Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2056. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app(1).chk Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 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; ---------------------------------- Optimisation - 1,5-hexadiene (app) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54394 -0.16948 -0.5274 H 0.21024 0.19829 -1.49271 H 0.64945 -1.24645 -0.60303 C -0.54394 0.16948 0.5274 H -0.64945 1.24645 0.60303 H -0.21024 -0.19829 1.49271 C -1.87027 -0.45418 0.1689 H -1.89035 -1.53092 0.16504 C -2.95638 0.219 -0.14643 H -2.97505 1.29346 -0.15353 H -3.87304 -0.27448 -0.40788 C 1.87027 0.45418 -0.1689 H 1.89035 1.53092 -0.16504 C 2.95638 -0.219 0.14643 H 2.97505 -1.29346 0.15353 H 3.87304 0.27448 0.40788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.5527 estimate D2E/DX2 ! ! R4 R(1,12) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,9) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0746 estimate D2E/DX2 ! ! R11 R(9,11) 1.0734 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7137 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3455 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.9659 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4049 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9638 estimate D2E/DX2 ! ! A6 A(4,1,12) 111.3601 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4049 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3455 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3601 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7137 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9638 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9659 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.4995 estimate D2E/DX2 ! ! A14 A(4,7,9) 124.8139 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6788 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.8239 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.8666 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3092 estimate D2E/DX2 ! ! A19 A(1,12,13) 115.4995 estimate D2E/DX2 ! ! A20 A(1,12,14) 124.8139 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6788 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8239 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8666 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3092 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.8279 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.9381 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 62.8279 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.234 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 58.234 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -58.9381 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 55.802 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -125.2221 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 174.2514 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -6.7727 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -64.3075 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 114.6684 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 64.3075 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -114.6684 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -174.2514 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 6.7727 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -55.802 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 125.2221 estimate D2E/DX2 ! ! D22 D(4,7,9,10) -1.079 estimate D2E/DX2 ! ! D23 D(4,7,9,11) 179.1028 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.9849 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.1668 estimate D2E/DX2 ! ! D26 D(1,12,14,15) 1.079 estimate D2E/DX2 ! ! D27 D(1,12,14,16) -179.1028 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9849 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1668 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 0.543935 -0.169483 -0.527400 2 1 0 0.210239 0.198291 -1.492709 3 1 0 0.649449 -1.246454 -0.603025 4 6 0 -0.543935 0.169483 0.527400 5 1 0 -0.649449 1.246454 0.603025 6 1 0 -0.210239 -0.198291 1.492709 7 6 0 -1.870267 -0.454178 0.168896 8 1 0 -1.890350 -1.530919 0.165043 9 6 0 -2.956375 0.218997 -0.146433 10 1 0 -2.975049 1.293459 -0.153534 11 1 0 -3.873036 -0.274483 -0.407877 12 6 0 1.870267 0.454178 -0.168896 13 1 0 1.890350 1.530919 -0.165043 14 6 0 2.956375 -0.218997 0.146433 15 1 0 2.975049 -1.293459 0.153534 16 1 0 3.873036 0.274483 0.407877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.084767 1.752635 0.000000 4 C 1.552727 2.156490 2.169540 0.000000 5 H 2.169540 2.495959 3.058804 1.084767 0.000000 6 H 2.156490 3.040855 2.495959 1.085556 1.752635 7 C 2.528686 2.741378 2.751823 1.508852 2.137993 8 H 2.873800 3.186029 2.668600 2.198978 3.073347 9 C 3.542347 3.440978 3.918927 2.505268 2.634248 10 H 3.829259 3.624754 4.448616 2.763568 2.446018 11 H 4.419835 4.251295 4.629868 3.486368 3.704954 12 C 1.508852 2.138610 2.137993 2.528686 2.751823 13 H 2.198978 2.522175 3.073347 2.873800 2.668600 14 C 2.505268 3.225241 2.634248 3.542347 3.918927 15 H 2.763568 3.546774 2.446018 3.829259 4.448616 16 H 3.486368 4.127241 3.704954 4.419835 4.629868 6 7 8 9 10 6 H 0.000000 7 C 2.138610 0.000000 8 H 2.522175 1.076935 0.000000 9 C 3.225241 1.316141 2.072591 0.000000 10 H 3.546774 2.092544 3.042232 1.074648 0.000000 11 H 4.127241 2.091899 2.416177 1.073379 1.824695 12 C 2.741378 3.864040 4.265485 4.832420 4.917491 13 H 3.186029 4.265485 4.876218 5.021178 4.871204 14 C 3.440978 4.832420 5.021178 5.936179 6.128564 15 H 3.624754 4.917491 4.871204 6.128564 6.495391 16 H 4.251295 5.794272 6.044424 6.852094 6.946205 11 12 13 14 15 11 H 0.000000 12 C 5.794272 0.000000 13 H 6.044424 1.076935 0.000000 14 C 6.852094 1.316141 2.072591 0.000000 15 H 6.946205 2.092544 3.042232 1.074648 0.000000 16 H 7.808230 2.091899 2.416177 1.073379 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543935 -0.169483 -0.527400 2 1 0 0.210239 0.198291 -1.492709 3 1 0 0.649449 -1.246454 -0.603025 4 6 0 -0.543935 0.169483 0.527400 5 1 0 -0.649449 1.246454 0.603025 6 1 0 -0.210239 -0.198291 1.492709 7 6 0 -1.870267 -0.454178 0.168896 8 1 0 -1.890350 -1.530919 0.165043 9 6 0 -2.956375 0.218997 -0.146433 10 1 0 -2.975049 1.293459 -0.153534 11 1 0 -3.873036 -0.274483 -0.407877 12 6 0 1.870267 0.454178 -0.168896 13 1 0 1.890350 1.530919 -0.165043 14 6 0 2.956375 -0.218997 0.146433 15 1 0 2.975049 -1.293459 0.153534 16 1 0 3.873036 0.274483 0.407877 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9074172 1.3638129 1.3465837 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 213.0959973249 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) = -231.692535261 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 -11.16817 -11.16796 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09912 -1.05403 -0.97645 -0.86632 Alpha occ. eigenvalues -- -0.76231 -0.75262 -0.65916 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56627 -0.56537 -0.52799 -0.49669 -0.48255 Alpha occ. eigenvalues -- -0.46365 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39231 0.43791 0.51323 0.53017 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85539 0.90358 0.92870 Alpha virt. eigenvalues -- 0.94065 0.98691 0.99998 1.01562 1.01847 Alpha virt. eigenvalues -- 1.09458 1.10515 1.11894 1.12370 1.12460 Alpha virt. eigenvalues -- 1.19322 1.21502 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36151 1.36846 1.39494 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43027 1.46180 1.62114 