Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5268. 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 21-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Anti2_ci_freq0K.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq hf/3-21g geom=connectivity temperature=0.0001 -------------------------------------------------------- 1/18=20,19=15,38=1,57=2,112=-100/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Anti2_ci_freq0K --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.87017 0.45429 0.16916 H -1.89032 1.53103 0.16487 C -2.95606 -0.21907 -0.14665 H -2.97482 -1.29355 -0.15292 H -3.87267 0.27433 -0.40837 C -0.54392 -0.16943 0.52776 H -0.20985 0.19891 1.49266 H -0.6493 -1.24637 0.60372 C 0.54392 0.16943 -0.52776 H 0.20985 -0.19891 -1.49266 H 0.6493 1.24637 -0.60372 C 1.87017 -0.45429 -0.16916 H 1.89032 -1.53103 -0.16487 C 2.95606 0.21907 0.14665 H 2.97482 1.29355 0.15292 H 3.87267 -0.27433 0.40837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 estimate D2E/DX2 ! ! R2 R(1,3) 1.3162 estimate D2E/DX2 ! ! R3 R(1,6) 1.5088 estimate D2E/DX2 ! ! R4 R(3,4) 1.0747 estimate D2E/DX2 ! ! R5 R(3,5) 1.0734 estimate D2E/DX2 ! ! R6 R(6,7) 1.0855 estimate D2E/DX2 ! ! R7 R(6,8) 1.0847 estimate D2E/DX2 ! ! R8 R(6,9) 1.5532 estimate D2E/DX2 ! ! R9 R(9,10) 1.0855 estimate D2E/DX2 ! ! R10 R(9,11) 1.0847 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6774 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.5122 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.8019 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8246 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8623 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3127 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.9689 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9779 estimate D2E/DX2 ! ! A9 A(1,6,9) 111.3427 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7302 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3307 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4043 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3307 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4043 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3427 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7302 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9689 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9779 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5122 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8019 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6774 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8246 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8623 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3127 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.9568 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -0.2001 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 1.1545 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -179.0888 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 55.7775 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 174.2576 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -64.3041 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -125.2923 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -6.8122 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 114.6261 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -58.955 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 58.2281 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8169 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.955 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8169 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2281 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3041 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6261 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -55.7775 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 125.2923 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.2576 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.8122 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1545 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0888 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9568 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.870168 0.454291 0.169159 2 1 0 -1.890325 1.531032 0.164872 3 6 0 -2.956062 -0.219074 -0.146646 4 1 0 -2.974819 -1.293553 -0.152920 5 1 0 -3.872670 0.274326 -0.408369 6 6 0 -0.543920 -0.169428 0.527757 7 1 0 -0.209849 0.198909 1.492657 8 1 0 -0.649299 -1.246365 0.603717 9 6 0 0.543920 0.169428 -0.527757 10 1 0 0.209849 -0.198909 -1.492657 11 1 0 0.649299 1.246365 -0.603717 12 6 0 1.870168 -0.454291 -0.169159 13 1 0 1.890325 -1.531032 -0.164872 14 6 0 2.956062 0.219074 0.146646 15 1 0 2.974819 1.293553 0.152920 16 1 0 3.872670 -0.274326 0.408369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.316176 2.072610 0.000000 4 H 2.092593 3.042269 1.074661 0.000000 5 H 2.091875 2.416114 1.073365 1.824729 0.000000 6 C 1.508824 2.199104 2.505138 2.763376 3.486234 7 H 2.138580 2.522214 3.225479 3.546889 4.127450 8 H 2.138128 3.073543 2.634298 2.445969 3.704988 9 C 2.528767 2.873891 3.542041 3.829144 4.419449 10 H 2.741308 3.186036 3.440225 3.624258 4.250482 11 H 2.751806 2.668606 3.918553 4.448442 4.629388 12 C 3.863948 4.265488 4.832011 4.917166 5.793815 13 H 4.265488 4.876298 5.020860 4.870951 6.044065 14 C 4.832011 5.020860 5.935589 6.128061 6.851473 15 H 4.917166 4.870951 6.128061 6.494986 6.945644 16 H 5.793815 6.044065 6.851473 6.945644 7.807585 6 7 8 9 10 6 C 0.000000 7 H 1.085499 0.000000 8 H 1.084743 1.752754 0.000000 9 C 1.553168 2.156643 2.169903 0.000000 10 H 2.156643 3.040806 2.496013 1.085499 0.000000 11 H 2.169903 2.496013 3.059079 1.084743 1.752754 12 C 2.528767 2.741308 2.751806 1.508824 2.138580 13 H 2.873891 3.186036 2.668606 2.199104 2.522214 14 C 3.542041 3.440225 3.918553 2.505138 3.225479 15 H 3.829144 3.624258 4.448442 2.763376 3.546889 16 H 4.419449 4.250482 4.629388 3.486234 4.127450 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 H 3.073543 1.076939 0.000000 14 C 2.634298 1.316176 2.072610 0.000000 15 H 2.445969 2.092593 3.042269 1.074661 0.000000 16 H 3.704988 2.091875 2.416114 1.073365 1.824729 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 -1.870168 0.454291 0.169159 2 1 0 -1.890325 1.531032 0.164872 3 6 0 -2.956062 -0.219074 -0.146646 4 1 0 -2.974819 -1.293553 -0.152920 5 1 0 -3.872670 0.274326 -0.408369 6 6 0 -0.543920 -0.169428 0.527757 7 1 0 -0.209849 0.198909 1.492657 8 1 0 -0.649299 -1.246365 0.603717 9 6 0 0.543920 0.169428 -0.527757 10 1 0 0.209849 -0.198909 -1.492657 11 1 0 0.649299 1.246365 -0.603717 12 6 0 1.870168 -0.454291 -0.169159 13 1 0 1.890325 -1.531032 -0.164872 14 6 0 2.956062 0.219074 0.146646 15 1 0 2.974819 1.293553 0.152920 16 1 0 3.872670 -0.274326 0.408369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982967 1.3639927 1.3467951 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951520901 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (AU) (AG) (AU) (AG) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.692535162 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268918 0.398249 0.544539 -0.054800 -0.051146 0.273799 2 H 0.398249 0.459279 -0.040978 0.002309 -0.002115 -0.040138 3 C 0.544539 -0.040978 5.195600 0.399803 0.396011 -0.080130 4 H -0.054800 0.002309 0.399803 0.469523 -0.021665 -0.001949 5 H -0.051146 -0.002115 0.396011 -0.021665 0.466157 0.002628 6 C 0.273799 -0.040138 -0.080130 -0.001949 0.002628 5.462845 7 H -0.045537 -0.000554 0.000956 0.000058 -0.000059 0.382627 8 H -0.049618 0.002210 0.001782 0.002262 0.000055 0.391660 9 C -0.082152 -0.000138 0.000756 