4 C 0.685005 -0.024694 -0.035267 4.770333 0.367100 0.388358 5 H -0.047489 -0.008205 0.006120 0.367100 0.610166 -0.056904 6 C -0.032350 0.004904 -0.012404 0.388358 -0.056904 5.054546 7 H 0.000816 -0.000207 0.000154 -0.032397 -0.001955 0.363114 8 H -0.006770 0.000054 0.007085 -0.037930 0.005400 0.367798 9 C -0.001590 -0.000103 0.000191 -0.041030 -0.002109 0.351914 10 H 0.000082 0.000005 0.000020 -0.002063 0.004043 -0.038441 11 H 0.001648 -0.000051 0.000066 0.000499 -0.000168 -0.043985 12 C -0.000045 0.000002 -0.000008 0.003958 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002109 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001590 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000816 -0.006770 -0.001590 0.000082 0.001648 -0.000045 2 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 3 H 0.000154 0.007085 0.000191 0.000020 0.000066 -0.000008 4 C -0.032397 -0.037930 -0.041030 -0.002063 0.000499 0.003958 5 H -0.001955 0.005400 -0.002109 0.004043 -0.000168 0.000030 6 C 0.363114 0.367798 0.351914 -0.038441 -0.043985 -0.041030 7 H 0.596248 -0.035501 -0.043985 -0.004589 0.006297 0.000499 8 H -0.035501 0.597685 -0.038441 0.005349 -0.004589 -0.002063 9 C -0.043985 -0.038441 5.054546 0.367798 0.363114 0.388358 10 H -0.004589 0.005349 0.367798 0.597685 -0.035501 -0.037930 11 H 0.006297 -0.004589 0.363114 -0.035501 0.596248 -0.032397 12 C 0.000499 -0.002063 0.388358 -0.037930 -0.032397 4.770333 13 H -0.000168 0.004043 -0.056904 0.005400 -0.001955 0.367100 14 C 0.001648 0.000082 -0.032350 -0.006770 0.000816 0.685005 15 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024694 16 H 0.000066 0.000020 -0.012404 0.007085 0.000154 -0.035267 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 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002109 -0.001590 -0.000103 0.000191 7 H -0.000168 0.001648 -0.000051 0.000066 8 H 0.004043 0.000082 0.000005 0.000020 9 C -0.056904 -0.032350 0.004904 -0.012404 10 H 0.005400 -0.006770 0.000054 0.007085 11 H -0.001955 0.000816 -0.000207 0.000154 12 C 0.367100 0.685005 -0.024694 -0.035267 13 H 0.610166 -0.047489 -0.008205 0.006120 14 C -0.047489 5.007044 0.365374 0.368721 15 H -0.008205 0.365374 0.568451 -0.043780 16 H 0.006120 0.368721 -0.043780 0.574895 Mulliken charges: 1 1 C -0.340445 2 H 0.138249 3 H 0.134207 4 C -0.041852 5 H 0.123964 6 C -0.301909 7 H 0.150012 8 H 0.137773 9 C -0.301909 10 H 0.137773 11 H 0.150012 12 C -0.041852 13 H 0.123964 14 C -0.340445 15 H 0.138249 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067989 4 C 0.082112 6 C -0.014123 9 C -0.014123 12 C 0.082112 14 C -0.067989 APT charges: 1 1 C -0.106860 2 H 0.013824 3 H 0.017947 4 C 0.069951 5 H -0.013628 6 C 0.103735 7 H -0.043777 8 H -0.041191 9 C 0.103735 10 H -0.041191 11 H -0.043777 12 C 0.069951 13 H -0.013628 14 C -0.106860 15 H 0.013824 16 H 0.017947 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075090 4 C 0.056323 6 C 0.018767 9 C 0.018767 12 C 0.056323 14 C -0.075090 Electronic spatial extent (au): = 926.3297 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= -38.3817 YY= -35.7642 ZZ= -40.5724 XY= 0.0853 XZ= 1.1490 YZ= -0.1016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4752 ZZ= -2.3330 XY= 0.0853 XZ= 1.1490 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= -1038.4881 YYYY= -100.1659 ZZZZ= -84.1704 XXXY= 8.2097 