1.66274 1.72136 Alpha virt. eigenvalues -- 1.76261 1.81110 1.98569 2.16362 2.22784 Alpha virt. eigenvalues -- 2.52952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463011 0.382663 0.391658 0.234552 -0.043515 -0.049134 2 H 0.382663 0.501000 -0.022573 -0.049134 -0.001046 0.003368 3 H 0.391658 -0.022573 0.499296 -0.043515 0.002815 -0.001046 4 C 0.234552 -0.049134 -0.043515 5.463011 0.391658 0.382663 5 H -0.043515 -0.001046 0.002815 0.391658 0.499296 -0.022573 6 H -0.049134 0.003368 -0.001046 0.382663 -0.022573 0.501000 7 C -0.082150 0.000958 -0.000106 0.273819 -0.049644 -0.045530 8 H -0.000137 0.000209 0.001404 -0.040166 0.002212 -0.000554 9 C 0.000763 0.000917 0.000182 -0.080082 0.001784 0.000950 10 H 0.000056 0.000062 0.000003 -0.001949 0.002263 0.000058 11 H -0.000070 -0.000010 0.000000 0.002628 0.000055 -0.000059 12 C 0.273819 -0.045530 -0.049644 -0.082150 -0.000106 0.000958 13 H -0.040166 -0.000554 0.002212 -0.000137 0.001404 0.000209 14 C -0.080082 0.000950 0.001784 0.000763 0.000182 0.000917 15 H -0.001949 0.000058 0.002263 0.000056 0.000003 0.000062 16 H 0.002628 -0.000059 0.000055 -0.000070 0.000000 -0.000010 7 8 9 10 11 12 1 C -0.082150 -0.000137 0.000763 0.000056 -0.000070 0.273819 2 H 0.000958 0.000209 0.000917 0.000062 -0.000010 -0.045530 3 H -0.000106 0.001404 0.000182 0.000003 0.000000 -0.049644 4 C 0.273819 -0.040166 -0.080082 -0.001949 0.002628 -0.082150 5 H -0.049644 0.002212 0.001784 0.002263 0.000055 -0.000106 6 H -0.045530 -0.000554 0.000950 0.000058 -0.000059 0.000958 7 C 5.268823 0.398238 0.544592 -0.054805 -0.051141 0.004458 8 H 0.398238 0.459325 -0.040979 0.002310 -0.002116 -0.000033 9 C 0.544592 -0.040979 5.195526 0.399801 0.396010 -0.000055 10 H -0.054805 0.002310 0.399801 0.469528 -0.021668 -0.000001 11 H -0.051141 -0.002116 0.396010 -0.021668 0.466147 0.000001 12 C 0.004458 -0.000033 -0.000055 -0.000001 0.000001 5.268823 13 H -0.000033 0.000000 0.000002 0.000000 0.000000 0.398238 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544592 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054805 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 13 14 15 16 1 C -0.040166 -0.080082 -0.001949 0.002628 2 H -0.000554 0.000950 0.000058 -0.000059 3 H 0.002212 0.001784 0.002263 0.000055 4 C -0.000137 0.000763 0.000056 -0.000070 5 H 0.001404 0.000182 0.000003 0.000000 6 H 0.000209 0.000917 0.000062 -0.000010 7 C -0.000033 -0.000055 -0.000001 0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398238 0.544592 -0.054805 -0.051141 13 H 0.459325 -0.040979 0.002310 -0.002116 14 C -0.040979 5.195526 0.399801 0.396010 15 H 0.002310 0.399801 0.469528 -0.021668 16 H -0.002116 0.396010 -0.021668 0.466147 Mulliken charges: 1 1 C -0.451947 2 H 0.228721 3 H 0.215212 4 C -0.451947 5 H 0.215212 6 H 0.228721 7 C -0.207424 8 H 0.220285 9 C -0.419412 10 H 0.204343 11 H 0.210223 12 C -0.207424 13 H 0.220285 14 C -0.419412 15 H 0.204343 16 H 0.210223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008014 4 C -0.008014 7 C 0.012860 9 C -0.004846 12 C 0.012860 14 C -0.004846 Electronic spatial extent (au): = 910.2899 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= -38.8989 YY= -36.1949 ZZ= -42.0927 XY= -0.0384 XZ= 1.6274 YZ= -0.2375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1633 YY= 2.8673 ZZ= -3.0305 XY= -0.0384 XZ= 1.6274 YZ= -0.2375 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= -1018.1745 YYYY= -93.2249 ZZZZ= -87.8159 XXXY= 3.8888 XXXZ= 36.2345 YYYX= -1.7156 YYYZ= -0.1219 ZZZX= 1.0223 ZZZY= -1.3302 XXYY= -183.2126 XXZZ= -217.8967 YYZZ= -33.4041 XXYZ= 1.2448 YYXZ= 0.6182 ZZXY= -0.2029 N-N= 2.130959973249D+02 E-N=-9.643671987641D+02 KE= 2.312832859574D+02 Symmetry AG KE= 1.171604393968D+02 Symmetry AU KE= 1.141228465606D+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 0.000037107 -0.000062164 -0.000074056 2 1 -0.000013054 -0.000005003 -0.000002881 3 1 -0.000008252 -0.000001801 -0.000004702 4 6 -0.000037107 0.000062164 0.000074056 5 1 0.000008252 0.000001801 0.000004702 6 1 0.000013054 0.000005003 0.000002881 7 6 0.000000514 -0.000032564 -0.000003137 8 1 -0.000008419 -0.000002440 -0.000010081 9 6 0.000000494 -0.000001632 -0.000023271 10 1 -0.000001268 0.000004882 0.000005200 11 1 -0.000000461 0.000001840 0.000007852 12 6 -0.000000514 0.000032564 0.000003137 13 1 0.000008419 0.000002440 0.000010081 14 6 -0.000000494 0.000001632 0.000023271 15 1 0.000001268 -0.000004882 -0.000005200 16 1 0.000000461 -0.000001840 -0.000007852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074056 RMS 0.000023215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065536 RMS 0.000014101 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 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09094 0.09094 Eigenvalues --- 0.12677 0.12677 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27421 0.31466 0.31466 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36367 Eigenvalues --- 0.36367 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62903 0.62903 RFO step: Lambda=-7.20483222D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012788 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.80D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00001 0.00001 2.05142 R2 2.04991 0.00000 0.00000 0.00000 0.00000 2.04992 R3 2.93423 0.00007 0.00000 0.00024 0.00024 2.93447 R4 2.85132 0.00003 0.00000 0.00008 0.00008 2.85140 R5 2.04991 0.00000 0.00000 0.00000 0.00000 2.04992 R6 2.05140 0.00000 0.00000 0.00001 0.00001 2.05142 R7 2.85132 0.00003 0.00000 0.00008 0.00008 2.85140 R8 2.03511 0.00000 0.00000 0.00001 0.00001 2.03512 R9 2.48715 0.00001 0.00000 0.00001 0.00001 2.48716 R10 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R11 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839 R12 2.03511 0.00000 0.00000 0.00001 0.00001 2.03512 R13 2.48715 0.00001 0.00000 0.00001 0.00001 2.48716 R14 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R15 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 1.87996 -0.00001 0.00000 -0.00003 -0.00003 1.87993 A2 1.89099 0.00000 0.00000 -0.00005 -0.00005 1.89094 A3 1.91927 0.00002 0.00000 0.00013 0.00013 1.91940 A4 1.90948 0.00001 0.00000 0.00003 0.00003 1.90950 A5 1.91923 0.00002 0.00000 0.00012 0.00012 1.91935 A6 1.94360 -0.00004 0.00000 -0.00021 -0.00021 1.94339 A7 1.90948 0.00001 0.00000 0.00003 0.00003 1.90950 A8 1.89099 0.00000 0.00000 -0.00005 -0.00005 1.89094 A9 1.94360 -0.00004 0.00000 -0.00021 -0.00021 1.94339 A10 1.87996 -0.00001 0.00000 -0.00003 -0.00003 1.87993 A11 1.91923 0.00002 0.00000 0.00012 0.00012 1.91935 A12 1.91927 0.00002 0.00000 0.00013 0.00013 1.91940 A13 2.01585 0.00002 0.00000 0.00010 0.00010 2.01594 A14 2.17841 -0.00001 0.00000 -0.00006 -0.00006 2.17835 A15 2.08879 0.00000 0.00000 -0.00004 -0.00004 2.08875 A16 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A17 2.12697 0.00000 0.00000 0.00001 0.00001 2.12698 A18 2.02998 0.00000 0.00000 0.00000 0.00000 2.02998 A19 2.01585 0.00002 0.00000 0.00010 0.00010 2.01594 A20 2.17841 -0.00001 0.00000 -0.00006 -0.00006 2.17835 A21 2.08879 0.00000 0.00000 -0.00004 -0.00004 2.08875 A22 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A23 2.12697 0.00000 0.00000 0.00001 0.00001 2.12698 A24 2.02998 0.00000 0.00000 0.00000 0.00000 2.02998 D1 -1.09655 0.00000 0.00000 -0.00004 -0.00004 -1.09659 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02866 0.00000 0.00000 -0.00001 -0.00001 1.02866 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09655 0.00000 0.00000 0.00004 0.00004 1.09659 D6 -1.01637 0.00000 0.00000 0.00003 0.00003 -1.01634 D7 1.01637 0.00000 0.00000 -0.00003 -0.00003 1.01634 D8 -1.02866 0.00000 0.00000 0.00001 0.00001 -1.02866 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97393 -0.00001 0.00000 0.00013 0.00013 0.97406 D11 -2.18554 -0.00001 0.00000 -0.00009 -0.00009 -2.18563 D12 3.04126 0.00001 0.00000 0.00026 0.00026 3.04152 D13 -0.11821 0.00000 0.00000 0.00004 0.00004 -0.11817 D14 -1.12238 0.00000 0.00000 0.00024 0.00024 -1.12214 D15 2.00134 0.00000 0.00000 0.00001 0.00001 2.00136 D16 1.12238 0.00000 0.00000 -0.00024 -0.00024 1.12214 D17 -2.00134 0.00000 0.00000 -0.00001 -0.00001 -2.00136 D18 -3.04126 -0.00001 0.00000 -0.00026 -0.00026 -3.04152 D19 0.11821 0.00000 0.00000 -0.00004 -0.00004 0.11817 D20 -0.97393 0.00001 0.00000 -0.00013 -0.00013 -0.97406 D21 2.18554 0.00001 0.00000 0.00009 0.00009 2.18563 D22 -0.01883 -0.00001 0.00000 -0.00026 -0.00026 -0.01909 D23 3.12593 0.00000 0.00000 0.00009 0.00009 3.12603 D24 3.14133 0.00000 0.00000 -0.00003 -0.00003 3.14130 D25 0.00291 0.00001 0.00000 0.00032 0.00032 0.00323 D26 0.01883 0.00001 0.00000 0.00026 0.00026 0.01909 D27 -3.12593 0.00000 0.00000 -0.00009 -0.00009 -3.12603 D28 -3.14133 0.00000 0.00000 0.00003 0.00003 -3.14130 D29 -0.00291 -0.00001 0.00000 -0.00032 -0.00032 -0.00323 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000344 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-3.602501D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5527 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7137 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3455 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9659 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4049 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9638 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3601 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4049 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3455 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3601 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7137 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9638 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9659 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.4995 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.8139 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6788 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8239 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8666 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3092 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.4995 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.8139 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6788 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8239 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8666 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3092 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8279 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.9381 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.8279 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.234 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 58.234 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -58.9381 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 55.802 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -125.2221 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 174.2514 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -6.7727 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -64.3075 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 114.6684 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.3075 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -114.6684 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -174.2514 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 6.7727 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -55.802 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 125.2221 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -1.079 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 179.1028 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9849 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.1668 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) 1.079 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) -179.1028 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9849 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543935 -0.169483 -0.527400 2 1 0 0.210239 0.198291 -1.492709 3 1 0 0.649449 -1.246454 -0.603025 4 6 0 -0.543935 0.169483 0.527400 5 1 0 -0.649449 1.246454 0.603025 6 1 0 -0.210239 -0.198291 1.492709 7 6 0 -1.870267 -0.454178 0.168896 8 1 0 -1.890350 -1.530919 0.165043 9 6 0 -2.956375 0.218997 -0.146433 10 1 0 -2.975049 1.293459 -0.153534 11 1 0 -3.873036 -0.274483 -0.407877 12 6 0 1.870267 0.454178 -0.168896 13 1 0 1.890350 1.530919 -0.165043 14 6 0 2.956375 -0.218997 0.146433 15 1 0 2.975049 -1.293459 0.153534 16 1 0 3.873036 0.274483 0.407877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.084767 1.752635 0.000000 4 C 1.552727 2.156490 2.169540 0.000000 5 H 2.169540 2.495959 3.058804 1.084767 0.000000 6 H 2.156490 3.040855 2.495959 1.085556 1.752635 7 C 2.528686 2.741378 2.751823 1.508852 2.137993 8 H 2.873800 3.186029 2.668600 2.198978 3.073347 9 C 3.542347 3.440978 3.918927 2.505268 2.634248 10 H 3.829259 3.624754 4.448616 2.763568 2.446018 11 H 4.419835 4.251295 4.629868 3.486368 3.704954 12 C 1.508852 2.138610 2.137993 2.528686 2.751823 13 H 2.198978 2.522175 3.073347 2.873800 2.668600 14 C 2.505268 3.225241 2.634248 3.542347 3.918927 15 H 2.763568 3.546774 2.446018 3.829259 4.448616 16 H 3.486368 4.127241 3.704954 4.419835 4.629868 6 7 8 9 10 6 H 0.000000 7 C 2.138610 0.000000 8 H 2.522175 1.076935 0.000000 9 C 3.225241 1.316141 2.072591 0.000000 10 H 3.546774 2.092544 3.042232 1.074648 0.000000 11 H 4.127241 2.091899 2.416177 1.073379 1.824695 12 C 2.741378 3.864040 4.265485 4.832420 4.917491 13 H 3.186029 4.265485 4.876218 5.021178 4.871204 14 C 3.440978 4.832420 5.021178 5.936179 6.128564 15 H 3.624754 4.917491 4.871204 6.128564 6.495391 16 H 4.251295 5.794272 6.044424 6.852094 6.946205 11 12 13 14 15 11 H 0.000000 12 C 5.794272 0.000000 13 H 6.044424 1.076935 0.000000 14 C 6.852094 1.316141 2.072591 0.000000 15 H 6.946205 2.092544 3.042232 1.074648 0.000000 16 H 7.808230 2.091899 2.416177 1.073379 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543935 -0.169483 -0.527400 2 1 0 0.210239 0.198291 -1.492709 3 1 0 0.649449 -1.246454 -0.603025 4 6 0 -0.543935 0.169483 0.527400 5 1 0 -0.649449 1.246454 0.603025 6 1 0 -0.210239 -0.198291 1.492709 7 6 0 -1.870267 -0.454178 0.168896 8 1 0 -1.890350 -1.530919 0.165043 9 6 0 -2.956375 0.218997 -0.146433 10 1 0 -2.975049 1.293459 -0.153534 11 1 0 -3.873036 -0.274483 -0.407877 12 6 0 1.870267 0.454178 -0.168896 13 1 0 1.890350 1.530919 -0.165043 14 6 0 2.956375 -0.218997 0.146433 15 1 0 2.975049 -1.293459 0.153534 16 1 0 3.873036 0.274483 0.407877 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9074172 1.3638129 1.3465837 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|JCW311|12-Mar-2014 |0||# opt freq hf/3-21g geom=connectivity||Optimisation - 1,5-hexadien e (app)||0,1|C,0.543935,-0.169483,-0.5274|H,0.210239,0.198291,-1.49270 9|H,0.649449,-1.246454,-0.603025|C,-0.543935,0.169483,0.5274|H,-0.6494 49,1.246454,0.603025|H,-0.210239,-0.198291,1.492709|C,-1.870267,-0.454 178,0.168896|H,-1.89035,-1.530919,0.165043|C,-2.956375,0.218997,-0.146 433|H,-2.975049,1.293459,-0.153534|H,-3.873036,-0.274483,-0.407877|C,1 .870267,0.454178,-0.168896|H,1.89035,1.530919,-0.165043|C,2.956375,-0. 