0.000056 -0.000070 0.234723 10 H 0.000962 0.000209 0.000921 0.000062 -0.000010 -0.049128 11 H -0.000101 0.001402 0.000182 0.000003 0.000000 -0.043475 12 C 0.004458 -0.000032 -0.000055 -0.000001 0.000001 -0.082152 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 -0.000138 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.000756 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.045537 -0.049618 -0.082152 0.000962 -0.000101 0.004458 2 H -0.000554 0.002210 -0.000138 0.000209 0.001402 -0.000032 3 C 0.000956 0.001782 0.000756 0.000921 0.000182 -0.000055 4 H 0.000058 0.002262 0.000056 0.000062 0.000003 -0.000001 5 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 6 C 0.382627 0.391660 0.234723 -0.049128 -0.043475 -0.082152 7 H 0.501005 -0.022558 -0.049128 0.003368 -0.001042 0.000962 8 H -0.022558 0.499209 -0.043475 -0.001042 0.002810 -0.000101 9 C -0.049128 -0.043475 5.462845 0.382627 0.391660 0.273799 10 H 0.003368 -0.001042 0.382627 0.501005 -0.022558 -0.045537 11 H -0.001042 0.002810 0.391660 -0.022558 0.499209 -0.049618 12 C 0.000962 -0.000101 0.273799 -0.045537 -0.049618 5.268918 13 H 0.000209 0.001402 -0.040138 -0.000554 0.002210 0.398249 14 C 0.000921 0.000182 -0.080130 0.000956 0.001782 0.544539 15 H 0.000062 0.000003 -0.001949 0.000058 0.002262 -0.054800 16 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051146 13 14 15 16 1 C -0.000032 -0.000055 -0.000001 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000138 0.000756 0.000056 -0.000070 7 H 0.000209 0.000921 0.000062 -0.000010 8 H 0.001402 0.000182 0.000003 0.000000 9 C -0.040138 -0.080130 -0.001949 0.002628 10 H -0.000554 0.000956 0.000058 -0.000059 11 H 0.002210 0.001782 0.002262 0.000055 12 C 0.398249 0.544539 -0.054800 -0.051146 13 H 0.459279 -0.040978 0.002309 -0.002115 14 C -0.040978 5.195600 0.399803 0.396011 15 H 0.002309 0.399803 0.469523 -0.021665 16 H -0.002115 0.396011 -0.021665 0.466157 Mulliken charges: 1 1 C -0.207483 2 H 0.220296 3 C -0.419389 4 H 0.204340 5 H 0.210213 6 C -0.451915 7 H 0.228722 8 H 0.215218 9 C -0.451915 10 H 0.228722 11 H 0.215218 12 C -0.207483 13 H 0.220296 14 C -0.419389 15 H 0.204340 16 H 0.210213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012812 3 C -0.004837 6 C -0.007975 9 C -0.007975 12 C 0.012812 14 C -0.004837 Electronic spatial extent (au): = 910.1986 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= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 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= -1018.0617 YYYY= -93.2271 ZZZZ= -87.8646 XXXY= -3.8764 XXXZ= 36.2285 YYYX= 1.7138 YYYZ= 0.1118 ZZZX= 1.0237 ZZZY= 1.3293 XXYY= -183.1788 XXZZ= -217.8677 YYZZ= -33.4110 XXYZ= -1.2676 YYXZ= 0.6122 ZZXY= 0.2016 N-N= 2.130951520901D+02 E-N=-9.643652490851D+02 KE= 2.312826995407D+02 Symmetry AG KE= 1.171594882054D+02 Symmetry AU KE= 1.141232113353D+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 -0.000037730 -0.000047002 -0.000091319 2 1 0.000006026 -0.000006539 0.000004115 3 6 -0.000001744 0.000032354 0.000085784 4 1 0.000010077 0.000008087 -0.000036854 5 1 -0.000011326 -0.000005765 -0.000011766 6 6 0.000094970 0.000083254 -0.000059373 7 1 0.000022782 -0.000020196 0.000043843 8 1 0.000002627 0.000000541 0.000006244 9 6 -0.000094970 -0.000083254 0.000059373 10 1 -0.000022782 0.000020196 -0.000043843 11 1 -0.000002627 -0.000000541 -0.000006244 12 6 0.000037730 0.000047002 0.000091319 13 1 -0.000006026 0.000006539 -0.000004115 14 6 0.000001744 -0.000032354 -0.000085784 15 1 -0.000010077 -0.000008087 0.000036854 16 1 0.000011326 0.000005765 0.000011766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094970 RMS 0.000043143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110089 RMS 0.000021758 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62894 0.62894 RFO step: Lambda=-3.32496045D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026179 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03512 -0.00001 0.00000 -0.00002 -0.00002 2.03510 R2 2.48721 -0.00002 0.00000 -0.00004 -0.00004 2.48717 R3 2.85127 0.00003 0.00000 0.00011 0.00011 2.85137 R4 2.03082 -0.00001 0.00000 -0.00002 -0.00002 2.03079 R5 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 R6 2.05130 0.00004 0.00000 0.00011 0.00011 2.05141 R7 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R8 2.93506 -0.00011 0.00000 -0.00040 -0.00040 2.93466 R9 2.05130 0.00004 0.00000 0.00011 0.00011 2.05141 R10 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R11 2.85127 0.00003 0.00000 0.00011 0.00011 2.85137 R12 2.03512 -0.00001 0.00000 -0.00002 -0.00002 2.03510 R13 2.48721 -0.00002 0.00000 -0.00004 -0.00004 2.48717 R14 2.03082 -0.00001 0.00000 -0.00002 -0.00002 2.03079 R15 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 A1 2.08876 -0.00001 0.00000 -0.00003 -0.00003 2.08874 A2 2.01607 -0.00002 0.00000 -0.00011 -0.00011 2.01595 A3 2.17820 0.00003 0.00000 0.00016 0.00015 2.17836 A4 2.12624 -0.00001 0.00000 -0.00004 -0.00004 2.12620 A5 2.12690 0.00002 0.00000 0.00010 0.00010 2.12699 A6 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.02999 A7 1.91932 0.00002 0.00000 0.00031 0.00031 1.91963 A8 1.91948 0.00000 0.00000 -0.00012 -0.00012 1.91936 A9 1.94330 -0.00001 0.00000 -0.00001 -0.00001 1.94328 A10 1.88025 -0.00001 0.00000 -0.00020 -0.00020 1.88005 A11 1.89073 0.00001 0.00000 0.00014 0.00014 1.89087 A12 1.90946 0.00000 0.00000 -0.00012 -0.00012 1.90934 A13 1.89073 0.00001 0.00000 0.00014 0.00014 1.89087 A14 1.90946 0.00000 0.00000 -0.00012 -0.00012 1.90934 A15 1.94330 -0.00001 0.00000 -0.00001 -0.00001 1.94328 A16 1.88025 -0.00001 0.00000 -0.00020 -0.00020 1.88005 A17 1.91932 0.00002 0.00000 0.00031 0.00031 1.91963 A18 1.91948 0.00000 0.00000 -0.00012 -0.00012 1.91936 A19 2.01607 -0.00002 0.00000 -0.00011 -0.00011 2.01595 A20 2.17820 0.00003 0.00000 0.00016 0.00015 2.17836 A21 2.08876 -0.00001 0.00000 -0.00003 -0.00003 2.08874 A22 2.12624 -0.00001 0.00000 -0.00004 -0.00004 2.12620 A23 2.12690 0.00002 0.00000 0.00010 0.00010 2.12699 A24 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.02999 D1 -3.14084 -0.00003 0.00000 -0.00067 -0.00067 -3.14151 D2 -0.00349 0.00001 0.00000 0.00058 0.00058 -0.00291 D3 0.02015 -0.00004 0.00000 -0.00139 -0.00139 0.01876 D4 -3.12569 0.00000 0.00000 -0.00014 -0.00014 -3.12583 D5 0.97350 0.00000 0.00000 -0.00021 -0.00021 0.97329 D6 3.04137 0.00000 0.00000 -0.00034 -0.00034 3.04103 D7 -1.12232 -0.00001 0.00000 -0.00058 -0.00058 -1.12290 D8 -2.18676 0.00001 0.00000 0.00049 0.00049 -2.18627 D9 -0.11890 0.00001 0.00000 0.00036 0.00036 -0.11853 D10 2.00060 0.00000 0.00000 0.00012 0.00012 2.00072 D11 -1.02896 0.00002 0.00000 0.00047 0.00047 -1.02849 D12 1.01627 0.00001 0.00000 0.00024 0.00024 1.01651 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09636 -0.00001 0.00000 -0.00023 -0.00023 -1.09659 D16 1.02896 -0.00002 0.00000 -0.00047 -0.00047 1.02849 D17 1.09636 0.00001 0.00000 0.00023 0.00023 1.09659 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01627 -0.00001 0.00000 -0.00024 -0.00024 -1.01651 D20 1.12232 0.00001 0.00000 0.00058 0.00058 1.12290 D21 -2.00060 0.00000 0.00000 -0.00012 -0.00012 -2.00072 D22 -0.97350 0.00000 0.00000 0.00021 0.00021 -0.97329 D23 2.18676 -0.00001 0.00000 -0.00049 -0.00049 2.18627 D24 -3.04137 0.00000 0.00000 0.00034 0.00034 -3.04103 D25 0.11890 -0.00001 0.00000 -0.00036 -0.00036 0.11853 D26 -0.02015 0.00004 0.00000 0.00139 0.00139 -0.01876 D27 3.12569 0.00000 0.00000 0.00014 0.00014 3.12583 D28 3.14084 0.00003 0.00000 0.00067 0.00067 3.14151 D29 0.00349 -0.00001 0.00000 -0.00058 -0.00058 0.00291 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.662533D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3162 