XXXZ= 27.8924 YYYX= 0.5447 YYYZ= -0.9708 ZZZX= -0.2428 ZZZY= -2.0619 XXYY= -187.2944 XXZZ= -215.8120 YYZZ= -33.3347 XXYZ= 1.7385 YYXZ= 0.3392 ZZXY= 0.8993 N-N= 2.114827482675D+02 E-N=-9.649320869500D+02 KE= 2.322230800946D+02 Symmetry AG KE= 1.176806158893D+02 Symmetry AU KE= 1.145424642053D+02 Exact polarizability: 93.130 -8.575 58.948 9.512 -1.150 37.806 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 --- -18.7290 -11.6976 0.0004 0.0009 0.0010 1.6570 Low frequencies --- 72.6538 80.0714 120.0227 Diagonal vibrational polarizability: 1.5931179 0.9664415 3.7807951 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 -- 72.6538 80.0714 120.0196 Red. masses -- 2.7176 2.6701 2.4713 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0186 0.1189 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.22 0.04 0.18 -0.01 0.13 0.02 -0.10 2 1 -0.07 0.02 0.26 -0.02 0.33 -0.10 0.11 0.07 -0.12 3 1 -0.10 0.00 0.45 0.19 0.18 0.11 0.23 0.02 -0.27 4 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.04 0.13 5 1 0.07 0.01 -0.32 -0.19 0.01 -0.17 -0.06 -0.04 0.28 6 6 0.04 -0.01 -0.13 0.01 -0.18 0.05 0.06 -0.09 0.10 7 1 0.05 -0.03 -0.14 -0.05 -0.30 0.03 0.19 -0.25 0.00 8 1 0.04 -0.01 -0.10 0.11 -0.18 0.15 0.06 -0.10 0.29 9 6 0.04 -0.01 -0.13 0.01 -0.18 0.05 -0.06 0.09 -0.10 10 1 0.04 -0.01 -0.10 0.11 -0.18 0.15 -0.06 0.10 -0.29 11 1 0.05 -0.03 -0.14 -0.05 -0.30 0.03 -0.19 0.25 0.00 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.04 -0.13 13 1 0.07 0.01 -0.32 -0.19 0.01 -0.17 0.06 0.04 -0.28 14 6 -0.05 0.01 0.22 0.04 0.18 -0.01 -0.13 -0.02 0.10 15 1 -0.07 0.02 0.26 -0.02 0.33 -0.10 -0.11 -0.07 0.12 16 1 -0.10 0.00 0.45 0.19 0.18 0.11 -0.23 -0.02 0.27 4 5 6 AU AG AG Frequencies -- 219.6198 348.8847 394.1139 Red. masses -- 1.7692 2.4957 1.9805 Frc consts -- 0.0503 0.1790 0.1812 IR Inten -- 0.1586 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 1 -0.08 0.10 0.27 0.21 0.01 -0.18 0.08 -0.29 -0.15 3 1 0.17 0.05 -0.27 0.11 -0.01 0.28 -0.38 -0.06 0.01 4 6 -0.04 -0.02 0.10 0.17 0.01 -0.04 0.03 0.15 0.02 5 1 -0.17 -0.03 0.41 0.29 0.01 -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 0.05 0.09 -0.16 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 0.03 -0.03 -0.21 -0.05 -0.09 0.16 -0.23 -0.04 -0.24 11 1 0.10 0.05 -0.13 -0.11 -0.22 -0.04 -0.09 0.17 0.00 12 6 -0.04 -0.02 0.10 -0.17 -0.01 0.04 -0.03 -0.15 -0.02 13 1 -0.17 -0.03 0.41 -0.29 -0.01 0.29 -0.12 -0.15 0.09 14 6 0.01 0.04 0.03 -0.16 0.01 -0.02 0.08 0.05 0.04 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 -- 461.6411 625.5633 669.3155 Red. masses -- 1.9583 1.5567 1.4830 Frc consts -- 0.2459 0.3589 0.3914 IR Inten -- 2.8976 0.0000 20.0089 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 2 1 0.00 0.26 -0.10 -0.05 -0.09 0.49 -0.13 0.02 0.47 3 1 0.33 0.03 0.18 0.06 -0.01 -0.31 0.14 0.00 -0.28 4 6 0.00 -0.13 -0.01 0.08 0.04 -0.11 0.04 -0.01 -0.12 5 1 0.04 -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 -0.29 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 -0.29 0.05 -0.18 -0.11 0.01 -0.11 -0.06 0.02 0.20 11 1 -0.06 0.27 0.05 0.09 0.18 0.06 -0.18 -0.13 0.04 12 6 0.00 -0.13 -0.01 -0.08 -0.04 0.11 0.04 -0.01 -0.12 13 1 0.04 -0.13 -0.10 -0.03 -0.03 -0.23 -0.01 -0.02 0.21 14 6 0.10 0.03 0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 15 1 0.00 0.26 -0.10 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 -- 787.7135 938.1605 938.6523 Red. masses -- 1.2183 2.0480 1.3482 Frc consts -- 0.4454 1.0620 0.6999 IR Inten -- 4.0343 8.7051 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 1 0.00 0.06 -0.10 -0.26 0.36 -0.24 0.20 -0.08 -0.46 3 1 0.10 -0.01 0.05 0.32 -0.01 -0.13 0.02 0.02 -0.46 4 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 5 1 0.09 -0.01 0.00 0.04 -0.07 0.02 -0.05 0.01 0.00 6 6 -0.04 0.05 -0.05 0.14 0.06 0.04 -0.01 -0.03 -0.02 7 1 0.16 -0.39 -0.26 0.16 0.07 0.04 -0.02 0.00 -0.01 8 1 -0.05 0.02 0.46 0.18 0.07 0.04 -0.05 -0.03 -0.04 9 6 -0.04 0.05 -0.05 0.14 0.06 0.04 0.01 0.03 0.02 10 1 -0.05 0.02 0.46 0.18 0.07 0.04 0.05 0.03 0.04 11 1 0.16 -0.39 -0.26 0.16 0.07 0.04 0.02 0.00 0.01 12 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 13 1 0.09 -0.01 0.00 0.04 -0.07 0.02 0.05 -0.01 0.00 14 6 0.02 -0.01 0.00 -0.11 -0.03 0.02 0.01 -0.01 -0.11 15 1 0.00 0.06 -0.10 -0.26 0.36 -0.24 -0.20 0.08 0.46 16 1 0.10 -0.01 0.05 0.32 -0.01 -0.13 -0.02 -0.02 0.46 13 14 15 AU AG AG Frequencies -- 940.1099 941.7450 1002.0300 Red. masses -- 1.4007 1.4228 1.8517 Frc consts -- 0.7294 0.7435 1.0954 IR Inten -- 64.9147 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 1 -0.21 0.09 0.44 0.21 -0.32 0.16 0.14 -0.07 -0.15 3 1 -0.04 -0.02 0.47 -0.38 0.03 0.06 -0.02 -0.02 0.24 4 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.04 0.06 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 0.06 0.02 0.00 0.04 0.11 0.01 -0.38 -0.30 -0.11 8 1 0.05 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 0.05 0.02 0.02 0.19 0.10 0.19 0.03 -0.02 -0.22 11 1 0.06 0.02 0.00 -0.04 -0.11 -0.01 0.38 0.30 0.11 12 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.02 -0.04 -0.06 13 1 0.02 -0.02 -0.01 0.23 -0.03 0.07 -0.14 -0.04 -0.21 14 6 0.00 -0.01 -0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 15 1 -0.21 0.09 0.44 -0.21 0.32 -0.16 -0.14 0.07 0.15 16 1 -0.04 -0.02 0.47 0.38 -0.03 -0.06 0.02 0.02 -0.24 16 17 18 AG AU AG Frequencies -- 1033.7205 1036.0049 1042.7592 Red. masses -- 2.5094 1.0876 1.3170 Frc consts -- 1.5799 0.6878 0.8437 IR Inten -- 0.0000 19.7349 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 0.00 -0.01 0.00 0.01 2 1 0.03 -0.10 0.25 -0.03 -0.05 0.24 0.05 0.00 -0.18 3 1 -0.02 0.02 -0.27 0.02 0.02 -0.34 -0.10 0.00 0.27 4 6 0.02 0.01 -0.02 -0.02 -0.02 0.05 0.02 -0.01 -0.09 5 1 0.03 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 0.16 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 0.35 -0.04 -0.11 -0.08 -0.01 0.03 0.05 -0.01 0.06 11 1 0.15 -0.16 -0.24 0.11 0.05 -0.01 -0.03 -0.09 -0.09 12 6 -0.02 -0.01 0.02 -0.02 -0.02 0.05 -0.02 0.01 0.09 13 1 -0.03 -0.02 0.22 0.05 0.00 -0.54 0.20 0.02 -0.55 14 6 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 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 0.02 0.02 -0.34 0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1067.9762 1203.2104 1250.8605 Red. masses -- 1.3471 2.0984 1.4168 Frc consts -- 0.9053 1.7899 1.3061 IR Inten -- 9.5969 0.0000 0.5871 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 1 -0.13 0.17 0.01 -0.18 0.21 -0.04 -0.13 0.14 0.01 3 1 0.29 -0.04 -0.01 0.26 -0.04 0.07 0.14 -0.02 0.02 4 6 0.02 0.07 0.04 0.06 0.13 0.02 0.06 0.08 -0.02 5 1 0.40 0.07 -0.08 0.29 0.12 0.07 0.07 0.08 0.07 6 6 -0.06 -0.04 -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 0.46 0.11 -0.07 