218997,0.146433|H,2.975049,-1.293459,0.153534|H,3.873036,0.274483,0.40 7877||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=4.106e- 009|RMSF=2.321e-005|Dipole=0.,0.,0.|Quadrupole=0.1213807,2.1317502,-2. 2531309,-0.0285393,1.2099038,-0.1765874|PG=CI [X(C6H10)]||@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) 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 Mar 12 12:18:36 2014. 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=1/1,3; 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app(1).chk" ---------------------------------- Optimisation - 1,5-hexadiene (app) ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.543935,-0.169483,-0.5274 H,0,0.210239,0.198291,-1.492709 H,0,0.649449,-1.246454,-0.603025 C,0,-0.543935,0.169483,0.5274 H,0,-0.649449,1.246454,0.603025 H,0,-0.210239,-0.198291,1.492709 C,0,-1.870267,-0.454178,0.168896 H,0,-1.89035,-1.530919,0.165043 C,0,-2.956375,0.218997,-0.146433 H,0,-2.975049,1.293459,-0.153534 H,0,-3.873036,-0.274483,-0.407877 C,0,1.870267,0.454178,-0.168896 H,0,1.89035,1.530919,-0.165043 C,0,2.956375,-0.218997,0.146433 H,0,2.975049,-1.293459,0.153534 H,0,3.873036,0.274483,0.407877 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0848 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5527 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.5089 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0848 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5089 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0769 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3161 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0746 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0734 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0769 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3161 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7137 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3455 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.9659 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4049 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 109.9638 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 111.3601 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.4049 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.3455 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 111.3601 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.7137 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 109.9638 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.9659 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 115.4995 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 124.8139 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 119.6788 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 121.8239 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 121.8666 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 116.3092 calculate D2E/DX2 analytically ! ! A19 A(1,12,13) 115.4995 calculate D2E/DX2 analytically ! ! A20 A(1,12,14) 124.8139 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6788 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8239 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8666 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3092 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -62.8279 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 58.9381 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 62.8279 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -58.234 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) 58.234 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,6) -58.9381 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) 55.802 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,14) -125.2221 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,13) 174.2514 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,14) -6.7727 calculate D2E/DX2 analytically ! ! D14 D(4,1,12,13) -64.3075 calculate D2E/DX2 analytically ! ! D15 D(4,1,12,14) 114.6684 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) 64.3075 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,9) -114.6684 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) -174.2514 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,9) 6.7727 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) -55.802 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,9) 125.2221 calculate D2E/DX2 analytically ! ! D22 D(4,7,9,10) -1.079 calculate D2E/DX2 analytically ! ! D23 D(4,7,9,11) 179.1028 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 179.9849 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 0.1668 calculate D2E/DX2 analytically ! ! D26 D(1,12,14,15) 1.079 calculate D2E/DX2 analytically ! ! D27 D(1,12,14,16) -179.1028 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -179.9849 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.1668 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 0.543935 -0.169483 -0.527400 2 1 0 0.210239 0.198291 -1.492709 3 1 0 0.649449 -1.246454 -0.603025 4 6 0 -0.543935 0.169483 0.527400 5 1 0 -0.649449 1.246454 0.603025 6 1 0 -0.210239 -0.198291 1.492709 7 6 0 -1.870267 -0.454178 0.168896 8 1 0 -1.890350 -1.530919 0.165043 9 6 0 -2.956375 0.218997 -0.146433 10 1 0 -2.975049 1.293459 -0.153534 11 1 0 -3.873036 -0.274483 -0.407877 12 6 0 1.870267 0.454178 -0.168896 13 1 0 1.890350 1.530919 -0.165043 14 6 0 2.956375 -0.218997 0.146433 15 1 0 2.975049 -1.293459 0.153534 16 1 0 3.873036 0.274483 0.407877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.084767 1.752635 0.000000 4 C 1.552727 2.156490 2.169540 0.000000 5 H 2.169540 2.495959 3.058804 1.084767 0.000000 6 H 2.156490 3.040855 2.495959 1.085556 1.752635 7 C 2.528686 2.741378 2.751823 1.508852 2.137993 8 H 2.873800 3.186029 2.668600 2.198978 3.073347 9 C 3.542347 3.440978 3.918927 2.505268 2.634248 10 H 3.829259 3.624754 4.448616 2.763568 2.446018 11 H 4.419835 4.251295 4.629868 3.486368 3.704954 12 C 1.508852 2.138610 2.137993 2.528686 2.751823 13 H 2.198978 2.522175 3.073347 2.873800 2.668600 14 C 2.505268 3.225241 2.634248 3.542347 3.918927 15 H 2.763568 3.546774 2.446018 3.829259 4.448616 16 H 3.486368 4.127241 3.704954 4.419835 4.629868 6 7 8 9 10 6 H 0.000000 7 C 2.138610 0.000000 8 H 2.522175 1.076935 0.000000 9 C 3.225241 1.316141 2.072591 0.000000 10 H 3.546774 2.092544 3.042232 1.074648 0.000000 11 H 4.127241 2.091899 2.416177 1.073379 1.824695 12 C 2.741378 3.864040 4.265485 4.832420 4.917491 13 H 3.186029 4.265485 4.876218 5.021178 4.871204 14 C 3.440978 4.832420 5.021178 5.936179 6.128564 15 H 3.624754 4.917491 4.871204 6.128564 6.495391 16 H 4.251295 5.794272 6.044424 6.852094 6.946205 11 12 13 14 15 11 H 0.000000 12 C 5.794272 0.000000 13 H 6.044424 1.076935 0.000000 14 C 6.852094 1.316141 2.072591 0.000000 15 H 6.946205 2.092544 3.042232 1.074648 0.000000 16 H 7.808230 2.091899 2.416177 1.073379 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543935 -0.169483 -0.527400 2 1 0 0.210239 0.198291 -1.492709 3 1 0 0.649449 -1.246454 -0.603025 4 6 0 -0.543935 0.169483 0.527400 5 1 0 -0.649449 1.246454 0.603025 6 1 0 -0.210239 -0.198291 1.492709 7 6 0 -1.870267 -0.454178 0.168896 8 1 0 -1.890350 -1.530919 0.165043 9 6 0 -2.956375 0.218997 -0.146433 10 1 0 -2.975049 1.293459 -0.153534 11 1 0 -3.873036 -0.274483 -0.407877 12 6 0 1.870267 0.454178 -0.168896 13 1 0 1.890350 1.530919 -0.165043 14 6 0 2.956375 -0.218997 0.146433 15 1 0 2.975049 -1.293459 0.153534 16 1 0 3.873036 0.274483 0.407877 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9074172 1.3638129 1.3465837 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 213.0959973249 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_app(1).