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0747 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0847 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0847 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6774 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5122 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.8019 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8246 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3127 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9689 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9779 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.3427 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7302 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3307 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4043 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3307 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4043 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3427 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7302 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9689 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9779 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5122 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8246 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3127 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.9568 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.2001 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 1.1545 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.0888 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 55.7775 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 174.2576 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -64.3041 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -125.2923 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -6.8122 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 114.6261 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -58.955 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 58.2281 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8169 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.955 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8169 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2281 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3041 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6261 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.7775 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.2923 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.2576 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.8122 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1545 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0888 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9568 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870168 0.454291 0.169159 2 1 0 -1.890325 1.531032 0.164872 3 6 0 -2.956062 -0.219074 -0.146646 4 1 0 -2.974819 -1.293553 -0.152920 5 1 0 -3.872670 0.274326 -0.408369 6 6 0 -0.543920 -0.169428 0.527757 7 1 0 -0.209849 0.198909 1.492657 8 1 0 -0.649299 -1.246365 0.603717 9 6 0 0.543920 0.169428 -0.527757 10 1 0 0.209849 -0.198909 -1.492657 11 1 0 0.649299 1.246365 -0.603717 12 6 0 1.870168 -0.454291 -0.169159 13 1 0 1.890325 -1.531032 -0.164872 14 6 0 2.956062 0.219074 0.146646 15 1 0 2.974819 1.293553 0.152920 16 1 0 3.872670 -0.274326 0.408369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.316176 2.072610 0.000000 4 H 2.092593 3.042269 1.074661 0.000000 5 H 2.091875 2.416114 1.073365 1.824729 0.000000 6 C 1.508824 2.199104 2.505138 2.763376 3.486234 7 H 2.138580 2.522214 3.225479 3.546889 4.127450 8 H 2.138128 3.073543 2.634298 2.445969 3.704988 9 C 2.528767 2.873891 3.542041 3.829144 4.419449 10 H 2.741308 3.186036 3.440225 3.624258 4.250482 11 H 2.751806 2.668606 3.918553 4.448442 4.629388 12 C 3.863948 4.265488 4.832011 4.917166 5.793815 13 H 4.265488 4.876298 5.020860 4.870951 6.044065 14 C 4.832011 5.020860 5.935589 6.128061 6.851473 15 H 4.917166 4.870951 6.128061 6.494986 6.945644 16 H 5.793815 6.044065 6.851473 6.945644 7.807585 6 7 8 9 10 6 C 0.000000 7 H 1.085499 0.000000 8 H 1.084743 1.752754 0.000000 9 C 1.553168 2.156643 2.169903 0.000000 10 H 2.156643 3.040806 2.496013 1.085499 0.000000 11 H 2.169903 2.496013 3.059079 1.084743 1.752754 12 C 2.528767 2.741308 2.751806 1.508824 2.138580 13 H 2.873891 3.186036 2.668606 2.199104 2.522214 14 C 3.542041 3.440225 3.918553 2.505138 3.225479 15 H 3.829144 3.624258 4.448442 2.763376 3.546889 16 H 4.419449 4.250482 4.629388 3.486234 4.127450 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 H 3.073543 1.076939 0.000000 14 C 2.634298 1.316176 2.072610 0.000000 15 H 2.445969 2.092593 3.042269 1.074661 0.000000 16 H 3.704988 2.091875 2.416114 1.073365 1.824729 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 -1.870168 0.454291 0.169159 2 1 0 -1.890325 1.531032 0.164872 3 6 0 -2.956062 -0.219074 -0.146646 4 1 0 -2.974819 -1.293553 -0.152920 5 1 0 -3.872670 0.274326 -0.408369 6 6 0 -0.543920 -0.169428 0.527757 7 1 0 -0.209849 0.198909 1.492657 8 1 0 -0.649299 -1.246365 0.603717 9 6 0 0.543920 0.169428 -0.527757 10 1 0 0.209849 -0.198909 -1.492657 11 1 0 0.649299 1.246365 -0.603717 12 6 0 1.870168 -0.454291 -0.169159 13 1 0 1.890325 -1.531032 -0.164872 14 6 0 2.956062 0.219074 0.146646 15 1 0 2.974819 1.293553 0.152920 16 1 0 3.872670 -0.274326 0.408369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982967 1.3639927 1.3467951 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RHF|3-21G|C6H10|AM2912|21-Jan-2015 |0||# opt freq hf/3-21g geom=connectivity temperature=0.0001||Anti2_ci _freq0K||0,1|C,-1.87016805,0.4542907,0.16915898|H,-1.89032492,1.531032 17,0.16487174|C,-2.95606234,-0.219074,-0.14664649|H,-2.97481877,-1.293 55308,-0.15292049|H,-3.8726702,0.27432575,-0.4083691|C,-0.54392019,-0. 16942837,0.52775687|H,-0.20984903,0.19890859,1.49265667|H,-0.64929948, -1.24636543,0.60371671|C,0.5439201961,0.1694283735,-0.52775687|H,0.209 8490361,-0.1989085865,-1.49265667|H,0.6492994861,1.2463654335,-0.60371 671|C,1.8701680561,-0.4542906965,-0.16915898|H,1.8903249261,-1.5310321 665,-0.16487174|C,2.9560623461,0.2190740035,0.14664649|H,2.9748187761, 1.2935530835,0.15292049|H,3.8726702061,-0.2743257465,0.4083691||Versio n=EM64W-G09RevD.01|State=1-AG|HF=-231.6925352|RMSD=4.108e-009|RMSF=4.3 14e-005|Dipole=0.,0.,0.|Quadrupole=0.1201263,2.1335735,-2.2536998,0.02 85887,1.2090826,0.174402|PG=CI [X(C6H10)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 21 17:56:38 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=-100/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Anti2_ci_freq0K.chk" --------------- Anti2_ci_freq0K --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.87016805,0.4542907,0.16915898 H,0,-1.89032492,1.53103217,0.16487174 C,0,-2.95606234,-0.219074,-0.14664649 H,0,-2.97481877,-1.29355308,-0.15292049 H,0,-3.8726702,0.27432575,-0.4083691 C,0,-0.54392019,-0.16942837,0.52775687 H,0,-0.20984903,0.19890859,1.49265667 H,0,-0.64929948,-1.24636543,0.60371671 C,0,0.5439201961,0.1694283735,-0.52775687 H,0,0.2098490361,-0.1989085865,-1.49265667 H,0,0.6492994861,1.2463654335,-0.60371671 C,0,1.8701680561,-0.4542906965,-0.16915898 H,0,1.8903249261,-1.5310321665,-0.16487174 C,0,2.9560623461,0.2190740035,0.14664649 H,0,2.9748187761,1.2935530835,0.15292049 H,0,3.8726702061,-0.2743257465,0.4083691 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3162 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5088 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0747 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0734 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0847 