8 1 0.27 0.00 -0.13 -0.24 -0.15 -0.27 -0.42 -0.10 -0.04 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.01 -0.03 -0.07 0.02 10 1 0.27 0.00 -0.13 0.24 0.15 0.27 -0.42 -0.10 -0.04 11 1 -0.30 -0.06 0.04 0.07 -0.14 -0.12 0.46 0.11 -0.07 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.02 0.06 0.08 -0.02 13 1 0.40 0.07 -0.08 -0.29 -0.12 -0.07 0.07 0.08 0.07 14 6 -0.01 -0.05 -0.01 0.05 0.05 0.01 -0.04 -0.03 -0.01 15 1 -0.13 0.17 0.01 0.18 -0.21 0.04 -0.13 0.14 0.01 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 -- 1288.8193 1322.9833 1339.0673 Red. masses -- 1.2805 1.1075 1.2605 Frc consts -- 1.2532 1.1421 1.3317 IR Inten -- 6.4997 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 1 0.06 -0.08 0.06 -0.04 0.06 0.00 0.03 -0.02 0.01 3 1 -0.07 0.02 -0.04 -0.13 0.03 -0.04 -0.25 0.06 -0.07 4 6 -0.02 -0.03 -0.04 0.02 -0.01 -0.01 -0.02 -0.06 0.00 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 0.44 0.04 -0.11 0.45 -0.02 -0.20 -0.18 0.03 0.10 8 1 0.45 0.06 -0.13 -0.36 -0.02 0.15 0.22 -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 0.06 -0.13 0.36 0.02 -0.15 -0.22 0.01 0.14 11 1 0.44 0.04 -0.11 -0.45 0.02 0.20 0.18 -0.03 -0.10 12 6 -0.02 -0.03 -0.04 -0.02 0.01 0.01 0.02 0.06 0.00 13 1 0.18 -0.03 0.07 -0.26 0.02 -0.10 -0.53 0.08 -0.13 14 6 0.01 0.03 0.01 0.02 -0.03 0.00 0.01 -0.07 0.00 15 1 0.06 -0.08 0.06 0.04 -0.06 0.00 -0.03 0.02 -0.01 16 1 -0.07 0.02 -0.04 0.13 -0.03 0.04 0.25 -0.06 0.07 25 26 27 AU AG AG Frequencies -- 1343.1736 1384.1116 1473.7359 Red. masses -- 1.2398 1.4036 1.1814 Frc consts -- 1.3179 1.5843 1.5118 IR Inten -- 1.3923 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 1 0.03 -0.06 0.02 0.07 -0.11 0.04 0.22 -0.41 0.05 3 1 0.30 -0.07 0.07 0.14 -0.01 0.01 0.39 0.02 0.11 4 6 -0.01 0.06 -0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 5 1 -0.55 0.07 -0.15 0.00 0.02 -0.01 0.17 0.01 0.06 6 6 -0.03 0.02 0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 7 1 0.07 0.01 -0.03 0.41 0.00 -0.14 0.01 0.17 0.06 8 1 0.21 0.05 -0.02 0.45 0.03 -0.21 -0.09 -0.02 0.19 9 6 -0.03 0.02 0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 10 1 0.21 0.05 -0.02 -0.45 -0.03 0.21 0.09 0.02 -0.19 11 1 0.07 0.01 -0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.06 12 6 -0.01 0.06 -0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 13 1 -0.55 0.07 -0.15 0.00 -0.02 0.01 -0.17 -0.01 -0.06 14 6 0.03 -0.07 0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 15 1 0.03 -0.06 0.02 -0.07 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 -- 1476.2419 1508.5601 1523.2099 Red. masses -- 1.1822 1.1098 1.1068 Frc consts -- 1.5179 1.4881 1.5131 IR Inten -- 1.5063 0.0000 5.6170 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 2 1 -0.23 0.43 -0.05 -0.06 0.13 -0.02 -0.04 0.08 -0.01 3 1 -0.41 -0.02 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 4 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 7 1 -0.01 -0.11 -0.04 0.02 0.46 0.13 0.00 0.47 0.13 8 1 0.09 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 0.09 0.02 -0.10 -0.20 0.03 -0.44 0.16 -0.03 0.46 11 1 -0.01 -0.11 -0.04 -0.02 -0.46 -0.13 0.00 0.47 0.13 12 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 14 6 0.02 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 15 1 -0.23 0.43 -0.05 0.06 -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 -- 1731.0158 1734.3112 