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) = -231.692535261 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= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-11 9.49D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.42D-13 1.13D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 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 5.01D-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= 2.52D-03 1.46D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 8.66D-05 2.79D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.36D-06 2.19D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.39D-08 1.92D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.04D-10 1.79D-06. 19 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 7.64D-13 1.08D-07. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.95D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 165 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 -11.16817 -11.16796 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09912 -1.05403 -0.97645 -0.86632 Alpha occ. eigenvalues -- -0.76231 -0.75262 -0.65916 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56627 -0.56537 -0.52799 -0.49669 -0.48255 Alpha occ. eigenvalues -- -0.46365 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39231 0.43791 0.51323 0.53017 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85539 0.90358 0.92870 Alpha virt. eigenvalues -- 0.94065 0.98691 0.99998 1.01562 1.01847 Alpha virt. eigenvalues -- 1.09458 1.10515 1.11894 1.12370 1.12460 Alpha virt. eigenvalues -- 1.19322 1.21502 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36151 1.36846 1.39494 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43027 1.46180 1.62114 1.66274 1.72136 Alpha virt. eigenvalues -- 1.76261 1.81110 1.98569 2.16362 2.22784 Alpha virt. eigenvalues -- 2.52952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463011 0.382663 0.391658 0.234552 -0.043515 -0.049134 2 H 0.382663 0.501000 -0.022573 -0.049134 -0.001046 0.003368 3 H 0.391658 -0.022573 0.499296 -0.043515 0.002815 -0.001046 4 C 0.234552 -0.049134 -0.043515 5.463011 0.391658 0.382663 5 H -0.043515 -0.001046 0.002815 0.391658 0.499296 -0.022573 6 H -0.049134 0.003368 -0.001046 0.382663 -0.022573 0.501000 7 C -0.082150 0.000958 -0.000106 0.273819 -0.049644 -0.045530 8 H -0.000137 0.000209 0.001404 -0.040166 0.002212 -0.000554 9 C 0.000763 0.000917 0.000182 -0.080082 0.001784 0.000950 10 H 0.000056 0.000062 0.000003 -0.001949 0.002263 0.000058 11 H -0.000070 -0.000010 0.000000 0.002628 0.000055 -0.000059 12 C 0.273819 -0.045530 -0.049644 -0.082150 -0.000106 0.000958 13 H -0.040166 -0.000554 0.002212 -0.000137 0.001404 0.000209 14 C -0.080082 0.000950 0.001784 0.000763 0.000182 0.000917 15 H -0.001949 0.000058 0.002263 0.000056 0.000003 0.000062 16 H 0.002628 -0.000059 0.000055 -0.000070 0.000000 -0.000010 7 8 9 10 11 12 1 C -0.082150 -0.000137 0.000763 0.000056 -0.000070 0.273819 2 H 0.000958 0.000209 0.000917 0.000062 -0.000010 -0.045530 3 H -0.000106 0.001404 0.000182 0.000003 0.000000 -0.049644 4 C 0.273819 -0.040166 -0.080082 -0.001949 0.002628 -0.082150 5 H -0.049644 0.002212 0.001784 0.002263 0.000055 -0.000106 6 H -0.045530 -0.000554 0.000950 0.000058 -0.000059 0.000958 7 C 5.268823 0.398238 0.544592 -0.054805 -0.051141 0.004458 8 H 0.398238 0.459325 -0.040979 0.002310 -0.002116 -0.000033 9 C 0.544592 -0.040979 5.195526 0.399801 0.396010 -0.000055 10 H -0.054805 0.002310 0.399801 0.469528 -0.021668 -0.000001 11 H -0.051141 -0.002116 0.396010 -0.021668 0.466147 0.000001 12 C 0.004458 -0.000033 -0.000055 -0.000001 0.000001 5.268823 13 H -0.000033 0.000000 0.000002 0.000000 0.000000 0.398238 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544592 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054805 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 13 14 15 16 1 C -0.040166 -0.080082 -0.001949 0.002628 2 H -0.000554 0.000950 0.000058 -0.000059 3 H 0.002212 0.001784 0.002263 0.000055 4 C -0.000137 0.000763 0.000056 -0.000070 5 H 0.001404 0.000182 0.000003 0.000000 6 H 0.000209 0.000917 0.000062 -0.000010 7 C -0.000033 -0.000055 -0.000001 0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398238 0.544592 -0.054805 -0.051141 13 H 0.459325 -0.040979 0.002310 -0.002116 14 C -0.040979 5.195526 0.399801 0.396010 15 H 0.002310 0.399801 0.469528 -0.021668 16 H -0.002116 0.396010 -0.021668 0.466147 Mulliken charges: 1 1 C -0.451947 2 H 0.228721 3 H 0.215212 4 C -0.451947 5 H 0.215212 6 H 0.228721 7 C -0.207424 8 H 0.220285 9 C -0.419412 10 H 0.204343 11 H 0.210223 12 C -0.207424 13 H 0.220285 14 C -0.419412 15 H 0.204343 16 H 0.210223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008014 4 C -0.008014 7 C 0.012860 9 C -0.004846 12 C 0.012860 14 C -0.004846 APT charges: 1 1 C 0.081290 2 H -0.018777 3 H -0.020748 4 C 0.081290 5 H -0.020748 6 H -0.018777 7 C 0.024168 8 H 0.011279 9 C -0.143439 10 H 0.036947 11 H 0.029280 12 C 0.024168 13 H 0.011279 14 C -0.143439 15 H 0.036947 16 H 0.029280 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041765 4 C 0.041765 7 C 0.035447 9 C -0.077212 12 C 0.035447 14 C -0.077212 Electronic spatial extent (au): = 910.2899 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= -38.8989 YY= -36.1949 ZZ= -42.0927 XY= -0.0384 XZ= 1.6274 YZ= -0.2375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1633 YY= 2.8673 ZZ= -3.0305 XY= -0.0384 XZ= 1.6274 YZ= -0.2375 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= -1018.1745 YYYY= -93.2249 ZZZZ= -87.8159 XXXY= 3.8888 XXXZ= 36.2345 YYYX= -1.7156 YYYZ= -0.1219 ZZZX= 1.0223 ZZZY= -1.3302 XXYY= -183.2126 XXZZ= -217.8967 YYZZ= -33.4041 XXYZ= 1.2448 YYXZ= 0.6182 ZZXY= -0.2029 N-N= 2.130959973249D+02 E-N=-9.643671987605D+02 KE= 2.312832859510D+02 Symmetry AG KE= 1.171604393950D+02 Symmetry AU KE= 1.141228465560D+02 Exact polarizability: 85.796 -10.683 54.909 11.162 -2.514 32.638 Approx polarizability: 61.364 -9.979 50.811 9.472 -3.051 29.383 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 --- -8.3565 -2.8062 -1.6087 -0.0005 -0.0001 0.0007 Low frequencies --- 71.3354 85.6518 116.1105 Diagonal vibrational polarizability: 1.3860461 0.6884216 4.7863402 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 -- 71.3354 85.6518 116.1103 Red. masses -- 2.6539 2.7321 2.4543 Frc consts -- 0.0080 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3553 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 -0.04 0.03 0.12 0.00 0.18 -0.07 -0.06 0.09 -0.10 2 1 -0.04 0.05 0.13 0.06 0.30 -0.04 -0.18 0.25 0.01 3 1 -0.06 0.03 0.09 -0.11 0.18 -0.16 -0.07 0.10 -0.28 4 6 -0.04 0.03 0.12 0.00 0.18 -0.07 0.06 -0.09 0.10 5 1 -0.06 0.03 0.09 -0.11 0.18 -0.16 0.07 -0.10 0.28 6 1 -0.04 0.05 0.13 0.06 0.30 -0.04 0.18 -0.25 -0.01 7 6 -0.02 0.00 0.10 0.06 0.00 0.04 0.03 -0.04 0.12 8 1 -0.06 0.00 0.33 0.20 -0.01 0.13 -0.06 -0.04 0.29 9 6 0.05 -0.03 -0.21 -0.05 -0.18 0.03 0.13 0.02 -0.10 10 1 0.10 -0.03 -0.45 -0.20 -0.18 -0.06 0.24 0.02 -0.27 11 1 0.07 -0.05 -0.24 0.01 -0.33 0.12 0.11 0.07 -0.11 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 -- 248.7441 376.4457 444.6130 Red. masses -- 1.7820 2.5310 1.9625 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4332 0.0000 0.0000 Raman Activ -- 0.0000 11.2656 6.8859 Depolar (P) -- 0.0000 0.4790 0.5546 Depolar (U) -- 0.0000 0.6477 0.7135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.14 -0.06 -0.08 0.00 -0.07 -0.03 -0.08 2 1 -0.10 -0.05 0.13 -0.10 -0.22 -0.04 -0.09 0.18 0.01 3 1 -0.04 0.03 0.20 -0.04 -0.09 0.17 -0.23 -0.04 -0.24 4 6 -0.03 0.04 0.14 0.06 0.08 0.00 0.07 0.03 0.08 5 1 -0.04 0.03 0.20 0.04 0.09 -0.17 0.23 0.04 0.24 6 1 -0.10 -0.05 0.13 0.10 0.22 0.04 0.09 -0.18 -0.01 7 6 0.04 0.02 -0.10 0.17 0.00 -0.04 0.03 0.15 0.02 8 1 0.17 0.01 -0.41 0.29 0.00 -0.28 0.14 0.14 -0.10 9 6 -0.01 -0.04 -0.03 0.16 0.00 0.02 -0.07 -0.05 -0.04 10 1 -0.16 -0.04 0.27 0.12 0.00 0.28 -0.37 -0.05 0.02 11 1 0.09 -0.10 -0.27 0.21 0.02 -0.17 0.09 -0.29 -0.15 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 0.05 -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 -- 505.4779 682.3015 744.7904 Red. masses -- 1.9490 1.5747 1.4537 Frc consts -- 0.2934 0.4319 0.4751 IR Inten -- 2.7348 0.0000 32.9107 Raman Activ -- 0.0000 23.8552 0.0000 Depolar (P) -- 0.0000 0.5540 0.0000 Depolar (U) -- 0.0000 0.7130 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.01 0.03 -0.02 -0.06 -0.03 0.03 0.05 2 1 -0.05 0.28 0.06 -0.09 -0.18 -0.08 -0.16 -0.14 0.03 3 1 -0.29 0.06 -0.20 0.10 -0.02 0.10 -0.07 0.01 0.21 4 6 -0.10 0.06 -0.01 -0.03 0.02 0.06 -0.03 0.03 0.05 5 1 -0.29 0.06 -0.20 -0.10 0.02 -0.10 -0.07 0.01 0.21 6 1 -0.05 0.28 0.06 0.09 0.18 0.08 -0.16 -0.14 0.03 7 6 0.00 -0.13 0.00 -0.09 -0.04 0.10 0.04 -0.02 -0.12 8 1 0.02 -0.13 -0.10 -0.03 -0.04 -0.21 -0.01 -0.01 0.18 9 6 0.10 0.03 0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 10 1 0.32 0.03 0.18 -0.05 0.01 0.31 0.15 -0.01 -0.27 11 1 0.01 0.26 -0.10 0.07 0.08 -0.50 -0.14 0.04 0.48 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 0.01 0.26 -0.10 -0.07 -0.08 0.50 -0.14 0.04 0.48 10 11 12 AU AU AG Frequencies -- 854.5324 975.5162 1027.9119 Red. masses -- 1.2447 2.9015 1.7796 Frc consts -- 0.5355 1.6268 1.1078 IR Inten -- 5.0327 0.3718 0.0000 Raman Activ -- 0.0000 0.0000 9.6787 Depolar (P) -- 0.0000 0.0000 0.2247 Depolar (U) -- 0.0000 0.0000 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.06 0.19 0.10 0.05 0.06 0.11 0.08 2 1 0.15 -0.38 -0.28 0.25 0.06 0.02 0.08 -0.04 0.02 3 1 -0.04 0.01 0.45 0.13 0.09 0.13 0.22 0.12 0.16 4 6 -0.05 0.05 -0.06 0.19 0.10 0.05 -0.06 -0.11 -0.08 5 1 -0.04 0.01 0.45 0.13 0.09 0.13 -0.22 -0.12 -0.16 6 1 0.15 -0.38 -0.28 0.25 0.06 0.02 -0.08 0.04 -0.02 7 6 0.00 -0.01 0.04 -0.10 -0.11 -0.03 0.03 0.05 0.05 8 1 0.08 -0.01 0.00 -0.04 -0.12 -0.01 -0.18 0.06 -0.03 9 6 0.02 -0.01 0.00 -0.11 -0.02 -0.03 0.06 0.04 0.03 10 1 0.09 -0.01 0.07 0.25 -0.01 0.05 -0.34 0.03 -0.05 11 1 0.03 0.05 -0.12 -0.31 0.36 -0.07 0.30 -0.34 -0.10 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 -0.06 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 -- 1050.6462 1095.2139 1112.1389 Red. masses -- 2.8330 1.6692 1.2406 Frc consts -- 1.8425 1.1796 0.9041 IR Inten -- 0.0000 0.0000 153.0272 Raman Activ -- 14.2318 9.5211 0.0000 Depolar (P) -- 0.5905 0.2239 0.0000 Depolar (U) -- 0.7425 0.3659 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.08 -0.09 -0.01 -0.01 0.16 0.00 0.00 0.00 2 1 0.41 0.19 -0.05 0.12 0.26 0.21 0.00 -0.01 -0.01 3 1 0.15 -0.07 -0.32 -0.21 -0.01 -0.12 0.02 0.00 0.00 4 6 -0.25 0.08 0.09 0.01 0.01 -0.16 0.00 0.00 0.00 5 1 -0.15 0.07 0.32 0.21 0.01 0.12 0.02 0.00 0.00 6 1 -0.41 -0.19 0.05 -0.12 -0.26 -0.21 0.00 -0.01 -0.01 7 6 0.04 0.04 0.02 -0.01 0.01 0.04 0.00 0.00 0.01 8 1 0.21 0.05 0.11 0.16 0.01 0.08 -0.05 0.00 0.22 9 6 0.05 -0.02 0.02 -0.02 -0.03 0.05 0.03 0.00 -0.10 10 1 0.12 -0.02 0.03 0.20 -0.02 -0.06 -0.15 0.00 0.56 11 1 0.06 0.00 -0.01 0.04 0.12 -0.44 -0.10 0.01 0.31 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 -0.12 0.02 -0.03 -0.20 0.02 0.06 -0.15 0.00 0.56 16 1 -0.06 0.00 0.01 -0.04 -0.12 0.44 -0.10 0.01 0.31 16 17 18 AG AU AG Frequencies -- 1113.7135 1160.2605 1175.0698 Red. masses -- 1.2594 1.1755 1.3871 Frc consts -- 0.9204 0.9324 1.1285 IR Inten -- 0.0000 1.9316 0.0000 Raman Activ -- 4.6353 0.0000 18.2293 Depolar (P) -- 0.5564 0.0000 0.6269 Depolar (U) -- 0.7150 0.0000 0.7707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.02 0.01 0.01 -0.01 0.00 -0.05 2 1 -0.04 -0.09 -0.07 0.19 0.05 -0.04 -0.02 -0.06 -0.07 3 1 0.07 0.00 0.02 -0.16 -0.01 0.06 0.02 -0.01 0.05 4 6 0.00 0.00 0.05 0.02 0.01 0.01 0.01 0.00 0.05 5 1 -0.07 0.00 -0.02 -0.16 -0.01 0.06 -0.02 0.01 -0.05 6 1 0.04 0.09 0.07 0.19 0.05 -0.04 0.02 0.06 0.07 7 6 0.00 -0.01 -0.02 -0.03 -0.03 0.05 0.03 -0.01 -0.10 8 1 0.02 -0.01 -0.28 -0.07 -0.03 -0.48 -0.20 -0.01 0.54 9 6 -0.03 0.01 0.09 0.03 0.03 -0.04 -0.02 0.00 0.05 10 1 0.12 0.01 -0.58 -0.15 0.02 -0.15 -0.05 0.00 0.08 11 1 0.07 -0.03 -0.18 0.00 -0.13 0.35 0.10 -0.01 -0.34 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 -- 1177.2933 1305.5972 1377.5289 Red. masses -- 1.2545 1.9292 1.3245 Frc consts -- 1.0245 1.9375 1.4809 IR Inten -- 9.6459 0.0000 1.7954 Raman Activ -- 0.0000 4.8358 0.0000 Depolar (P) -- 0.0000 0.7366 0.0000 Depolar (U) -- 0.0000 0.8483 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.01 0.14 -0.02 -0.02 -0.06 0.03 2 1 -0.16 -0.02 0.03 0.02 -0.16 -0.13 0.48 0.12 -0.08 3 1 0.24 0.01 -0.10 0.16 0.13 0.27 -0.40 -0.09 -0.02 4 6 -0.03 -0.02 -0.01 -0.01 -0.14 0.02 -0.02 -0.06 0.03 5 1 0.24 0.01 -0.10 -0.16 -0.13 -0.27 -0.40 -0.09 -0.02 6 1 -0.16 -0.02 0.03 -0.02 0.16 0.13 0.48 0.12 -0.08 7 6 0.01 0.05 0.06 0.06 0.11 0.02 0.05 0.06 -0.02 8 1 0.38 0.04 -0.25 0.30 0.11 0.08 0.08 0.06 0.08 9 6 -0.02 -0.05 -0.03 -0.06 -0.05 -0.02 -0.04 -0.02 -0.01 10 1 0.28 -0.03 -0.01 0.27 -0.04 0.07 0.10 -0.01 0.01 11 1 -0.20 0.20 0.15 -0.21 0.26 -0.05 -0.13 0.15 -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 -- 1429.8419 1443.5648 1469.6187 Red. masses -- 1.2820 1.1097 1.2536 Frc consts -- 1.5443 1.3625 1.5951 IR Inten -- 0.3828 0.0000 1.1938 Raman Activ -- 0.0000 75.2469 0.0000 Depolar (P) -- 0.0000 0.5866 0.0000 Depolar (U) -- 0.0000 0.7395 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.05 -0.02 0.02 -0.03 0.02 -0.01 -0.01 2 1 0.42 0.03 -0.12 0.43 -0.01 -0.20 -0.09 -0.02 0.03 3 1 0.47 0.07 -0.14 -0.37 -0.02 0.17 -0.17 -0.04 0.02 4 6 -0.08 0.01 0.05 0.02 -0.02 0.03 0.02 -0.01 -0.01 5 1 0.47 0.07 -0.14 0.37 0.02 -0.17 -0.17 -0.04 0.02 6 1 0.42 0.03 -0.12 -0.43 0.01 0.20 -0.09 -0.02 0.03 7 6 -0.02 -0.04 -0.04 -0.02 0.01 0.01 0.00 -0.06 0.01 8 1 0.14 -0.04 0.07 -0.26 0.02 -0.10 0.56 -0.08 0.15 9 6 0.01 0.03 0.01 0.03 -0.03 0.01 -0.03 0.08 -0.01 10 1 -0.07 0.02 -0.05 0.14 -0.04 0.04 -0.30 0.08 -0.08 11 1 0.05 -0.08 0.05 0.05 -0.06 0.01 -0.01 0.03 -0.01 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 -- 1471.2247 1497.7844 1613.8215 Red. masses -- 1.2663 1.3063 1.1759 Frc consts -- 1.6148 1.7266 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.2663 9.8951 42.4397 Depolar (P) -- 0.2644 0.5648 0.4638 Depolar (U) -- 0.4182 0.7218 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 -0.11 -0.03 0.02 -0.02 0.01 0.01 2 1 0.24 -0.01 -0.12 0.41 0.00 -0.16 -0.05 -0.14 -0.04 3 1 -0.18 0.01 0.11 0.48 0.04 -0.23 0.06 0.02 -0.14 4 6 0.02 -0.03 0.02 0.11 0.03 -0.02 0.02 -0.01 -0.01 5 1 0.18 -0.01 -0.11 -0.48 -0.04 0.23 -0.06 -0.02 0.14 6 1 -0.24 0.01 0.12 -0.41 0.00 0.16 0.05 0.14 0.04 7 6 -0.02 -0.07 0.00 0.01 0.00 0.02 -0.08 0.02 -0.02 8 1 0.52 -0.08 0.14 -0.04 0.00 0.00 0.18 0.02 0.06 9 6 -0.01 0.07 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 10 1 -0.26 0.07 -0.07 -0.05 0.00 0.02 0.40 0.01 0.12 11 1 0.03 -0.03 0.01 -0.03 0.06 -0.03 0.22 -0.42 0.07 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 -- 1617.2557 1647.0839 1656.2291 Red. masses -- 1.1807 1.0889 1.0989 Frc consts -- 1.8195 1.7404 1.7760 IR Inten -- 2.7009 0.0000 12.6795 Raman Activ -- 0.0000 22.3574 0.0000 Depolar (P) -- 0.0000 