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5532 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5088 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0769 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3162 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0747 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6774 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.5122 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.8019 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.8246 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.8623 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.3127 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 109.9689 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 109.9779 calculate D2E/DX2 analytically ! ! A9 A(1,6,9) 111.3427 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.7302 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.3307 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.4043 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.3307 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.4043 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.3427 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.7302 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9689 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9779 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.5122 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.8019 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6774 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8246 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8623 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3127 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.9568 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -0.2001 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 1.1545 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -179.0888 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 55.7775 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 174.2576 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,9) -64.3041 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -125.2923 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,8) -6.8122 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,9) 114.6261 calculate D2E/DX2 analytically ! ! D11 D(1,6,9,10) -58.955 calculate D2E/DX2 analytically ! ! D12 D(1,6,9,11) 58.2281 calculate D2E/DX2 analytically ! ! D13 D(1,6,9,12) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -62.8169 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 58.955 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 62.8169 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -58.2281 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 64.3041 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -114.6261 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -55.7775 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 125.2923 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -174.2576 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 6.8122 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -1.1545 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.0888 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.9568 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.2001 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 -1.870168 0.454291 0.169159 2 1 0 -1.890325 1.531032 0.164872 3 6 0 -2.956062 -0.219074 -0.146646 4 1 0 -2.974819 -1.293553 -0.152920 5 1 0 -3.872670 0.274326 -0.408369 6 6 0 -0.543920 -0.169428 0.527757 7 1 0 -0.209849 0.198909 1.492657 8 1 0 -0.649299 -1.246365 0.603717 9 6 0 0.543920 0.169428 -0.527757 10 1 0 0.209849 -0.198909 -1.492657 11 1 0 0.649299 1.246365 -0.603717 12 6 0 1.870168 -0.454291 -0.169159 13 1 0 1.890325 -1.531032 -0.164872 14 6 0 2.956062 0.219074 0.146646 15 1 0 2.974819 1.293553 0.152920 16 1 0 3.872670 -0.274326 0.408369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.316176 2.072610 0.000000 4 H 2.092593 3.042269 1.074661 0.000000 5 H 2.091875 2.416114 1.073365 1.824729 0.000000 6 C 1.508824 2.199104 2.505138 2.763376 3.486234 7 H 2.138580 2.522214 3.225479 3.546889 4.127450 8 H 2.138128 3.073543 2.634298 2.445969 3.704988 9 C 2.528767 2.873891 3.542041 3.829144 4.419449 10 H 2.741308 3.186036 3.440225 3.624258 4.250482 11 H 2.751806 2.668606 3.918553 4.448442 4.629388 12 C 3.863948 4.265488 4.832011 4.917166 5.793815 13 H 4.265488 4.876298 5.020860 4.870951 6.044065 14 C 4.832011 5.020860 5.935589 6.128061 6.851473 15 H 4.917166 4.870951 6.128061 6.494986 6.945644 16 H 5.793815 6.044065 6.851473 6.945644 7.807585 6 7 8 9 10 6 C 0.000000 7 H 1.085499 0.000000 8 H 1.084743 1.752754 0.000000 9 C 1.553168 2.156643 2.169903 0.000000 10 H 2.156643 3.040806 2.496013 1.085499 0.000000 11 H 2.169903 2.496013 3.059079 1.084743 1.752754 12 C 2.528767 2.741308 2.751806 1.508824 2.138580 13 H 2.873891 3.186036 2.668606 2.199104 2.522214 14 C 3.542041 3.440225 3.918553 2.505138 3.225479 15 H 3.829144 3.624258 4.448442 2.763376 3.546889 16 H 4.419449 4.250482 4.629388 3.486234 4.127450 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 H 3.073543 1.076939 0.000000 14 C 2.634298 1.316176 2.072610 0.000000 15 H 2.445969 2.092593 3.042269 1.074661 0.000000 16 H 3.704988 2.091875 2.416114 1.073365 1.824729 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 -1.870168 0.454291 0.169159 2 1 0 -1.890325 1.531032 0.164872 3 6 0 -2.956062 -0.219074 -0.146646 4 1 0 -2.974819 -1.293553 -0.152920 5 1 0 -3.872670 0.274326 -0.408369 6 6 0 -0.543920 -0.169428 0.527757 7 1 0 -0.209849 0.198909 1.492657 8 1 0 -0.649299 -1.246365 0.603717 9 6 0 0.543920 0.169428 -0.527757 10 1 0 0.209849 -0.198909 -1.492657 11 1 0 0.649299 1.246365 -0.603717 12 6 0 1.870168 -0.454291 -0.169159 13 1 0 1.890325 -1.531032 -0.164872 14 6 0 2.956062 0.219074 0.146646 15 1 0 2.974819 1.293553 0.152920 16 1 0 3.872670 -0.274326 0.408369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982967 1.3639927 1.3467951 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951520901 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Anti2_ci_freq0K.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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.692535162 A.U. after 1 cycles NFock= 1 Conv=0.38D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.11D-05 1.42D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.02D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.73D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-11 9.45D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.43D-13 1.14D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 27 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.81D+00 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=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.82D-02 3.92D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.78D-03 9.72D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.47D-05 1.97D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.86D-07 9.06D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.40D-09 7.51D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.76D-11 8.57D-07. 16 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.18D-13 6.