3021.7477 Red. masses -- 4.4562 4.5038 1.0619 Frc consts -- 7.8672 7.9815 5.7127 IR Inten -- 0.0000 18.1450 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 2 1 0.02 0.32 0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 3 1 -0.31 -0.17 -0.09 0.30 0.17 0.08 0.00 -0.01 0.00 4 6 -0.26 0.11 -0.07 0.27 -0.11 0.07 0.00 0.00 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 0.57 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 0.11 0.01 0.02 0.13 0.02 0.02 0.04 -0.32 0.00 11 1 -0.10 -0.03 0.00 -0.07 -0.03 -0.01 -0.18 0.20 -0.57 12 6 0.26 -0.11 0.07 0.27 -0.11 0.07 0.00 0.00 0.00 13 1 -0.25 -0.13 -0.07 -0.26 -0.12 -0.07 0.00 -0.02 0.00 14 6 -0.23 0.12 -0.06 -0.22 0.12 -0.06 0.00 0.00 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 -- 3031.3742 3060.2695 3080.2901 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7460 6.0598 6.1634 IR Inten -- 53.6113 0.0000 35.8494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 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 0.54 0.09 -0.09 0.28 -0.10 0.11 -0.34 8 1 -0.04 0.38 0.01 0.06 -0.63 -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 -0.04 0.38 0.01 -0.06 0.63 0.03 -0.06 0.58 0.03 11 1 0.17 -0.19 0.54 -0.09 0.09 -0.28 -0.10 0.11 -0.34 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 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 -- 3135.8770 3136.9367 3155.4921 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2550 IR Inten -- 0.0000 56.0617 14.7384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 2 1 -0.14 -0.08 -0.04 -0.14 -0.08 -0.04 0.34 0.20 0.09 3 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 -0.01 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 5 1 0.01 0.68 0.02 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 0.00 -0.04 0.00 -0.01 0.10 0.01 0.00 0.01 0.00 11 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 13 1 -0.01 -0.68 -0.02 0.01 0.67 0.02 0.00 0.16 0.00 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 15 1 0.14 0.08 0.04 -0.14 -0.08 -0.04 0.34 0.20 0.09 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 -0.55 -0.01 40 41 42 AG AG AU Frequencies -- 3155.7508 3233.9056 3233.9325 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8737 IR Inten -- 0.0000 0.0000 45.4775 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 1 -0.34 -0.20 -0.09 0.47 0.26 0.13 -0.47 -0.26 -0.13 3 1 -0.01 0.55 0.01 -0.02 0.42 0.01 0.02 -0.43 -0.01 4 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.17 0.00 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 -0.03 0.03 -0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 0.34 0.20 0.09 -0.47 -0.26 -0.13 -0.47 -0.26 -0.13 16 1 0.01 -0.55 -0.01 0.02 -0.42 -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 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 -- 110.861621352.206511373.20453 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 374106.0 (Joules/Mol) 89.41347 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.53 115.20 172.68 315.98 501.97 (Kelvin) 567.04 664.20 900.04 962.99 1133.34 1349.80 1350.51 1352.61 1354.96 1441.70 1487.29 1490.58 1500.30 1536.58 1731.15 1799.71 1854.32 1903.48 1926.62 1932.52 1991.43 2120.37 2123.98 2170.48 2191.56 2490.54 2495.28 4347.62 4361.47 4403.04 4431.84 4511.82 4513.35 4540.04 4540.42 4652.86 4652.90 Zero-point correction= 0.142489 (Hartree/Particle) Thermal correction to Energy= 0.149846 Thermal correction to Enthalpy= 0.150790 Thermal correction to Gibbs Free Energy= 0.110878 Sum of electronic and zero-point Energies= -234.469213 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500825 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.468 84.003 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.506 18.050 Vibration 1 0.599 1.967 4.080 Vibration 2 0.600 1.963 3.889 Vibration 3 0.609 1.933 3.100 Vibration 4 0.647 1.811 1.962 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.483 0.985 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.999473D-51 -51.000229 -117.432367 Total V=0 0.346913D+15 14.540221 33.480096 Vib (Bot) 0.210546D-63 -63.676653 -146.620911 Vib (Bot) 1 0.283767D+01 0.452962 1.042983 Vib (Bot) 2 0.257197D+01 0.410266 0.944672 Vib (Bot) 3 0.170269D+01 0.231137 0.532212 Vib (Bot) 4 0.900808D+00 -0.045368 -0.104463 Vib (Bot) 5 0.529209D+00 -0.276373 -0.636372 Vib (Bot) 6 0.454186D+00 -0.342767 -0.789249 Vib (Bot) 7 0.367942D+00 -0.434221 -0.999831 Vib (V=0) 0.730798D+02 1.863798 4.291552 Vib (V=0) 1 0.338138D+01 0.529094 1.218285 Vib (V=0) 2 0.312012D+01 0.494171 1.137871 Vib (V=0) 3 0.227459D+01 0.356903 0.821800 Vib (V=0) 4 0.153027D+01 0.184768 0.425444 Vib (V=0) 5 0.122805D+01 0.089217 0.205431 Vib (V=0) 6 0.117549D+01 0.070218 0.161684 Vib (V=0) 7 0.112079D+01 0.049525 0.114034 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 -0.000006628 0.000001452 0.000009032 2 1 0.000012923 -0.000006123 -0.000005623 3 1 -0.000006785 -0.000005528 -0.000003947 4 6 0.000012551 0.000011432 0.000006710 5 1 -0.000007802 0.000003271 -0.000010441 6 6 -0.000002989 -0.000015228 -0.000017273 7 1 -0.000025449 0.000007707 0.000003212 8 1 0.000004073 0.000005273 0.000022376 9 6 0.000002989 0.000015228 0.000017273 10 1 -0.000004073 -0.000005273 -0.000022376 11 1 0.000025449 -0.000007707 -0.000003212 12 6 -0.000012551 -0.000011432 -0.000006710 13 1 0.000007802 -0.000003271 0.000010441 14 6 0.000006628 -0.000001452 -0.000009032 15 1 -0.000012923 0.000006123 0.000005623 16 1 0.000006785 0.000005528 0.000003947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025449 RMS 0.000010746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032017 RMS 0.000011635 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 --- 0.00220 0.00230 0.00276 0.01865 0.01874 Eigenvalues --- 0.03147 0.03169 0.03837 0.03905 0.03979 Eigenvalues --- 0.04388 0.04519 0.04520 0.07898 0.07983 Eigenvalues --- 0.10096 0.10844 0.10907 0.11366 0.11483 Eigenvalues --- 0.12485 0.13281 0.14128 0.15444 0.16958 Eigenvalues --- 0.17180 0.20691 0.26664 0.30593 0.31579 Eigenvalues --- 0.32732 0.32862 0.33627 0.33967 0.34972 Eigenvalues --- 0.34989 0.35863 0.35870 0.36365 0.36372 Eigenvalues --- 0.64226 0.64256 Angle between quadratic step and forces= 72.