0.7448 0.0000 Depolar (U) -- 0.0000 0.8537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.03 -0.03 -0.04 -0.02 -0.04 -0.05 2 1 -0.03 -0.10 -0.04 0.02 0.46 0.15 0.01 0.47 0.15 3 1 0.08 0.02 -0.09 0.21 -0.03 0.44 0.17 -0.04 0.46 4 6 -0.02 0.01 0.01 0.03 0.03 0.04 -0.02 -0.04 -0.05 5 1 0.08 0.02 -0.09 -0.21 0.03 -0.44 0.17 -0.04 0.46 6 1 -0.03 -0.10 -0.04 -0.02 -0.46 -0.15 0.01 0.47 0.15 7 6 0.08 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.20 -0.02 -0.06 0.04 0.00 0.00 -0.02 0.00 0.01 9 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.41 -0.02 -0.12 0.10 0.01 0.02 -0.07 0.00 -0.01 11 1 -0.22 0.43 -0.06 0.05 -0.10 0.02 -0.03 0.07 -0.01 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 -- 1855.6264 1858.1425 3198.7832 Red. masses -- 4.0010 4.0484 1.0574 Frc consts -- 8.1170 8.2354 6.3744 IR Inten -- 0.0000 16.8603 0.0000 Raman Activ -- 55.9249 0.0000 141.8199 Depolar (P) -- 0.1643 0.0000 0.1439 Depolar (U) -- 0.2823 0.0000 0.2516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.02 0.04 2 1 -0.11 -0.04 0.01 -0.08 -0.04 -0.01 -0.18 0.20 -0.50 3 1 0.10 0.01 0.02 0.12 0.02 0.00 0.04 -0.42 -0.01 4 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.01 -0.02 -0.04 5 1 -0.10 -0.01 -0.02 0.12 0.02 0.00 -0.04 0.42 0.01 6 1 0.11 0.04 -0.01 -0.08 -0.04 -0.01 0.18 -0.20 0.50 7 6 -0.24 0.10 -0.07 0.24 -0.10 0.07 0.00 0.00 0.00 8 1 0.24 0.13 0.07 -0.25 -0.13 -0.07 0.00 0.01 0.00 9 6 0.21 -0.12 0.06 -0.21 0.12 -0.06 0.00 0.00 0.00 10 1 -0.32 -0.17 -0.09 0.32 0.17 0.09 0.00 -0.01 0.00 11 1 0.02 0.34 0.01 -0.02 -0.33 -0.01 0.00 0.00 0.00 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 -0.33 -0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3206.0841 3228.9180 3253.1544 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4073 6.7732 6.8887 IR Inten -- 48.2096 0.0000 24.0996 Raman Activ -- 0.0000 111.3021 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 -0.01 -0.02 -0.04 0.01 -0.06 0.03 0.02 -0.06 0.03 2 1 0.17 -0.19 0.47 -0.13 0.13 -0.37 -0.14 0.15 -0.40 3 1 -0.05 0.46 0.02 -0.05 0.56 0.04 -0.05 0.52 0.04 4 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.03 0.02 -0.06 0.03 5 1 -0.05 0.46 0.02 0.05 -0.56 -0.04 -0.05 0.52 0.04 6 1 0.17 -0.19 0.47 0.13 -0.13 0.37 -0.14 0.15 -0.40 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 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 -- 3302.9137 3304.1617 3315.8702 Red. masses -- 1.0706 1.0695 1.0846 Frc consts -- 6.8815 6.8794 7.0263 IR Inten -- 0.0000 41.4715 12.2024 Raman Activ -- 48.9348 0.0000 0.0000 Depolar (P) -- 0.6424 0.0000 0.0000 Depolar (U) -- 0.7823 0.0000 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 0.01 -0.01 0.03 -0.02 0.02 -0.06 0.02 -0.01 0.04 3 1 0.00 -0.05 0.00 -0.01 0.11 0.01 0.01 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.05 0.00 -0.01 0.11 0.01 0.01 -0.05 0.00 6 1 -0.01 0.01 -0.03 -0.02 0.02 -0.06 0.02 -0.01 0.04 7 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 8 1 0.01 0.54 0.00 0.01 0.50 0.00 -0.01 -0.45 0.00 9 6 0.03 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.03 0.01 10 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 11 1 -0.29 -0.16 -0.08 -0.31 -0.17 -0.09 -0.23 -0.13 -0.06 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 -- 3315.8805 3385.4230 3385.4733 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0181 7.5218 7.5220 IR Inten -- 0.0000 0.0000 45.2843 Raman Activ -- 253.5376 153.5888 0.0000 Depolar (P) -- 0.1520 0.5936 0.0000 Depolar (U) -- 0.2639 0.7449 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 3 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 1 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 7 6 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.01 0.43 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 9 6 -0.03 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 10 1 0.00 -0.48 0.00 -0.01 0.43 0.00 0.02 -0.43 0.00 11 1 0.24 0.14 0.07 0.47 0.25 0.13 -0.47 -0.25 -0.13 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 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 113.452811323.305591340.23695 X 0.99998 -0.00414 0.00570 Y 0.00386 0.99888 0.04712 Z -0.00589 -0.04710 0.99887 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76343 0.06545 0.06463 Rotational constants (GHZ): 15.90742 1.36381 1.34658 Zero-point vibrational energy 401692.5 (Joules/Mol) 96.00682 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.64 123.23 167.06 357.89 541.62 (Kelvin) 639.70 727.27 981.68 1071.59 1229.48 1403.55 1478.93 1511.64 1575.77 1600.12 1602.38 1669.35 1690.66 1693.86 1878.46 1981.95 2057.22 2076.97 2114.45 2116.76 2154.97 2321.93 2326.87 2369.78 2382.94 2669.83 2673.45 4602.33 4612.83 4645.69 4680.56 4752.15 4753.95 4770.79 4770.81 4870.86 4870.93 Zero-point correction= 0.152997 (Hartree/Particle) Thermal correction to Energy= 0.159971 Thermal correction to Enthalpy= 0.160915 Thermal correction to Gibbs Free Energy= 0.121621 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532564 Sum of electronic and thermal Enthalpies= -231.531620 Sum of electronic and thermal Free Energies= -231.570914 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.383 23.385 82.701 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.800 Vibrational 98.606 17.423 16.772 Vibration 1 0.598 1.968 4.116 Vibration 2 0.601 1.959 3.757 Vibration 3 0.608 1.936 3.164 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.114366D-55 -55.941703 -128.810532 Total V=0 0.270209D+15 14.431701 33.230218 Vib (Bot) 0.243682D-68 -68.613176 -157.987675 Vib (Bot) 1 0.289064D+01 0.460995 1.061479 Vib (Bot) 2 0.240225D+01 0.380618 0.876406 Vib (Bot) 3 0.176159D+01 0.245905 0.566217 Vib (Bot) 4 0.785095D+00 -0.105078 -0.241951 Vib (Bot) 5 0.481487D+00 -0.317416 -0.730877 Vib (Bot) 6 0.387381D+00 -0.411861 -0.948346 Vib (Bot) 7 0.323560D+00 -0.490045 -1.128371 Vib (V=0) 0.575742D+02 1.760228 4.053075 Vib (V=0) 1 0.343357D+01 0.535746 1.233600 Vib (V=0) 2 0.295373D+01 0.470371 1.083070 Vib (V=0) 3 0.233117D+01 0.367575 0.846372 Vib (V=0) 4 0.143079D+01 0.155576 0.358228 Vib (V=0) 5 0.119414D+01 0.077055 0.177426 Vib (V=0) 6 0.113251D+01 0.054041 0.124433 Vib (V=0) 7 0.109556D+01 0.039636 0.091265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160574D+06 5.205675 11.986509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037106 -0.000062164 -0.000074057 2 1 -0.000013055 -0.000005004 -0.000002881 3 1 -0.000008253 -0.000001801 -0.000004702 4 6 -0.000037106 0.000062164 0.000074057 5 1 0.000008253 0.000001801 0.000004702 6 1 0.000013055 0.000005004 0.000002881 7 6 0.000000513 -0.000032566 -0.000003138 8 1 -0.000008419 -0.000002439 -0.000010081 9 6 0.000000495 -0.000001632 -0.000023271 10 1 -0.000001268 0.000004882 0.000005201 11 1 -0.000000461 0.000001840 0.000007851 12 6 -0.000000513 0.000032566 0.000003138 13 1 0.000008419 0.000002439 0.000010081 14 6 -0.000000495 0.000001632 0.000023271 15 1 0.000001268 -0.000004882 -0.000005201 16 1 0.000000461 -0.000001840 -0.000007851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074057 RMS 0.000023215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065535 RMS 0.000014101 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 0.04581 0.05119 0.05214 Eigenvalues --- 0.05224 0.05267 0.05356 0.08895 0.09239 Eigenvalues --- 0.12189 0.12766 0.12842 0.13670 0.14036 Eigenvalues --- 0.15070 0.15759 0.16514 0.18821 0.20196 Eigenvalues --- 0.20306 0.24615 0.29005 0.32241 0.33775 Eigenvalues --- 0.36413 0.36687 0.37398 0.37620 0.38871 Eigenvalues --- 0.38890 0.39514 0.39525 0.39953 0.39961 Eigenvalues --- 0.74220 0.74258 Angle between quadratic step and forces= 43.