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 57.78 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268918 0.398249 0.544539 -0.054800 -0.051146 0.273799 2 H 0.398249 0.459279 -0.040978 0.002309 -0.002115 -0.040138 3 C 0.544539 -0.040978 5.195600 0.399803 0.396011 -0.080130 4 H -0.054800 0.002309 0.399803 0.469523 -0.021665 -0.001949 5 H -0.051146 -0.002115 0.396011 -0.021665 0.466157 0.002628 6 C 0.273799 -0.040138 -0.080130 -0.001949 0.002628 5.462845 7 H -0.045537 -0.000554 0.000956 0.000058 -0.000059 0.382627 8 H -0.049618 0.002210 0.001782 0.002262 0.000055 0.391660 9 C -0.082152 -0.000138 0.000756 0.000056 -0.000070 0.234723 10 H 0.000962 0.000209 0.000921 0.000062 -0.000010 -0.049128 11 H -0.000101 0.001402 0.000182 0.000003 0.000000 -0.043475 12 C 0.004458 -0.000032 -0.000055 -0.000001 0.000001 -0.082152 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 -0.000138 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.000756 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.045537 -0.049618 -0.082152 0.000962 -0.000101 0.004458 2 H -0.000554 0.002210 -0.000138 0.000209 0.001402 -0.000032 3 C 0.000956 0.001782 0.000756 0.000921 0.000182 -0.000055 4 H 0.000058 0.002262 0.000056 0.000062 0.000003 -0.000001 5 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 6 C 0.382627 0.391660 0.234723 -0.049128 -0.043475 -0.082152 7 H 0.501005 -0.022558 -0.049128 0.003368 -0.001042 0.000962 8 H -0.022558 0.499209 -0.043475 -0.001042 0.002810 -0.000101 9 C -0.049128 -0.043475 5.462845 0.382627 0.391660 0.273799 10 H 0.003368 -0.001042 0.382627 0.501005 -0.022558 -0.045537 11 H -0.001042 0.002810 0.391660 -0.022558 0.499209 -0.049618 12 C 0.000962 -0.000101 0.273799 -0.045537 -0.049618 5.268918 13 H 0.000209 0.001402 -0.040138 -0.000554 0.002210 0.398249 14 C 0.000921 0.000182 -0.080130 0.000956 0.001782 0.544539 15 H 0.000062 0.000003 -0.001949 0.000058 0.002262 -0.054800 16 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051146 13 14 15 16 1 C -0.000032 -0.000055 -0.000001 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000138 0.000756 0.000056 -0.000070 7 H 0.000209 0.000921 0.000062 -0.000010 8 H 0.001402 0.000182 0.000003 0.000000 9 C -0.040138 -0.080130 -0.001949 0.002628 10 H -0.000554 0.000956 0.000058 -0.000059 11 H 0.002210 0.001782 0.002262 0.000055 12 C 0.398249 0.544539 -0.054800 -0.051146 13 H 0.459279 -0.040978 0.002309 -0.002115 14 C -0.040978 5.195600 0.399803 0.396011 15 H 0.002309 0.399803 0.469523 -0.021665 16 H -0.002115 0.396011 -0.021665 0.466157 Mulliken charges: 1 1 C -0.207483 2 H 0.220296 3 C -0.419389 4 H 0.204340 5 H 0.210213 6 C -0.451915 7 H 0.228722 8 H 0.215218 9 C -0.451915 10 H 0.228722 11 H 0.215218 12 C -0.207483 13 H 0.220296 14 C -0.419389 15 H 0.204340 16 H 0.210213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012812 3 C -0.004837 6 C -0.007975 9 C -0.007975 12 C 0.012812 14 C -0.004837 APT charges: 1 1 C 0.024174 2 H 0.011310 3 C -0.143461 4 H 0.036945 5 H 0.029273 6 C 0.081228 7 H -0.018745 8 H -0.020724 9 C 0.081228 10 H -0.018745 11 H -0.020724 12 C 0.024174 13 H 0.011310 14 C -0.143461 15 H 0.036945 16 H 0.029273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035484 3 C -0.077242 6 C 0.041759 9 C 0.041759 12 C 0.035484 14 C -0.077242 Electronic spatial extent (au): = 910.1985 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= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 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= -1018.0617 YYYY= -93.2271 ZZZZ= -87.8646 XXXY= -3.8764 XXXZ= 36.2285 YYYX= 1.7138 YYYZ= 0.1118 ZZZX= 1.0237 ZZZY= 1.3293 XXYY= -183.1788 XXZZ= -217.8677 YYZZ= -33.4110 XXYZ= -1.2676 YYXZ= 0.6122 ZZXY= 0.2016 N-N= 2.130951520901D+02 E-N=-9.643652490816D+02 KE= 2.312826995343D+02 Symmetry AG KE= 1.171594882036D+02 Symmetry AU KE= 1.141232113307D+02 Exact polarizability: 85.793 10.686 54.912 11.174 2.513 32.648 Approx polarizability: 61.360 9.981 50.815 9.485 3.053 29.393 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 --- -3.0587 -1.0386 -0.0003 0.0008 0.0013 7.2731 Low frequencies --- 71.6278 85.6763 116.4343 Diagonal vibrational polarizability: 1.3837661 0.6879614 4.7891384 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 -- 71.6278 85.6763 116.4341 Red. masses -- 2.6573 2.7310 2.4552 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0092 0.0636 0.0000 Raman Activ -- 0.0000 0.0000 12.3529 Depolar (P) -- 0.0000 0.0000 0.7423 Depolar (U) -- 0.0000 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.10 0.06 0.00 0.04 0.03 0.04 0.12 2 1 0.06 0.00 -0.33 0.20 0.01 0.13 -0.06 0.04 0.29 3 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 0.13 -0.02 -0.10 4 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 0.24 -0.02 -0.27 5 1 -0.07 -0.05 0.24 0.01 0.33 0.12 0.11 -0.07 -0.11 6 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 0.06 0.09 0.10 7 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 0.18 0.25 -0.01 8 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 0.07 0.10 0.28 9 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 -0.06 -0.09 -0.10 10 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 -0.18 -0.25 0.01 11 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 -0.07 -0.10 -0.28 12 6 0.02 0.00 -0.10 0.06 0.00 0.04 -0.03 -0.04 -0.12 13 1 0.06 0.00 -0.33 0.20 0.01 0.13 0.06 -0.04 -0.29 14 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 -0.13 0.02 0.10 15 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 -0.24 0.02 0.27 16 1 -0.07 -0.05 0.24 0.01 0.33 0.12 -0.11 0.07 0.11 4 5 6 AU AG AG Frequencies -- 248.9438 376.4673 444.7386 Red. masses -- 1.7809 2.5300 1.9619 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4338 0.0000 0.0000 Raman Activ -- 0.0000 11.2718 6.8872 Depolar (P) -- 0.0000 0.4791 0.5543 Depolar (U) -- 0.0000 0.6478 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 2 1 -0.17 0.01 0.41 0.29 0.00 -0.28 -0.14 0.14 0.10 3 6 0.01 -0.04 0.03 0.16 0.00 0.02 0.07 -0.05 0.04 4 1 0.16 -0.04 -0.27 0.12 0.00 0.28 0.37 -0.06 -0.02 5 1 -0.09 -0.10 0.27 0.21 -0.02 -0.17 -0.09 -0.29 0.15 6 6 0.03 0.04 -0.14 0.06 -0.08 0.00 -0.07 0.03 -0.08 7 1 0.10 -0.05 -0.13 0.10 -0.22 0.04 -0.09 -0.18 0.01 8 1 0.04 0.03 -0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 9 6 0.03 0.04 -0.14 -0.06 0.08 0.00 0.07 -0.03 0.08 10 1 0.10 -0.05 -0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 11 1 0.04 0.03 -0.20 -0.04 0.09 0.17 0.23 -0.04 0.24 12 6 -0.04 0.02 0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 13 1 -0.17 0.01 0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 14 6 0.01 -0.04 0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 15 1 0.16 -0.04 -0.27 -0.12 0.00 -0.28 -0.37 0.06 0.02 16 1 -0.09 -0.10 0.27 -0.21 0.02 0.17 0.09 0.29 -0.15 7 8 9 AU AG AU Frequencies -- 505.4750 682.2443 744.7791 Red. masses -- 1.9487 1.5752 1.4536 Frc consts -- 0.2933 0.4320 0.4750 IR Inten -- 2.7359 0.0000 32.9329 Raman Activ -- 0.0000 23.8402 0.0000 Depolar (P) -- 0.0000 0.5529 0.0000 Depolar (U) -- 0.0000 0.7121 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 2 1 0.02 0.13 -0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 3 6 0.10 -0.03 0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 4 1 0.32 -0.03 0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 5 1 0.02 -0.26 -0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.48 6 6 -0.10 -0.06 -0.01 -0.03 -0.02 0.06 -0.03 -0.03 0.05 7 1 -0.05 -0.28 0.06 0.09 -0.18 0.08 -0.16 0.14 0.03 8 1 -0.29 -0.06 -0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 9 6 -0.10 -0.06 -0.01 0.03 0.02 -0.06 -0.03 -0.03 0.05 10 1 -0.05 -0.28 0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 11 1 -0.29 -0.06 -0.20 0.10 0.02 0.10 -0.07 -0.01 0.21 12 6 0.00 0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 13 1 0.02 0.13 -0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 14 6 0.10 -0.03 0.02 0.03 0.01 0.03 0.01 0.01 0.02 15 1 0.32 -0.03 0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 16 1 0.02 -0.26 -0.10 -0.07 0.08 0.50 -0.14 -0.04 0.48 10 11 12 AU