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072293 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.05D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05383 0.00001 0.00000 0.00002 0.00002 2.05385 R2 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 R3 2.51996 0.00001 0.00000 0.00001 0.00001 2.51997 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84251 0.00001 0.00000 0.00005 0.00005 2.84257 R6 2.07816 0.00001 0.00000 0.00000 0.00000 2.07816 R7 2.07486 -0.00001 0.00000 -0.00003 -0.00003 2.07484 R8 2.92560 -0.00003 0.00000 0.00000 0.00000 2.92560 R9 2.07486 -0.00001 0.00000 -0.00003 -0.00003 2.07484 R10 2.07816 0.00001 0.00000 0.00000 0.00000 2.07816 R11 2.84251 0.00001 0.00000 0.00005 0.00005 2.84257 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51996 0.00001 0.00000 0.00001 0.00001 2.51997 R14 2.05383 0.00001 0.00000 0.00002 0.00002 2.05385 R15 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 A1 2.03288 0.00000 0.00000 -0.00003 -0.00003 2.03285 A2 2.12695 0.00002 0.00000 0.00019 0.00019 2.12714 A3 2.12335 -0.00002 0.00000 -0.00017 -0.00017 2.12318 A4 2.07654 0.00003 0.00000 0.00019 0.00019 2.07673 A5 2.18689 -0.00003 0.00000 -0.00025 -0.00025 2.18665 A6 2.01968 0.00001 0.00000 0.00005 0.00005 2.01973 A7 1.91589 0.00002 0.00000 0.00024 0.00024 1.91613 A8 1.91545 -0.00001 0.00000 -0.00012 -0.00012 1.91533 A9 1.96648 0.00000 0.00000 -0.00008 -0.00008 1.96640 A10 1.86143 0.00001 0.00000 0.00022 0.00022 1.86165 A11 1.88839 -0.00002 0.00000 -0.00014 -0.00014 1.88825 A12 1.91307 0.00000 0.00000 -0.00010 -0.00010 1.91297 A13 1.91307 0.00000 0.00000 -0.00010 -0.00010 1.91297 A14 1.88839 -0.00002 0.00000 -0.00014 -0.00014 1.88825 A15 1.96648 0.00000 0.00000 -0.00008 -0.00008 1.96640 A16 1.86143 0.00001 0.00000 0.00022 0.00022 1.86165 A17 1.91545 -0.00001 0.00000 -0.00012 -0.00012 1.91533 A18 1.91589 0.00002 0.00000 0.00024 0.00024 1.91613 A19 2.01968 0.00001 0.00000 0.00005 0.00005 2.01973 A20 2.18689 -0.00003 0.00000 -0.00025 -0.00025 2.18665 A21 2.07654 0.00003 0.00000 0.00019 0.00019 2.07673 A22 2.12695 0.00002 0.00000 0.00019 0.00019 2.12714 A23 2.12335 -0.00002 0.00000 -0.00017 -0.00017 2.12318 A24 2.03288 0.00000 0.00000 -0.00003 -0.00003 2.03285 D1 -0.00661 0.00000 0.00000 -0.00009 -0.00009 -0.00670 D2 -3.13428 0.00000 0.00000 0.00012 0.00012 -3.13416 D3 3.13992 0.00000 0.00000 0.00005 0.00005 3.13997 D4 0.01225 0.00000 0.00000 0.00027 0.00027 0.01252 D5 -2.10748 -0.00001 0.00000 -0.00140 -0.00140 -2.10889 D6 -0.06702 0.00001 0.00000 -0.00106 -0.00106 -0.06808 D7 2.06995 0.00000 0.00000 -0.00133 -0.00133 2.06862 D8 1.04763 -0.00001 0.00000 -0.00119 -0.00119 1.04643 D9 3.08809 0.00001 0.00000 -0.00085 -0.00085 3.08723 D10 -1.05812 0.00000 0.00000 -0.00113 -0.00113 -1.05925 D11 1.00328 0.00001 0.00000 0.00028 0.00028 1.00356 D12 -1.02016 0.00001 0.00000 0.00015 0.00015 -1.02001 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11815 0.00000 0.00000 0.00013 0.00013 -1.11802 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.02016 -0.00001 0.00000 -0.00015 -0.00015 1.02001 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11815 0.00000 0.00000 -0.00013 -0.00013 1.11802 D19 -1.00328 -0.00001 0.00000 -0.00028 -0.00028 -1.00356 D20 1.05812 0.00000 0.00000 0.00113 0.00113 1.05925 D21 -2.06995 0.00000 0.00000 0.00133 0.00133 -2.06862 D22 -3.08809 -0.00001 0.00000 0.00085 0.00085 -3.08723 D23 0.06702 -0.00001 0.00000 0.00106 0.00106 0.06808 D24 -1.04763 0.00001 0.00000 0.00119 0.00119 -1.04643 D25 2.10748 0.00001 0.00000 0.00140 0.00140 2.10889 D26 3.13428 0.00000 0.00000 -0.00012 -0.00012 3.13416 D27 -0.01225 0.00000 0.00000 -0.00027 -0.00027 -0.01252 D28 0.00661 0.00000 0.00000 0.00009 0.00009 0.00670 D29 -3.13992 0.00000 0.00000 -0.00005 -0.00005 -3.13997 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 17:18:27 2015.