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013917 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R2 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R3 2.93423 0.00007 0.00000 0.00034 0.00034 2.93457 R4 2.85132 0.00003 0.00000 0.00007 0.00007 2.85138 R5 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R6 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R7 2.85132 0.00003 0.00000 0.00007 0.00007 2.85138 R8 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R9 2.48715 0.00001 0.00000 0.00001 0.00001 2.48716 R10 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R11 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48715 0.00001 0.00000 0.00001 0.00001 2.48716 R14 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R15 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 1.87996 -0.00001 0.00000 0.00003 0.00003 1.87999 A2 1.89099 0.00000 0.00000 -0.00007 -0.00007 1.89091 A3 1.91927 0.00002 0.00000 0.00018 0.00018 1.91944 A4 1.90948 0.00001 0.00000 -0.00002 -0.00002 1.90946 A5 1.91923 0.00002 0.00000 0.00011 0.00011 1.91934 A6 1.94360 -0.00004 0.00000 -0.00023 -0.00023 1.94337 A7 1.90948 0.00001 0.00000 -0.00002 -0.00002 1.90946 A8 1.89099 0.00000 0.00000 -0.00007 -0.00007 1.89091 A9 1.94360 -0.00004 0.00000 -0.00023 -0.00023 1.94337 A10 1.87996 -0.00001 0.00000 0.00003 0.00003 1.87999 A11 1.91923 0.00002 0.00000 0.00011 0.00011 1.91934 A12 1.91927 0.00002 0.00000 0.00018 0.00018 1.91944 A13 2.01585 0.00002 0.00000 0.00009 0.00009 2.01594 A14 2.17841 -0.00001 0.00000 -0.00007 -0.00007 2.17834 A15 2.08879 0.00000 0.00000 -0.00003 -0.00003 2.08876 A16 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A17 2.12697 0.00000 0.00000 0.00001 0.00001 2.12699 A18 2.02998 0.00000 0.00000 0.00000 0.00000 2.02997 A19 2.01585 0.00002 0.00000 0.00009 0.00009 2.01594 A20 2.17841 -0.00001 0.00000 -0.00007 -0.00007 2.17834 A21 2.08879 0.00000 0.00000 -0.00003 -0.00003 2.08876 A22 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A23 2.12697 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00000 0.00000 0.00000 2.02997 D1 -1.09655 0.00000 0.00000 -0.00002 -0.00002 -1.09657 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02866 0.00000 0.00000 -0.00003 -0.00003 1.02863 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09655 0.00000 0.00000 0.00002 0.00002 1.09657 D6 -1.01637 0.00000 0.00000 -0.00002 -0.00002 -1.01639 D7 1.01637 0.00000 0.00000 0.00002 0.00002 1.01639 D8 -1.02866 0.00000 0.00000 0.00003 0.00003 -1.02863 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97393 -0.00001 0.00000 0.00000 0.00000 0.97393 D11 -2.18554 -0.00001 0.00000 -0.00024 -0.00024 -2.18577 D12 3.04126 0.00001 0.00000 0.00022 0.00022 3.04148 D13 -0.11821 0.00000 0.00000 -0.00002 -0.00002 -0.11823 D14 -1.12238 0.00000 0.00000 0.00012 0.00012 -1.12225 D15 2.00134 0.00000 0.00000 -0.00012 -0.00012 2.00123 D16 1.12238 0.00000 0.00000 -0.00012 -0.00012 1.12225 D17 -2.00134 0.00000 0.00000 0.00012 0.00012 -2.00123 D18 -3.04126 -0.00001 0.00000 -0.00022 -0.00022 -3.04148 D19 0.11821 0.00000 0.00000 0.00002 0.00002 0.11823 D20 -0.97393 0.00001 0.00000 0.00000 0.00000 -0.97393 D21 2.18554 0.00001 0.00000 0.00024 0.00024 2.18577 D22 -0.01883 -0.00001 0.00000 -0.00026 -0.00026 -0.01909 D23 3.12593 0.00000 0.00000 -0.00003 -0.00003 3.12590 D24 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14132 D25 0.00291 0.00001 0.00000 0.00022 0.00022 0.00313 D26 0.01883 0.00001 0.00000 0.00026 0.00026 0.01909 D27 -3.12593 0.00000 0.00000 0.00003 0.00003 -3.12590 D28 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14132 D29 -0.00291 -0.00001 0.00000 -0.00022 -0.00022 -0.00313 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-3.861017D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5527 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7137 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3455 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9659 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4049 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9638 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3601 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4049 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3455 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3601 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7137 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9638 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9659 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.4995 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.8139 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6788 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8239 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8666 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3092 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.4995 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.8139 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6788 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8239 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8666 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3092 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8279 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.9381 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.8279 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.234 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 58.234 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -58.9381 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 55.802 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -125.2221 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 174.2514 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -6.7727 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -64.3075 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 114.6684 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.3075 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -114.6684 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -174.2514 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 6.7727 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -55.802 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 125.2221 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -1.079 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 179.1028 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9849 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.1668 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) 1.079 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) -179.1028 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9849 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|JCW311|12-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Op timisation - 1,5-hexadiene (app)||0,1|C,0.543935,-0.169483,-0.5274|H,0 .210239,0.198291,-1.492709|H,0.649449,-1.246454,-0.603025|C,-0.543935, 0.169483,0.5274|H,-0.649449,1.246454,0.603025|H,-0.210239,-0.198291,1. 492709|C,-1.870267,-0.454178,0.168896|H,-1.89035,-1.530919,0.165043|C, -2.956375,0.218997,-0.146433|H,-2.975049,1.293459,-0.153534|H,-3.87303 6,-0.274483,-0.407877|C,1.870267,0.454178,-0.168896|H,1.89035,1.530919 ,-0.165043|C,2.956375,-0.218997,0.146433|H,2.975049,-1.293459,0.153534 |H,3.873036,0.274483,0.407877||Version=EM64W-G09RevD.01|State=1-AG|HF= -231.6925353|RMSD=3.831e-010|RMSF=2.321e-005|ZeroPoint=0.1529966|Therm 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