AU AG Frequencies -- 854.3963 975.5649 1027.9168 Red. masses -- 1.2446 2.9019 1.7787 Frc consts -- 0.5353 1.6272 1.1073 IR Inten -- 5.0253 0.3733 0.0000 Raman Activ -- 0.0000 0.0000 9.7842 Depolar (P) -- 0.0000 0.0000 0.2249 Depolar (U) -- 0.0000 0.0000 0.3673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 2 1 0.08 0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.05 -0.03 3 6 0.02 0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 4 1 0.09 0.01 0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 5 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 6 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 7 1 0.15 0.38 -0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 8 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 9 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 10 1 0.15 0.38 -0.28 0.25 -0.06 0.02 0.08 0.04 0.02 11 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 12 6 0.00 0.01 0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 13 1 0.08 0.01 0.00 -0.04 0.12 -0.01 0.18 0.05 0.03 14 6 0.02 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 15 1 0.09 0.01 0.07 0.25 0.01 0.05 0.34 0.03 0.05 16 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 13 14 15 AG AG AU Frequencies -- 1049.9745 1094.9894 1112.1207 Red. masses -- 2.8600 1.6633 1.2408 Frc consts -- 1.8577 1.1750 0.9042 IR Inten -- 0.0000 0.0000 152.9904 Raman Activ -- 14.4144 9.4595 0.0000 Depolar (P) -- 0.5896 0.2226 0.0000 Depolar (U) -- 0.7418 0.3641 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 0.01 2 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 -0.05 0.00 0.22 3 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 0.03 0.00 -0.10 4 1 -0.11 -0.02 -0.02 -0.20 -0.02 0.05 -0.15 0.00 0.56 5 1 -0.06 0.00 0.01 -0.04 0.12 0.43 -0.10 -0.01 0.31 6 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 7 1 0.42 -0.19 -0.05 0.12 -0.26 0.21 0.00 0.01 -0.01 8 1 0.16 0.07 -0.31 -0.21 0.01 -0.13 0.02 0.00 0.00 9 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 10 1 -0.42 0.19 0.05 -0.12 0.26 -0.21 0.00 0.01 -0.01 11 1 -0.16 -0.07 0.31 0.21 -0.01 0.13 0.02 0.00 0.00 12 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 0.01 13 1 0.21 -0.05 0.11 0.16 -0.01 0.08 -0.05 0.00 0.22 14 6 0.05 0.02 0.02 -0.02 0.03 0.05 0.03 0.00 -0.10 15 1 0.11 0.02 0.02 0.20 0.02 -0.05 -0.15 0.00 0.56 16 1 0.06 0.00 -0.01 0.04 -0.12 -0.43 -0.10 -0.01 0.31 16 17 18 AG AU AG Frequencies -- 1113.6836 1160.2076 1175.0223 Red. masses -- 1.2587 1.1754 1.3865 Frc consts -- 0.9198 0.9322 1.1279 IR Inten -- 0.0000 1.9393 0.0000 Raman Activ -- 4.5719 0.0000 18.1931 Depolar (P) -- 0.5603 0.0000 0.6278 Depolar (U) -- 0.7182 0.0000 0.7713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.03 0.03 0.05 0.03 0.01 -0.10 2 1 0.02 0.01 -0.28 -0.07 0.03 -0.48 -0.20 0.01 0.54 3 6 -0.03 -0.01 0.09 0.03 -0.03 -0.04 -0.02 0.00 0.05 4 1 0.12 -0.01 -0.58 -0.15 -0.02 -0.15 -0.05 0.00 0.08 5 1 0.07 0.03 -0.18 0.00 0.13 0.35 0.10 0.01 -0.34 6 6 0.00 0.00 0.05 0.02 -0.01 0.01 0.01 0.00 0.05 7 1 0.04 -0.09 0.07 0.19 -0.05 -0.04 0.02 -0.06 0.07 8 1 -0.07 0.00 -0.02 -0.16 0.01 0.06 -0.02 -0.01 -0.05 9 6 0.00 0.00 -0.05 0.02 -0.01 0.01 -0.01 0.00 -0.05 10 1 -0.04 0.09 -0.07 0.19 -0.05 -0.04 -0.02 0.06 -0.07 11 1 0.07 0.00 0.02 -0.16 0.01 0.06 0.02 0.01 0.05 12 6 0.00 -0.01 0.02 -0.03 0.03 0.05 -0.03 -0.01 0.10 13 1 -0.02 -0.01 0.28 -0.07 0.03 -0.48 0.20 -0.01 -0.54 14 6 0.03 0.01 -0.09 0.03 -0.03 -0.04 0.02 0.00 -0.05 15 1 -0.12 0.01 0.58 -0.15 -0.02 -0.15 0.05 0.00 -0.08 16 1 -0.07 -0.03 0.18 0.00 0.13 0.35 -0.10 -0.01 0.34 19 20 21 AU AG AU Frequencies -- 1177.2420 1305.5575 1377.3998 Red. masses -- 1.2544 1.9287 1.3247 Frc consts -- 1.0242 1.9369 1.4808 IR Inten -- 9.6480 0.0000 1.8054 Raman Activ -- 0.0000 4.8400 0.0000 Depolar (P) -- 0.0000 0.7367 0.0000 Depolar (U) -- 0.0000 0.8484 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 2 1 0.38 -0.04 -0.25 -0.30 0.11 -0.08 0.08 -0.06 0.08 3 6 -0.02 0.05 -0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 4 1 0.28 0.03 -0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 5 1 -0.20 -0.20 0.15 0.21 0.26 0.05 -0.13 -0.15 -0.02 6 6 -0.03 0.02 -0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 7 1 -0.16 0.02 0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 8 1 0.24 -0.01 -0.10 0.16 -0.13 0.27 -0.40 0.09 -0.02 9 6 -0.03 0.02 -0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 10 1 -0.16 0.02 0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 11 1 0.24 -0.01 -0.10 -0.16 0.13 -0.27 -0.40 0.09 -0.02 12 6 0.01 -0.05 0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 13 1 0.38 -0.04 -0.25 0.30 -0.11 0.08 0.08 -0.06 0.08 14 6 -0.02 0.05 -0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 15 1 0.28 0.03 -0.01 0.27 0.04 0.07 0.10 0.01 0.01 16 1 -0.20 -0.20 0.15 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 22 23 24 AU AG AU Frequencies -- 1429.6157 1443.3424 1469.5544 Red. masses -- 1.2821 1.1094 1.2539 Frc consts -- 1.5438 1.3617 1.5954 IR Inten -- 0.3769 0.0000 1.1970 Raman Activ -- 0.0000 75.1215 0.0000 Depolar (P) -- 0.0000 0.5871 0.0000 Depolar (U) -- 0.0000 0.7398 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 2 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 3 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 4 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 5 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 6 6 -0.08 -0.01 0.05 0.02 0.02 0.03 0.02 0.01 -0.01 7 1 0.42 -0.03 -0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 8 1 0.47 -0.07 -0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 9 6 -0.08 -0.01 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 10 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 11 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.17 0.04 0.02 12 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 13 1 0.14 0.04 0.07 0.26 0.02 0.10 0.56 0.08 0.15 14 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 15 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 16 1 0.05 0.08 0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 25 26 27 AG AG AG Frequencies -- 1471.1401 1497.4298 1613.7774 Red. masses -- 1.2667 1.3058 1.1759 Frc consts -- 1.6152 1.7251 1.8042 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.4098 9.9809 42.5054 Depolar (P) -- 0.2656 0.5644 0.4638 Depolar (U) -- 0.4197 0.7216 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 -0.02 -0.02 2 1 -0.52 -0.08 -0.14 0.04 0.00 0.00 0.18 -0.02 0.06 3 6 0.01 0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 4 1 0.26 0.07 0.07 0.05 0.00 -0.02 0.40 -0.01 0.12 5 1 -0.03 -0.03 -0.01 0.03 0.06 0.03 0.22 0.42 0.07 6 6 -0.02 -0.03 -0.02 -0.11 0.03 0.02 0.02 0.01 -0.01 7 1 0.24 0.01 -0.12 0.41 0.01 -0.16 0.05 -0.14 0.04 8 1 -0.18 -0.01 0.11 0.48 -0.04 -0.23 -0.06 0.02 0.14 9 6 0.02 0.03 0.02 0.11 -0.03 -0.02 -0.02 -0.01 0.01 10 1 -0.24 -0.01 0.12 -0.41 -0.01 0.16 -0.05 0.14 -0.04 11 1 0.18 0.01 -0.11 -0.48 0.04 0.23 0.06 -0.02 -0.14 12 6 -0.02 0.07 0.00 0.01 0.00 0.02 0.08 0.02 0.02 13 1 0.52 0.08 0.14 -0.04 0.00 0.00 -0.18 0.02 -0.06 14 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.26 -0.07 -0.07 -0.05 0.00 0.02 -0.40 0.01 -0.12 16 1 0.03 0.03 0.01 -0.03 -0.06 -0.03 -0.22 -0.42 -0.07 28 29 30 AU AG AU Frequencies -- 1617.2200 1647.0039 1656.1188 Red. masses -- 1.1808 1.0890 1.0989 Frc consts -- 1.8195 1.7405 1.7758 IR Inten -- 2.6970 0.0000 12.6636 Raman Activ -- 0.0000 22.3104 0.0000 Depolar (P) -- 0.0000 0.7447 0.0000 Depolar (U) -- 0.0000 0.8537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 2 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 3 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 5 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 6 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.04 0.05 7 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 8 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.17 -0.04 -0.46 9 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.04 0.05 10 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 11 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 12 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 14 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 16 1 -0.22 -0.43 -0.06 0.05 0.10 0.02 0.03 0.07 0.01 31 32 33 AG AU AG Frequencies -- 1855.4959 1858.0084 3199.1919 Red. masses -- 3.9995 4.0469 1.0573 Frc consts -- 8.1128 8.2313 6.3756 IR Inten -- 0.0000 16.8755 0.0000 Raman Activ -- 55.9683 0.0000 141.4090 Depolar (P) -- 0.1643 0.0000 0.1430 Depolar (U) -- 0.2823 0.0000 0.2502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.10 -0.07 0.24 0.10 0.07 0.00 0.00 0.00 2 1 0.24 -0.13 0.07 -0.25 0.13 -0.07 0.00 -0.01 0.00 3 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 4 1 -0.32 0.17 -0.09 0.32 -0.17 0.09 0.00 0.01 0.00 5 1 0.02 -0.34 0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 6 6 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 7 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.20 0.49 8 1 -0.10 0.01 -0.02 0.12 -0.02 0.00 -0.04 -0.42 0.01 9 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 10 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.20 -0.49 11 1 0.10 -0.01 0.02 0.12 -0.02 0.00 0.04 0.42 -0.01 12 6 0.24 0.10 0.07 0.24 0.10 0.07 0.00 0.00 0.00 13 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 0.01 0.00 14 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 15 1 0.32 -0.17 0.09 0.32 -0.17 0.09 0.00 -0.01 0.00 16 1 -0.02 0.34 -0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3206.4603 3229.3747 3253.5889 Red. masses -- 1.0579 1.1027 1.1048 Frc consts -- 6.4086 6.7757 6.8907 IR Inten -- 48.1566 0.0000 24.0015 Raman Activ -- 0.0000 111.5775 0.0000 Depolar (P) -- 0.0000 0.7454 0.0000 Depolar (U) -- 0.0000 0.8542 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 5 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 6 6 -0.01 0.02 -0.04 0.01 0.06 0.03 -0.02 -0.06 -0.03 7 1 0.16 0.19 0.47 -0.13 -0.14 -0.37 0.14 0.15 0.40 8 1 -0.05 -0.46 0.02 -0.05 -0.56 0.04 0.05 0.51 -0.04 9 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 10 1 0.16 0.19 0.47 0.13 0.14 0.37 0.14 0.15 0.40 11 1 -0.05 -0.46 0.02 0.05 0.56 -0.04 0.05 0.51 -0.04 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.15 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 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 16 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 37 38 39 AG AU AU Frequencies -- 3302.9188 3304.1759 3315.8255 Red. masses -- 1.0706 1.0695 1.0847 Frc consts -- 6.8814 6.8792 7.0265 IR Inten -- 0.0000 41.5502 12.1560 Raman Activ -- 48.7446 0.0000 0.0000 Depolar (P) -- 0.6415 0.0000 0.0000 Depolar (U) -- 0.7816 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 2 1 -0.01 0.54 0.00 -0.01 0.50 0.00 0.01 -0.45 0.00 3 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 4 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 5 1 0.29 -0.16 0.08 0.31 -0.17 0.09 0.23 -0.13 0.06 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.01 0.03 0.02 0.02 0.06 -0.02 -0.01 -0.04 8 1 0.00 0.05 0.00 0.01 0.11 -0.01 -0.01 -0.05 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 -0.02 -0.01 -0.04 11 1 0.00 -0.05 0.00 0.01 0.11 -0.01 -0.01 -0.05 0.00 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 13 1 0.01 -0.54 0.00 -0.01 0.50 0.00 0.01 -0.45 0.00 14 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 15 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 16 1 -0.29 0.16 -0.08 0.31 -0.17 0.09 0.23 -0.13 0.06 40 41 42 AG AG AU Frequencies -- 3315.8315 3385.4730 3385.5230 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0181 7.5220 7.5222 IR Inten -- 0.0000 0.0000 45.2838 Raman Activ -- 253.4368 153.8452 0.0000 Depolar (P) -- 0.1522 0.5926 0.0000 Depolar (U) -- 0.2643 0.7442 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.01 -0.43 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 3 6 -0.03 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 4 1 0.00 0.48 0.00 0.01 0.43 0.00 -0.02 -0.43 0.00 5 1 0.24 -0.14 0.07 -0.47 0.25 -0.13 0.47 -0.25 0.13 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 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 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 12 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.01 0.43 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 14 6 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 15 1 0.00 -0.48 0.00 -0.01 -0.43 0.00 -0.02 -0.43 0.00 16 1 -0.24 0.14 -0.07 0.47 -0.25 0.13 0.47 -0.25 0.13 ------------------- - Thermochemistry - ------------------- Temperature 0.000 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 6 and mass 12.00000 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 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 -- 113.517901323.131091340.02658 X 0.99998 0.00414 0.00570 Y -0.00387 0.99886 -0.04764 Z -0.00589 0.04762 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76300 0.06546 0.06464 Rotational constants (GHZ): 15.89830 1.36399 1.34680 Zero-point vibrational energy 401691.2 (Joules/Mol) 96.00651 (Kcal/Mol) Vibrational temperatures: 103.06 123.27 167.52 358.17 541.65 (Kelvin) 639.88 727.26 981.60 1071.57 1229.28 1403.62 1478.94 1510.68 1575.44 1600.09 1602.34 1669.28 1690.59 1693.79 1878.40 1981.77 2056.90 2076.65 2114.36 2116.64 2154.46 2321.86 2326.82 2369.67 2382.78 2669.64 2673.26 4602.92 4613.38 4646.34 4681.18 4752.16 4753.97 4770.73 4770.74 4870.93 4871.01 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.152996 Thermal correction to Enthalpy= 0.152996 Thermal correction to Gibbs Free Energy= 0.152996 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.539539 Sum of electronic and thermal Enthalpies= -231.539539 Sum of electronic and thermal Free Energies= -231.539539 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.007 5.962 -52.570 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -34.934 Rotational 0.000 2.981 -17.637 Vibrational 96.007 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -13.226205 -30.454463 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190419D-08 -8.720290 -20.079209 Rotational 0.311950D-04 -4.505915 -10.375254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037731 -0.000047001 -0.000091319 2 1 0.000006026 -0.000006540 0.000004114 3 6 -0.000001743 0.000032354 0.000085784 4 1 0.000010077 0.000008088 -0.000036854 5 1 -0.000011325 -0.000005765 -0.000011767 6 6 0.000094971 0.000083254 -0.000059372 7 1 0.000022782 -0.000020196 0.000043843 8 1 0.000002627 0.000000540 0.000006244 9 6 -0.000094971 -0.000083254 0.000059372 10 1 -0.000022782 0.000020196 -0.000043843 11 1 -0.000002627 -0.000000540 -0.000006244 12 6 0.000037731 0.000047001 0.000091319 13 1 -0.000006026 0.000006540 -0.000004114 14 6 0.000001743 -0.000032354 -0.000085784 15 1 -0.000010077 -0.000008088 0.000036854 16 1 0.000011325 0.000005765 0.000011767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094971 RMS 0.000043144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110090 RMS 0.000021758 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 --- 0.00208 0.00215 0.00312 0.02431 0.02440 Eigenvalues --- 0.03691 0.03715 0.04582 0.05119 0.05214 Eigenvalues --- 0.05224 0.05267 0.05358 0.08887 0.09235 Eigenvalues --- 0.12185 0.12766 0.12841 0.13668 0.14035 Eigenvalues --- 0.15070 0.15758 0.16511 0.18825 0.20200 Eigenvalues --- 0.20306 0.24608 0.28967 0.32245 0.33777 Eigenvalues --- 0.36423 0.36698 0.37406 0.37627 0.38871 Eigenvalues --- 0.38890 0.39513 0.39524 0.39955 0.39964 Eigenvalues --- 0.74208 0.74245 Angle between quadratic step and forces= 57.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027479 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.81D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R2 2.48721 -0.00002 0.00000 -0.00005 -0.00005 2.48716 R3 2.85127 0.00003 0.00000 0.00012 0.00012 2.85138 R4 2.03082 -0.00001 0.00000 -0.00001 -0.00001 2.03080 R5 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R6 2.05130 0.00004 0.00000 0.00011 0.00011 2.05140 R7 2.04987 0.00000 0.00000 0.00003 0.00003 2.04990 R8 2.93506 -0.00011 0.00000 -0.00050 -0.00050 2.93457 R9 2.05130 0.00004 0.00000 0.00011 0.00011 2.05140 R10 2.04987 0.00000 0.00000 0.00003 0.00003 2.04990 R11 2.85127 0.00003 0.00000 0.00012 0.00012 2.85138 R12 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R13 2.48721 -0.00002 0.00000 -0.00005 -0.00005 2.48716 R14 2.03082 -0.00001 0.00000 -0.00001 -0.00001 2.03080 R15 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A1 2.08876 -0.00001 0.00000 0.00000 0.00000 2.08876 A2 2.01607 -0.00002 0.00000 -0.00013 -0.00013 2.01594 A3 2.17820 0.00003 0.00000 0.00014 0.00014 2.17834 A4 2.12624 -0.00001 0.00000 -0.00002 -0.00002 2.12622 A5 2.12690 0.00002 0.00000 0.00009 0.00009 2.12699 A6 2.03004 -0.00001 0.00000 -0.00007 -0.00007 2.02997 A7 1.91932 0.00002 0.00000 0.00013 0.00013 1.91944 A8 1.91948 0.00000 0.00000 -0.00013 -0.00013 1.91934 A9 1.94330 -0.00001 0.00000 0.00008 0.00008 1.94337 A10 1.88025 -0.00001 0.00000 -0.00026 -0.00026 1.87999 A11 1.89073 0.00001 0.00000 0.00019 0.00019 1.89091 A12 1.90946 0.00000 0.00000 -0.00001 -0.00001 1.90946 A13 1.89073 0.00001 0.00000 0.00019 0.00019 1.89091 A14 1.90946 0.00000 0.00000 -0.00001 -0.00001 1.90946 A15 1.94330 -0.00001 0.00000 0.00008 0.00008 1.94337 A16 1.88025 -0.00001 0.00000 -0.00026 -0.00026 1.87999 A17 1.91932 0.00002 0.00000 0.00013 0.00013 1.91944 A18 1.91948 0.00000 0.00000 -0.00013 -0.00013 1.91934 A19 2.01607 -0.00002 0.00000 -0.00013 -0.00013 2.01594 A20 2.17820 0.00003 0.00000 0.00014 0.00014 2.17834 A21 2.08876 -0.00001 0.00000 0.00000 0.00000 2.08876 A22 2.12624 -0.00001 0.00000 -0.00002 -0.00002 2.12622 A23 2.12690 0.00002 0.00000 0.00009 0.00009 2.12699 A24 2.03004 -0.00001 0.00000 -0.00007 -0.00007 2.02997 D1 -3.14084 -0.00003 0.00000 -0.00048 -0.00048 -3.14132 D2 -0.00349 0.00001 0.00000 0.00037 0.00037 -0.00313 D3 0.02015 -0.00004 0.00000 -0.00106 -0.00106 0.01909 D4 -3.12569 0.00000 0.00000 -0.00021 -0.00021 -3.12590 D5 0.97350 0.00000 0.00000 0.00043 0.00043 0.97393 D6 3.04137 0.00000 0.00000 0.00011 0.00011 3.04148 D7 -1.12232 -0.00001 0.00000 0.00006 0.00006 -1.12225 D8 -2.18676 0.00001 0.00000 0.00099 0.00099 -2.18577 D9 -0.11890 0.00001 0.00000 0.00067 0.00067 -0.11823 D10 2.00060 0.00000 0.00000 0.00062 0.00062 2.00123 D11 -1.02896 0.00002 0.00000 0.00033 0.00033 -1.02863 D12 1.01627 0.00001 0.00000 0.00012 0.00012 1.01639 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09636 -0.00001 0.00000 -0.00021 -0.00021 -1.09657 D16 1.02896 -0.00002 0.00000 -0.00033 -0.00033 1.02863 D17 1.09636 0.00001 0.00000 0.00021 0.00021 1.09657 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01627 -0.00001 0.00000 -0.00012 -0.00012 -1.01639 D20 1.12232 0.00001 0.00000 -0.00006 -0.00006 1.12225 D21 -2.00060 0.00000 0.00000 -0.00062 -0.00062 -2.00123 D22 -0.97350 0.00000 0.00000 -0.00043 -0.00043 -0.97393 D23 2.18676 -0.00001 0.00000 -0.00099 -0.00099 2.18577 D24 -3.04137 0.00000 0.00000 -0.00011 -0.00011 -3.04148 D25 0.11890 -0.00001 0.00000 -0.00067 -0.00067 0.11823 D26 -0.02015 0.00004 0.00000 0.00106 0.00106 -0.01909 D27 3.12569 0.00000 0.00000 0.00021 0.00021 3.12590 D28 3.14084 0.00003 0.00000 0.00048 0.00048 3.14132 D29 0.00349 -0.00001 0.00000 -0.00037 -0.00037 0.00313 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-1.380054D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3162 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0747 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0847 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0847 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6774 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5122 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.8019 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8246 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3127 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9689 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9779 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.3427 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7302 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3307 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4043 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3307 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4043 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3427 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7302 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9689 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9779 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5122 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8246 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3127 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.9568 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.2001 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 1.1545 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.0888 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 55.7775 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 174.2576 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -64.3041 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -125.2923 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -6.8122 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 114.6261 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -58.955 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 58.2281 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8169 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.955 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8169 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2281 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3041 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6261 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.7775 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.2923 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.2576 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.8122 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1545 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0888 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9568 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C6H10|AM2912|21-Jan-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||An ti2_ci_freq0K||0,1|C,-1.87016805,0.4542907,0.16915898|H,-1.89032492,1. 53103217,0.16487174|C,-2.95606234,-0.219074,-0.14664649|H,-2.97481877, -1.29355308,-0.15292049|H,-3.8726702,0.27432575,-0.4083691|C,-0.543920 19,-0.16942837,0.52775687|H,-0.20984903,0.19890859,1.49265667|H,-0.649 29948,-1.24636543,0.60371671|C,0.5439201961,0.1694283735,-0.52775687|H ,0.2098490361,-0.1989085865,-1.49265667|H,0.6492994861,1.2463654335,-0 .60371671|C,1.8701680561,-0.4542906965,-0.16915898|H,1.8903249261,-1.5 310321665,-0.16487174|C,2.9560623461,0.2190740035,0.14664649|H,2.97481 87761,1.2935530835,0.15292049|H,3.8726702061,-0.2743257465,0.4083691|| 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